USER MOD reduce.3.24.130724 H: found=0, std=0, add=893, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 906 hydrogens (24 hets) HEADER TRANSCRIPTION 14-DEC-17 6F9K TITLE TRYPTOPHAN REPRESSOR TRPR FROM E.COLI WITH 5-METHYL-L-TRYPTOPHAN AS TITLE 2 LIGAND COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRP OPERON REPRESSOR; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI (STRAIN K12); SOURCE 3 ORGANISM_TAXID: 83333; SOURCE 4 GENE: TRPR, RTRY, B4393, JW4356; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PET21 KEYWDS LIGAND BINDING, TRANSCRIPTION EXPDTA X-RAY DIFFRACTION AUTHOR A.C.STIEL,S.SHANMUGARATNAM,B.HOCKER REVDAT 1 30-JAN-19 6F9K 0 JRNL AUTH A.C.STIEL,S.SHANMUGARATNAM,B.HOCKER JRNL TITL TRYPTOPHAN REPRESSOR TRPR FROM E.COLI: A LIGAND BINDING JRNL TITL 2 STUDY JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 1.40 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.88 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.330 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6 REMARK 3 NUMBER OF REFLECTIONS : 26294 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.194 REMARK 3 R VALUE (WORKING SET) : 0.193 REMARK 3 FREE R VALUE : 0.206 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 1315 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 20.8823 - 2.9087 1.00 2992 158 0.1766 0.1840 REMARK 3 2 2.9087 - 2.3097 1.00 2830 148 0.1695 0.1833 REMARK 3 3 2.3097 - 2.0180 1.00 2784 147 0.1622 0.1823 REMARK 3 4 2.0180 - 1.8336 1.00 2756 145 0.1907 0.2192 REMARK 3 5 1.8336 - 1.7023 1.00 2760 146 0.2121 0.2323 REMARK 3 6 1.7023 - 1.6019 1.00 2744 144 0.2456 0.2718 REMARK 3 7 1.6019 - 1.5217 1.00 2723 143 0.3072 0.3366 REMARK 3 8 1.5217 - 1.4555 0.99 2697 142 0.3635 0.3530 REMARK 3 9 1.4555 - 1.3995 0.99 2693 142 0.4603 0.4463 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.220 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.040 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 21.58 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 43.38 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.009 971 REMARK 3 ANGLE : 0.959 1322 REMARK 3 CHIRALITY : 0.062 139 REMARK 3 PLANARITY : 0.007 167 REMARK 3 DIHEDRAL : 23.781 362 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 3 THROUGH 32 ) REMARK 3 ORIGIN FOR THE GROUP (A): 10.6201 16.6925 85.8644 REMARK 3 T TENSOR REMARK 3 T11: 0.2222 T22: 0.2381 REMARK 3 T33: 0.2501 T12: -0.0422 REMARK 3 T13: 0.0032 T23: 0.0254 REMARK 3 L TENSOR REMARK 3 L11: 1.0037 L22: 2.1154 REMARK 3 L33: 2.6169 L12: -1.1734 REMARK 3 L13: 1.2802 L23: -2.3226 REMARK 3 S TENSOR REMARK 3 S11: 0.1318 S12: 0.3641 S13: 0.1215 REMARK 3 S21: -0.1723 S22: -0.3985 S23: -0.1828 REMARK 3 S31: -0.1010 S32: 0.3413 S33: 0.3114 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 33 THROUGH 63 ) REMARK 3 ORIGIN FOR THE GROUP (A): -5.7994 16.4201 94.4535 REMARK 3 T TENSOR REMARK 3 T11: 0.1719 T22: 0.1856 REMARK 3 T33: 0.1973 T12: 0.0375 REMARK 3 T13: -0.0005 T23: -0.0353 REMARK 3 L TENSOR REMARK 3 L11: 1.4079 L22: 1.2588 REMARK 3 L33: 7.3016 L12: 0.6851 REMARK 3 L13: 0.4867 L23: -2.1950 REMARK 3 S TENSOR REMARK 3 S11: 0.0305 S12: -0.0659 S13: 0.1099 REMARK 3 S21: 0.0838 S22: -0.0388 S23: 0.0132 REMARK 3 S31: -0.2104 S32: -0.4014 S33: -0.0059 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 64 THROUGH 78 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.7959 9.3418 110.8982 REMARK 3 T TENSOR REMARK 3 T11: 0.4849 T22: 0.5590 REMARK 3 T33: 0.4249 T12: -0.1318 REMARK 3 T13: 0.0477 T23: 0.0208 REMARK 3 L TENSOR REMARK 3 L11: 6.0913 L22: 4.6431 REMARK 3 L33: 2.8648 L12: 5.3181 REMARK 3 L13: 3.7024 L23: 3.2368 REMARK 3 S TENSOR REMARK 3 S11: 0.2940 S12: -0.5433 S13: 0.0691 REMARK 3 S21: 1.1788 S22: -0.7959 S23: 0.8752 REMARK 3 S31: 0.8782 S32: -1.0782 S33: 0.4703 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 79 THROUGH 108 ) REMARK 3 ORIGIN FOR THE GROUP (A): 0.9061 19.3548 107.8584 REMARK 3 T TENSOR REMARK 3 T11: 0.1968 T22: 0.2457 REMARK 3 T33: 0.1750 T12: -0.0426 REMARK 3 T13: -0.0196 T23: -0.0226 REMARK 3 L TENSOR REMARK 3 L11: 1.8123 L22: 6.9180 REMARK 3 L33: 2.7046 L12: -1.7983 REMARK 3 L13: -0.2842 L23: 0.8526 REMARK 3 S TENSOR REMARK 3 S11: -0.0278 S12: -0.1299 S13: 0.0833 REMARK 3 S21: -0.0462 S22: 0.0526 S23: 0.0013 REMARK 3 S31: -0.1204 S32: -0.0517 S33: -0.0305 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 6F9K COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 15-DEC-17. REMARK 100 THE DEPOSITION ID IS D_1200007981. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-NOV-17 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 4 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : BESSY REMARK 200 BEAMLINE : 14.2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.918400 REMARK 200 MONOCHROMATOR : KMC-2 REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS 6M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 26294 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.400 REMARK 200 RESOLUTION RANGE LOW (A) : 20.880 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5 REMARK 200 DATA REDUNDANCY : 8.475 REMARK 200 R MERGE (I) : 0.07600 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 14.7400 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.44 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.5 REMARK 200 DATA REDUNDANCY IN SHELL : 8.61 REMARK 200 R MERGE FOR SHELL (I) : 5.00400 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 0.380 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER 2.8.0 REMARK 200 STARTING MODEL: 1TRO REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 53.05 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.62 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M CITRIC ACID PH3.5, 2.4M AMMONIUM REMARK 280 SULFATE, PH4.0 CRYO: +25% GLYCEROL, VAPOR DIFFUSION, SITTING REMARK 280 DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y,X,Z+3/4 REMARK 290 4555 Y,-X,Z+1/4 REMARK 290 5555 -X,Y,-Z REMARK 290 6555 X,-Y,-Z+1/2 REMARK 290 7555 Y,X,-Z+1/4 REMARK 290 8555 -Y,-X,-Z+3/4 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 45.41150 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 68.11725 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 22.70575 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 45.41150 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 22.70575 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 68.11725 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: 7110 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 12050 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -163.0 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 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 181.64600 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 465 ALA A 2 REMARK 465 LEU A 109 REMARK 465 GLU A 110 REMARK 465 HIS A 111 REMARK 465 HIS A 112 REMARK 465 HIS A 113 REMARK 465 HIS A 114 REMARK 465 HIS A 115 REMARK 465 HIS A 116 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 NH2 ARG A 15 O HOH A 301 2.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue D0Q A 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 202 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 203 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 204 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 205 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue D0Q A 206 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue D0Q A 207 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue D0Q A 208 DBREF 6F9K A 1 107 UNP P0A881 TRPR_ECOLI 1 107 SEQADV 6F9K ASP A 108 UNP P0A881 EXPRESSION TAG SEQADV 6F9K LEU A 109 UNP P0A881 EXPRESSION TAG SEQADV 6F9K GLU A 110 UNP P0A881 EXPRESSION TAG SEQADV 6F9K HIS A 111 UNP P0A881 EXPRESSION TAG SEQADV 6F9K HIS A 112 UNP P0A881 EXPRESSION TAG SEQADV 6F9K HIS A 113 UNP P0A881 EXPRESSION TAG SEQADV 6F9K HIS A 114 UNP P0A881 EXPRESSION TAG SEQADV 6F9K HIS A 115 UNP P0A881 EXPRESSION TAG SEQADV 6F9K HIS A 116 UNP P0A881 EXPRESSION TAG SEQRES 1 A 116 MET ALA GLN GLN SER PRO TYR SER ALA ALA MET ALA GLU SEQRES 2 A 116 GLN ARG HIS GLN GLU TRP LEU ARG PHE VAL ASP LEU LEU SEQRES 3 A 116 LYS ASN ALA TYR GLN ASN ASP LEU HIS LEU PRO LEU LEU SEQRES 4 A 116 ASN LEU MET LEU THR PRO ASP GLU ARG GLU ALA LEU GLY SEQRES 5 A 116 THR ARG VAL ARG ILE VAL GLU GLU LEU LEU ARG GLY GLU SEQRES 6 A 116 MET SER GLN ARG GLU LEU LYS ASN GLU LEU GLY ALA GLY SEQRES 7 A 116 ILE ALA THR ILE THR ARG GLY SER ASN SER LEU LYS ALA SEQRES 8 A 116 ALA PRO VAL GLU LEU ARG GLN TRP LEU GLU GLU VAL LEU SEQRES 9 A 116 LEU LYS SER ASP LEU GLU HIS HIS HIS HIS HIS HIS HET D0Q A 201 28 HET SO4 A 202 5 HET SO4 A 203 5 HET SO4 A 204 5 HET SO4 A 205 5 HET D0Q A 206 28 HET D0Q A 207 16 HET D0Q A 208 16 HETNAM D0Q 5-METHYL-L-TRYPTOPHAN HETNAM SO4 SULFATE ION FORMUL 2 D0Q 4(C12 H14 N2 O2) FORMUL 3 SO4 4(O4 S 2-) FORMUL 10 HOH *66(H2 O) HELIX 1 AA1 SER A 8 ASN A 32 1 25 HELIX 2 AA2 LEU A 34 LEU A 43 1 10 HELIX 3 AA3 THR A 44 GLY A 64 1 21 HELIX 4 AA4 SER A 67 GLY A 76 1 10 HELIX 5 AA5 GLY A 78 ALA A 92 1 15 HELIX 6 AA6 PRO A 93 ASP A 108 1 16 SITE *** AC1 12 ASN A 40 LEU A 41 LEU A 43 THR A 44 SITE *** AC1 12 ARG A 54 VAL A 58 ARG A 84 GLY A 85 SITE *** AC1 12 SER A 88 SO4 A 205 HOH A 311 HOH A 332 SITE *** AC2 9 THR A 44 ASP A 46 GLU A 47 THR A 83 SITE *** AC2 9 ASN A 87 D0Q A 207 HOH A 305 HOH A 322 SITE *** AC2 9 HOH A 323 SITE *** AC3 8 ARG A 15 PRO A 45 ARG A 48 LYS A 90 SITE *** AC3 8 ALA A 91 HOH A 313 HOH A 317 HOH A 343 SITE *** AC4 5 GLN A 14 GLU A 18 ARG A 21 ARG A 56 SITE *** AC4 5 GLU A 74 SITE *** AC5 5 THR A 81 ARG A 84 D0Q A 201 HOH A 302 SITE *** AC5 5 HOH A 305 SITE *** AC6 9 GLN A 3 PRO A 6 LEU A 61 LEU A 62 SITE *** AC6 9 GLY A 64 GLU A 102 LYS A 106 D0Q A 208 SITE *** AC6 9 HOH A 314 SITE *** AC7 5 LEU A 43 GLU A 47 ALA A 50 ARG A 54 SITE *** AC7 5 SO4 A 202 SITE *** AC8 9 GLN A 3 TYR A 7 GLU A 49 GLN A 68 SITE *** AC8 9 LYS A 90 D0Q A 206 HOH A 312 HOH A 314 SITE *** AC8 9 HOH A 338 CRYST1 53.146 53.146 90.823 90.00 90.00 90.00 P 43 2 2 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.018816 0.000000 0.000000 0.00000 SCALE2 0.000000 0.018816 0.000000 0.00000 SCALE3 0.000000 0.000000 0.011010 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 28 ASN B: amide:sc= -0.138 K(o=-0.27,f=-2.1) USER MOD Set 1.2: A 32 ASN :FLIP amide:sc= -0.132 F(o=-0.85,f=-0.27) USER MOD Set 2.1: A 28 ASN A: amide:sc= -0.187 X(o=-0.059,f=-0.027) USER MOD Set 2.2: A 31 GLN : amide:sc= 0.127 K(o=-0.059,f=-1.1) USER MOD Set 3.1: A 4 GLN : amide:sc= 0 X(o=-0.68,f=-0.85) USER MOD Set 3.2: A 11 MET CE A:methyl -105:sc= -0.224 (180deg=-0.878) USER MOD Set 3.3: A 11 MET CE B:methyl -168:sc= -0.0088 (180deg=-0.181) USER MOD Set 3.4: A 14 GLN : amide:sc= -0.448 X(o=-0.68,f=-1.1) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 5 SER OG : rot 151:sc= 1.52 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 141:sc= 0.221 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 17 GLN : amide:sc= -0.0728 X(o=-0.073,f=-0.25) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0.289 K(o=0.29,f=-3.4!) USER MOD Single : A 40 ASN : amide:sc= 0.975 K(o=0.97,f=-1.3!) USER MOD Single : A 42 MET CE :methyl -167:sc=-0.00231 (180deg=-0.144) USER MOD Single : A 44 THR OG1 : rot 175:sc= 0.0706 USER MOD Single : A 53 THR OG1 : rot 77:sc= 0.0402 USER MOD Single : A 66 MET CE :methyl -171:sc= -1.42 (180deg=-1.5) USER MOD Single : A 67 SER OG : rot -150:sc= 0.208 USER MOD Single : A 68 GLN : amide:sc= -0.957 K(o=-0.96,f=-4.7!) USER MOD Single : A 72 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0462) USER MOD Single : A 73 ASN : amide:sc= -0.0272 K(o=-0.027,f=-0.63) USER MOD Single : A 81 THR OG1 : rot -68:sc= 0.286 USER MOD Single : A 83 THR OG1 : rot 74:sc= 0.164 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.049) USER MOD Single : A 88 SER OG : rot 75:sc= 1.05 USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 106 LYS NZ :NH3+ -167:sc= -0.0391 (180deg=-0.173) USER MOD Single : A 107 SER OG : rot -51:sc= 0.877 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 3 17.086 -1.031 78.919 1.00 79.72 N ANISOU 1 N GLN A 3 11959 10289 8043 2982 273 -307 N ATOM 2 CA GLN A 3 17.035 0.319 79.471 1.00101.13 C ANISOU 2 CA GLN A 3 14323 13143 10961 2715 402 -198 C ATOM 3 C GLN A 3 17.899 0.442 80.723 1.00 72.21 C ANISOU 3 C GLN A 3 10331 9612 7494 2522 547 -33 C ATOM 4 O GLN A 3 18.364 -0.554 81.279 1.00 59.19 O ANISOU 4 O GLN A 3 8737 7927 5826 2593 548 -57 O ATOM 5 CB GLN A 3 15.596 0.719 79.807 1.00153.95 C ANISOU 5 CB GLN A 3 21006 19632 17856 2358 166 -378 C ATOM 6 CG GLN A 3 14.949 -0.119 80.901 1.00178.67 C ANISOU 6 CG GLN A 3 24159 22559 21168 2109 -31 -536 C ATOM 7 CD GLN A 3 13.741 0.559 81.511 1.00183.95 C ANISOU 7 CD GLN A 3 24680 23122 22089 1727 -178 -610 C ATOM 8 OE1 GLN A 3 12.989 1.251 80.826 1.00193.21 O ANISOU 8 OE1 GLN A 3 25894 24267 23249 1693 -245 -644 O ATOM 9 NE2 GLN A 3 13.557 0.372 82.812 1.00178.65 N ANISOU 9 NE2 GLN A 3 23835 22403 21640 1454 -218 -624 N ATOM 0 HA GLN A 3 17.383 0.918 78.792 1.00101.13 H new ATOM 0 HB2 GLN A 3 15.586 1.650 80.079 1.00153.95 H new ATOM 0 HB3 GLN A 3 15.057 0.653 79.003 1.00153.95 H new ATOM 0 HG2 GLN A 3 14.684 -0.977 80.533 1.00178.67 H new ATOM 0 HG3 GLN A 3 15.601 -0.298 81.596 1.00178.67 H new ATOM 0 HE21 GLN A 3 14.105 -0.119 83.258 1.00178.65 H new ATOM 0 HE22 GLN A 3 12.890 0.742 83.209 1.00178.65 H new ATOM 18 N GLN A 4 18.083 1.676 81.178 1.00 54.05 N ANISOU 18 N GLN A 4 7706 7447 5384 2269 647 132 N ATOM 19 CA GLN A 4 18.966 1.940 82.296 1.00 48.74 C ANISOU 19 CA GLN A 4 6726 6903 4889 2083 770 319 C ATOM 20 C GLN A 4 18.252 1.653 83.617 1.00 38.73 C ANISOU 20 C GLN A 4 5404 5453 3859 1734 607 154 C ATOM 21 O GLN A 4 17.024 1.545 83.697 1.00 39.34 O ANISOU 21 O GLN A 4 5607 5334 4004 1585 414 -58 O ATOM 22 CB GLN A 4 19.443 3.395 82.262 1.00 99.10 C ANISOU 22 CB GLN A 4 12811 13468 11373 1942 899 570 C ATOM 23 CG GLN A 4 20.300 3.735 81.047 1.00122.70 C ANISOU 23 CG GLN A 4 15785 16688 14149 2282 1092 806 C ATOM 24 CD GLN A 4 20.406 5.228 80.792 1.00115.82 C ANISOU 24 CD GLN A 4 14682 15944 13379 2123 1151 1009 C ATOM 25 OE1 GLN A 4 19.646 5.788 80.000 1.00158.07 O ANISOU 25 OE1 GLN A 4 20140 21245 18675 2143 1092 919 O ATOM 26 NE2 GLN A 4 21.359 5.878 81.450 1.00 56.04 N ANISOU 26 NE2 GLN A 4 6801 8531 5959 1959 1250 1293 N ATOM 0 H GLN A 4 17.703 2.374 80.849 1.00 54.05 H new ATOM 0 HA GLN A 4 19.737 1.355 82.225 1.00 48.74 H new ATOM 0 HB2 GLN A 4 18.670 3.980 82.275 1.00 99.10 H new ATOM 0 HB3 GLN A 4 19.952 3.578 83.067 1.00 99.10 H new ATOM 0 HG2 GLN A 4 21.190 3.370 81.173 1.00122.70 H new ATOM 0 HG3 GLN A 4 19.925 3.304 80.263 1.00122.70 H new ATOM 0 HE21 GLN A 4 21.871 5.454 81.995 1.00 56.04 H new ATOM 0 HE22 GLN A 4 21.464 6.723 81.331 1.00 56.04 H new ATOM 35 N SER A 5 19.037 1.545 84.663 1.00 33.34 N ANISOU 35 N SER A 5 4518 4847 3304 1608 687 278 N ATOM 36 CA SER A 5 18.428 1.374 85.969 1.00 27.15 C ANISOU 36 CA SER A 5 3660 3914 2741 1285 555 151 C ATOM 37 C SER A 5 17.631 2.619 86.350 1.00 27.46 C ANISOU 37 C SER A 5 3569 3909 2956 985 487 135 C ATOM 38 O SER A 5 18.114 3.746 86.205 1.00 28.35 O ANISOU 38 O SER A 5 3514 4153 3105 925 583 317 O ATOM 39 CB SER A 5 19.500 1.121 87.022 1.00 27.35 C ANISOU 39 CB SER A 5 3487 4042 2865 1207 659 308 C ATOM 40 OG SER A 5 18.891 1.118 88.303 1.00 25.87 O ANISOU 40 OG SER A 5 3220 3722 2888 892 541 198 O ATOM 0 H SER A 5 19.897 1.566 84.648 1.00 33.34 H new ATOM 0 HA SER A 5 17.830 0.611 85.929 1.00 27.15 H new ATOM 0 HB2 SER A 5 19.939 0.272 86.857 1.00 27.35 H new ATOM 0 HB3 SER A 5 20.184 1.808 86.977 1.00 27.35 H new ATOM 0 HG SER A 5 19.326 0.618 88.819 1.00 25.87 H new ATOM 46 N PRO A 6 16.430 2.454 86.917 1.00 26.58 N ANISOU 46 N PRO A 6 3519 3616 2965 789 317 -59 N ATOM 47 CA PRO A 6 15.721 3.602 87.484 1.00 27.83 C ANISOU 47 CA PRO A 6 3549 3737 3288 519 268 -61 C ATOM 48 C PRO A 6 16.451 4.258 88.651 1.00 21.34 C ANISOU 48 C PRO A 6 2506 2987 2616 314 340 87 C ATOM 49 O PRO A 6 16.075 5.370 89.041 1.00 25.46 O ANISOU 49 O PRO A 6 2941 3491 3242 128 315 118 O ATOM 50 CB PRO A 6 14.405 2.995 87.999 1.00 28.91 C ANISOU 50 CB PRO A 6 3781 3686 3516 389 88 -263 C ATOM 51 CG PRO A 6 14.343 1.630 87.478 1.00 31.74 C ANISOU 51 CG PRO A 6 4346 3962 3752 580 7 -373 C ATOM 52 CD PRO A 6 15.725 1.181 87.151 1.00 28.90 C ANISOU 52 CD PRO A 6 3992 3735 3254 806 160 -253 C ATOM 0 HA PRO A 6 15.621 4.301 86.819 1.00 27.83 H new ATOM 0 HB2 PRO A 6 14.381 2.995 88.969 1.00 28.91 H new ATOM 0 HB3 PRO A 6 13.644 3.515 87.696 1.00 28.91 H new ATOM 0 HG2 PRO A 6 13.943 1.038 88.134 1.00 31.74 H new ATOM 0 HG3 PRO A 6 13.783 1.597 86.687 1.00 31.74 H new ATOM 0 HD2 PRO A 6 16.122 0.677 87.879 1.00 28.90 H new ATOM 0 HD3 PRO A 6 15.743 0.610 86.367 1.00 28.90 H new ATOM 60 N TYR A 7 17.461 3.607 89.212 1.00 23.81 N ANISOU 60 N TYR A 7 2745 3367 2935 348 413 180 N ATOM 61 CA TYR A 7 18.128 4.087 90.421 1.00 25.18 C ANISOU 61 CA TYR A 7 2730 3582 3257 138 444 311 C ATOM 62 C TYR A 7 19.446 4.799 90.118 1.00 25.87 C ANISOU 62 C TYR A 7 2653 3853 3321 176 572 595 C ATOM 63 O TYR A 7 20.144 5.222 91.042 1.00 28.93 O ANISOU 63 O TYR A 7 2887 4278 3827 1 577 742 O ATOM 64 CB TYR A 7 18.293 2.920 91.423 1.00 24.82 C ANISOU 64 CB TYR A 7 2687 3477 3267 102 416 238 C ATOM 65 CG TYR A 7 16.961 2.217 91.632 1.00 21.65 C ANISOU 65 CG TYR A 7 2428 2901 2895 61 274 -1 C ATOM 66 CD1 TYR A 7 15.909 2.876 92.262 1.00 23.26 C ANISOU 66 CD1 TYR A 7 2611 3009 3220 -139 182 -84 C ATOM 67 CD2 TYR A 7 16.743 0.942 91.156 1.00 21.68 C ANISOU 67 CD2 TYR A 7 2596 2839 2803 234 222 -120 C ATOM 68 CE1 TYR A 7 14.685 2.286 92.388 1.00 21.01 C ANISOU 68 CE1 TYR A 7 2420 2591 2971 -174 55 -247 C ATOM 69 CE2 TYR A 7 15.519 0.328 91.298 1.00 21.24 C ANISOU 69 CE2 TYR A 7 2657 2621 2792 174 60 -299 C ATOM 70 CZ TYR A 7 14.491 1.022 91.932 1.00 18.89 C ANISOU 70 CZ TYR A 7 2289 2256 2632 -40 -16 -345 C ATOM 71 OH TYR A 7 13.282 0.400 92.000 1.00 23.70 O ANISOU 71 OH TYR A 7 2987 2727 3291 -91 -177 -474 O ATOM 0 H TYR A 7 17.782 2.871 88.903 1.00 23.81 H new ATOM 0 HA TYR A 7 17.567 4.762 90.834 1.00 25.18 H new ATOM 0 HB2 TYR A 7 18.951 2.289 91.090 1.00 24.82 H new ATOM 0 HB3 TYR A 7 18.626 3.256 92.270 1.00 24.82 H new ATOM 0 HD1 TYR A 7 16.042 3.731 92.602 1.00 23.26 H new ATOM 0 HD2 TYR A 7 17.435 0.488 90.731 1.00 21.68 H new ATOM 0 HE1 TYR A 7 13.984 2.750 92.786 1.00 21.01 H new ATOM 0 HE2 TYR A 7 15.381 -0.534 90.977 1.00 21.24 H new ATOM 0 HH TYR A 7 13.345 -0.371 91.673 1.00 23.70 H new ATOM 81 N SER A 8 19.791 4.987 88.849 1.00 23.15 N ANISOU 81 N SER A 8 2335 3628 2832 396 662 697 N ATOM 82 CA SER A 8 21.039 5.656 88.527 1.00 26.70 C ANISOU 82 CA SER A 8 2597 4278 3271 437 785 1016 C ATOM 83 C SER A 8 20.932 7.169 88.735 1.00 27.77 C ANISOU 83 C SER A 8 2619 4403 3531 195 723 1132 C ATOM 84 O SER A 8 19.855 7.760 88.708 1.00 27.75 O ANISOU 84 O SER A 8 2712 4267 3563 86 623 964 O ATOM 85 CB SER A 8 21.391 5.400 87.061 1.00 30.12 C ANISOU 85 CB SER A 8 3099 4854 3490 781 912 1103 C ATOM 86 OG SER A 8 20.438 6.036 86.231 1.00 30.24 O ANISOU 86 OG SER A 8 3233 4803 3453 800 854 982 O ATOM 0 H SER A 8 19.323 4.738 88.171 1.00 23.15 H new ATOM 0 HA SER A 8 21.724 5.303 89.116 1.00 26.70 H new ATOM 0 HB2 SER A 8 22.280 5.738 86.868 1.00 30.12 H new ATOM 0 HB3 SER A 8 21.405 4.447 86.883 1.00 30.12 H new ATOM 0 HG SER A 8 20.825 6.369 85.564 1.00 30.24 H new ATOM 92 N ALA A 9 22.089 7.799 88.939 1.00 30.92 N ANISOU 92 N ALA A 9 2810 4942 3998 112 772 1445 N ATOM 93 CA ALA A 9 22.145 9.259 88.994 1.00 31.46 C ANISOU 93 CA ALA A 9 2783 5001 4170 -99 695 1601 C ATOM 94 C ALA A 9 21.606 9.893 87.710 1.00 30.43 C ANISOU 94 C ALA A 9 2721 4906 3935 34 726 1586 C ATOM 95 O ALA A 9 20.930 10.925 87.754 1.00 33.63 O ANISOU 95 O ALA A 9 3168 5205 4404 -128 622 1528 O ATOM 96 CB ALA A 9 23.592 9.698 89.194 1.00 37.35 C ANISOU 96 CB ALA A 9 3400 5819 4973 -127 637 1847 C ATOM 0 H ALA A 9 22.845 7.404 89.047 1.00 30.92 H new ATOM 0 HA ALA A 9 21.591 9.553 89.734 1.00 31.46 H new ATOM 0 HB1 ALA A 9 23.634 10.666 89.231 1.00 37.35 H new ATOM 0 HB2 ALA A 9 23.931 9.328 90.024 1.00 37.35 H new ATOM 0 HB3 ALA A 9 24.132 9.379 88.454 1.00 37.35 H new ATOM 102 N ALA A 10 21.904 9.294 86.568 1.00 29.67 N ANISOU 102 N ALA A 10 2651 4957 3665 346 867 1642 N ATOM 103 CA ALA A 10 21.470 9.857 85.290 1.00 32.46 C ANISOU 103 CA ALA A 10 3072 5361 3900 499 906 1645 C ATOM 104 C ALA A 10 19.957 9.885 85.208 1.00 31.32 C ANISOU 104 C ALA A 10 3145 5009 3745 449 786 1296 C ATOM 105 O ALA A 10 19.363 10.874 84.764 1.00 31.62 O ANISOU 105 O ALA A 10 3207 5007 3800 376 734 1280 O ATOM 106 CB ALA A 10 22.013 9.026 84.135 1.00 33.11 C ANISOU 106 CB ALA A 10 3197 5622 3760 893 1078 1733 C ATOM 0 H ALA A 10 22.354 8.564 86.506 1.00 29.67 H new ATOM 0 HA ALA A 10 21.813 10.762 85.229 1.00 32.46 H new ATOM 0 HB1 ALA A 10 21.719 9.409 83.294 1.00 33.11 H new ATOM 0 HB2 ALA A 10 22.982 9.022 84.166 1.00 33.11 H new ATOM 0 HB3 ALA A 10 21.684 8.116 84.208 1.00 33.11 H new ATOM 112 N MET A 11 19.311 8.787 85.591 1.00 31.49 N ANISOU 112 N MET A 11 3321 4904 3739 495 738 1035 N ATOM 113 CA AMET A 11 17.854 8.771 85.573 0.51 30.65 C ANISOU 113 CA AMET A 11 3391 4612 3643 431 611 744 C ATOM 114 CA BMET A 11 17.855 8.771 85.571 0.49 30.61 C ANISOU 114 CA BMET A 11 3386 4607 3638 431 611 744 C ATOM 115 C MET A 11 17.279 9.685 86.648 1.00 28.16 C ANISOU 115 C MET A 11 3023 4167 3508 122 497 695 C ATOM 116 O MET A 11 16.239 10.316 86.429 1.00 31.53 O ANISOU 116 O MET A 11 3530 4499 3952 57 420 572 O ATOM 117 CB AMET A 11 17.328 7.343 85.738 0.51 30.91 C ANISOU 117 CB AMET A 11 3590 4538 3617 540 562 514 C ATOM 118 CB BMET A 11 17.330 7.341 85.718 0.49 30.99 C ANISOU 118 CB BMET A 11 3601 4550 3625 543 563 515 C ATOM 119 CG AMET A 11 17.548 6.432 84.517 0.51 34.87 C ANISOU 119 CG AMET A 11 4252 5103 3894 885 628 488 C ATOM 120 CG BMET A 11 17.605 6.437 84.499 0.49 34.07 C ANISOU 120 CG BMET A 11 4145 5010 3789 893 635 499 C ATOM 121 SD AMET A 11 16.745 6.999 82.992 0.51 43.62 S ANISOU 121 SD AMET A 11 5516 6205 4852 1050 603 421 S ATOM 122 SD BMET A 11 16.968 7.061 82.914 0.49 42.78 S ANISOU 122 SD BMET A 11 5387 6136 4733 1075 633 468 S ATOM 123 CE AMET A 11 18.082 7.919 82.216 0.51 36.62 C ANISOU 123 CE AMET A 11 4441 5587 3888 1194 803 778 C ATOM 124 CE BMET A 11 15.216 7.177 83.276 0.49 43.04 C ANISOU 124 CE BMET A 11 5545 5928 4880 857 421 184 C ATOM 0 H AMET A 11 19.686 8.060 85.858 0.51 31.49 H new ATOM 0 H BMET A 11 19.686 8.061 85.859 0.49 31.49 H new ATOM 0 HA AMET A 11 17.563 9.107 84.711 0.51 30.61 H new ATOM 0 HA BMET A 11 17.561 9.112 84.712 0.49 30.61 H new ATOM 0 HB2AMET A 11 17.758 6.940 86.509 0.51 30.99 H new ATOM 0 HB2BMET A 11 17.733 6.939 86.503 0.49 30.99 H new ATOM 0 HB3AMET A 11 16.378 7.381 85.931 0.51 30.99 H new ATOM 0 HB3BMET A 11 16.373 7.373 85.875 0.49 30.99 H new ATOM 0 HG2AMET A 11 18.501 6.353 84.356 0.51 34.07 H new ATOM 0 HG2BMET A 11 18.563 6.309 84.419 0.49 34.07 H new ATOM 0 HG3AMET A 11 17.221 5.544 84.729 0.51 34.07 H new ATOM 0 HG3BMET A 11 17.216 5.565 84.667 0.49 34.07 H new ATOM 0 HE1AMET A 11 17.916 8.870 82.307 0.51 43.04 H new ATOM 0 HE1BMET A 11 14.724 7.321 82.452 0.49 43.04 H new ATOM 0 HE2AMET A 11 18.922 7.695 82.647 0.51 43.04 H new ATOM 0 HE2BMET A 11 14.916 6.354 83.692 0.49 43.04 H new ATOM 0 HE3AMET A 11 18.131 7.688 81.275 0.51 43.04 H new ATOM 0 HE3BMET A 11 15.059 7.920 83.880 0.49 43.04 H new ATOM 141 N ALA A 12 17.951 9.807 87.792 1.00 29.50 N ANISOU 141 N ALA A 12 3072 4334 3801 -55 481 800 N ATOM 142 CA ALA A 12 17.489 10.764 88.790 1.00 28.60 C ANISOU 142 CA ALA A 12 2947 4093 3828 -315 368 769 C ATOM 143 C ALA A 12 17.540 12.188 88.245 1.00 23.82 C ANISOU 143 C ALA A 12 2304 3511 3236 -385 343 912 C ATOM 144 O ALA A 12 16.609 12.976 88.461 1.00 29.23 O ANISOU 144 O ALA A 12 3074 4072 3962 -492 254 799 O ATOM 145 CB ALA A 12 18.324 10.652 90.068 1.00 30.02 C ANISOU 145 CB ALA A 12 3024 4262 4120 -481 341 876 C ATOM 0 H ALA A 12 18.654 9.360 88.004 1.00 29.50 H new ATOM 0 HA ALA A 12 16.566 10.554 89.003 1.00 28.60 H new ATOM 0 HB1 ALA A 12 18.004 11.294 90.721 1.00 30.02 H new ATOM 0 HB2 ALA A 12 18.243 9.756 90.430 1.00 30.02 H new ATOM 0 HB3 ALA A 12 19.254 10.835 89.864 1.00 30.02 H new ATOM 151 N GLU A 13 18.622 12.536 87.551 1.00 28.91 N ANISOU 151 N GLU A 13 2816 4319 3848 -318 422 1179 N ATOM 152 CA GLU A 13 18.753 13.878 87.020 1.00 29.12 C ANISOU 152 CA GLU A 13 2791 4374 3899 -396 388 1350 C ATOM 153 C GLU A 13 17.699 14.119 85.951 1.00 29.14 C ANISOU 153 C GLU A 13 2919 4352 3800 -261 402 1192 C ATOM 154 O GLU A 13 17.072 15.184 85.908 1.00 30.43 O ANISOU 154 O GLU A 13 3133 4424 4004 -374 318 1162 O ATOM 155 CB GLU A 13 20.149 14.057 86.432 1.00 40.89 C ANISOU 155 CB GLU A 13 4082 6078 5375 -328 483 1710 C ATOM 156 CG GLU A 13 21.282 14.007 87.461 1.00 83.70 C ANISOU 156 CG GLU A 13 9396 11498 10908 -461 408 1855 C ATOM 157 CD GLU A 13 22.659 14.115 86.823 1.00115.62 C ANISOU 157 CD GLU A 13 13280 15721 14931 -325 445 2128 C ATOM 158 OE1 GLU A 13 22.977 15.187 86.268 1.00125.46 O ANISOU 158 OE1 GLU A 13 14459 17004 16205 -356 381 2287 O ATOM 159 OE2 GLU A 13 23.421 13.125 86.869 1.00126.26 O ANISOU 159 OE2 GLU A 13 14560 17176 16237 -179 533 2194 O ATOM 0 H GLU A 13 19.282 12.012 87.381 1.00 28.91 H new ATOM 0 HA GLU A 13 18.623 14.521 87.734 1.00 29.12 H new ATOM 0 HB2 GLU A 13 20.299 13.366 85.768 1.00 40.89 H new ATOM 0 HB3 GLU A 13 20.186 14.908 85.968 1.00 40.89 H new ATOM 0 HG2 GLU A 13 21.167 14.729 88.098 1.00 83.70 H new ATOM 0 HG3 GLU A 13 21.225 13.177 87.960 1.00 83.70 H new ATOM 166 N GLN A 14 17.478 13.126 85.089 1.00 26.61 N ANISOU 166 N GLN A 14 2673 4100 3339 -13 494 1088 N ATOM 167 CA GLN A 14 16.464 13.284 84.045 1.00 32.98 C ANISOU 167 CA GLN A 14 3614 4875 4043 117 488 937 C ATOM 168 C GLN A 14 15.090 13.466 84.672 1.00 28.51 C ANISOU 168 C GLN A 14 3169 4113 3550 -25 362 685 C ATOM 169 O GLN A 14 14.350 14.389 84.319 1.00 31.69 O ANISOU 169 O GLN A 14 3618 4462 3962 -75 312 648 O ATOM 170 CB GLN A 14 16.464 12.083 83.096 1.00 34.90 C ANISOU 170 CB GLN A 14 3963 5189 4108 413 571 853 C ATOM 171 CG GLN A 14 15.355 12.185 82.019 1.00 42.31 C ANISOU 171 CG GLN A 14 5068 6071 4937 539 530 686 C ATOM 172 CD GLN A 14 15.313 10.999 81.066 1.00 43.43 C ANISOU 172 CD GLN A 14 5376 6245 4882 840 570 587 C ATOM 173 OE1 GLN A 14 15.543 9.859 81.454 1.00 61.76 O ANISOU 173 OE1 GLN A 14 7757 8537 7171 916 569 510 O ATOM 174 NE2 GLN A 14 14.992 11.270 79.814 1.00 39.34 N ANISOU 174 NE2 GLN A 14 4957 5770 4221 1019 590 582 N ATOM 0 H GLN A 14 17.892 12.372 85.089 1.00 26.61 H new ATOM 0 HA GLN A 14 16.680 14.076 83.527 1.00 32.98 H new ATOM 0 HB2 GLN A 14 17.329 12.017 82.662 1.00 34.90 H new ATOM 0 HB3 GLN A 14 16.341 11.269 83.608 1.00 34.90 H new ATOM 0 HG2 GLN A 14 14.495 12.266 82.459 1.00 42.31 H new ATOM 0 HG3 GLN A 14 15.488 12.997 81.506 1.00 42.31 H new ATOM 0 HE21 GLN A 14 14.837 12.082 79.576 1.00 39.34 H new ATOM 0 HE22 GLN A 14 14.938 10.635 79.237 1.00 39.34 H new ATOM 177 N ARG A 15 14.733 12.621 85.630 1.00 29.42 N ANISOU 177 N ARG A 15 3326 4132 3718 -86 315 532 N ATOM 178 CA BARG A 15 13.413 12.765 86.240 0.55 33.97 C ANISOU 178 CA BARG A 15 3994 4551 4362 -197 212 334 C ATOM 179 CA CARG A 15 13.414 12.770 86.218 0.45 34.13 C ANISOU 179 CA CARG A 15 4015 4573 4381 -194 213 334 C ATOM 180 C ARG A 15 13.305 14.062 87.030 1.00 31.21 C ANISOU 180 C ARG A 15 3617 4127 4115 -393 151 395 C ATOM 181 O ARG A 15 12.242 14.689 87.047 1.00 34.25 O ANISOU 181 O ARG A 15 4076 4423 4514 -432 93 296 O ATOM 182 CB BARG A 15 13.009 11.531 87.079 0.55 42.21 C ANISOU 182 CB BARG A 15 5078 5517 5442 -210 173 178 C ATOM 183 CB CARG A 15 13.023 11.503 86.978 0.45 42.07 C ANISOU 183 CB CARG A 15 5063 5505 5415 -195 177 180 C ATOM 184 CG BARG A 15 13.831 11.220 88.364 0.55 40.05 C ANISOU 184 CG BARG A 15 4719 5239 5260 -331 182 243 C ATOM 185 CG CARG A 15 13.164 10.179 86.140 0.45 43.60 C ANISOU 185 CG CARG A 15 5336 5743 5487 17 206 113 C ATOM 186 CD BARG A 15 13.346 9.927 89.128 0.55 30.75 C ANISOU 186 CD BARG A 15 3581 3986 4117 -333 142 87 C ATOM 187 CD CARG A 15 13.082 10.338 84.594 0.45 38.35 C ANISOU 187 CD CARG A 15 4754 5147 4672 215 240 131 C ATOM 188 NE BARG A 15 14.393 9.366 89.997 0.55 30.24 N ANISOU 188 NE BARG A 15 3434 3959 4098 -381 180 168 N ATOM 189 NE CARG A 15 12.526 9.163 83.912 0.45 23.72 N ANISOU 189 NE CARG A 15 3069 3237 2708 386 180 -24 N ATOM 190 CZ BARG A 15 14.677 9.814 91.219 0.55 38.03 C ANISOU 190 CZ BARG A 15 4364 4899 5185 -551 149 217 C ATOM 191 CZ CARG A 15 12.277 9.076 82.610 0.45 47.56 C ANISOU 191 CZ CARG A 15 6218 6276 5576 577 174 -55 C ATOM 192 NH1BARG A 15 13.978 10.818 91.737 0.55 44.77 N ANISOU 192 NH1BARG A 15 5257 5663 6090 -668 85 184 N ATOM 193 NH1CARG A 15 11.791 7.944 82.105 0.45 40.51 N ANISOU 193 NH1CARG A 15 5515 5296 4583 719 78 -202 N ATOM 194 NH2BARG A 15 15.663 9.266 91.930 0.55 34.34 N ANISOU 194 NH2BARG A 15 3819 4473 4757 -591 179 301 N ATOM 195 NH2CARG A 15 12.504 10.112 81.814 0.45 62.57 N ANISOU 195 NH2CARG A 15 8077 8274 7424 628 245 63 N ATOM 0 H BARG A 15 15.218 11.979 85.935 0.55 29.42 H new ATOM 0 H CARG A 15 15.216 11.982 85.942 0.45 29.42 H new ATOM 0 HA BARG A 15 12.770 12.815 85.515 0.55 34.13 H new ATOM 0 HA CARG A 15 12.756 12.869 85.513 0.45 34.13 H new ATOM 0 HB2BARG A 15 12.081 11.639 87.339 0.55 42.07 H new ATOM 0 HB2CARG A 15 13.575 11.431 87.773 0.45 42.07 H new ATOM 0 HB3BARG A 15 13.053 10.752 86.502 0.55 42.07 H new ATOM 0 HB3CARG A 15 12.104 11.588 87.277 0.45 42.07 H new ATOM 0 HG2BARG A 15 14.765 11.113 88.123 0.55 43.60 H new ATOM 0 HG2CARG A 15 14.014 9.767 86.360 0.45 43.60 H new ATOM 0 HG3BARG A 15 13.778 11.980 88.964 0.55 43.60 H new ATOM 0 HG3CARG A 15 12.469 9.564 86.421 0.45 43.60 H new ATOM 0 HD2BARG A 15 12.566 10.143 89.663 0.55 38.35 H new ATOM 0 HD2CARG A 15 12.537 11.112 84.384 0.45 38.35 H new ATOM 0 HD3BARG A 15 13.071 9.257 88.483 0.55 38.35 H new ATOM 0 HD3CARG A 15 13.970 10.514 84.247 0.45 38.35 H new ATOM 0 HE BARG A 15 14.852 8.704 89.696 0.55 23.72 H new ATOM 0 HE CARG A 15 12.347 8.474 84.395 0.45 23.72 H new ATOM 0 HH11BARG A 15 13.342 11.178 91.283 0.55 40.51 H new ATOM 0 HH11CARG A 15 11.640 7.273 82.621 0.45 40.51 H new ATOM 0 HH12BARG A 15 14.161 11.107 92.526 0.55 40.51 H new ATOM 0 HH12CARG A 15 11.629 7.884 81.263 0.45 40.51 H new ATOM 0 HH21BARG A 15 16.122 8.618 91.600 0.55 62.57 H new ATOM 0 HH21CARG A 15 12.814 10.845 82.140 0.45 62.57 H new ATOM 0 HH22BARG A 15 15.840 9.561 92.718 0.55 62.57 H new ATOM 0 HH22CARG A 15 12.341 10.051 80.972 0.45 62.57 H new ATOM 220 N HIS A 16 14.394 14.521 87.643 1.00 31.29 N ANISOU 220 N HIS A 16 3534 4168 4189 -509 150 573 N ATOM 221 CA HIS A 16 14.323 15.787 88.376 1.00 29.98 C ANISOU 221 CA HIS A 16 3391 3897 4103 -691 53 630 C ATOM 222 C HIS A 16 14.083 16.971 87.426 1.00 26.82 C ANISOU 222 C HIS A 16 3012 3508 3670 -679 36 708 C ATOM 223 O HIS A 16 13.217 17.821 87.681 1.00 27.36 O ANISOU 223 O HIS A 16 3184 3458 3754 -740 -38 624 O ATOM 224 CB HIS A 16 15.578 15.986 89.231 1.00 70.36 C ANISOU 224 CB HIS A 16 8414 9021 9298 -837 14 821 C ATOM 225 CG HIS A 16 15.504 17.174 90.139 1.00124.12 C ANISOU 225 CG HIS A 16 15304 15677 16178 -1025 -129 858 C ATOM 226 ND1 HIS A 16 14.516 17.326 91.088 1.00137.39 N ANISOU 226 ND1 HIS A 16 17131 17203 17868 -1065 -195 670 N ATOM 227 CD2 HIS A 16 16.292 18.271 90.237 1.00142.65 C ANISOU 227 CD2 HIS A 16 17629 17994 18576 -1164 -231 1066 C ATOM 228 CE1 HIS A 16 14.699 18.464 91.732 1.00147.11 C ANISOU 228 CE1 HIS A 16 18459 18308 19130 -1192 -326 736 C ATOM 229 NE2 HIS A 16 15.770 19.057 91.235 1.00141.64 N ANISOU 229 NE2 HIS A 16 17680 17686 18449 -1222 -357 937 N ATOM 0 H HIS A 16 15.161 14.131 87.649 1.00 31.29 H new ATOM 0 HA HIS A 16 13.561 15.749 88.976 1.00 29.98 H new ATOM 0 HB2 HIS A 16 15.726 15.190 89.765 1.00 70.36 H new ATOM 0 HB3 HIS A 16 16.346 16.083 88.647 1.00 70.36 H new ATOM 0 HD2 HIS A 16 17.045 18.457 89.725 1.00142.65 H new ATOM 0 HE1 HIS A 16 14.165 18.792 92.419 1.00147.11 H new ATOM 0 HE2 HIS A 16 16.089 19.813 91.494 1.00141.64 H new ATOM 237 N GLN A 17 14.812 17.031 86.303 1.00 27.82 N ANISOU 237 N GLN A 17 3045 3785 3740 -579 113 875 N ATOM 238 CA GLN A 17 14.659 18.156 85.383 1.00 29.06 C ANISOU 238 CA GLN A 17 3207 3966 3870 -571 99 973 C ATOM 239 C GLN A 17 13.293 18.140 84.707 1.00 24.71 C ANISOU 239 C GLN A 17 2777 3365 3246 -458 105 762 C ATOM 240 O GLN A 17 12.673 19.194 84.532 1.00 27.37 O ANISOU 240 O GLN A 17 3177 3628 3593 -512 46 749 O ATOM 241 CB GLN A 17 15.779 18.152 84.331 1.00 48.45 C ANISOU 241 CB GLN A 17 5514 6620 6272 -462 199 1231 C ATOM 242 CG GLN A 17 17.196 18.214 84.909 1.00112.35 C ANISOU 242 CG GLN A 17 13445 14791 14451 -577 190 1506 C ATOM 243 CD GLN A 17 17.409 19.386 85.853 1.00158.42 C ANISOU 243 CD GLN A 17 19295 20480 20418 -846 16 1611 C ATOM 244 OE1 GLN A 17 16.888 20.478 85.633 1.00189.73 O ANISOU 244 OE1 GLN A 17 23341 24352 24397 -918 -73 1605 O ATOM 245 NE2 GLN A 17 18.176 19.159 86.916 1.00161.20 N ANISOU 245 NE2 GLN A 17 19596 20796 20856 -980 -51 1693 N ATOM 0 H GLN A 17 15.389 16.440 86.063 1.00 27.82 H new ATOM 0 HA GLN A 17 14.724 18.972 85.903 1.00 29.06 H new ATOM 0 HB2 GLN A 17 15.697 17.350 83.791 1.00 48.45 H new ATOM 0 HB3 GLN A 17 15.651 18.908 83.737 1.00 48.45 H new ATOM 0 HG2 GLN A 17 17.382 17.388 85.382 1.00112.35 H new ATOM 0 HG3 GLN A 17 17.834 18.274 84.180 1.00112.35 H new ATOM 0 HE21 GLN A 17 18.524 18.382 87.037 1.00161.20 H new ATOM 0 HE22 GLN A 17 18.324 19.789 87.482 1.00161.20 H new ATOM 254 N GLU A 18 12.788 16.950 84.358 1.00 24.06 N ANISOU 254 N GLU A 18 2740 3310 3093 -310 157 602 N ATOM 255 CA GLU A 18 11.468 16.863 83.738 1.00 25.75 C ANISOU 255 CA GLU A 18 3063 3469 3251 -223 133 421 C ATOM 256 C GLU A 18 10.376 17.260 84.716 1.00 23.59 C ANISOU 256 C GLU A 18 2859 3047 3056 -343 48 287 C ATOM 257 O GLU A 18 9.414 17.941 84.339 1.00 23.71 O ANISOU 257 O GLU A 18 2937 3014 3059 -334 14 229 O ATOM 258 CB GLU A 18 11.225 15.457 83.171 1.00 24.22 C ANISOU 258 CB GLU A 18 2925 3312 2967 -53 163 298 C ATOM 259 CG GLU A 18 12.156 15.156 81.990 1.00 28.59 C ANISOU 259 CG GLU A 18 3452 4020 3391 139 262 427 C ATOM 260 CD GLU A 18 12.067 13.727 81.471 1.00 31.34 C ANISOU 260 CD GLU A 18 3905 4382 3622 335 276 307 C ATOM 261 OE1 GLU A 18 11.427 12.880 82.121 1.00 28.60 O ANISOU 261 OE1 GLU A 18 3621 3926 3318 290 199 144 O ATOM 262 OE2 GLU A 18 12.647 13.465 80.385 1.00 32.51 O ANISOU 262 OE2 GLU A 18 4082 4648 3622 549 357 389 O ATOM 0 H GLU A 18 13.188 16.197 84.471 1.00 24.06 H new ATOM 0 HA GLU A 18 11.440 17.491 83.000 1.00 25.75 H new ATOM 0 HB2 GLU A 18 11.363 14.798 83.869 1.00 24.22 H new ATOM 0 HB3 GLU A 18 10.302 15.378 82.884 1.00 24.22 H new ATOM 0 HG2 GLU A 18 11.949 15.766 81.265 1.00 28.59 H new ATOM 0 HG3 GLU A 18 13.071 15.335 82.259 1.00 28.59 H new ATOM 269 N TRP A 19 10.522 16.850 85.976 1.00 24.29 N ANISOU 269 N TRP A 19 2938 3073 3218 -439 21 250 N ATOM 270 CA TRP A 19 9.585 17.261 87.020 1.00 23.21 C ANISOU 270 CA TRP A 19 2870 2810 3140 -524 -41 153 C ATOM 271 C TRP A 19 9.511 18.781 87.131 1.00 21.54 C ANISOU 271 C TRP A 19 2717 2529 2938 -599 -92 227 C ATOM 272 O TRP A 19 8.413 19.357 87.174 1.00 23.00 O ANISOU 272 O TRP A 19 2981 2646 3111 -575 -119 150 O ATOM 273 CB TRP A 19 9.987 16.621 88.347 1.00 23.47 C ANISOU 273 CB TRP A 19 2883 2800 3236 -604 -54 132 C ATOM 274 CG TRP A 19 9.335 17.258 89.529 1.00 21.52 C ANISOU 274 CG TRP A 19 2718 2432 3027 -677 -110 82 C ATOM 275 CD1 TRP A 19 9.956 17.925 90.529 1.00 26.53 C ANISOU 275 CD1 TRP A 19 3400 2985 3694 -786 -167 149 C ATOM 276 CD2 TRP A 19 7.933 17.286 89.828 1.00 20.31 C ANISOU 276 CD2 TRP A 19 2622 2226 2871 -623 -119 -29 C ATOM 277 NE1 TRP A 19 9.032 18.390 91.438 1.00 24.16 N ANISOU 277 NE1 TRP A 19 3215 2579 3388 -778 -203 69 N ATOM 278 CE2 TRP A 19 7.785 17.997 91.045 1.00 21.20 C ANISOU 278 CE2 TRP A 19 2827 2235 2995 -673 -160 -28 C ATOM 279 CE3 TRP A 19 6.799 16.780 89.200 1.00 20.39 C ANISOU 279 CE3 TRP A 19 2615 2266 2867 -534 -108 -108 C ATOM 280 CZ2 TRP A 19 6.553 18.237 91.607 1.00 20.88 C ANISOU 280 CZ2 TRP A 19 2851 2145 2939 -606 -156 -93 C ATOM 281 CZ3 TRP A 19 5.568 17.009 89.783 1.00 23.62 C ANISOU 281 CZ3 TRP A 19 3057 2629 3288 -502 -119 -155 C ATOM 282 CH2 TRP A 19 5.463 17.720 90.991 1.00 21.37 C ANISOU 282 CH2 TRP A 19 2853 2265 3003 -523 -126 -143 C ATOM 0 H TRP A 19 11.156 16.335 86.246 1.00 24.29 H new ATOM 0 HA TRP A 19 8.696 16.954 86.784 1.00 23.21 H new ATOM 0 HB2 TRP A 19 9.758 15.679 88.327 1.00 23.47 H new ATOM 0 HB3 TRP A 19 10.950 16.677 88.447 1.00 23.47 H new ATOM 0 HD1 TRP A 19 10.875 18.051 90.593 1.00 26.53 H new ATOM 0 HE1 TRP A 19 9.211 18.853 92.140 1.00 24.16 H new ATOM 0 HE3 TRP A 19 6.868 16.299 88.407 1.00 20.39 H new ATOM 0 HZ2 TRP A 19 6.471 18.739 92.386 1.00 20.88 H new ATOM 0 HZ3 TRP A 19 4.798 16.689 89.371 1.00 23.62 H new ATOM 0 HH2 TRP A 19 4.625 17.838 91.377 1.00 21.37 H new ATOM 293 N LEU A 20 10.665 19.459 87.142 1.00 23.05 N ANISOU 293 N LEU A 20 2871 2736 3152 -687 -117 397 N ATOM 294 CA LEU A 20 10.656 20.903 87.279 1.00 25.67 C ANISOU 294 CA LEU A 20 3284 2972 3497 -775 -203 478 C ATOM 295 C LEU A 20 10.008 21.575 86.080 1.00 25.22 C ANISOU 295 C LEU A 20 3249 2948 3386 -692 -183 477 C ATOM 296 O LEU A 20 9.368 22.625 86.229 1.00 25.74 O ANISOU 296 O LEU A 20 3427 2908 3443 -715 -247 455 O ATOM 297 CB LEU A 20 12.070 21.414 87.501 1.00 28.74 C ANISOU 297 CB LEU A 20 3610 3368 3940 -911 -266 697 C ATOM 298 CG LEU A 20 12.671 20.976 88.841 1.00 28.60 C ANISOU 298 CG LEU A 20 3600 3283 3982 -1020 -321 704 C ATOM 299 CD1 LEU A 20 14.117 21.469 88.912 1.00 34.59 C ANISOU 299 CD1 LEU A 20 4268 4067 4808 -1168 -401 968 C ATOM 300 CD2 LEU A 20 11.880 21.545 90.014 1.00 31.59 C ANISOU 300 CD2 LEU A 20 4171 3473 4357 -1063 -418 575 C ATOM 0 H LEU A 20 11.445 19.103 87.072 1.00 23.05 H new ATOM 0 HA LEU A 20 10.120 21.131 88.054 1.00 25.67 H new ATOM 0 HB2 LEU A 20 12.638 21.098 86.781 1.00 28.74 H new ATOM 0 HB3 LEU A 20 12.067 22.383 87.456 1.00 28.74 H new ATOM 0 HG LEU A 20 12.637 20.008 88.899 1.00 28.60 H new ATOM 0 HD11 LEU A 20 14.510 21.198 89.756 1.00 34.59 H new ATOM 0 HD12 LEU A 20 14.626 21.085 88.181 1.00 34.59 H new ATOM 0 HD13 LEU A 20 14.133 22.436 88.844 1.00 34.59 H new ATOM 0 HD21 LEU A 20 12.281 21.253 90.847 1.00 31.59 H new ATOM 0 HD22 LEU A 20 11.891 22.514 89.973 1.00 31.59 H new ATOM 0 HD23 LEU A 20 10.963 21.231 89.969 1.00 31.59 H new ATOM 312 N ARG A 21 10.156 20.990 84.888 1.00 26.31 N ANISOU 312 N ARG A 21 3300 3225 3471 -579 -98 499 N ATOM 313 CA ARG A 21 9.422 21.495 83.732 1.00 25.48 C ANISOU 313 CA ARG A 21 3225 3153 3304 -485 -79 475 C ATOM 314 C ARG A 21 7.918 21.401 83.952 1.00 22.80 C ANISOU 314 C ARG A 21 2977 2733 2953 -435 -97 291 C ATOM 315 O ARG A 21 7.173 22.319 83.593 1.00 24.84 O ANISOU 315 O ARG A 21 3300 2947 3192 -418 -123 279 O ATOM 316 CB ARG A 21 9.826 20.750 82.453 1.00 28.72 C ANISOU 316 CB ARG A 21 3560 3720 3634 -339 12 516 C ATOM 317 CG ARG A 21 11.245 21.018 81.991 1.00 40.03 C ANISOU 317 CG ARG A 21 4874 5274 5061 -348 56 756 C ATOM 318 CD ARG A 21 11.335 20.960 80.462 1.00 85.17 C ANISOU 318 CD ARG A 21 10562 11134 10666 -171 140 822 C ATOM 319 NE ARG A 21 12.351 20.030 79.983 1.00112.30 N ANISOU 319 NE ARG A 21 13910 14727 14030 -33 244 932 N ATOM 320 CZ ARG A 21 12.597 19.795 78.699 1.00128.45 C ANISOU 320 CZ ARG A 21 15945 16915 15946 170 336 1002 C ATOM 321 NH1 ARG A 21 13.541 18.931 78.353 1.00164.81 N ANISOU 321 NH1 ARG A 21 20487 21665 20468 328 442 1110 N ATOM 322 NH2 ARG A 21 11.899 20.421 77.760 1.00104.07 N ANISOU 322 NH2 ARG A 21 12917 13828 12798 236 328 971 N ATOM 0 H ARG A 21 10.665 20.315 84.732 1.00 26.31 H new ATOM 0 HA ARG A 21 9.654 22.431 83.624 1.00 25.48 H new ATOM 0 HB2 ARG A 21 9.720 19.797 82.600 1.00 28.72 H new ATOM 0 HB3 ARG A 21 9.214 20.997 81.742 1.00 28.72 H new ATOM 0 HG2 ARG A 21 11.533 21.890 82.304 1.00 40.03 H new ATOM 0 HG3 ARG A 21 11.846 20.364 82.380 1.00 40.03 H new ATOM 0 HD2 ARG A 21 10.472 20.701 80.102 1.00 85.17 H new ATOM 0 HD3 ARG A 21 11.530 21.847 80.121 1.00 85.17 H new ATOM 0 HE ARG A 21 12.820 19.608 80.568 1.00112.30 H new ATOM 0 HH11 ARG A 21 13.994 18.523 78.960 1.00164.81 H new ATOM 0 HH12 ARG A 21 13.701 18.779 77.522 1.00164.81 H new ATOM 0 HH21 ARG A 21 11.285 20.981 77.982 1.00104.07 H new ATOM 0 HH22 ARG A 21 12.061 20.267 76.929 1.00104.07 H new ATOM 336 N PHE A 22 7.442 20.284 84.495 1.00 23.31 N ANISOU 336 N PHE A 22 3036 2789 3033 -405 -85 168 N ATOM 337 CA PHE A 22 6.029 20.186 84.837 1.00 23.38 C ANISOU 337 CA PHE A 22 3097 2736 3051 -369 -108 45 C ATOM 338 C PHE A 22 5.633 21.270 85.838 1.00 22.79 C ANISOU 338 C PHE A 22 3111 2549 2999 -423 -146 53 C ATOM 339 O PHE A 22 4.606 21.949 85.673 1.00 23.35 O ANISOU 339 O PHE A 22 3241 2584 3047 -371 -155 25 O ATOM 340 CB PHE A 22 5.700 18.816 85.407 1.00 23.74 C ANISOU 340 CB PHE A 22 3104 2786 3128 -355 -106 -48 C ATOM 341 CG PHE A 22 4.308 18.738 85.973 1.00 26.12 C ANISOU 341 CG PHE A 22 3424 3038 3462 -333 -131 -118 C ATOM 342 CD1 PHE A 22 3.230 18.569 85.145 1.00 28.30 C ANISOU 342 CD1 PHE A 22 3693 3338 3722 -267 -157 -152 C ATOM 343 CD2 PHE A 22 4.080 18.892 87.324 1.00 25.83 C ANISOU 343 CD2 PHE A 22 3411 2940 3466 -370 -130 -126 C ATOM 344 CE1 PHE A 22 1.936 18.507 85.662 1.00 29.23 C ANISOU 344 CE1 PHE A 22 3792 3433 3880 -246 -177 -168 C ATOM 345 CE2 PHE A 22 2.787 18.838 87.845 1.00 24.73 C ANISOU 345 CE2 PHE A 22 3266 2784 3347 -320 -132 -150 C ATOM 346 CZ PHE A 22 1.726 18.648 87.016 1.00 26.39 C ANISOU 346 CZ PHE A 22 3437 3034 3558 -263 -152 -158 C ATOM 0 H PHE A 22 7.911 19.585 84.670 1.00 23.31 H new ATOM 0 HA PHE A 22 5.522 20.314 84.020 1.00 23.38 H new ATOM 0 HB2 PHE A 22 5.799 18.148 84.710 1.00 23.74 H new ATOM 0 HB3 PHE A 22 6.340 18.598 86.102 1.00 23.74 H new ATOM 0 HD1 PHE A 22 3.362 18.495 84.227 1.00 28.30 H new ATOM 0 HD2 PHE A 22 4.799 19.034 87.897 1.00 25.83 H new ATOM 0 HE1 PHE A 22 1.214 18.370 85.092 1.00 29.23 H new ATOM 0 HE2 PHE A 22 2.651 18.932 88.760 1.00 24.73 H new ATOM 0 HZ PHE A 22 0.863 18.613 87.361 1.00 26.39 H new ATOM 356 N VAL A 23 6.437 21.448 86.892 1.00 22.78 N ANISOU 356 N VAL A 23 3140 2484 3031 -514 -176 95 N ATOM 357 CA VAL A 23 6.102 22.429 87.924 1.00 21.79 C ANISOU 357 CA VAL A 23 3154 2226 2900 -541 -232 90 C ATOM 358 C VAL A 23 5.953 23.815 87.319 1.00 23.06 C ANISOU 358 C VAL A 23 3409 2332 3022 -537 -279 151 C ATOM 359 O VAL A 23 5.048 24.573 87.684 1.00 24.22 O ANISOU 359 O VAL A 23 3681 2394 3126 -472 -297 110 O ATOM 360 CB VAL A 23 7.154 22.405 89.039 1.00 24.65 C ANISOU 360 CB VAL A 23 3553 2516 3297 -652 -289 139 C ATOM 361 CG1 VAL A 23 6.940 23.604 89.980 1.00 24.90 C ANISOU 361 CG1 VAL A 23 3791 2378 3291 -668 -383 142 C ATOM 362 CG2 VAL A 23 7.072 21.082 89.774 1.00 24.22 C ANISOU 362 CG2 VAL A 23 3423 2504 3276 -638 -240 63 C ATOM 0 H VAL A 23 7.169 21.017 87.025 1.00 22.78 H new ATOM 0 HA VAL A 23 5.247 22.193 88.318 1.00 21.79 H new ATOM 0 HB VAL A 23 8.045 22.484 88.665 1.00 24.65 H new ATOM 0 HG11 VAL A 23 7.607 23.586 90.684 1.00 24.90 H new ATOM 0 HG12 VAL A 23 7.024 24.429 89.477 1.00 24.90 H new ATOM 0 HG13 VAL A 23 6.054 23.553 90.373 1.00 24.90 H new ATOM 0 HG21 VAL A 23 7.736 21.062 90.481 1.00 24.22 H new ATOM 0 HG22 VAL A 23 6.188 20.980 90.159 1.00 24.22 H new ATOM 0 HG23 VAL A 23 7.240 20.356 89.153 1.00 24.22 H new ATOM 372 N ASP A 24 6.846 24.177 86.392 1.00 22.02 N ANISOU 372 N ASP A 24 3216 2253 2897 -594 -295 266 N ATOM 373 CA ASP A 24 6.800 25.504 85.795 1.00 26.87 C ANISOU 373 CA ASP A 24 3910 2813 3485 -609 -353 344 C ATOM 374 C ASP A 24 5.620 25.643 84.840 1.00 23.31 C ANISOU 374 C ASP A 24 3453 2417 2986 -483 -293 276 C ATOM 375 O ASP A 24 5.005 26.720 84.759 1.00 24.88 O ANISOU 375 O ASP A 24 3768 2533 3150 -451 -332 278 O ATOM 376 CB ASP A 24 8.104 25.753 85.057 1.00 30.49 C ANISOU 376 CB ASP A 24 4267 3343 3976 -701 -377 525 C ATOM 377 CG ASP A 24 9.280 25.928 86.000 1.00 44.78 C ANISOU 377 CG ASP A 24 6092 5075 5846 -856 -479 643 C ATOM 378 OD1 ASP A 24 9.052 26.055 87.227 1.00 49.09 O ANISOU 378 OD1 ASP A 24 6779 5481 6394 -889 -549 566 O ATOM 379 OD2 ASP A 24 10.432 25.931 85.516 1.00 52.65 O ANISOU 379 OD2 ASP A 24 6960 6160 6886 -935 -490 829 O ATOM 0 H ASP A 24 7.478 23.671 86.101 1.00 22.02 H new ATOM 0 HA ASP A 24 6.684 26.162 86.499 1.00 26.87 H new ATOM 0 HB2 ASP A 24 8.281 25.010 84.459 1.00 30.49 H new ATOM 0 HB3 ASP A 24 8.014 26.546 84.506 1.00 30.49 H new ATOM 384 N LEU A 25 5.301 24.581 84.091 1.00 23.09 N ANISOU 384 N LEU A 25 3306 2516 2950 -409 -214 221 N ATOM 385 CA LEU A 25 4.142 24.642 83.207 1.00 23.55 C ANISOU 385 CA LEU A 25 3362 2618 2969 -303 -183 162 C ATOM 386 C LEU A 25 2.869 24.816 84.016 1.00 26.79 C ANISOU 386 C LEU A 25 3843 2959 3378 -244 -184 83 C ATOM 387 O LEU A 25 2.003 25.622 83.658 1.00 24.19 O ANISOU 387 O LEU A 25 3570 2606 3014 -178 -186 85 O ATOM 388 CB LEU A 25 4.045 23.380 82.363 1.00 22.84 C ANISOU 388 CB LEU A 25 3171 2644 2864 -240 -140 113 C ATOM 389 CG LEU A 25 2.960 23.429 81.258 1.00 24.91 C ANISOU 389 CG LEU A 25 3433 2949 3083 -145 -139 73 C ATOM 390 CD1 LEU A 25 3.215 24.489 80.182 1.00 26.65 C ANISOU 390 CD1 LEU A 25 3673 3198 3255 -124 -135 158 C ATOM 391 CD2 LEU A 25 2.837 22.070 80.629 1.00 27.17 C ANISOU 391 CD2 LEU A 25 3672 3305 3348 -87 -141 8 C ATOM 0 H LEU A 25 5.732 23.837 84.082 1.00 23.09 H new ATOM 0 HA LEU A 25 4.251 25.405 82.618 1.00 23.55 H new ATOM 0 HB2 LEU A 25 4.906 23.215 81.948 1.00 22.84 H new ATOM 0 HB3 LEU A 25 3.862 22.627 82.947 1.00 22.84 H new ATOM 0 HG LEU A 25 2.130 23.687 81.689 1.00 24.91 H new ATOM 0 HD11 LEU A 25 2.500 24.463 79.526 1.00 26.65 H new ATOM 0 HD12 LEU A 25 3.245 25.367 80.593 1.00 26.65 H new ATOM 0 HD13 LEU A 25 4.062 24.309 79.744 1.00 26.65 H new ATOM 0 HD21 LEU A 25 2.159 22.094 79.936 1.00 27.17 H new ATOM 0 HD22 LEU A 25 3.688 21.815 80.239 1.00 27.17 H new ATOM 0 HD23 LEU A 25 2.585 21.422 81.305 1.00 27.17 H new ATOM 403 N LEU A 26 2.756 24.095 85.143 1.00 22.10 N ANISOU 403 N LEU A 26 3243 2339 2815 -252 -175 33 N ATOM 404 CA LEU A 26 1.561 24.228 85.976 1.00 23.52 C ANISOU 404 CA LEU A 26 3474 2478 2985 -166 -157 -6 C ATOM 405 C LEU A 26 1.475 25.614 86.618 1.00 21.94 C ANISOU 405 C LEU A 26 3457 2151 2728 -134 -190 20 C ATOM 406 O LEU A 26 0.381 26.184 86.733 1.00 22.65 O ANISOU 406 O LEU A 26 3610 2224 2772 -14 -163 19 O ATOM 407 CB LEU A 26 1.544 23.116 87.020 1.00 22.09 C ANISOU 407 CB LEU A 26 3235 2309 2848 -178 -137 -46 C ATOM 408 CG LEU A 26 0.375 23.162 88.013 1.00 21.96 C ANISOU 408 CG LEU A 26 3247 2277 2819 -70 -99 -50 C ATOM 409 CD1 LEU A 26 -1.001 23.069 87.358 1.00 22.76 C ANISOU 409 CD1 LEU A 26 3263 2459 2928 24 -72 -23 C ATOM 410 CD2 LEU A 26 0.540 21.988 89.001 1.00 21.86 C ANISOU 410 CD2 LEU A 26 3161 2287 2860 -100 -84 -74 C ATOM 0 H LEU A 26 3.345 23.539 85.432 1.00 22.10 H new ATOM 0 HA LEU A 26 0.775 24.138 85.415 1.00 23.52 H new ATOM 0 HB2 LEU A 26 1.524 22.262 86.560 1.00 22.09 H new ATOM 0 HB3 LEU A 26 2.375 23.150 87.520 1.00 22.09 H new ATOM 0 HG LEU A 26 0.408 24.025 88.455 1.00 21.96 H new ATOM 0 HD11 LEU A 26 -1.688 23.104 88.042 1.00 22.76 H new ATOM 0 HD12 LEU A 26 -1.118 23.811 86.744 1.00 22.76 H new ATOM 0 HD13 LEU A 26 -1.072 22.233 86.871 1.00 22.76 H new ATOM 0 HD21 LEU A 26 -0.190 21.997 89.640 1.00 21.86 H new ATOM 0 HD22 LEU A 26 0.531 21.150 88.513 1.00 21.86 H new ATOM 0 HD23 LEU A 26 1.383 22.078 89.473 1.00 21.86 H new ATOM 422 N LYS A 27 2.612 26.196 87.023 1.00 21.63 N ANISOU 422 N LYS A 27 3518 2014 2685 -234 -263 60 N ATOM 423 CA LYS A 27 2.600 27.576 87.501 1.00 23.34 C ANISOU 423 CA LYS A 27 3955 2075 2837 -212 -341 86 C ATOM 424 C LYS A 27 1.978 28.487 86.457 1.00 29.43 C ANISOU 424 C LYS A 27 4756 2856 3571 -149 -338 115 C ATOM 425 O LYS A 27 1.079 29.285 86.751 1.00 27.51 O ANISOU 425 O LYS A 27 4656 2543 3255 -22 -334 99 O ATOM 426 CB LYS A 27 4.032 28.019 87.798 1.00 26.06 C ANISOU 426 CB LYS A 27 4373 2319 3211 -375 -463 162 C ATOM 427 CG LYS A 27 4.132 29.385 88.438 1.00 30.45 C ANISOU 427 CG LYS A 27 5204 2667 3700 -376 -599 189 C ATOM 428 CD LYS A 27 5.586 29.830 88.642 1.00 49.21 C ANISOU 428 CD LYS A 27 7633 4936 6128 -576 -763 305 C ATOM 429 CE LYS A 27 6.305 30.049 87.314 1.00 90.85 C ANISOU 429 CE LYS A 27 12739 10311 11469 -689 -776 441 C ATOM 430 NZ LYS A 27 7.630 30.701 87.483 1.00125.47 N ANISOU 430 NZ LYS A 27 17171 14587 15913 -887 -959 610 N ATOM 0 H LYS A 27 3.383 25.815 87.028 1.00 21.63 H new ATOM 0 HA LYS A 27 2.070 27.631 88.312 1.00 23.34 H new ATOM 0 HB2 LYS A 27 4.448 27.367 88.383 1.00 26.06 H new ATOM 0 HB3 LYS A 27 4.538 28.022 86.971 1.00 26.06 H new ATOM 0 HG2 LYS A 27 3.673 30.034 87.883 1.00 30.45 H new ATOM 0 HG3 LYS A 27 3.677 29.372 89.295 1.00 30.45 H new ATOM 0 HD2 LYS A 27 5.603 30.651 89.158 1.00 49.21 H new ATOM 0 HD3 LYS A 27 6.060 29.160 89.159 1.00 49.21 H new ATOM 0 HE2 LYS A 27 6.423 29.195 86.869 1.00 90.85 H new ATOM 0 HE3 LYS A 27 5.750 30.596 86.736 1.00 90.85 H new ATOM 0 HZ1 LYS A 27 8.012 30.809 86.686 1.00125.47 H new ATOM 0 HZ2 LYS A 27 7.523 31.495 87.870 1.00125.47 H new ATOM 0 HZ3 LYS A 27 8.150 30.190 87.994 1.00125.47 H new ATOM 444 N ASN A 28 2.441 28.365 85.217 1.00 25.68 N ANISOU 444 N ASN A 28 4149 2477 3133 -217 -332 165 N ATOM 445 CA AASN A 28 1.912 29.220 84.166 0.60 29.18 C ANISOU 445 CA AASN A 28 4611 2934 3542 -165 -330 198 C ATOM 446 CA BASN A 28 1.923 29.194 84.131 0.40 28.34 C ANISOU 446 CA BASN A 28 4499 2833 3437 -166 -329 199 C ATOM 447 C ASN A 28 0.440 28.931 83.905 1.00 26.16 C ANISOU 447 C ASN A 28 4179 2628 3134 -17 -246 140 C ATOM 448 O ASN A 28 -0.329 29.863 83.643 1.00 26.81 O ANISOU 448 O ASN A 28 4351 2671 3164 74 -245 155 O ATOM 449 CB AASN A 28 2.747 29.064 82.901 0.60 25.38 C ANISOU 449 CB AASN A 28 3992 2557 3092 -246 -329 276 C ATOM 450 CB BASN A 28 2.733 28.911 82.863 0.40 27.85 C ANISOU 450 CB BASN A 28 4287 2886 3409 -243 -319 270 C ATOM 451 CG AASN A 28 4.176 29.558 83.072 0.60 34.48 C ANISOU 451 CG AASN A 28 5170 3649 4282 -394 -423 398 C ATOM 452 CG BASN A 28 2.490 29.925 81.742 0.40 31.53 C ANISOU 452 CG BASN A 28 4777 3362 3843 -216 -336 333 C ATOM 453 OD1AASN A 28 5.127 28.890 82.672 0.60 49.79 O ANISOU 453 OD1AASN A 28 6967 5690 6260 -461 -399 467 O ATOM 454 OD1BASN A 28 1.700 30.865 81.870 0.40 33.40 O ANISOU 454 OD1BASN A 28 5144 3511 4035 -147 -359 319 O ATOM 455 ND2AASN A 28 4.331 30.737 83.660 0.60 41.58 N ANISOU 455 ND2AASN A 28 6258 4377 5165 -441 -541 443 N ATOM 456 ND2BASN A 28 3.201 29.738 80.637 0.40 32.26 N ANISOU 456 ND2BASN A 28 4746 3564 3946 -255 -317 414 N ATOM 0 H AASN A 28 3.047 27.807 84.969 0.60 25.68 H new ATOM 0 H BASN A 28 3.054 27.809 84.983 0.40 25.68 H new ATOM 0 HA AASN A 28 1.970 30.143 84.459 0.60 28.34 H new ATOM 0 HA BASN A 28 2.014 30.130 84.367 0.40 28.34 H new ATOM 0 HB2AASN A 28 2.761 28.130 82.641 0.60 27.85 H new ATOM 0 HB2BASN A 28 3.677 28.906 83.086 0.40 27.85 H new ATOM 0 HB3AASN A 28 2.325 29.553 82.178 0.60 27.85 H new ATOM 0 HB3BASN A 28 2.513 28.023 82.539 0.40 27.85 H new ATOM 0 HD21AASN A 28 5.120 31.061 83.773 0.60 32.26 H new ATOM 0 HD21BASN A 28 3.120 30.283 79.976 0.40 32.26 H new ATOM 0 HD22AASN A 28 3.643 31.178 83.928 0.60 32.26 H new ATOM 0 HD22BASN A 28 3.742 29.072 80.582 0.40 32.26 H new ATOM 469 N ALA A 29 0.008 27.667 84.024 1.00 23.91 N ANISOU 469 N ALA A 29 3753 2444 2888 6 -187 92 N ATOM 470 CA ALA A 29 -1.413 27.358 83.864 1.00 22.77 C ANISOU 470 CA ALA A 29 3540 2372 2740 124 -132 80 C ATOM 471 C ALA A 29 -2.257 28.045 84.934 1.00 24.94 C ANISOU 471 C ALA A 29 3942 2576 2958 258 -101 92 C ATOM 472 O ALA A 29 -3.315 28.618 84.635 1.00 25.36 O ANISOU 472 O ALA A 29 4009 2653 2973 379 -66 129 O ATOM 473 CB ALA A 29 -1.658 25.843 83.868 1.00 23.72 C ANISOU 473 CB ALA A 29 3495 2591 2926 100 -114 49 C ATOM 0 H ALA A 29 0.512 26.991 84.193 1.00 23.91 H new ATOM 0 HA ALA A 29 -1.688 27.704 83.000 1.00 22.77 H new ATOM 0 HB1 ALA A 29 -2.606 25.668 83.761 1.00 23.72 H new ATOM 0 HB2 ALA A 29 -1.169 25.434 83.137 1.00 23.72 H new ATOM 0 HB3 ALA A 29 -1.354 25.468 84.709 1.00 23.72 H new ATOM 479 N TYR A 30 -1.820 27.986 86.197 1.00 24.95 N ANISOU 479 N TYR A 30 4043 2496 2942 258 -109 70 N ATOM 480 CA TYR A 30 -2.551 28.683 87.254 1.00 23.88 C ANISOU 480 CA TYR A 30 4073 2285 2715 428 -76 83 C ATOM 481 C TYR A 30 -2.658 30.169 86.936 1.00 27.55 C ANISOU 481 C TYR A 30 4744 2635 3089 498 -121 102 C ATOM 482 O TYR A 30 -3.706 30.786 87.160 1.00 31.28 O ANISOU 482 O TYR A 30 5302 3104 3479 690 -64 134 O ATOM 483 CB TYR A 30 -1.875 28.493 88.616 1.00 25.14 C ANISOU 483 CB TYR A 30 4358 2346 2849 413 -104 48 C ATOM 484 CG TYR A 30 -2.302 27.288 89.445 1.00 22.84 C ANISOU 484 CG TYR A 30 3928 2151 2600 456 -27 47 C ATOM 485 CD1 TYR A 30 -3.515 27.262 90.104 1.00 27.73 C ANISOU 485 CD1 TYR A 30 4538 2831 3166 659 70 102 C ATOM 486 CD2 TYR A 30 -1.435 26.225 89.637 1.00 23.21 C ANISOU 486 CD2 TYR A 30 3860 2226 2733 303 -52 12 C ATOM 487 CE1 TYR A 30 -3.878 26.194 90.878 1.00 24.47 C ANISOU 487 CE1 TYR A 30 3986 2511 2799 692 133 132 C ATOM 488 CE2 TYR A 30 -1.794 25.143 90.386 1.00 26.86 C ANISOU 488 CE2 TYR A 30 4200 2767 3239 331 4 18 C ATOM 489 CZ TYR A 30 -3.005 25.146 91.039 1.00 22.44 C ANISOU 489 CZ TYR A 30 3624 2266 2636 519 92 82 C ATOM 490 OH TYR A 30 -3.376 24.081 91.812 1.00 24.61 O ANISOU 490 OH TYR A 30 3760 2628 2962 546 145 118 O ATOM 0 H TYR A 30 -1.120 27.558 86.456 1.00 24.95 H new ATOM 0 HA TYR A 30 -3.441 28.300 87.298 1.00 23.88 H new ATOM 0 HB2 TYR A 30 -0.918 28.433 88.471 1.00 25.14 H new ATOM 0 HB3 TYR A 30 -2.033 29.292 89.144 1.00 25.14 H new ATOM 0 HD1 TYR A 30 -4.096 27.984 90.020 1.00 27.73 H new ATOM 0 HD2 TYR A 30 -0.591 26.249 89.247 1.00 23.21 H new ATOM 0 HE1 TYR A 30 -4.710 26.178 91.292 1.00 24.47 H new ATOM 0 HE2 TYR A 30 -1.226 24.410 90.455 1.00 26.86 H new ATOM 0 HH TYR A 30 -2.756 23.515 91.826 1.00 24.61 H new ATOM 500 N GLN A 31 -1.590 30.759 86.388 1.00 28.68 N ANISOU 500 N GLN A 31 4960 2690 3247 351 -225 104 N ATOM 501 CA GLN A 31 -1.598 32.195 86.118 1.00 32.35 C ANISOU 501 CA GLN A 31 5638 3021 3634 394 -300 131 C ATOM 502 C GLN A 31 -2.586 32.553 85.023 1.00 35.01 C ANISOU 502 C GLN A 31 5886 3454 3960 486 -235 164 C ATOM 503 O GLN A 31 -3.057 33.694 84.967 1.00 38.05 O ANISOU 503 O GLN A 31 6452 3747 4259 600 -258 184 O ATOM 504 CB GLN A 31 -0.191 32.676 85.752 1.00 31.26 C ANISOU 504 CB GLN A 31 5555 2782 3540 189 -441 171 C ATOM 505 CG GLN A 31 0.819 32.582 86.879 1.00 34.57 C ANISOU 505 CG GLN A 31 6105 3068 3964 89 -546 162 C ATOM 506 CD GLN A 31 2.252 32.789 86.430 1.00 45.59 C ANISOU 506 CD GLN A 31 7462 4419 5441 -141 -677 252 C ATOM 507 OE1 GLN A 31 2.578 32.640 85.253 1.00 46.24 O ANISOU 507 OE1 GLN A 31 7358 4625 5587 -222 -648 316 O ATOM 508 NE2 GLN A 31 3.122 33.124 87.376 1.00 54.74 N ANISOU 508 NE2 GLN A 31 8797 5407 6594 -241 -826 277 N ATOM 0 H GLN A 31 -0.865 30.352 86.170 1.00 28.68 H new ATOM 0 HA GLN A 31 -1.883 32.647 86.928 1.00 32.35 H new ATOM 0 HB2 GLN A 31 0.131 32.155 85.000 1.00 31.26 H new ATOM 0 HB3 GLN A 31 -0.244 33.598 85.456 1.00 31.26 H new ATOM 0 HG2 GLN A 31 0.601 33.243 87.554 1.00 34.57 H new ATOM 0 HG3 GLN A 31 0.743 31.711 87.300 1.00 34.57 H new ATOM 0 HE21 GLN A 31 2.858 33.219 88.189 1.00 54.74 H new ATOM 0 HE22 GLN A 31 3.949 33.245 87.176 1.00 54.74 H new ATOM 517 N ASN A 32 -2.898 31.607 84.137 1.00 26.90 N ANISOU 517 N ASN A 32 4607 2601 3014 440 -170 170 N ATOM 518 CA ASN A 32 -3.848 31.812 83.054 1.00 28.62 C ANISOU 518 CA ASN A 32 4724 2918 3231 512 -124 207 C ATOM 519 C ASN A 32 -5.184 31.117 83.281 1.00 30.85 C ANISOU 519 C ASN A 32 4867 3327 3527 644 -29 236 C ATOM 520 O ASN A 32 -5.995 31.029 82.349 1.00 33.96 O ANISOU 520 O ASN A 32 5135 3823 3944 676 -6 280 O ATOM 521 CB ASN A 32 -3.222 31.362 81.742 1.00 32.89 C ANISOU 521 CB ASN A 32 5112 3546 3837 370 -153 211 C ATOM 522 CG ASN A 32 -2.037 32.214 81.365 1.00 39.49 C ANISOU 522 CG ASN A 32 6051 4289 4665 257 -238 243 C ATOM 523 OD1 ASN A 32 -0.839 31.689 81.563 1.00 45.04 O flip ANISOU 523 OD1 ASN A 32 6865 4926 5324 290 -274 284 O ATOM 524 ND2 ASN A 32 -2.198 33.352 80.926 1.00 42.95 N flip ANISOU 524 ND2 ASN A 32 6448 4721 5151 121 -277 247 N ATOM 0 H ASN A 32 -2.556 30.818 84.152 1.00 26.90 H new ATOM 0 HA ASN A 32 -4.047 32.761 83.021 1.00 28.62 H new ATOM 0 HB2 ASN A 32 -2.943 30.436 81.818 1.00 32.89 H new ATOM 0 HB3 ASN A 32 -3.886 31.402 81.036 1.00 32.89 H new ATOM 0 HD21 ASN A 32 -2.993 33.660 80.810 1.00 42.95 H new ATOM 0 HD22 ASN A 32 -1.516 33.840 80.735 1.00 42.95 H new ATOM 531 N ASP A 33 -5.426 30.621 84.497 1.00 32.96 N ANISOU 531 N ASP A 33 6014 2582 3927 967 -594 285 N ATOM 532 CA ASP A 33 -6.677 29.950 84.834 1.00 31.60 C ANISOU 532 CA ASP A 33 5588 2616 3803 1293 -458 232 C ATOM 533 C ASP A 33 -6.914 28.712 83.979 1.00 32.65 C ANISOU 533 C ASP A 33 5255 3114 4039 1211 -412 262 C ATOM 534 O ASP A 33 -8.057 28.375 83.675 1.00 33.26 O ANISOU 534 O ASP A 33 5117 3398 4121 1430 -345 295 O ATOM 535 CB ASP A 33 -7.854 30.935 84.720 1.00 41.02 C ANISOU 535 CB ASP A 33 6956 3718 4912 1676 -418 275 C ATOM 536 CG ASP A 33 -9.085 30.493 85.508 1.00 52.53 C ANISOU 536 CG ASP A 33 8181 5423 6355 1958 -268 219 C ATOM 537 OD1 ASP A 33 -8.934 29.798 86.536 1.00 52.76 O ANISOU 537 OD1 ASP A 33 8134 5508 6403 1913 -217 121 O ATOM 538 OD2 ASP A 33 -10.214 30.838 85.082 1.00 54.86 O ANISOU 538 OD2 ASP A 33 8357 5882 6606 2206 -207 293 O ATOM 0 H ASP A 33 -4.866 30.666 85.148 1.00 32.96 H new ATOM 0 HA ASP A 33 -6.610 29.646 85.753 1.00 31.60 H new ATOM 0 HB2 ASP A 33 -7.570 31.807 85.036 1.00 41.02 H new ATOM 0 HB3 ASP A 33 -8.094 31.036 83.786 1.00 41.02 H new ATOM 543 N LEU A 34 -5.841 28.013 83.599 1.00 26.41 N ANISOU 543 N LEU A 34 4316 2420 3300 895 -445 262 N ATOM 544 CA LEU A 34 -5.921 26.768 82.847 1.00 28.75 C ANISOU 544 CA LEU A 34 4258 3006 3661 804 -397 266 C ATOM 545 C LEU A 34 -5.448 25.579 83.664 1.00 25.58 C ANISOU 545 C LEU A 34 3704 2709 3307 699 -338 173 C ATOM 546 O LEU A 34 -5.232 24.500 83.107 1.00 23.26 O ANISOU 546 O LEU A 34 3200 2593 3042 594 -303 165 O ATOM 547 CB LEU A 34 -5.125 26.868 81.537 1.00 25.02 C ANISOU 547 CB LEU A 34 3741 2584 3180 592 -462 354 C ATOM 548 CG LEU A 34 -5.725 27.821 80.503 1.00 28.31 C ANISOU 548 CG LEU A 34 4249 2952 3554 686 -521 466 C ATOM 549 CD1 LEU A 34 -4.748 28.077 79.344 1.00 29.57 C ANISOU 549 CD1 LEU A 34 4408 3144 3683 432 -601 559 C ATOM 550 CD2 LEU A 34 -7.038 27.234 79.991 1.00 32.03 C ANISOU 550 CD2 LEU A 34 4481 3654 4036 863 -458 489 C ATOM 0 H LEU A 34 -5.036 28.257 83.776 1.00 26.41 H new ATOM 0 HA LEU A 34 -6.856 26.624 82.634 1.00 28.75 H new ATOM 0 HB2 LEU A 34 -4.222 27.157 81.742 1.00 25.02 H new ATOM 0 HB3 LEU A 34 -5.057 25.984 81.144 1.00 25.02 H new ATOM 0 HG LEU A 34 -5.896 28.678 80.924 1.00 28.31 H new ATOM 0 HD11 LEU A 34 -5.155 28.683 78.705 1.00 29.57 H new ATOM 0 HD12 LEU A 34 -3.932 28.472 79.690 1.00 29.57 H new ATOM 0 HD13 LEU A 34 -4.540 27.238 78.905 1.00 29.57 H new ATOM 0 HD21 LEU A 34 -7.426 27.833 79.334 1.00 32.03 H new ATOM 0 HD22 LEU A 34 -6.869 26.371 79.582 1.00 32.03 H new ATOM 0 HD23 LEU A 34 -7.654 27.125 80.732 1.00 32.03 H new ATOM 562 N HIS A 35 -5.255 25.759 84.970 1.00 23.51 N ANISOU 562 N HIS A 35 3579 2320 3034 727 -327 105 N ATOM 563 CA HIS A 35 -4.782 24.667 85.809 1.00 22.80 C ANISOU 563 CA HIS A 35 3356 2322 2984 631 -280 33 C ATOM 564 C HIS A 35 -5.747 23.486 85.818 1.00 20.03 C ANISOU 564 C HIS A 35 2772 2177 2663 722 -201 -7 C ATOM 565 O HIS A 35 -5.311 22.333 85.779 1.00 21.17 O ANISOU 565 O HIS A 35 2779 2428 2836 608 -172 -33 O ATOM 566 CB HIS A 35 -4.499 25.172 87.231 1.00 22.87 C ANISOU 566 CB HIS A 35 3574 2161 2955 635 -293 -25 C ATOM 567 CG HIS A 35 -5.606 25.995 87.796 1.00 25.02 C ANISOU 567 CG HIS A 35 4027 2312 3167 900 -263 -60 C ATOM 568 ND1 HIS A 35 -5.877 27.273 87.358 1.00 28.36 N ANISOU 568 ND1 HIS A 35 4714 2540 3521 1020 -310 -12 N ATOM 569 CD2 HIS A 35 -6.539 25.716 88.736 1.00 27.73 C ANISOU 569 CD2 HIS A 35 4325 2721 3488 1101 -181 -126 C ATOM 570 CE1 HIS A 35 -6.919 27.750 88.013 1.00 30.72 C ANISOU 570 CE1 HIS A 35 5135 2782 3754 1327 -246 -51 C ATOM 571 NE2 HIS A 35 -7.349 26.817 88.844 1.00 28.67 N ANISOU 571 NE2 HIS A 35 4666 2708 3521 1377 -163 -117 N ATOM 0 H HIS A 35 -5.392 26.500 85.384 1.00 23.51 H new ATOM 0 HA HIS A 35 -3.952 24.340 85.427 1.00 22.80 H new ATOM 0 HB2 HIS A 35 -4.341 24.412 87.812 1.00 22.87 H new ATOM 0 HB3 HIS A 35 -3.684 25.698 87.224 1.00 22.87 H new ATOM 0 HD2 HIS A 35 -6.616 24.925 89.219 1.00 27.73 H new ATOM 0 HE1 HIS A 35 -7.287 28.597 87.908 1.00 30.72 H new ATOM 0 HE2 HIS A 35 -8.027 26.889 89.368 1.00 28.67 H new ATOM 579 N LEU A 36 -7.056 23.728 85.862 1.00 22.61 N ANISOU 579 N LEU A 36 3059 2577 2956 922 -169 6 N ATOM 580 CA LEU A 36 -7.959 22.579 85.910 1.00 23.60 C ANISOU 580 CA LEU A 36 2957 2939 3071 932 -118 -2 C ATOM 581 C LEU A 36 -7.890 21.740 84.640 1.00 22.98 C ANISOU 581 C LEU A 36 2745 2994 2993 775 -132 37 C ATOM 582 O LEU A 36 -7.700 20.518 84.745 1.00 24.07 O ANISOU 582 O LEU A 36 2812 3202 3130 644 -111 -8 O ATOM 583 CB LEU A 36 -9.385 23.001 86.259 1.00 24.58 C ANISOU 583 CB LEU A 36 3011 3205 3124 1176 -78 43 C ATOM 584 CG LEU A 36 -9.604 23.530 87.673 1.00 26.62 C ANISOU 584 CG LEU A 36 3396 3373 3346 1357 -31 -18 C ATOM 585 CD1 LEU A 36 -11.012 24.037 87.815 1.00 33.91 C ANISOU 585 CD1 LEU A 36 4230 4486 4170 1666 26 56 C ATOM 586 CD2 LEU A 36 -9.396 22.445 88.680 1.00 29.12 C ANISOU 586 CD2 LEU A 36 3626 3759 3679 1221 -4 -94 C ATOM 0 H LEU A 36 -7.427 24.504 85.865 1.00 22.61 H new ATOM 0 HA LEU A 36 -7.654 22.003 86.628 1.00 23.60 H new ATOM 0 HB2 LEU A 36 -9.663 23.686 85.631 1.00 24.58 H new ATOM 0 HB3 LEU A 36 -9.970 22.239 86.125 1.00 24.58 H new ATOM 0 HG LEU A 36 -8.968 24.246 87.828 1.00 26.62 H new ATOM 0 HD11 LEU A 36 -11.146 24.372 88.715 1.00 33.91 H new ATOM 0 HD12 LEU A 36 -11.164 24.753 87.178 1.00 33.91 H new ATOM 0 HD13 LEU A 36 -11.635 23.314 87.643 1.00 33.91 H new ATOM 0 HD21 LEU A 36 -9.539 22.799 89.572 1.00 29.12 H new ATOM 0 HD22 LEU A 36 -10.024 21.724 88.514 1.00 29.12 H new ATOM 0 HD23 LEU A 36 -8.490 22.106 88.609 1.00 29.12 H new ATOM 598 N PRO A 37 -7.989 22.306 83.433 1.00 23.44 N ANISOU 598 N PRO A 37 2802 3069 3034 777 -169 114 N ATOM 599 CA PRO A 37 -7.786 21.448 82.250 1.00 25.47 C ANISOU 599 CA PRO A 37 2972 3436 3268 606 -177 132 C ATOM 600 C PRO A 37 -6.392 20.863 82.141 1.00 20.52 C ANISOU 600 C PRO A 37 2404 2722 2673 469 -162 76 C ATOM 601 O PRO A 37 -6.242 19.709 81.712 1.00 21.96 O ANISOU 601 O PRO A 37 2554 2972 2818 370 -131 41 O ATOM 602 CB PRO A 37 -8.129 22.360 81.065 1.00 25.77 C ANISOU 602 CB PRO A 37 3008 3506 3277 646 -225 238 C ATOM 603 CG PRO A 37 -8.129 23.754 81.607 1.00 28.02 C ANISOU 603 CG PRO A 37 3445 3620 3581 826 -249 268 C ATOM 604 CD PRO A 37 -8.410 23.674 83.080 1.00 23.70 C ANISOU 604 CD PRO A 37 2932 3028 3044 947 -203 194 C ATOM 0 HA PRO A 37 -8.345 20.657 82.293 1.00 25.47 H new ATOM 0 HB2 PRO A 37 -7.478 22.264 80.353 1.00 25.77 H new ATOM 0 HB3 PRO A 37 -8.994 22.133 80.691 1.00 25.77 H new ATOM 0 HG2 PRO A 37 -7.273 24.181 81.447 1.00 28.02 H new ATOM 0 HG3 PRO A 37 -8.802 24.292 81.161 1.00 28.02 H new ATOM 0 HD2 PRO A 37 -7.911 24.341 83.576 1.00 23.70 H new ATOM 0 HD3 PRO A 37 -9.349 23.821 83.274 1.00 23.70 H new ATOM 612 N LEU A 38 -5.345 21.595 82.537 1.00 20.77 N ANISOU 612 N LEU A 38 2534 2615 2743 461 -183 78 N ATOM 613 CA LEU A 38 -4.022 20.979 82.498 1.00 18.81 C ANISOU 613 CA LEU A 38 2278 2370 2500 357 -159 61 C ATOM 614 C LEU A 38 -3.956 19.767 83.407 1.00 20.03 C ANISOU 614 C LEU A 38 2402 2541 2666 365 -102 -16 C ATOM 615 O LEU A 38 -3.400 18.723 83.046 1.00 20.31 O ANISOU 615 O LEU A 38 2420 2624 2672 336 -53 -39 O ATOM 616 CB LEU A 38 -2.945 21.982 82.868 1.00 21.97 C ANISOU 616 CB LEU A 38 2764 2679 2905 293 -212 114 C ATOM 617 CG LEU A 38 -1.540 21.450 82.764 1.00 21.49 C ANISOU 617 CG LEU A 38 2632 2712 2820 197 -188 150 C ATOM 618 CD1 LEU A 38 -1.210 21.069 81.307 1.00 23.46 C ANISOU 618 CD1 LEU A 38 2802 3098 3014 169 -156 192 C ATOM 619 CD2 LEU A 38 -0.538 22.452 83.281 1.00 25.03 C ANISOU 619 CD2 LEU A 38 3152 3117 3240 66 -266 234 C ATOM 0 H LEU A 38 -5.376 22.407 82.817 1.00 20.77 H new ATOM 0 HA LEU A 38 -3.862 20.682 81.588 1.00 18.81 H new ATOM 0 HB2 LEU A 38 -3.029 22.758 82.292 1.00 21.97 H new ATOM 0 HB3 LEU A 38 -3.098 22.285 83.777 1.00 21.97 H new ATOM 0 HG LEU A 38 -1.484 20.654 83.315 1.00 21.49 H new ATOM 0 HD11 LEU A 38 -0.303 20.729 81.259 1.00 23.46 H new ATOM 0 HD12 LEU A 38 -1.828 20.386 81.003 1.00 23.46 H new ATOM 0 HD13 LEU A 38 -1.292 21.853 80.741 1.00 23.46 H new ATOM 0 HD21 LEU A 38 0.357 22.085 83.203 1.00 25.03 H new ATOM 0 HD22 LEU A 38 -0.599 23.269 82.761 1.00 25.03 H new ATOM 0 HD23 LEU A 38 -0.727 22.647 84.212 1.00 25.03 H new ATOM 631 N LEU A 39 -4.512 19.880 84.599 1.00 19.79 N ANISOU 631 N LEU A 39 2392 2463 2663 422 -104 -56 N ATOM 632 CA LEU A 39 -4.418 18.756 85.512 1.00 19.66 C ANISOU 632 CA LEU A 39 2358 2459 2654 409 -63 -115 C ATOM 633 C LEU A 39 -5.319 17.602 85.101 1.00 20.35 C ANISOU 633 C LEU A 39 2415 2631 2685 372 -41 -143 C ATOM 634 O LEU A 39 -5.003 16.449 85.407 1.00 21.43 O ANISOU 634 O LEU A 39 2593 2749 2799 334 -11 -183 O ATOM 635 CB LEU A 39 -4.734 19.232 86.930 1.00 19.39 C ANISOU 635 CB LEU A 39 2357 2367 2643 462 -73 -146 C ATOM 636 CG LEU A 39 -3.693 20.169 87.569 1.00 22.53 C ANISOU 636 CG LEU A 39 2849 2654 3058 428 -110 -125 C ATOM 637 CD1 LEU A 39 -4.258 20.946 88.789 1.00 22.60 C ANISOU 637 CD1 LEU A 39 2965 2569 3051 503 -121 -166 C ATOM 638 CD2 LEU A 39 -2.435 19.382 87.922 1.00 24.57 C ANISOU 638 CD2 LEU A 39 3060 2949 3325 346 -94 -106 C ATOM 0 H LEU A 39 -4.933 20.570 84.893 1.00 19.79 H new ATOM 0 HA LEU A 39 -3.511 18.413 85.483 1.00 19.66 H new ATOM 0 HB2 LEU A 39 -5.590 19.688 86.917 1.00 19.39 H new ATOM 0 HB3 LEU A 39 -4.836 18.453 87.499 1.00 19.39 H new ATOM 0 HG LEU A 39 -3.459 20.847 86.915 1.00 22.53 H new ATOM 0 HD11 LEU A 39 -3.567 21.520 89.155 1.00 22.60 H new ATOM 0 HD12 LEU A 39 -5.012 21.487 88.507 1.00 22.60 H new ATOM 0 HD13 LEU A 39 -4.548 20.317 89.468 1.00 22.60 H new ATOM 0 HD21 LEU A 39 -1.783 19.977 88.324 1.00 24.57 H new ATOM 0 HD22 LEU A 39 -2.659 18.677 88.550 1.00 24.57 H new ATOM 0 HD23 LEU A 39 -2.062 18.990 87.117 1.00 24.57 H new ATOM 650 N ASN A 40 -6.424 17.869 84.394 1.00 20.75 N ANISOU 650 N ASN A 40 2415 2779 2689 367 -65 -105 N ATOM 651 CA ASN A 40 -7.224 16.775 83.852 1.00 21.63 C ANISOU 651 CA ASN A 40 2519 2994 2704 251 -70 -105 C ATOM 652 C ASN A 40 -6.473 16.069 82.725 1.00 22.08 C ANISOU 652 C ASN A 40 2680 3002 2709 178 -47 -127 C ATOM 653 O ASN A 40 -6.614 14.851 82.544 1.00 21.48 O ANISOU 653 O ASN A 40 2718 2905 2539 78 -37 -167 O ATOM 654 CB ASN A 40 -8.568 17.287 83.353 1.00 24.31 C ANISOU 654 CB ASN A 40 2739 3516 2982 248 -110 -20 C ATOM 655 CG ASN A 40 -9.547 17.566 84.473 1.00 32.82 C ANISOU 655 CG ASN A 40 3706 4716 4048 334 -110 9 C ATOM 656 OD1 ASN A 40 -9.431 17.022 85.572 1.00 29.31 O ANISOU 656 OD1 ASN A 40 3284 4238 3615 319 -91 -44 O ATOM 657 ND2 ASN A 40 -10.520 18.424 84.197 1.00 39.70 N ANISOU 657 ND2 ASN A 40 4452 5752 4882 450 -124 106 N ATOM 0 H ASN A 40 -6.719 18.659 84.222 1.00 20.75 H new ATOM 0 HA ASN A 40 -7.385 16.136 84.564 1.00 21.63 H new ATOM 0 HB2 ASN A 40 -8.429 18.099 82.841 1.00 24.31 H new ATOM 0 HB3 ASN A 40 -8.953 16.633 82.749 1.00 24.31 H new ATOM 0 HD21 ASN A 40 -11.103 18.621 84.798 1.00 39.70 H new ATOM 0 HD22 ASN A 40 -10.568 18.784 83.417 1.00 39.70 H new ATOM 664 N LEU A 41 -5.679 16.813 81.945 1.00 21.01 N ANISOU 664 N LEU A 41 2536 2843 2604 225 -40 -98 N ATOM 665 CA LEU A 41 -4.796 16.211 80.950 1.00 21.16 C ANISOU 665 CA LEU A 41 2640 2843 2559 206 7 -117 C ATOM 666 C LEU A 41 -3.708 15.357 81.590 1.00 20.47 C ANISOU 666 C LEU A 41 2629 2675 2475 284 75 -166 C ATOM 667 O LEU A 41 -3.439 14.242 81.133 1.00 21.00 O ANISOU 667 O LEU A 41 2843 2696 2441 294 129 -213 O ATOM 668 CB LEU A 41 -4.160 17.316 80.093 1.00 20.51 C ANISOU 668 CB LEU A 41 2493 2801 2499 227 -7 -48 C ATOM 669 CG LEU A 41 -3.013 16.883 79.174 1.00 21.58 C ANISOU 669 CG LEU A 41 2669 2971 2560 248 60 -47 C ATOM 670 CD1 LEU A 41 -3.477 15.858 78.164 1.00 24.35 C ANISOU 670 CD1 LEU A 41 3151 3329 2771 189 93 -99 C ATOM 671 CD2 LEU A 41 -2.425 18.060 78.417 1.00 23.44 C ANISOU 671 CD2 LEU A 41 2818 3284 2805 223 26 48 C ATOM 0 H LEU A 41 -5.640 17.671 81.980 1.00 21.01 H new ATOM 0 HA LEU A 41 -5.332 15.625 80.393 1.00 21.16 H new ATOM 0 HB2 LEU A 41 -4.854 17.716 79.546 1.00 20.51 H new ATOM 0 HB3 LEU A 41 -3.831 18.010 80.685 1.00 20.51 H new ATOM 0 HG LEU A 41 -2.334 16.497 79.750 1.00 21.58 H new ATOM 0 HD11 LEU A 41 -2.733 15.602 77.597 1.00 24.35 H new ATOM 0 HD12 LEU A 41 -3.813 15.075 78.628 1.00 24.35 H new ATOM 0 HD13 LEU A 41 -4.183 16.238 77.618 1.00 24.35 H new ATOM 0 HD21 LEU A 41 -1.704 17.751 77.847 1.00 23.44 H new ATOM 0 HD22 LEU A 41 -3.114 18.471 77.872 1.00 23.44 H new ATOM 0 HD23 LEU A 41 -2.081 18.711 79.048 1.00 23.44 H new ATOM 683 N MET A 42 -3.035 15.885 82.632 1.00 19.44 N ANISOU 683 N MET A 42 2423 2525 2439 348 73 -144 N ATOM 684 CA MET A 42 -1.796 15.291 83.122 1.00 19.21 C ANISOU 684 CA MET A 42 2406 2485 2406 441 135 -139 C ATOM 685 C MET A 42 -1.988 14.188 84.164 1.00 18.74 C ANISOU 685 C MET A 42 2439 2340 2343 468 154 -194 C ATOM 686 O MET A 42 -1.048 13.407 84.359 1.00 20.99 O ANISOU 686 O MET A 42 2773 2610 2592 583 220 -186 O ATOM 687 CB MET A 42 -0.894 16.388 83.685 1.00 22.35 C ANISOU 687 CB MET A 42 2681 2939 2872 438 102 -57 C ATOM 688 CG MET A 42 -0.443 17.400 82.669 1.00 24.17 C ANISOU 688 CG MET A 42 2848 3257 3080 388 74 23 C ATOM 689 SD MET A 42 0.536 16.630 81.332 1.00 26.82 S ANISOU 689 SD MET A 42 3166 3735 3291 479 176 57 S ATOM 690 CE MET A 42 2.057 16.350 82.192 1.00 48.03 C ANISOU 690 CE MET A 42 5729 6562 5959 574 226 155 C ATOM 0 H MET A 42 -3.287 16.586 83.061 1.00 19.44 H new ATOM 0 HA MET A 42 -1.384 14.858 82.358 1.00 19.21 H new ATOM 0 HB2 MET A 42 -1.367 16.848 84.396 1.00 22.35 H new ATOM 0 HB3 MET A 42 -0.112 15.976 84.085 1.00 22.35 H new ATOM 0 HG2 MET A 42 -1.217 17.844 82.289 1.00 24.17 H new ATOM 0 HG3 MET A 42 0.089 18.083 83.107 1.00 24.17 H new ATOM 0 HE1 MET A 42 2.753 16.128 81.554 1.00 48.03 H new ATOM 0 HE2 MET A 42 2.307 17.152 82.677 1.00 48.03 H new ATOM 0 HE3 MET A 42 1.945 15.616 82.817 1.00 48.03 H new ATOM 700 N LEU A 43 -3.164 14.097 84.786 1.00 20.82 N ANISOU 700 N LEU A 43 2719 2569 2622 377 102 -231 N ATOM 701 CA LEU A 43 -3.472 13.128 85.842 1.00 19.96 C ANISOU 701 CA LEU A 43 2693 2393 2499 355 99 -269 C ATOM 702 C LEU A 43 -4.684 12.292 85.457 1.00 23.56 C ANISOU 702 C LEU A 43 3275 2834 2843 210 63 -302 C ATOM 703 O LEU A 43 -5.506 12.699 84.620 1.00 23.99 O ANISOU 703 O LEU A 43 3286 2974 2853 119 27 -283 O ATOM 704 CB LEU A 43 -3.799 13.842 87.146 1.00 20.63 C ANISOU 704 CB LEU A 43 2660 2508 2670 339 58 -259 C ATOM 705 CG LEU A 43 -2.656 14.594 87.804 1.00 21.60 C ANISOU 705 CG LEU A 43 2701 2638 2869 406 65 -217 C ATOM 706 CD1 LEU A 43 -3.223 15.411 88.980 1.00 26.46 C ANISOU 706 CD1 LEU A 43 3265 3256 3532 374 22 -228 C ATOM 707 CD2 LEU A 43 -1.590 13.628 88.295 1.00 28.62 C ANISOU 707 CD2 LEU A 43 3628 3503 3742 481 110 -195 C ATOM 0 H LEU A 43 -3.826 14.613 84.600 1.00 20.82 H new ATOM 0 HA LEU A 43 -2.692 12.563 85.956 1.00 19.96 H new ATOM 0 HB2 LEU A 43 -4.520 14.469 86.978 1.00 20.63 H new ATOM 0 HB3 LEU A 43 -4.135 13.186 87.777 1.00 20.63 H new ATOM 0 HG LEU A 43 -2.241 15.187 87.158 1.00 21.60 H new ATOM 0 HD11 LEU A 43 -2.504 15.898 89.412 1.00 26.46 H new ATOM 0 HD12 LEU A 43 -3.885 16.038 88.649 1.00 26.46 H new ATOM 0 HD13 LEU A 43 -3.637 14.812 89.620 1.00 26.46 H new ATOM 0 HD21 LEU A 43 -0.869 14.126 88.712 1.00 28.62 H new ATOM 0 HD22 LEU A 43 -1.978 13.019 88.942 1.00 28.62 H new ATOM 0 HD23 LEU A 43 -1.241 13.122 87.545 1.00 28.62 H new ATOM 719 N THR A 44 -4.778 11.086 86.046 1.00 20.51 N ANISOU 719 N THR A 44 3060 2346 2388 163 60 -333 N ATOM 720 CA THR A 44 -5.948 10.228 85.906 1.00 21.25 C ANISOU 720 CA THR A 44 3299 2434 2341 -53 -4 -342 C ATOM 721 C THR A 44 -6.951 10.546 87.002 1.00 20.97 C ANISOU 721 C THR A 44 3091 2544 2334 -163 -66 -303 C ATOM 722 O THR A 44 -6.624 11.188 88.017 1.00 20.50 O ANISOU 722 O THR A 44 2880 2516 2394 -51 -48 -298 O ATOM 723 CB THR A 44 -5.555 8.764 86.089 1.00 21.16 C ANISOU 723 CB THR A 44 3616 2212 2213 -65 9 -384 C ATOM 724 OG1 THR A 44 -5.072 8.626 87.432 1.00 23.35 O ANISOU 724 OG1 THR A 44 3837 2455 2581 26 19 -373 O ATOM 725 CG2 THR A 44 -4.458 8.321 85.128 1.00 24.47 C ANISOU 725 CG2 THR A 44 4238 2487 2573 127 103 -424 C ATOM 0 H THR A 44 -4.157 10.750 86.538 1.00 20.51 H new ATOM 0 HA THR A 44 -6.324 10.379 85.025 1.00 21.25 H new ATOM 0 HB THR A 44 -6.330 8.209 85.908 1.00 21.16 H new ATOM 0 HG1 THR A 44 -4.911 7.817 87.590 1.00 23.35 H new ATOM 0 HG21 THR A 44 -4.247 7.387 85.286 1.00 24.47 H new ATOM 0 HG22 THR A 44 -4.763 8.433 84.214 1.00 24.47 H new ATOM 0 HG23 THR A 44 -3.665 8.860 85.272 1.00 24.47 H new ATOM 733 N PRO A 45 -8.179 10.032 86.872 1.00 20.90 N ANISOU 733 N PRO A 45 3114 2644 2183 -400 -143 -263 N ATOM 734 CA PRO A 45 -9.139 10.199 87.966 1.00 23.03 C ANISOU 734 CA PRO A 45 3203 3107 2440 -494 -191 -207 C ATOM 735 C PRO A 45 -8.645 9.643 89.288 1.00 24.27 C ANISOU 735 C PRO A 45 3429 3153 2640 -464 -182 -236 C ATOM 736 O PRO A 45 -8.819 10.283 90.328 1.00 23.22 O ANISOU 736 O PRO A 45 3103 3136 2584 -387 -169 -222 O ATOM 737 CB PRO A 45 -10.386 9.475 87.463 1.00 24.84 C ANISOU 737 CB PRO A 45 3488 3494 2456 -811 -287 -130 C ATOM 738 CG PRO A 45 -10.322 9.634 85.986 1.00 24.52 C ANISOU 738 CG PRO A 45 3525 3428 2366 -835 -285 -134 C ATOM 739 CD PRO A 45 -8.844 9.607 85.619 1.00 22.59 C ANISOU 739 CD PRO A 45 3454 2898 2231 -598 -193 -239 C ATOM 0 HA PRO A 45 -9.300 11.134 88.166 1.00 23.03 H new ATOM 0 HB2 PRO A 45 -10.382 8.540 87.720 1.00 24.84 H new ATOM 0 HB3 PRO A 45 -11.195 9.866 87.828 1.00 24.84 H new ATOM 0 HG2 PRO A 45 -10.803 8.920 85.540 1.00 24.52 H new ATOM 0 HG3 PRO A 45 -10.732 10.468 85.709 1.00 24.52 H new ATOM 0 HD2 PRO A 45 -8.559 8.722 85.344 1.00 22.59 H new ATOM 0 HD3 PRO A 45 -8.645 10.210 84.885 1.00 22.59 H new ATOM 747 N ASP A 46 -7.994 8.483 89.275 1.00 21.18 N ANISOU 747 N ASP A 46 3333 2527 2189 -496 -184 -275 N ATOM 748 CA ASP A 46 -7.518 7.872 90.521 1.00 21.30 C ANISOU 748 CA ASP A 46 3426 2434 2232 -467 -185 -282 C ATOM 749 C ASP A 46 -6.462 8.737 91.183 1.00 20.93 C ANISOU 749 C ASP A 46 3205 2378 2371 -212 -110 -300 C ATOM 750 O ASP A 46 -6.379 8.790 92.423 1.00 20.30 O ANISOU 750 O ASP A 46 3040 2335 2338 -205 -119 -286 O ATOM 751 CB ASP A 46 -6.894 6.497 90.254 1.00 22.75 C ANISOU 751 CB ASP A 46 4009 2328 2306 -476 -187 -312 C ATOM 752 CG ASP A 46 -7.907 5.386 90.127 1.00 27.44 C ANISOU 752 CG ASP A 46 4874 2878 2676 -814 -299 -282 C ATOM 753 OD1 ASP A 46 -9.110 5.632 90.315 1.00 30.65 O ANISOU 753 OD1 ASP A 46 5097 3541 3007 -1064 -379 -213 O ATOM 754 OD2 ASP A 46 -7.496 4.227 89.825 1.00 30.30 O ANISOU 754 OD2 ASP A 46 5660 2948 2904 -834 -310 -314 O ATOM 0 H ASP A 46 -7.817 8.034 88.563 1.00 21.18 H new ATOM 0 HA ASP A 46 -8.289 7.783 91.103 1.00 21.30 H new ATOM 0 HB2 ASP A 46 -6.370 6.541 89.439 1.00 22.75 H new ATOM 0 HB3 ASP A 46 -6.280 6.284 90.974 1.00 22.75 H new ATOM 759 N GLU A 47 -5.610 9.367 90.381 1.00 21.65 N ANISOU 759 N GLU A 47 3256 2429 2540 -34 -47 -319 N ATOM 760 CA GLU A 47 -4.558 10.231 90.891 1.00 18.26 C ANISOU 760 CA GLU A 47 2673 2018 2249 146 2 -308 C ATOM 761 C GLU A 47 -5.132 11.494 91.508 1.00 20.37 C ANISOU 761 C GLU A 47 2722 2431 2585 131 -17 -302 C ATOM 762 O GLU A 47 -4.704 11.908 92.597 1.00 20.32 O ANISOU 762 O GLU A 47 2643 2439 2639 170 -15 -296 O ATOM 763 CB GLU A 47 -3.582 10.511 89.745 1.00 19.54 C ANISOU 763 CB GLU A 47 2852 2143 2430 293 62 -304 C ATOM 764 CG GLU A 47 -2.915 9.260 89.276 1.00 21.59 C ANISOU 764 CG GLU A 47 3355 2251 2597 389 109 -313 C ATOM 765 CD GLU A 47 -2.213 9.383 87.900 1.00 22.35 C ANISOU 765 CD GLU A 47 3494 2343 2654 527 181 -315 C ATOM 766 OE1 GLU A 47 -2.188 10.516 87.364 1.00 24.34 O ANISOU 766 OE1 GLU A 47 3558 2720 2970 517 179 -297 O ATOM 767 OE2 GLU A 47 -1.681 8.351 87.431 1.00 25.87 O ANISOU 767 OE2 GLU A 47 4181 2656 2992 657 242 -331 O ATOM 0 H GLU A 47 -5.628 9.304 89.524 1.00 21.65 H new ATOM 0 HA GLU A 47 -4.076 9.794 91.611 1.00 18.26 H new ATOM 0 HB2 GLU A 47 -4.058 10.922 89.006 1.00 19.54 H new ATOM 0 HB3 GLU A 47 -2.911 11.147 90.038 1.00 19.54 H new ATOM 0 HG2 GLU A 47 -2.260 8.989 89.938 1.00 21.59 H new ATOM 0 HG3 GLU A 47 -3.577 8.553 89.226 1.00 21.59 H new ATOM 774 N ARG A 48 -6.160 12.072 90.890 1.00 18.92 N ANISOU 774 N ARG A 48 2457 2363 2368 80 -36 -298 N ATOM 775 CA ARG A 48 -6.818 13.221 91.485 1.00 21.00 C ANISOU 775 CA ARG A 48 2560 2756 2663 128 -38 -290 C ATOM 776 C ARG A 48 -7.518 12.811 92.781 1.00 18.85 C ANISOU 776 C ARG A 48 2241 2582 2338 52 -57 -284 C ATOM 777 O ARG A 48 -7.502 13.548 93.778 1.00 20.90 O ANISOU 777 O ARG A 48 2433 2875 2630 130 -38 -300 O ATOM 778 CB ARG A 48 -7.806 13.838 90.499 1.00 23.15 C ANISOU 778 CB ARG A 48 2742 3163 2889 130 -49 -256 C ATOM 779 CG ARG A 48 -7.148 14.568 89.333 1.00 22.20 C ANISOU 779 CG ARG A 48 2644 2966 2826 215 -33 -255 C ATOM 780 CD ARG A 48 -8.171 15.343 88.485 1.00 23.67 C ANISOU 780 CD ARG A 48 2725 3298 2970 243 -48 -202 C ATOM 781 NE ARG A 48 -9.049 14.466 87.719 1.00 24.50 N ANISOU 781 NE ARG A 48 2823 3531 2953 77 -86 -159 N ATOM 782 CZ ARG A 48 -8.702 13.930 86.549 1.00 22.65 C ANISOU 782 CZ ARG A 48 2703 3225 2677 -12 -95 -166 C ATOM 783 NH1 ARG A 48 -7.494 14.139 86.056 1.00 22.27 N ANISOU 783 NH1 ARG A 48 2741 3017 2704 79 -57 -207 N ATOM 784 NH2 ARG A 48 -9.527 13.136 85.914 1.00 27.89 N ANISOU 784 NH2 ARG A 48 3407 3994 3197 -210 -145 -125 N ATOM 0 H ARG A 48 -6.485 11.816 90.136 1.00 18.92 H new ATOM 0 HA ARG A 48 -6.151 13.892 91.698 1.00 21.00 H new ATOM 0 HB2 ARG A 48 -8.378 13.138 90.148 1.00 23.15 H new ATOM 0 HB3 ARG A 48 -8.378 14.459 90.976 1.00 23.15 H new ATOM 0 HG2 ARG A 48 -6.480 15.183 89.674 1.00 22.20 H new ATOM 0 HG3 ARG A 48 -6.684 13.927 88.772 1.00 22.20 H new ATOM 0 HD2 ARG A 48 -8.708 15.904 89.066 1.00 23.67 H new ATOM 0 HD3 ARG A 48 -7.700 15.934 87.877 1.00 23.67 H new ATOM 0 HE ARG A 48 -9.827 14.286 88.037 1.00 24.50 H new ATOM 0 HH11 ARG A 48 -6.930 14.622 86.490 1.00 22.27 H new ATOM 0 HH12 ARG A 48 -7.272 13.792 85.301 1.00 22.27 H new ATOM 0 HH21 ARG A 48 -10.298 12.958 86.252 1.00 27.89 H new ATOM 0 HH22 ARG A 48 -9.298 12.793 85.159 1.00 27.89 H new ATOM 798 N GLU A 49 -8.142 11.627 92.793 1.00 19.24 N ANISOU 798 N GLU A 49 2354 2676 2280 -124 -101 -258 N ATOM 799 CA GLU A 49 -8.767 11.105 93.997 1.00 22.71 C ANISOU 799 CA GLU A 49 2752 3229 2647 -239 -131 -233 C ATOM 800 C GLU A 49 -7.743 10.965 95.109 1.00 19.15 C ANISOU 800 C GLU A 49 2359 2639 2277 -177 -114 -265 C ATOM 801 O GLU A 49 -8.006 11.333 96.268 1.00 21.81 O ANISOU 801 O GLU A 49 2601 3078 2608 -165 -106 -267 O ATOM 802 CB GLU A 49 -9.419 9.741 93.723 1.00 24.51 C ANISOU 802 CB GLU A 49 3114 3479 2721 -500 -208 -184 C ATOM 803 CG GLU A 49 -9.849 8.989 94.991 1.00 31.43 C ANISOU 803 CG GLU A 49 3994 4437 3510 -664 -257 -144 C ATOM 804 CD GLU A 49 -10.531 7.649 94.746 1.00 32.05 C ANISOU 804 CD GLU A 49 4257 4524 3398 -987 -361 -77 C ATOM 805 OE1 GLU A 49 -10.756 7.299 93.569 1.00 33.73 O ANISOU 805 OE1 GLU A 49 4603 4685 3527 -1095 -396 -66 O ATOM 806 OE2 GLU A 49 -10.842 6.947 95.762 1.00 34.99 O ANISOU 806 OE2 GLU A 49 4663 4950 3681 -1159 -418 -30 O ATOM 0 H GLU A 49 -8.211 11.114 92.106 1.00 19.24 H new ATOM 0 HA GLU A 49 -9.454 11.732 94.274 1.00 22.71 H new ATOM 0 HB2 GLU A 49 -10.196 9.872 93.157 1.00 24.51 H new ATOM 0 HB3 GLU A 49 -8.795 9.189 93.226 1.00 24.51 H new ATOM 0 HG2 GLU A 49 -9.066 8.842 95.544 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -10.452 9.555 95.498 1.00 31.43 H new ATOM 813 N ALA A 50 -6.574 10.407 94.793 1.00 19.71 N ANISOU 813 N ALA A 50 2582 2504 2401 -127 -105 -277 N ATOM 814 CA ALA A 50 -5.552 10.188 95.809 1.00 21.16 C ANISOU 814 CA ALA A 50 2797 2598 2644 -71 -96 -270 C ATOM 815 C ALA A 50 -5.078 11.508 96.387 1.00 19.80 C ANISOU 815 C ALA A 50 2492 2475 2555 29 -68 -286 C ATOM 816 O ALA A 50 -4.898 11.635 97.602 1.00 20.16 O ANISOU 816 O ALA A 50 2505 2553 2604 3 -77 -281 O ATOM 817 CB ALA A 50 -4.381 9.401 95.211 1.00 22.00 C ANISOU 817 CB ALA A 50 3062 2528 2768 28 -73 -251 C ATOM 0 H ALA A 50 -6.357 10.151 94.001 1.00 19.71 H new ATOM 0 HA ALA A 50 -5.937 9.669 96.532 1.00 21.16 H new ATOM 0 HB1 ALA A 50 -3.705 9.259 95.892 1.00 22.00 H new ATOM 0 HB2 ALA A 50 -4.699 8.544 94.888 1.00 22.00 H new ATOM 0 HB3 ALA A 50 -3.997 9.902 94.474 1.00 22.00 H new ATOM 823 N LEU A 51 -4.858 12.516 95.537 1.00 18.44 N ANISOU 823 N LEU A 51 2278 2298 2430 120 -43 -300 N ATOM 824 CA LEU A 51 -4.411 13.811 96.021 1.00 19.06 C ANISOU 824 CA LEU A 51 2312 2377 2551 177 -35 -312 C ATOM 825 C LEU A 51 -5.473 14.482 96.904 1.00 19.55 C ANISOU 825 C LEU A 51 2334 2534 2559 187 -26 -353 C ATOM 826 O LEU A 51 -5.135 15.127 97.908 1.00 20.05 O ANISOU 826 O LEU A 51 2429 2577 2614 191 -27 -373 O ATOM 827 CB LEU A 51 -3.988 14.690 94.831 1.00 19.97 C ANISOU 827 CB LEU A 51 2431 2451 2706 247 -25 -304 C ATOM 828 CG LEU A 51 -2.658 14.281 94.218 1.00 20.05 C ANISOU 828 CG LEU A 51 2451 2419 2749 268 -18 -246 C ATOM 829 CD1 LEU A 51 -2.451 14.987 92.876 1.00 23.17 C ANISOU 829 CD1 LEU A 51 2837 2810 3158 311 -10 -231 C ATOM 830 CD2 LEU A 51 -1.501 14.607 95.123 1.00 26.64 C ANISOU 830 CD2 LEU A 51 3258 3267 3595 234 -40 -186 C ATOM 0 H LEU A 51 -4.962 12.465 94.685 1.00 18.44 H new ATOM 0 HA LEU A 51 -3.635 13.686 96.590 1.00 19.06 H new ATOM 0 HB2 LEU A 51 -4.676 14.651 94.149 1.00 19.97 H new ATOM 0 HB3 LEU A 51 -3.931 15.613 95.124 1.00 19.97 H new ATOM 0 HG LEU A 51 -2.688 13.320 94.088 1.00 20.05 H new ATOM 0 HD11 LEU A 51 -1.600 14.718 92.496 1.00 23.17 H new ATOM 0 HD12 LEU A 51 -3.167 14.744 92.268 1.00 23.17 H new ATOM 0 HD13 LEU A 51 -2.455 15.947 93.011 1.00 23.17 H new ATOM 0 HD21 LEU A 51 -0.672 14.333 94.700 1.00 26.64 H new ATOM 0 HD22 LEU A 51 -1.479 15.563 95.288 1.00 26.64 H new ATOM 0 HD23 LEU A 51 -1.605 14.136 95.965 1.00 26.64 H new ATOM 842 N GLY A 52 -6.759 14.319 96.576 1.00 20.63 N ANISOU 842 N GLY A 52 2403 2805 2631 191 -16 -353 N ATOM 843 CA GLY A 52 -7.813 14.831 97.435 1.00 19.69 C ANISOU 843 CA GLY A 52 2209 2845 2427 245 13 -369 C ATOM 844 C GLY A 52 -7.815 14.141 98.792 1.00 20.54 C ANISOU 844 C GLY A 52 2309 3009 2488 140 0 -368 C ATOM 845 O GLY A 52 -7.952 14.791 99.840 1.00 21.76 O ANISOU 845 O GLY A 52 2470 3202 2594 201 31 -405 O ATOM 0 H GLY A 52 -7.033 13.918 95.866 1.00 20.63 H new ATOM 0 HA2 GLY A 52 -7.696 15.786 97.557 1.00 19.69 H new ATOM 0 HA3 GLY A 52 -8.673 14.703 97.005 1.00 19.69 H new ATOM 849 N THR A 53 -7.630 12.817 98.783 1.00 20.22 N ANISOU 849 N THR A 53 2292 2949 2443 -18 -48 -327 N ATOM 850 CA THR A 53 -7.595 12.079 100.039 1.00 20.02 C ANISOU 850 CA THR A 53 2272 2964 2369 -138 -75 -309 C ATOM 851 C THR A 53 -6.405 12.518 100.879 1.00 19.63 C ANISOU 851 C THR A 53 2285 2788 2386 -103 -73 -331 C ATOM 852 O THR A 53 -6.533 12.753 102.096 1.00 19.34 O ANISOU 852 O THR A 53 2232 2823 2295 -133 -66 -347 O ATOM 853 CB THR A 53 -7.512 10.578 99.753 1.00 23.45 C ANISOU 853 CB THR A 53 2801 3334 2776 -301 -138 -253 C ATOM 854 OG1 THR A 53 -8.713 10.139 99.101 1.00 25.98 O ANISOU 854 OG1 THR A 53 3078 3807 2985 -419 -166 -213 O ATOM 855 CG2 THR A 53 -7.354 9.816 101.043 1.00 24.06 C ANISOU 855 CG2 THR A 53 2910 3423 2808 -425 -178 -219 C ATOM 0 H THR A 53 -7.525 12.340 98.075 1.00 20.22 H new ATOM 0 HA THR A 53 -8.407 12.265 100.536 1.00 20.02 H new ATOM 0 HB THR A 53 -6.747 10.413 99.180 1.00 23.45 H new ATOM 0 HG1 THR A 53 -8.694 10.369 98.293 1.00 25.98 H new ATOM 0 HG21 THR A 53 -7.302 8.866 100.854 1.00 24.06 H new ATOM 0 HG22 THR A 53 -6.542 10.101 101.490 1.00 24.06 H new ATOM 0 HG23 THR A 53 -8.116 9.990 101.617 1.00 24.06 H new ATOM 863 N ARG A 54 -5.231 12.637 100.249 1.00 20.72 N ANISOU 863 N ARG A 54 2485 2771 2617 -57 -80 -316 N ATOM 864 CA ARG A 54 -4.009 13.013 100.947 1.00 18.28 C ANISOU 864 CA ARG A 54 2207 2395 2345 -70 -97 -292 C ATOM 865 C ARG A 54 -4.140 14.396 101.565 1.00 18.60 C ANISOU 865 C ARG A 54 2283 2442 2342 -44 -80 -353 C ATOM 866 O ARG A 54 -3.659 14.627 102.680 1.00 19.22 O ANISOU 866 O ARG A 54 2401 2523 2380 -124 -102 -347 O ATOM 867 CB ARG A 54 -2.809 12.938 99.996 1.00 18.69 C ANISOU 867 CB ARG A 54 2270 2361 2471 -17 -102 -233 C ATOM 868 CG ARG A 54 -2.472 11.530 99.597 1.00 18.90 C ANISOU 868 CG ARG A 54 2332 2341 2508 3 -106 -174 C ATOM 869 CD ARG A 54 -1.363 11.512 98.547 1.00 18.71 C ANISOU 869 CD ARG A 54 2304 2278 2528 117 -82 -115 C ATOM 870 NE ARG A 54 -1.194 10.175 98.016 1.00 18.72 N ANISOU 870 NE ARG A 54 2409 2196 2507 196 -64 -83 N ATOM 871 CZ ARG A 54 -0.379 9.849 97.009 1.00 19.84 C ANISOU 871 CZ ARG A 54 2582 2305 2652 346 -18 -37 C ATOM 872 NH1 ARG A 54 0.401 10.779 96.465 1.00 20.45 N ANISOU 872 NH1 ARG A 54 2537 2471 2760 397 2 4 N ATOM 873 NH2 ARG A 54 -0.323 8.597 96.576 1.00 21.05 N ANISOU 873 NH2 ARG A 54 2911 2336 2752 442 6 -26 N ATOM 0 H ARG A 54 -5.127 12.501 99.406 1.00 20.72 H new ATOM 0 HA ARG A 54 -3.861 12.384 101.670 1.00 18.28 H new ATOM 0 HB2 ARG A 54 -2.999 13.459 99.200 1.00 18.69 H new ATOM 0 HB3 ARG A 54 -2.037 13.343 100.422 1.00 18.69 H new ATOM 0 HG2 ARG A 54 -2.192 11.027 100.378 1.00 18.90 H new ATOM 0 HG3 ARG A 54 -3.263 11.091 99.246 1.00 18.90 H new ATOM 0 HD2 ARG A 54 -1.579 12.127 97.829 1.00 18.71 H new ATOM 0 HD3 ARG A 54 -0.531 11.818 98.941 1.00 18.71 H new ATOM 0 HE ARG A 54 -1.653 9.543 98.376 1.00 18.72 H new ATOM 0 HH11 ARG A 54 0.379 11.586 96.762 1.00 20.45 H new ATOM 0 HH12 ARG A 54 0.927 10.573 95.817 1.00 20.45 H new ATOM 0 HH21 ARG A 54 -0.812 7.993 96.944 1.00 21.05 H new ATOM 0 HH22 ARG A 54 0.202 8.389 95.928 1.00 21.05 H new ATOM 887 N VAL A 55 -4.793 15.334 100.877 1.00 20.49 N ANISOU 887 N VAL A 55 2547 2671 2569 69 -43 -407 N ATOM 888 CA VAL A 55 -4.894 16.669 101.456 1.00 21.04 C ANISOU 888 CA VAL A 55 2741 2685 2567 128 -24 -471 C ATOM 889 C VAL A 55 -5.780 16.647 102.691 1.00 21.15 C ANISOU 889 C VAL A 55 2749 2818 2467 151 17 -521 C ATOM 890 O VAL A 55 -5.498 17.325 103.685 1.00 23.04 O ANISOU 890 O VAL A 55 3128 3001 2625 126 19 -567 O ATOM 891 CB VAL A 55 -5.325 17.739 100.433 1.00 24.80 C ANISOU 891 CB VAL A 55 3289 3093 3043 282 5 -504 C ATOM 892 CG1 VAL A 55 -6.793 17.662 100.095 1.00 32.06 C ANISOU 892 CG1 VAL A 55 4097 4171 3912 440 69 -520 C ATOM 893 CG2 VAL A 55 -5.027 19.112 100.977 1.00 34.47 C ANISOU 893 CG2 VAL A 55 4752 4164 4183 314 1 -560 C ATOM 0 H VAL A 55 -5.167 15.225 100.110 1.00 20.49 H new ATOM 0 HA VAL A 55 -4.003 16.934 101.734 1.00 21.04 H new ATOM 0 HB VAL A 55 -4.822 17.570 99.621 1.00 24.80 H new ATOM 0 HG11 VAL A 55 -7.014 18.353 99.451 1.00 32.06 H new ATOM 0 HG12 VAL A 55 -6.993 16.792 99.717 1.00 32.06 H new ATOM 0 HG13 VAL A 55 -7.318 17.792 100.900 1.00 32.06 H new ATOM 0 HG21 VAL A 55 -5.299 19.782 100.331 1.00 34.47 H new ATOM 0 HG22 VAL A 55 -5.514 19.245 101.805 1.00 34.47 H new ATOM 0 HG23 VAL A 55 -4.075 19.194 101.146 1.00 34.47 H new ATOM 903 N ARG A 56 -6.854 15.865 102.656 1.00 21.76 N ANISOU 903 N ARG A 56 2675 3083 2512 174 46 -503 N ATOM 904 CA ARG A 56 -7.727 15.760 103.822 1.00 24.90 C ANISOU 904 CA ARG A 56 3019 3664 2778 187 89 -525 C ATOM 905 C ARG A 56 -7.007 15.085 104.982 1.00 23.18 C ANISOU 905 C ARG A 56 2824 3430 2552 -4 37 -503 C ATOM 906 O ARG A 56 -7.180 15.487 106.135 1.00 22.71 O ANISOU 906 O ARG A 56 2821 3425 2381 -2 67 -550 O ATOM 907 CB ARG A 56 -8.992 14.987 103.468 1.00 25.27 C ANISOU 907 CB ARG A 56 2865 3973 2764 185 106 -465 C ATOM 908 CG ARG A 56 -9.895 15.700 102.461 1.00 30.83 C ANISOU 908 CG ARG A 56 3500 4778 3437 390 163 -459 C ATOM 909 CD ARG A 56 -10.644 16.893 103.067 1.00 39.41 C ANISOU 909 CD ARG A 56 4621 5967 4385 664 271 -514 C ATOM 910 NE ARG A 56 -11.524 16.512 104.185 1.00 35.88 N ANISOU 910 NE ARG A 56 4031 5827 3776 662 320 -489 N ATOM 911 CZ ARG A 56 -11.392 16.902 105.452 1.00 47.94 C ANISOU 911 CZ ARG A 56 5669 7342 5202 708 368 -561 C ATOM 912 NH1 ARG A 56 -10.428 17.733 105.833 1.00 54.20 N ANISOU 912 NH1 ARG A 56 6749 7819 6025 739 365 -664 N ATOM 913 NH2 ARG A 56 -12.262 16.462 106.345 1.00 45.30 N ANISOU 913 NH2 ARG A 56 5163 7341 4709 698 414 -518 N ATOM 0 H ARG A 56 -7.093 15.393 101.978 1.00 21.76 H new ATOM 0 HA ARG A 56 -7.973 16.657 104.097 1.00 24.90 H new ATOM 0 HB2 ARG A 56 -8.741 14.122 103.108 1.00 25.27 H new ATOM 0 HB3 ARG A 56 -9.496 14.821 104.280 1.00 25.27 H new ATOM 0 HG2 ARG A 56 -9.358 16.007 101.714 1.00 30.83 H new ATOM 0 HG3 ARG A 56 -10.539 15.067 102.106 1.00 30.83 H new ATOM 0 HD2 ARG A 56 -10.000 17.549 103.378 1.00 39.41 H new ATOM 0 HD3 ARG A 56 -11.174 17.321 102.376 1.00 39.41 H new ATOM 0 HE ARG A 56 -12.183 15.990 104.003 1.00 35.88 H new ATOM 0 HH11 ARG A 56 -9.867 18.035 105.255 1.00 54.20 H new ATOM 0 HH12 ARG A 56 -10.365 17.969 106.658 1.00 54.20 H new ATOM 0 HH21 ARG A 56 -12.897 15.935 106.103 1.00 45.30 H new ATOM 0 HH22 ARG A 56 -12.193 16.703 107.168 1.00 45.30 H new ATOM 927 N ILE A 57 -6.218 14.043 104.695 1.00 21.36 N ANISOU 927 N ILE A 57 2563 3132 2421 -148 -34 -427 N ATOM 928 CA ILE A 57 -5.402 13.415 105.738 1.00 20.77 C ANISOU 928 CA ILE A 57 2509 3040 2344 -305 -90 -377 C ATOM 929 C ILE A 57 -4.482 14.447 106.373 1.00 20.93 C ANISOU 929 C ILE A 57 2654 2960 2340 -334 -103 -406 C ATOM 930 O ILE A 57 -4.406 14.567 107.608 1.00 22.00 O ANISOU 930 O ILE A 57 2833 3145 2380 -427 -112 -420 O ATOM 931 CB ILE A 57 -4.625 12.214 105.165 1.00 20.21 C ANISOU 931 CB ILE A 57 2419 2887 2372 -372 -150 -279 C ATOM 932 CG1 ILE A 57 -5.579 11.058 104.862 1.00 22.22 C ANISOU 932 CG1 ILE A 57 2634 3219 2591 -432 -165 -246 C ATOM 933 CG2 ILE A 57 -3.506 11.782 106.122 1.00 22.29 C ANISOU 933 CG2 ILE A 57 2699 3126 2644 -482 -206 -197 C ATOM 934 CD1 ILE A 57 -4.918 9.958 104.065 1.00 24.20 C ANISOU 934 CD1 ILE A 57 2961 3324 2910 -441 -207 -175 C ATOM 0 H ILE A 57 -6.142 13.690 103.914 1.00 21.36 H new ATOM 0 HA ILE A 57 -5.981 13.072 106.436 1.00 20.77 H new ATOM 0 HB ILE A 57 -4.208 12.484 104.332 1.00 20.21 H new ATOM 0 HG12 ILE A 57 -5.915 10.693 105.695 1.00 22.22 H new ATOM 0 HG13 ILE A 57 -6.345 11.394 104.371 1.00 22.22 H new ATOM 0 HG21 ILE A 57 -3.030 11.026 105.744 1.00 22.29 H new ATOM 0 HG22 ILE A 57 -2.889 12.519 106.253 1.00 22.29 H new ATOM 0 HG23 ILE A 57 -3.890 11.527 106.975 1.00 22.29 H new ATOM 0 HD11 ILE A 57 -5.559 9.249 103.898 1.00 24.20 H new ATOM 0 HD12 ILE A 57 -4.603 10.315 103.220 1.00 24.20 H new ATOM 0 HD13 ILE A 57 -4.167 9.602 104.565 1.00 24.20 H new ATOM 946 N VAL A 58 -3.777 15.232 105.558 1.00 18.95 N ANISOU 946 N VAL A 58 2479 2575 2144 -290 -114 -408 N ATOM 947 CA VAL A 58 -2.884 16.269 106.092 1.00 22.99 C ANISOU 947 CA VAL A 58 3152 2991 2595 -385 -153 -416 C ATOM 948 C VAL A 58 -3.655 17.230 106.986 1.00 22.22 C ANISOU 948 C VAL A 58 3231 2872 2340 -329 -99 -539 C ATOM 949 O VAL A 58 -3.210 17.578 108.090 1.00 23.83 O ANISOU 949 O VAL A 58 3565 3056 2432 -471 -132 -551 O ATOM 950 CB VAL A 58 -2.206 17.017 104.928 1.00 23.49 C ANISOU 950 CB VAL A 58 3276 2933 2715 -360 -178 -390 C ATOM 951 CG1 VAL A 58 -1.598 18.323 105.406 1.00 25.51 C ANISOU 951 CG1 VAL A 58 3775 3066 2853 -483 -226 -414 C ATOM 952 CG2 VAL A 58 -1.139 16.149 104.307 1.00 24.71 C ANISOU 952 CG2 VAL A 58 3272 3139 2977 -419 -225 -250 C ATOM 0 H VAL A 58 -3.799 15.183 104.700 1.00 18.95 H new ATOM 0 HA VAL A 58 -2.197 15.850 106.634 1.00 22.99 H new ATOM 0 HB VAL A 58 -2.881 17.219 104.262 1.00 23.49 H new ATOM 0 HG11 VAL A 58 -1.177 18.777 104.659 1.00 25.51 H new ATOM 0 HG12 VAL A 58 -2.294 18.888 105.776 1.00 25.51 H new ATOM 0 HG13 VAL A 58 -0.933 18.140 106.088 1.00 25.51 H new ATOM 0 HG21 VAL A 58 -0.718 16.627 103.576 1.00 24.71 H new ATOM 0 HG22 VAL A 58 -0.472 15.928 104.975 1.00 24.71 H new ATOM 0 HG23 VAL A 58 -1.541 15.333 103.970 1.00 24.71 H new ATOM 962 N GLU A 59 -4.820 17.685 106.516 1.00 23.24 N ANISOU 962 N GLU A 59 3375 3018 2435 -105 -11 -623 N ATOM 963 CA GLU A 59 -5.552 18.712 107.245 1.00 27.25 C ANISOU 963 CA GLU A 59 4087 3497 2769 41 67 -740 C ATOM 964 C GLU A 59 -6.028 18.165 108.584 1.00 26.01 C ANISOU 964 C GLU A 59 3865 3521 2497 -14 99 -758 C ATOM 965 O GLU A 59 -5.894 18.818 109.630 1.00 27.98 O ANISOU 965 O GLU A 59 4335 3707 2589 -49 115 -832 O ATOM 966 CB GLU A 59 -6.722 19.221 106.401 1.00 29.37 C ANISOU 966 CB GLU A 59 4331 3810 3019 344 164 -786 C ATOM 967 CG GLU A 59 -6.276 19.974 105.124 1.00 31.81 C ANISOU 967 CG GLU A 59 4757 3915 3413 403 131 -776 C ATOM 968 CD GLU A 59 -7.421 20.491 104.258 1.00 39.73 C ANISOU 968 CD GLU A 59 5725 4975 4394 713 220 -797 C ATOM 969 OE1 GLU A 59 -8.550 19.975 104.358 1.00 39.46 O ANISOU 969 OE1 GLU A 59 5468 5208 4316 853 296 -778 O ATOM 970 OE2 GLU A 59 -7.168 21.416 103.452 1.00 45.95 O ANISOU 970 OE2 GLU A 59 6699 5562 5196 799 204 -810 O ATOM 0 H GLU A 59 -5.194 17.415 105.790 1.00 23.24 H new ATOM 0 HA GLU A 59 -4.963 19.462 107.422 1.00 27.25 H new ATOM 0 HB2 GLU A 59 -7.280 18.469 106.147 1.00 29.37 H new ATOM 0 HB3 GLU A 59 -7.270 19.811 106.942 1.00 29.37 H new ATOM 0 HG2 GLU A 59 -5.718 20.724 105.383 1.00 31.81 H new ATOM 0 HG3 GLU A 59 -5.724 19.382 104.590 1.00 31.81 H new ATOM 977 N GLU A 60 -6.545 16.940 108.581 1.00 24.81 N ANISOU 977 N GLU A 60 3441 3585 2402 -58 98 -686 N ATOM 978 CA GLU A 60 -7.077 16.400 109.826 1.00 24.80 C ANISOU 978 CA GLU A 60 3360 3787 2275 -128 123 -687 C ATOM 979 C GLU A 60 -5.979 15.959 110.787 1.00 24.11 C ANISOU 979 C GLU A 60 3324 3644 2191 -398 28 -636 C ATOM 980 O GLU A 60 -6.160 16.033 112.016 1.00 25.28 O ANISOU 980 O GLU A 60 3530 3885 2191 -465 48 -671 O ATOM 981 CB GLU A 60 -8.054 15.261 109.543 1.00 28.16 C ANISOU 981 CB GLU A 60 3509 4473 2717 -137 132 -605 C ATOM 982 CG GLU A 60 -9.296 15.686 108.731 1.00 35.42 C ANISOU 982 CG GLU A 60 4321 5552 3584 116 227 -621 C ATOM 983 CD GLU A 60 -10.126 16.759 109.415 1.00 38.99 C ANISOU 983 CD GLU A 60 4859 6122 3832 383 362 -713 C ATOM 984 OE1 GLU A 60 -10.119 16.832 110.664 1.00 38.58 O ANISOU 984 OE1 GLU A 60 4878 6137 3642 336 391 -757 O ATOM 985 OE2 GLU A 60 -10.800 17.539 108.707 1.00 44.68 O ANISOU 985 OE2 GLU A 60 5589 6873 4514 666 447 -738 O ATOM 0 H GLU A 60 -6.597 16.422 107.896 1.00 24.81 H new ATOM 0 HA GLU A 60 -7.558 17.117 110.267 1.00 24.80 H new ATOM 0 HB2 GLU A 60 -7.588 14.560 109.061 1.00 28.16 H new ATOM 0 HB3 GLU A 60 -8.345 14.880 110.386 1.00 28.16 H new ATOM 0 HG2 GLU A 60 -9.011 16.012 107.863 1.00 35.42 H new ATOM 0 HG3 GLU A 60 -9.853 14.908 108.573 1.00 35.42 H new ATOM 992 N LEU A 61 -4.827 15.524 110.268 1.00 24.45 N ANISOU 992 N LEU A 61 3341 3568 2382 -540 -71 -540 N ATOM 993 CA LEU A 61 -3.731 15.218 111.179 1.00 25.13 C ANISOU 993 CA LEU A 61 3456 3643 2450 -776 -162 -459 C ATOM 994 C LEU A 61 -3.215 16.481 111.844 1.00 28.01 C ANISOU 994 C LEU A 61 4087 3886 2669 -859 -174 -532 C ATOM 995 O LEU A 61 -2.997 16.507 113.055 1.00 26.48 O ANISOU 995 O LEU A 61 3970 3746 2344 -1020 -201 -533 O ATOM 996 CB LEU A 61 -2.596 14.506 110.449 1.00 24.09 C ANISOU 996 CB LEU A 61 3213 3461 2478 -855 -248 -314 C ATOM 997 CG LEU A 61 -2.905 13.072 110.011 1.00 23.84 C ANISOU 997 CG LEU A 61 3009 3498 2551 -821 -258 -230 C ATOM 998 CD1 LEU A 61 -1.730 12.540 109.203 1.00 24.28 C ANISOU 998 CD1 LEU A 61 3005 3484 2735 -813 -312 -100 C ATOM 999 CD2 LEU A 61 -3.172 12.202 111.244 1.00 27.39 C ANISOU 999 CD2 LEU A 61 3404 4080 2922 -961 -291 -179 C ATOM 0 H LEU A 61 -4.667 15.405 109.432 1.00 24.45 H new ATOM 0 HA LEU A 61 -4.073 14.624 111.865 1.00 25.13 H new ATOM 0 HB2 LEU A 61 -2.359 15.025 109.665 1.00 24.09 H new ATOM 0 HB3 LEU A 61 -1.817 14.492 111.027 1.00 24.09 H new ATOM 0 HG LEU A 61 -3.699 13.053 109.455 1.00 23.84 H new ATOM 0 HD11 LEU A 61 -1.916 11.631 108.921 1.00 24.28 H new ATOM 0 HD12 LEU A 61 -1.594 13.099 108.422 1.00 24.28 H new ATOM 0 HD13 LEU A 61 -0.929 12.550 109.751 1.00 24.28 H new ATOM 0 HD21 LEU A 61 -3.367 11.294 110.964 1.00 27.39 H new ATOM 0 HD22 LEU A 61 -2.389 12.202 111.816 1.00 27.39 H new ATOM 0 HD23 LEU A 61 -3.929 12.559 111.734 1.00 27.39 H new ATOM 1011 N LEU A 62 -3.073 17.567 111.084 1.00 24.15 N ANISOU 1011 N LEU A 62 3782 3220 2173 -767 -160 -595 N ATOM 1012 CA LEU A 62 -2.567 18.796 111.673 1.00 25.73 C ANISOU 1012 CA LEU A 62 4324 3254 2198 -886 -192 -662 C ATOM 1013 C LEU A 62 -3.552 19.378 112.680 1.00 29.41 C ANISOU 1013 C LEU A 62 5004 3720 2450 -755 -87 -820 C ATOM 1014 O LEU A 62 -3.150 19.936 113.700 1.00 30.71 O ANISOU 1014 O LEU A 62 5431 3810 2427 -929 -121 -864 O ATOM 1015 CB LEU A 62 -2.277 19.820 110.577 1.00 25.05 C ANISOU 1015 CB LEU A 62 4427 2955 2134 -818 -207 -688 C ATOM 1016 CG LEU A 62 -1.050 19.526 109.722 1.00 24.28 C ANISOU 1016 CG LEU A 62 4179 2870 2178 -995 -320 -522 C ATOM 1017 CD1 LEU A 62 -0.926 20.556 108.598 1.00 32.19 C ANISOU 1017 CD1 LEU A 62 5365 3677 3187 -925 -330 -550 C ATOM 1018 CD2 LEU A 62 0.210 19.531 110.544 1.00 27.59 C ANISOU 1018 CD2 LEU A 62 4632 3347 2503 -1350 -450 -392 C ATOM 0 H LEU A 62 -3.260 17.610 110.246 1.00 24.15 H new ATOM 0 HA LEU A 62 -1.746 18.585 112.144 1.00 25.73 H new ATOM 0 HB2 LEU A 62 -3.052 19.879 109.996 1.00 25.05 H new ATOM 0 HB3 LEU A 62 -2.165 20.691 110.989 1.00 25.05 H new ATOM 0 HG LEU A 62 -1.166 18.641 109.343 1.00 24.28 H new ATOM 0 HD11 LEU A 62 -0.142 20.358 108.062 1.00 32.19 H new ATOM 0 HD12 LEU A 62 -1.717 20.521 108.038 1.00 32.19 H new ATOM 0 HD13 LEU A 62 -0.840 21.443 108.980 1.00 32.19 H new ATOM 0 HD21 LEU A 62 0.970 19.341 109.972 1.00 27.59 H new ATOM 0 HD22 LEU A 62 0.325 20.402 110.955 1.00 27.59 H new ATOM 0 HD23 LEU A 62 0.148 18.853 111.235 1.00 27.59 H new ATOM 1030 N ARG A 63 -4.847 19.265 112.392 1.00 29.49 N ANISOU 1030 N ARG A 63 4905 3840 2460 -447 44 -895 N ATOM 1031 CA ARG A 63 -5.855 19.796 113.295 1.00 32.33 C ANISOU 1031 CA ARG A 63 5425 4264 2594 -249 173 -1029 C ATOM 1032 C ARG A 63 -5.882 19.024 114.596 1.00 30.03 C ANISOU 1032 C ARG A 63 5015 4183 2211 -436 159 -998 C ATOM 1033 O ARG A 63 -6.147 19.604 115.658 1.00 34.82 O ANISOU 1033 O ARG A 63 5864 4783 2584 -409 222 -1105 O ATOM 1034 CB ARG A 63 -7.236 19.716 112.651 1.00 35.09 C ANISOU 1034 CB ARG A 63 5582 4794 2955 117 311 -1056 C ATOM 1035 CG ARG A 63 -7.480 20.740 111.578 1.00 40.72 C ANISOU 1035 CG ARG A 63 6482 5306 3683 385 361 -1114 C ATOM 1036 CD ARG A 63 -8.852 20.542 110.904 1.00 49.39 C ANISOU 1036 CD ARG A 63 7311 6664 4792 729 486 -1093 C ATOM 1037 NE ARG A 63 -9.123 21.589 109.922 1.00 60.80 N ANISOU 1037 NE ARG A 63 8949 7918 6232 1018 538 -1138 N ATOM 1038 CZ ARG A 63 -9.476 22.835 110.230 1.00 88.35 C ANISOU 1038 CZ ARG A 63 12776 11228 9567 1268 624 -1226 C ATOM 1039 NH1 ARG A 63 -9.605 23.200 111.498 1.00101.93 N ANISOU 1039 NH1 ARG A 63 14671 12939 11120 1265 674 -1291 N ATOM 1040 NH2 ARG A 63 -9.696 23.723 109.269 1.00 97.67 N ANISOU 1040 NH2 ARG A 63 14062 12231 10819 1460 629 -1195 N ATOM 0 H ARG A 63 -5.157 18.887 111.684 1.00 29.49 H new ATOM 0 HA ARG A 63 -5.626 20.721 113.478 1.00 32.33 H new ATOM 0 HB2 ARG A 63 -7.353 18.831 112.271 1.00 35.09 H new ATOM 0 HB3 ARG A 63 -7.909 19.820 113.341 1.00 35.09 H new ATOM 0 HG2 ARG A 63 -7.433 21.629 111.962 1.00 40.72 H new ATOM 0 HG3 ARG A 63 -6.779 20.682 110.910 1.00 40.72 H new ATOM 0 HD2 ARG A 63 -8.878 19.675 110.470 1.00 49.39 H new ATOM 0 HD3 ARG A 63 -9.548 20.542 111.579 1.00 49.39 H new ATOM 0 HE ARG A 63 -9.050 21.387 109.089 1.00 60.80 H new ATOM 0 HH11 ARG A 63 -9.460 22.631 112.126 1.00101.93 H new ATOM 0 HH12 ARG A 63 -9.833 24.006 111.692 1.00101.93 H new ATOM 0 HH21 ARG A 63 -9.611 23.494 108.444 1.00 97.67 H new ATOM 0 HH22 ARG A 63 -9.924 24.527 109.471 1.00 97.67 H new ATOM 1054 N GLY A 64 -5.609 17.719 114.550 1.00 30.29 N ANISOU 1054 N GLY A 64 3982 4386 3142 296 -471 508 N ATOM 1055 CA GLY A 64 -5.526 16.941 115.776 1.00 33.21 C ANISOU 1055 CA GLY A 64 4755 4754 3108 -71 -157 528 C ATOM 1056 C GLY A 64 -6.845 16.627 116.442 1.00 36.47 C ANISOU 1056 C GLY A 64 4999 5367 3491 -473 277 121 C ATOM 1057 O GLY A 64 -6.850 16.017 117.523 1.00 38.92 O ANISOU 1057 O GLY A 64 5667 5722 3398 -901 539 135 O ATOM 0 H GLY A 64 -5.471 17.274 113.827 1.00 30.29 H new ATOM 0 HA2 GLY A 64 -5.074 16.105 115.580 1.00 33.21 H new ATOM 0 HA3 GLY A 64 -4.970 17.422 116.408 1.00 33.21 H new ATOM 1061 N GLU A 65 -7.970 17.016 115.842 1.00 37.87 N ANISOU 1061 N GLU A 65 4643 5672 4074 -400 339 -251 N ATOM 1062 CA GLU A 65 -9.267 16.833 116.494 1.00 43.02 C ANISOU 1062 CA GLU A 65 5040 6563 4744 -788 784 -757 C ATOM 1063 C GLU A 65 -9.836 15.430 116.269 1.00 53.32 C ANISOU 1063 C GLU A 65 6510 7905 5845 -1145 976 -683 C ATOM 1064 O GLU A 65 -10.466 14.870 117.171 1.00 65.48 O ANISOU 1064 O GLU A 65 8167 9632 7083 -1662 1373 -908 O ATOM 1065 CB GLU A 65 -10.242 17.902 115.999 1.00 55.86 C ANISOU 1065 CB GLU A 65 5966 8267 6993 -535 720 -1254 C ATOM 1066 CG GLU A 65 -11.525 18.003 116.806 1.00 93.13 C ANISOU 1066 CG GLU A 65 10299 13269 11819 -899 1197 -1945 C ATOM 1067 CD GLU A 65 -12.473 19.059 116.269 1.00128.30 C ANISOU 1067 CD GLU A 65 13998 17718 17031 -593 1037 -2484 C ATOM 1068 OE1 GLU A 65 -12.298 19.477 115.105 1.00139.86 O ANISOU 1068 OE1 GLU A 65 15291 18956 18896 -176 532 -2232 O ATOM 1069 OE2 GLU A 65 -13.392 19.473 117.010 1.00143.92 O ANISOU 1069 OE2 GLU A 65 15544 19919 19221 -806 1388 -3183 O ATOM 0 H GLU A 65 -8.005 17.384 115.066 1.00 37.87 H new ATOM 0 HA GLU A 65 -9.139 16.930 117.451 1.00 43.02 H new ATOM 0 HB2 GLU A 65 -9.795 18.763 116.013 1.00 55.86 H new ATOM 0 HB3 GLU A 65 -10.468 17.715 115.075 1.00 55.86 H new ATOM 0 HG2 GLU A 65 -11.972 17.142 116.805 1.00 93.13 H new ATOM 0 HG3 GLU A 65 -11.307 18.208 117.729 1.00 93.13 H new ATOM 1076 N MET A 66 -9.636 14.843 115.087 1.00 41.09 N ANISOU 1076 N MET A 66 4975 6207 4432 -934 705 -392 N ATOM 1077 CA MET A 66 -10.197 13.530 114.785 1.00 42.00 C ANISOU 1077 CA MET A 66 5211 6333 4416 -1237 854 -340 C ATOM 1078 C MET A 66 -9.251 12.412 115.215 1.00 46.46 C ANISOU 1078 C MET A 66 6413 6688 4550 -1452 768 107 C ATOM 1079 O MET A 66 -8.028 12.550 115.144 1.00 46.80 O ANISOU 1079 O MET A 66 6726 6527 4530 -1197 466 442 O ATOM 1080 CB MET A 66 -10.442 13.394 113.282 1.00 39.78 C ANISOU 1080 CB MET A 66 4621 5997 4499 -942 595 -276 C ATOM 1081 CG MET A 66 -11.479 14.343 112.708 1.00 41.29 C ANISOU 1081 CG MET A 66 4180 6316 5193 -759 561 -674 C ATOM 1082 SD MET A 66 -11.795 14.020 110.950 1.00 49.01 S ANISOU 1082 SD MET A 66 4881 7244 6497 -557 233 -531 S ATOM 1083 CE MET A 66 -12.593 12.430 111.023 1.00 59.07 C ANISOU 1083 CE MET A 66 6301 8595 7547 -985 601 -599 C ATOM 0 H MET A 66 -9.178 15.191 114.448 1.00 41.09 H new ATOM 0 HA MET A 66 -11.031 13.453 115.274 1.00 42.00 H new ATOM 0 HB2 MET A 66 -9.602 13.536 112.818 1.00 39.78 H new ATOM 0 HB3 MET A 66 -10.719 12.483 113.095 1.00 39.78 H new ATOM 0 HG2 MET A 66 -12.307 14.256 113.206 1.00 41.29 H new ATOM 0 HG3 MET A 66 -11.176 15.258 112.819 1.00 41.29 H new ATOM 0 HE1 MET A 66 -12.690 12.075 110.126 1.00 59.07 H new ATOM 0 HE2 MET A 66 -12.056 11.822 111.555 1.00 59.07 H new ATOM 0 HE3 MET A 66 -13.469 12.526 111.429 1.00 59.07 H new ATOM 1093 N SER A 67 -9.829 11.290 115.651 1.00 48.45 N ANISOU 1093 N SER A 67 6896 6969 4542 -1940 994 100 N ATOM 1094 CA SER A 67 -9.033 10.085 115.853 1.00 47.32 C ANISOU 1094 CA SER A 67 7322 6534 4122 -2131 787 534 C ATOM 1095 C SER A 67 -8.749 9.403 114.518 1.00 54.60 C ANISOU 1095 C SER A 67 8150 7267 5329 -1819 507 698 C ATOM 1096 O SER A 67 -9.398 9.673 113.501 1.00 41.80 O ANISOU 1096 O SER A 67 6072 5792 4018 -1604 541 491 O ATOM 1097 CB SER A 67 -9.744 9.090 116.766 1.00 53.94 C ANISOU 1097 CB SER A 67 8482 7441 4572 -2831 1052 513 C ATOM 1098 OG SER A 67 -10.877 8.531 116.128 1.00 54.27 O ANISOU 1098 OG SER A 67 8226 7630 4765 -2973 1253 276 O ATOM 0 H SER A 67 -10.666 11.209 115.832 1.00 48.45 H new ATOM 0 HA SER A 67 -8.202 10.359 116.271 1.00 47.32 H new ATOM 0 HB2 SER A 67 -9.130 8.383 117.019 1.00 53.94 H new ATOM 0 HB3 SER A 67 -10.016 9.535 117.584 1.00 53.94 H new ATOM 0 HG SER A 67 -11.456 8.337 116.705 1.00 54.27 H new ATOM 1104 N GLN A 68 -7.752 8.510 114.527 1.00 61.32 N ANISOU 1104 N GLN A 68 9421 7781 6097 -1814 198 1047 N ATOM 1105 CA GLN A 68 -7.418 7.757 113.319 1.00 66.28 C ANISOU 1105 CA GLN A 68 9948 8238 6997 -1569 -49 1125 C ATOM 1106 C GLN A 68 -8.617 6.949 112.839 1.00 55.84 C ANISOU 1106 C GLN A 68 8449 7027 5741 -1829 161 954 C ATOM 1107 O GLN A 68 -8.871 6.850 111.630 1.00 51.91 O ANISOU 1107 O GLN A 68 7603 6606 5515 -1604 117 837 O ATOM 1108 CB GLN A 68 -6.237 6.826 113.596 1.00101.32 C ANISOU 1108 CB GLN A 68 14847 12249 11403 -1579 -426 1437 C ATOM 1109 CG GLN A 68 -4.969 7.537 114.060 1.00134.64 C ANISOU 1109 CG GLN A 68 19253 16330 15574 -1318 -667 1612 C ATOM 1110 CD GLN A 68 -3.924 7.677 112.967 1.00146.26 C ANISOU 1110 CD GLN A 68 20505 17717 17350 -837 -958 1592 C ATOM 1111 OE1 GLN A 68 -3.973 6.987 111.949 1.00182.81 O ANISOU 1111 OE1 GLN A 68 24939 22309 22212 -750 -1043 1486 O ATOM 1112 NE2 GLN A 68 -2.965 8.572 113.180 1.00109.76 N ANISOU 1112 NE2 GLN A 68 15723 13168 12813 -514 -996 1514 N ATOM 0 H GLN A 68 -7.265 8.330 115.213 1.00 61.32 H new ATOM 0 HA GLN A 68 -7.173 8.386 112.622 1.00 66.28 H new ATOM 0 HB2 GLN A 68 -6.499 6.181 114.272 1.00101.32 H new ATOM 0 HB3 GLN A 68 -6.037 6.326 112.789 1.00101.32 H new ATOM 0 HG2 GLN A 68 -5.203 8.419 114.390 1.00134.64 H new ATOM 0 HG3 GLN A 68 -4.585 7.048 114.805 1.00134.64 H new ATOM 0 HE21 GLN A 68 -2.963 9.036 113.904 1.00109.76 H new ATOM 0 HE22 GLN A 68 -2.346 8.687 112.594 1.00109.76 H new ATOM 1121 N ARG A 69 -9.355 6.358 113.781 1.00 51.32 N ANISOU 1121 N ARG A 69 8129 6487 4884 -2360 388 940 N ATOM 1122 CA ARG A 69 -10.600 5.653 113.481 1.00 69.47 C ANISOU 1122 CA ARG A 69 10262 8937 7195 -2677 643 747 C ATOM 1123 C ARG A 69 -11.593 6.566 112.773 1.00 58.31 C ANISOU 1123 C ARG A 69 8227 7886 6042 -2468 900 359 C ATOM 1124 O ARG A 69 -12.168 6.203 111.736 1.00 47.52 O ANISOU 1124 O ARG A 69 6560 6577 4919 -2368 906 245 O ATOM 1125 CB ARG A 69 -11.208 5.144 114.795 1.00107.31 C ANISOU 1125 CB ARG A 69 15428 13801 11544 -3373 886 761 C ATOM 1126 CG ARG A 69 -12.586 4.469 114.682 1.00125.79 C ANISOU 1126 CG ARG A 69 17610 16365 13818 -3811 1216 518 C ATOM 1127 CD ARG A 69 -13.270 4.283 116.045 1.00144.31 C ANISOU 1127 CD ARG A 69 20210 18929 15693 -4496 1502 391 C ATOM 1128 NE ARG A 69 -13.987 5.483 116.494 1.00153.04 N ANISOU 1128 NE ARG A 69 20894 20483 16772 -4551 1933 -88 N ATOM 1129 CZ ARG A 69 -13.541 6.358 117.397 1.00162.90 C ANISOU 1129 CZ ARG A 69 22219 21824 17851 -4562 1975 -153 C ATOM 1130 NH1 ARG A 69 -14.285 7.407 117.720 1.00172.92 N ANISOU 1130 NH1 ARG A 69 23020 23488 19194 -4595 2361 -684 N ATOM 1131 NH2 ARG A 69 -12.361 6.197 117.984 1.00160.64 N ANISOU 1131 NH2 ARG A 69 22425 21222 17390 -4508 1603 257 N ATOM 0 H ARG A 69 -9.145 6.356 114.615 1.00 51.32 H new ATOM 0 HA ARG A 69 -10.405 4.909 112.889 1.00 69.47 H new ATOM 0 HB2 ARG A 69 -10.590 4.512 115.194 1.00107.31 H new ATOM 0 HB3 ARG A 69 -11.283 5.892 115.408 1.00107.31 H new ATOM 0 HG2 ARG A 69 -13.157 5.003 114.108 1.00125.79 H new ATOM 0 HG3 ARG A 69 -12.484 3.604 114.255 1.00125.79 H new ATOM 0 HD2 ARG A 69 -13.893 3.541 115.990 1.00144.31 H new ATOM 0 HD3 ARG A 69 -12.602 4.044 116.707 1.00144.31 H new ATOM 0 HE ARG A 69 -14.759 5.634 116.146 1.00153.04 H new ATOM 0 HH11 ARG A 69 -15.052 7.521 117.348 1.00172.92 H new ATOM 0 HH12 ARG A 69 -14.001 7.973 118.302 1.00172.92 H new ATOM 0 HH21 ARG A 69 -11.870 5.520 117.784 1.00160.64 H new ATOM 0 HH22 ARG A 69 -12.088 6.770 118.564 1.00160.64 H new ATOM 1145 N GLU A 70 -11.841 7.745 113.345 1.00 53.97 N ANISOU 1145 N GLU A 70 7467 7563 5476 -2424 1084 132 N ATOM 1146 CA GLU A 70 -12.769 8.676 112.721 1.00 46.80 C ANISOU 1146 CA GLU A 70 5942 6919 4920 -2207 1225 -257 C ATOM 1147 C GLU A 70 -12.262 9.092 111.352 1.00 46.28 C ANISOU 1147 C GLU A 70 5615 6762 5207 -1690 868 -132 C ATOM 1148 O GLU A 70 -13.032 9.158 110.386 1.00 42.22 O ANISOU 1148 O GLU A 70 4697 6357 4986 -1593 855 -303 O ATOM 1149 CB GLU A 70 -12.979 9.883 113.636 1.00 47.84 C ANISOU 1149 CB GLU A 70 5889 7246 5040 -2224 1418 -556 C ATOM 1150 CG GLU A 70 -13.757 9.503 114.909 1.00 77.12 C ANISOU 1150 CG GLU A 70 9742 11185 8374 -2870 1867 -823 C ATOM 1151 CD GLU A 70 -13.786 10.580 115.983 1.00 85.30 C ANISOU 1151 CD GLU A 70 10665 12429 9316 -2976 2087 -1141 C ATOM 1152 OE1 GLU A 70 -13.043 11.576 115.881 1.00 79.72 O ANISOU 1152 OE1 GLU A 70 9872 11620 8798 -2533 1852 -1067 O ATOM 1153 OE2 GLU A 70 -14.564 10.414 116.947 1.00 97.16 O ANISOU 1153 OE2 GLU A 70 12161 14225 10532 -3553 2512 -1496 O ATOM 0 H GLU A 70 -11.488 8.018 114.080 1.00 53.97 H new ATOM 0 HA GLU A 70 -13.626 8.241 112.592 1.00 46.80 H new ATOM 0 HB2 GLU A 70 -12.118 10.257 113.882 1.00 47.84 H new ATOM 0 HB3 GLU A 70 -13.462 10.574 113.155 1.00 47.84 H new ATOM 0 HG2 GLU A 70 -14.669 9.285 114.662 1.00 77.12 H new ATOM 0 HG3 GLU A 70 -13.365 8.699 115.285 1.00 77.12 H new ATOM 1160 N LEU A 71 -10.959 9.337 111.236 1.00 43.60 N ANISOU 1160 N LEU A 71 5510 6237 4817 -1410 563 166 N ATOM 1161 CA LEU A 71 -10.403 9.750 109.949 1.00 49.11 C ANISOU 1161 CA LEU A 71 5981 6914 5765 -1024 235 271 C ATOM 1162 C LEU A 71 -10.562 8.648 108.902 1.00 39.22 C ANISOU 1162 C LEU A 71 4688 5623 4590 -1085 171 315 C ATOM 1163 O LEU A 71 -10.991 8.909 107.768 1.00 37.16 O ANISOU 1163 O LEU A 71 4065 5496 4558 -972 67 228 O ATOM 1164 CB LEU A 71 -8.935 10.150 110.126 1.00 50.13 C ANISOU 1164 CB LEU A 71 6380 6887 5782 -777 -35 533 C ATOM 1165 CG LEU A 71 -8.258 10.851 108.947 1.00 49.00 C ANISOU 1165 CG LEU A 71 6009 6797 5813 -451 -363 617 C ATOM 1166 CD1 LEU A 71 -9.040 12.092 108.495 1.00 46.79 C ANISOU 1166 CD1 LEU A 71 5287 6694 5797 -326 -436 452 C ATOM 1167 CD2 LEU A 71 -6.831 11.216 109.360 1.00 46.89 C ANISOU 1167 CD2 LEU A 71 6029 6391 5396 -260 -568 830 C ATOM 0 H LEU A 71 -10.389 9.272 111.877 1.00 43.60 H new ATOM 0 HA LEU A 71 -10.895 10.521 109.626 1.00 49.11 H new ATOM 0 HB2 LEU A 71 -8.873 10.733 110.899 1.00 50.13 H new ATOM 0 HB3 LEU A 71 -8.427 9.350 110.332 1.00 50.13 H new ATOM 0 HG LEU A 71 -8.238 10.250 108.186 1.00 49.00 H new ATOM 0 HD11 LEU A 71 -8.582 12.509 107.748 1.00 46.79 H new ATOM 0 HD12 LEU A 71 -9.933 11.830 108.221 1.00 46.79 H new ATOM 0 HD13 LEU A 71 -9.100 12.722 109.230 1.00 46.79 H new ATOM 0 HD21 LEU A 71 -6.385 11.662 108.623 1.00 46.89 H new ATOM 0 HD22 LEU A 71 -6.858 11.808 110.128 1.00 46.89 H new ATOM 0 HD23 LEU A 71 -6.344 10.409 109.591 1.00 46.89 H new ATOM 1179 N LYS A 72 -10.261 7.403 109.274 1.00 42.66 N ANISOU 1179 N LYS A 72 5493 5861 4855 -1298 200 445 N ATOM 1180 CA LYS A 72 -10.465 6.277 108.366 1.00 42.16 C ANISOU 1180 CA LYS A 72 5382 5740 4898 -1378 155 434 C ATOM 1181 C LYS A 72 -11.900 6.239 107.852 1.00 44.30 C ANISOU 1181 C LYS A 72 5285 6244 5305 -1532 382 194 C ATOM 1182 O LYS A 72 -12.137 6.137 106.641 1.00 46.98 O ANISOU 1182 O LYS A 72 5332 6685 5833 -1437 286 129 O ATOM 1183 CB LYS A 72 -10.113 4.977 109.090 1.00 55.63 C ANISOU 1183 CB LYS A 72 7554 7136 6445 -1641 120 594 C ATOM 1184 CG LYS A 72 -10.527 3.718 108.349 1.00 80.16 C ANISOU 1184 CG LYS A 72 10622 10154 9680 -1787 107 538 C ATOM 1185 CD LYS A 72 -9.847 2.473 108.913 1.00106.51 C ANISOU 1185 CD LYS A 72 14423 13067 12980 -1959 -121 732 C ATOM 1186 CE LYS A 72 -10.212 2.233 110.369 1.00123.01 C ANISOU 1186 CE LYS A 72 16947 15050 14741 -2394 -11 896 C ATOM 1187 NZ LYS A 72 -9.580 0.993 110.903 1.00129.62 N ANISOU 1187 NZ LYS A 72 18275 15402 15575 -2615 -356 1147 N ATOM 0 H LYS A 72 -9.940 7.191 110.043 1.00 42.66 H new ATOM 0 HA LYS A 72 -9.885 6.383 107.596 1.00 42.16 H new ATOM 0 HB2 LYS A 72 -9.155 4.951 109.240 1.00 55.63 H new ATOM 0 HB3 LYS A 72 -10.536 4.980 109.963 1.00 55.63 H new ATOM 0 HG2 LYS A 72 -11.490 3.613 108.404 1.00 80.16 H new ATOM 0 HG3 LYS A 72 -10.305 3.809 107.409 1.00 80.16 H new ATOM 0 HD2 LYS A 72 -10.101 1.700 108.385 1.00106.51 H new ATOM 0 HD3 LYS A 72 -8.885 2.567 108.833 1.00106.51 H new ATOM 0 HE2 LYS A 72 -9.932 2.994 110.902 1.00123.01 H new ATOM 0 HE3 LYS A 72 -11.176 2.167 110.454 1.00123.01 H new ATOM 0 HZ1 LYS A 72 -9.945 0.788 111.688 1.00129.62 H new ATOM 0 HZ2 LYS A 72 -9.710 0.323 110.332 1.00129.62 H new ATOM 0 HZ3 LYS A 72 -8.706 1.127 111.009 1.00129.62 H new ATOM 1201 N ASN A 73 -12.873 6.343 108.758 1.00 44.84 N ANISOU 1201 N ASN A 73 5340 6423 5273 -1805 688 28 N ATOM 1202 CA ASN A 73 -14.277 6.263 108.362 1.00 54.80 C ANISOU 1202 CA ASN A 73 6226 7901 6695 -1971 918 -259 C ATOM 1203 C ASN A 73 -14.668 7.425 107.455 1.00 54.49 C ANISOU 1203 C ASN A 73 5671 8026 7007 -1668 768 -417 C ATOM 1204 O ASN A 73 -15.321 7.228 106.422 1.00 56.31 O ANISOU 1204 O ASN A 73 5599 8346 7451 -1659 712 -504 O ATOM 1205 CB ASN A 73 -15.160 6.257 109.606 1.00 62.05 C ANISOU 1205 CB ASN A 73 7195 8961 7421 -2365 1300 -491 C ATOM 1206 CG ASN A 73 -14.810 5.140 110.560 1.00 79.74 C ANISOU 1206 CG ASN A 73 10005 11028 9263 -2779 1375 -272 C ATOM 1207 OD1 ASN A 73 -14.237 4.123 110.164 1.00 72.24 O ANISOU 1207 OD1 ASN A 73 9338 9823 8286 -2785 1159 -12 O ATOM 1208 ND2 ASN A 73 -15.160 5.319 111.829 1.00100.23 N ANISOU 1208 ND2 ASN A 73 12767 13757 11560 -3170 1651 -397 N ATOM 0 H ASN A 73 -12.742 6.459 109.600 1.00 44.84 H new ATOM 0 HA ASN A 73 -14.404 5.440 107.864 1.00 54.80 H new ATOM 0 HB2 ASN A 73 -15.074 7.108 110.064 1.00 62.05 H new ATOM 0 HB3 ASN A 73 -16.089 6.171 109.339 1.00 62.05 H new ATOM 0 HD21 ASN A 73 -14.988 4.711 112.412 1.00100.23 H new ATOM 0 HD22 ASN A 73 -15.559 6.043 112.067 1.00100.23 H new ATOM 1215 N GLU A 74 -14.298 8.648 107.842 1.00 48.69 N ANISOU 1215 N GLU A 74 4841 7309 6348 -1447 658 -442 N ATOM 1216 CA GLU A 74 -14.724 9.828 107.099 1.00 59.92 C ANISOU 1216 CA GLU A 74 5789 8823 8155 -1196 425 -580 C ATOM 1217 C GLU A 74 -14.178 9.806 105.681 1.00 49.18 C ANISOU 1217 C GLU A 74 4362 7447 6877 -1037 52 -339 C ATOM 1218 O GLU A 74 -14.880 10.167 104.729 1.00 46.61 O ANISOU 1218 O GLU A 74 3667 7205 6839 -1011 -135 -421 O ATOM 1219 CB GLU A 74 -14.257 11.089 107.831 1.00 78.01 C ANISOU 1219 CB GLU A 74 8051 11085 10505 -991 326 -620 C ATOM 1220 CG GLU A 74 -14.375 12.386 107.032 1.00 91.33 C ANISOU 1220 CG GLU A 74 9332 12764 12605 -701 -86 -652 C ATOM 1221 CD GLU A 74 -13.896 13.597 107.816 1.00134.94 C ANISOU 1221 CD GLU A 74 14838 18227 18208 -498 -192 -706 C ATOM 1222 OE1 GLU A 74 -14.266 13.730 109.001 1.00154.56 O ANISOU 1222 OE1 GLU A 74 17314 20767 20644 -617 147 -1001 O ATOM 1223 OE2 GLU A 74 -13.140 14.413 107.249 1.00152.88 O ANISOU 1223 OE2 GLU A 74 17106 20417 20563 -265 -610 -466 O ATOM 0 H GLU A 74 -13.804 8.812 108.527 1.00 48.69 H new ATOM 0 HA GLU A 74 -15.692 9.828 107.044 1.00 59.92 H new ATOM 0 HB2 GLU A 74 -14.772 11.181 108.648 1.00 78.01 H new ATOM 0 HB3 GLU A 74 -13.330 10.970 108.092 1.00 78.01 H new ATOM 0 HG2 GLU A 74 -13.858 12.308 106.215 1.00 91.33 H new ATOM 0 HG3 GLU A 74 -15.300 12.519 106.770 1.00 91.33 H new ATOM 1230 N LEU A 75 -12.930 9.379 105.522 1.00 37.52 N ANISOU 1230 N LEU A 75 3224 5876 5155 -972 -73 -70 N ATOM 1231 CA LEU A 75 -12.235 9.467 104.248 1.00 35.37 C ANISOU 1231 CA LEU A 75 2884 5660 4894 -880 -398 98 C ATOM 1232 C LEU A 75 -12.249 8.161 103.474 1.00 47.54 C ANISOU 1232 C LEU A 75 4474 7225 6363 -1053 -325 91 C ATOM 1233 O LEU A 75 -11.934 8.167 102.277 1.00 50.35 O ANISOU 1233 O LEU A 75 4687 7714 6731 -1078 -540 139 O ATOM 1234 CB LEU A 75 -10.782 9.894 104.473 1.00 38.71 C ANISOU 1234 CB LEU A 75 3565 6006 5136 -699 -587 301 C ATOM 1235 CG LEU A 75 -10.571 11.245 105.155 1.00 50.17 C ANISOU 1235 CG LEU A 75 4986 7427 6650 -507 -711 334 C ATOM 1236 CD1 LEU A 75 -9.085 11.551 105.234 1.00 45.62 C ANISOU 1236 CD1 LEU A 75 4668 6795 5872 -352 -904 543 C ATOM 1237 CD2 LEU A 75 -11.308 12.365 104.427 1.00 66.83 C ANISOU 1237 CD2 LEU A 75 6688 9631 9072 -449 -998 280 C ATOM 0 H LEU A 75 -12.463 9.029 106.153 1.00 37.52 H new ATOM 0 HA LEU A 75 -12.710 10.127 103.720 1.00 35.37 H new ATOM 0 HB2 LEU A 75 -10.343 9.212 105.006 1.00 38.71 H new ATOM 0 HB3 LEU A 75 -10.334 9.914 103.613 1.00 38.71 H new ATOM 0 HG LEU A 75 -10.938 11.192 106.051 1.00 50.17 H new ATOM 0 HD11 LEU A 75 -8.954 12.409 105.667 1.00 45.62 H new ATOM 0 HD12 LEU A 75 -8.639 10.859 105.746 1.00 45.62 H new ATOM 0 HD13 LEU A 75 -8.713 11.581 104.339 1.00 45.62 H new ATOM 0 HD21 LEU A 75 -11.153 13.206 104.885 1.00 66.83 H new ATOM 0 HD22 LEU A 75 -10.981 12.429 103.516 1.00 66.83 H new ATOM 0 HD23 LEU A 75 -12.259 12.174 104.417 1.00 66.83 H new ATOM 1249 N GLY A 76 -12.614 7.053 104.112 1.00 47.64 N ANISOU 1249 N GLY A 76 4683 7126 6292 -1222 -43 21 N ATOM 1250 CA GLY A 76 -12.505 5.762 103.456 1.00 55.47 C ANISOU 1250 CA GLY A 76 5743 8077 7255 -1362 -11 2 C ATOM 1251 C GLY A 76 -11.076 5.386 103.136 1.00 63.97 C ANISOU 1251 C GLY A 76 7007 9049 8251 -1246 -206 90 C ATOM 1252 O GLY A 76 -10.827 4.691 102.145 1.00 74.13 O ANISOU 1252 O GLY A 76 8184 10398 9584 -1313 -272 -2 O ATOM 0 H GLY A 76 -12.923 7.029 104.914 1.00 47.64 H new ATOM 0 HA2 GLY A 76 -12.894 5.080 104.026 1.00 55.47 H new ATOM 0 HA3 GLY A 76 -13.023 5.776 102.636 1.00 55.47 H new ATOM 1256 N ALA A 77 -10.127 5.850 103.946 1.00 50.62 N ANISOU 1256 N ALA A 77 5560 7215 6458 -1084 -297 218 N ATOM 1257 CA ALA A 77 -8.714 5.547 103.790 1.00 45.32 C ANISOU 1257 CA ALA A 77 5046 6417 5756 -952 -493 253 C ATOM 1258 C ALA A 77 -8.258 4.698 104.966 1.00 43.49 C ANISOU 1258 C ALA A 77 5227 5811 5487 -979 -483 343 C ATOM 1259 O ALA A 77 -8.580 4.996 106.118 1.00 47.45 O ANISOU 1259 O ALA A 77 5953 6216 5860 -1043 -373 465 O ATOM 1260 CB ALA A 77 -7.873 6.827 103.772 1.00 49.03 C ANISOU 1260 CB ALA A 77 5483 7000 6147 -749 -680 357 C ATOM 0 H ALA A 77 -10.295 6.362 104.617 1.00 50.62 H new ATOM 0 HA ALA A 77 -8.595 5.077 102.950 1.00 45.32 H new ATOM 0 HB1 ALA A 77 -6.936 6.598 103.667 1.00 49.03 H new ATOM 0 HB2 ALA A 77 -8.153 7.388 103.032 1.00 49.03 H new ATOM 0 HB3 ALA A 77 -7.996 7.307 104.606 1.00 49.03 H new ATOM 1266 N GLY A 78 -7.497 3.655 104.671 1.00 45.00 N ANISOU 1266 N GLY A 78 5504 5787 5808 -965 -632 261 N ATOM 1267 CA GLY A 78 -7.044 2.747 105.699 1.00 44.15 C ANISOU 1267 CA GLY A 78 5800 5240 5735 -1022 -753 376 C ATOM 1268 C GLY A 78 -6.020 3.373 106.619 1.00 43.29 C ANISOU 1268 C GLY A 78 5962 4958 5530 -856 -923 556 C ATOM 1269 O GLY A 78 -5.451 4.433 106.368 1.00 39.02 O ANISOU 1269 O GLY A 78 5279 4622 4926 -652 -964 556 O ATOM 0 H GLY A 78 -7.233 3.458 103.877 1.00 45.00 H new ATOM 0 HA2 GLY A 78 -7.805 2.451 106.222 1.00 44.15 H new ATOM 0 HA3 GLY A 78 -6.661 1.959 105.283 1.00 44.15 H new ATOM 1273 N ILE A 79 -5.775 2.676 107.725 1.00 35.32 N ANISOU 1273 N ILE A 79 4204 3595 5619 -1356 259 14 N ATOM 1274 CA ILE A 79 -4.827 3.176 108.713 1.00 36.20 C ANISOU 1274 CA ILE A 79 4497 3843 5414 -1200 414 143 C ATOM 1275 C ILE A 79 -3.430 3.291 108.116 1.00 30.19 C ANISOU 1275 C ILE A 79 3927 3188 4357 -1049 229 113 C ATOM 1276 O ILE A 79 -2.685 4.228 108.422 1.00 32.07 O ANISOU 1276 O ILE A 79 4204 3595 4386 -923 212 135 O ATOM 1277 CB ILE A 79 -4.845 2.283 109.969 1.00 47.68 C ANISOU 1277 CB ILE A 79 6115 5148 6854 -1214 728 302 C ATOM 1278 CG1 ILE A 79 -6.242 2.269 110.605 1.00 83.55 C ANISOU 1278 CG1 ILE A 79 10450 9575 11719 -1367 997 346 C ATOM 1279 CG2 ILE A 79 -3.811 2.754 110.963 1.00 37.46 C ANISOU 1279 CG2 ILE A 79 5049 3980 5205 -1019 809 408 C ATOM 1280 CD1 ILE A 79 -6.739 3.623 111.098 1.00103.97 C ANISOU 1280 CD1 ILE A 79 12871 12329 14303 -1315 1079 348 C ATOM 0 H ILE A 79 -6.141 1.923 107.920 1.00 35.32 H new ATOM 0 HA ILE A 79 -5.096 4.069 108.981 1.00 36.20 H new ATOM 0 HB ILE A 79 -4.626 1.376 109.704 1.00 47.68 H new ATOM 0 HG12 ILE A 79 -6.875 1.924 109.956 1.00 83.55 H new ATOM 0 HG13 ILE A 79 -6.236 1.650 111.352 1.00 83.55 H new ATOM 0 HG21 ILE A 79 -3.833 2.184 111.748 1.00 37.46 H new ATOM 0 HG22 ILE A 79 -2.930 2.713 110.558 1.00 37.46 H new ATOM 0 HG23 ILE A 79 -4.004 3.668 111.223 1.00 37.46 H new ATOM 0 HD11 ILE A 79 -7.624 3.523 111.483 1.00103.97 H new ATOM 0 HD12 ILE A 79 -6.131 3.965 111.772 1.00103.97 H new ATOM 0 HD13 ILE A 79 -6.779 4.244 110.354 1.00103.97 H new ATOM 1292 N ALA A 80 -3.031 2.339 107.276 1.00 30.91 N ANISOU 1292 N ALA A 80 4134 3165 4447 -1058 104 56 N ATOM 1293 CA ALA A 80 -1.692 2.420 106.698 1.00 30.41 C ANISOU 1293 CA ALA A 80 4233 3187 4135 -905 -16 29 C ATOM 1294 C ALA A 80 -1.503 3.704 105.897 1.00 26.73 C ANISOU 1294 C ALA A 80 3683 2889 3585 -848 -165 -54 C ATOM 1295 O ALA A 80 -0.430 4.314 105.934 1.00 27.76 O ANISOU 1295 O ALA A 80 3871 3145 3532 -724 -164 -35 O ATOM 1296 CB ALA A 80 -1.398 1.187 105.842 1.00 32.29 C ANISOU 1296 CB ALA A 80 4625 3254 4389 -912 -109 -32 C ATOM 0 H ALA A 80 -3.501 1.661 107.034 1.00 30.91 H new ATOM 0 HA ALA A 80 -1.055 2.441 107.429 1.00 30.41 H new ATOM 0 HB1 ALA A 80 -0.506 1.258 105.467 1.00 32.29 H new ATOM 0 HB2 ALA A 80 -1.454 0.390 106.392 1.00 32.29 H new ATOM 0 HB3 ALA A 80 -2.047 1.130 105.123 1.00 32.29 H new ATOM 1302 N THR A 81 -2.545 4.149 105.179 1.00 28.09 N ANISOU 1302 N THR A 81 3714 3048 3909 -933 -298 -148 N ATOM 1303 CA THR A 81 -2.444 5.389 104.411 1.00 25.54 C ANISOU 1303 CA THR A 81 3361 2855 3488 -862 -433 -213 C ATOM 1304 C THR A 81 -2.373 6.608 105.320 1.00 24.45 C ANISOU 1304 C THR A 81 3116 2876 3299 -823 -319 -144 C ATOM 1305 O THR A 81 -1.618 7.558 105.059 1.00 23.67 O ANISOU 1305 O THR A 81 3063 2888 3042 -731 -342 -147 O ATOM 1306 CB THR A 81 -3.667 5.484 103.503 1.00 27.79 C ANISOU 1306 CB THR A 81 3537 3063 3957 -936 -645 -339 C ATOM 1307 OG1 THR A 81 -3.728 4.317 102.668 1.00 29.27 O ANISOU 1307 OG1 THR A 81 3853 3080 4187 -969 -784 -426 O ATOM 1308 CG2 THR A 81 -3.636 6.735 102.654 1.00 26.82 C ANISOU 1308 CG2 THR A 81 3442 3042 3706 -837 -798 -399 C ATOM 0 H THR A 81 -3.306 3.751 105.127 1.00 28.09 H new ATOM 0 HA THR A 81 -1.627 5.374 103.888 1.00 25.54 H new ATOM 0 HB THR A 81 -4.460 5.532 104.060 1.00 27.79 H new ATOM 0 HG1 THR A 81 -3.091 4.330 102.121 1.00 29.27 H new ATOM 0 HG21 THR A 81 -4.425 6.764 102.091 1.00 26.82 H new ATOM 0 HG22 THR A 81 -3.621 7.516 103.229 1.00 26.82 H new ATOM 0 HG23 THR A 81 -2.842 6.729 102.097 1.00 26.82 H new ATOM 1316 N ILE A 82 -3.154 6.606 106.403 1.00 23.64 N ANISOU 1316 N ILE A 82 2884 2763 3334 -892 -173 -84 N ATOM 1317 CA ILE A 82 -3.099 7.711 107.353 1.00 24.27 C ANISOU 1317 CA ILE A 82 2909 2973 3341 -837 -58 -26 C ATOM 1318 C ILE A 82 -1.717 7.790 107.989 1.00 23.95 C ANISOU 1318 C ILE A 82 3027 3003 3068 -723 -1 35 C ATOM 1319 O ILE A 82 -1.141 8.873 108.114 1.00 23.50 O ANISOU 1319 O ILE A 82 2967 3062 2899 -649 -30 23 O ATOM 1320 CB ILE A 82 -4.211 7.561 108.402 1.00 25.81 C ANISOU 1320 CB ILE A 82 2976 3112 3717 -915 140 33 C ATOM 1321 CG1 ILE A 82 -5.592 7.748 107.757 1.00 28.83 C ANISOU 1321 CG1 ILE A 82 3110 3442 4400 -1016 50 -59 C ATOM 1322 CG2 ILE A 82 -4.019 8.567 109.530 1.00 28.20 C ANISOU 1322 CG2 ILE A 82 3306 3528 3881 -825 282 96 C ATOM 1323 CD1 ILE A 82 -6.735 7.329 108.634 1.00 35.36 C ANISOU 1323 CD1 ILE A 82 3766 4167 5503 -1124 289 -9 C ATOM 0 H ILE A 82 -3.713 5.983 106.601 1.00 23.64 H new ATOM 0 HA ILE A 82 -3.250 8.547 106.886 1.00 24.27 H new ATOM 0 HB ILE A 82 -4.161 6.665 108.771 1.00 25.81 H new ATOM 0 HG12 ILE A 82 -5.704 8.682 107.519 1.00 28.83 H new ATOM 0 HG13 ILE A 82 -5.625 7.239 106.932 1.00 28.83 H new ATOM 0 HG21 ILE A 82 -4.728 8.460 110.183 1.00 28.20 H new ATOM 0 HG22 ILE A 82 -3.161 8.415 109.956 1.00 28.20 H new ATOM 0 HG23 ILE A 82 -4.046 9.467 109.169 1.00 28.20 H new ATOM 0 HD11 ILE A 82 -7.572 7.474 108.166 1.00 35.36 H new ATOM 0 HD12 ILE A 82 -6.646 6.388 108.854 1.00 35.36 H new ATOM 0 HD13 ILE A 82 -6.726 7.854 109.450 1.00 35.36 H new ATOM 1335 N THR A 83 -1.168 6.645 108.409 1.00 24.83 N ANISOU 1335 N THR A 83 3275 3030 3129 -702 65 93 N ATOM 1336 CA THR A 83 0.169 6.645 109.002 1.00 24.12 C ANISOU 1336 CA THR A 83 3315 2998 2852 -569 67 130 C ATOM 1337 C THR A 83 1.227 7.093 107.991 1.00 21.28 C ANISOU 1337 C THR A 83 2947 2707 2432 -507 -59 57 C ATOM 1338 O THR A 83 2.160 7.821 108.350 1.00 21.92 O ANISOU 1338 O THR A 83 3016 2881 2433 -423 -84 47 O ATOM 1339 CB THR A 83 0.497 5.263 109.548 1.00 28.98 C ANISOU 1339 CB THR A 83 4097 3484 3431 -534 141 204 C ATOM 1340 OG1 THR A 83 -0.520 4.838 110.479 1.00 29.23 O ANISOU 1340 OG1 THR A 83 4162 3416 3529 -600 325 291 O ATOM 1341 CG2 THR A 83 1.809 5.315 110.268 1.00 26.80 C ANISOU 1341 CG2 THR A 83 3936 3266 2982 -367 97 228 C ATOM 0 H THR A 83 -1.546 5.874 108.360 1.00 24.83 H new ATOM 0 HA THR A 83 0.177 7.282 109.734 1.00 24.12 H new ATOM 0 HB THR A 83 0.540 4.638 108.808 1.00 28.98 H new ATOM 0 HG1 THR A 83 -1.215 4.626 110.058 1.00 29.23 H new ATOM 0 HG21 THR A 83 2.022 4.436 110.618 1.00 26.80 H new ATOM 0 HG22 THR A 83 2.505 5.595 109.653 1.00 26.80 H new ATOM 0 HG23 THR A 83 1.752 5.948 111.000 1.00 26.80 H new ATOM 1349 N ARG A 84 1.092 6.700 106.725 1.00 21.27 N ANISOU 1349 N ARG A 84 2961 2643 2476 -547 -129 -2 N ATOM 1350 CA ARG A 84 2.020 7.211 105.721 1.00 21.79 C ANISOU 1350 CA ARG A 84 3052 2754 2472 -481 -180 -57 C ATOM 1351 C ARG A 84 1.907 8.723 105.597 1.00 19.29 C ANISOU 1351 C ARG A 84 2646 2542 2143 -486 -196 -80 C ATOM 1352 O ARG A 84 2.921 9.421 105.435 1.00 21.41 O ANISOU 1352 O ARG A 84 2900 2866 2370 -428 -170 -92 O ATOM 1353 CB ARG A 84 1.788 6.525 104.385 1.00 22.43 C ANISOU 1353 CB ARG A 84 3241 2728 2555 -496 -249 -118 C ATOM 1354 CG ARG A 84 2.788 6.917 103.298 1.00 22.97 C ANISOU 1354 CG ARG A 84 3400 2807 2522 -406 -232 -159 C ATOM 1355 CD ARG A 84 2.624 6.019 102.162 1.00 26.65 C ANISOU 1355 CD ARG A 84 4043 3142 2943 -387 -291 -218 C ATOM 1356 NE ARG A 84 3.592 6.326 101.111 1.00 26.46 N ANISOU 1356 NE ARG A 84 4153 3104 2798 -280 -212 -244 N ATOM 1357 CZ ARG A 84 3.859 5.506 100.113 1.00 23.88 C ANISOU 1357 CZ ARG A 84 4038 2655 2381 -209 -212 -294 C ATOM 1358 NH1 ARG A 84 4.749 5.863 99.190 1.00 26.70 N ANISOU 1358 NH1 ARG A 84 4533 2989 2621 -99 -75 -303 N ATOM 1359 NH2 ARG A 84 3.206 4.336 99.991 1.00 27.44 N ANISOU 1359 NH2 ARG A 84 4583 2982 2861 -246 -331 -340 N ATOM 0 H ARG A 84 0.491 6.157 106.435 1.00 21.27 H new ATOM 0 HA ARG A 84 2.925 7.009 106.007 1.00 21.79 H new ATOM 0 HB2 ARG A 84 1.827 5.565 104.515 1.00 22.43 H new ATOM 0 HB3 ARG A 84 0.892 6.734 104.077 1.00 22.43 H new ATOM 0 HG2 ARG A 84 2.642 7.836 103.023 1.00 22.97 H new ATOM 0 HG3 ARG A 84 3.694 6.863 103.640 1.00 22.97 H new ATOM 0 HD2 ARG A 84 2.736 5.100 102.452 1.00 26.65 H new ATOM 0 HD3 ARG A 84 1.723 6.097 101.810 1.00 26.65 H new ATOM 0 HE ARG A 84 4.008 7.078 101.145 1.00 26.46 H new ATOM 0 HH11 ARG A 84 5.146 6.624 99.247 1.00 26.70 H new ATOM 0 HH12 ARG A 84 4.927 5.333 98.537 1.00 26.70 H new ATOM 0 HH21 ARG A 84 2.607 4.116 100.567 1.00 27.44 H new ATOM 0 HH22 ARG A 84 3.388 3.808 99.337 1.00 27.44 H new ATOM 1373 N GLY A 85 0.696 9.261 105.756 1.00 21.48 N ANISOU 1373 N GLY A 85 2843 2833 2486 -553 -224 -86 N ATOM 1374 CA GLY A 85 0.532 10.701 105.718 1.00 20.95 C ANISOU 1374 CA GLY A 85 2709 2846 2403 -542 -240 -104 C ATOM 1375 C GLY A 85 1.187 11.387 106.894 1.00 20.49 C ANISOU 1375 C GLY A 85 2610 2871 2304 -501 -177 -75 C ATOM 1376 O GLY A 85 1.816 12.437 106.743 1.00 23.26 O ANISOU 1376 O GLY A 85 2942 3267 2627 -474 -181 -99 O ATOM 0 H GLY A 85 -0.027 8.813 105.884 1.00 21.48 H new ATOM 0 HA2 GLY A 85 0.911 11.045 104.894 1.00 20.95 H new ATOM 0 HA3 GLY A 85 -0.414 10.916 105.707 1.00 20.95 H new ATOM 1380 N SER A 86 1.090 10.775 108.073 1.00 20.84 N ANISOU 1380 N SER A 86 2669 2911 2338 -489 -121 -26 N ATOM 1381 CA SER A 86 1.721 11.341 109.263 1.00 21.28 C ANISOU 1381 CA SER A 86 2741 3027 2317 -418 -108 -16 C ATOM 1382 C SER A 86 3.233 11.356 109.100 1.00 20.23 C ANISOU 1382 C SER A 86 2608 2914 2165 -352 -172 -53 C ATOM 1383 O SER A 86 3.902 12.375 109.380 1.00 21.63 O ANISOU 1383 O SER A 86 2730 3140 2349 -325 -217 -102 O ATOM 1384 CB SER A 86 1.337 10.525 110.491 1.00 22.79 C ANISOU 1384 CB SER A 86 3031 3177 2453 -385 -26 55 C ATOM 1385 OG SER A 86 1.928 11.119 111.650 1.00 21.92 O ANISOU 1385 OG SER A 86 2994 3113 2223 -283 -56 47 O ATOM 0 H SER A 86 0.667 10.038 108.204 1.00 20.84 H new ATOM 0 HA SER A 86 1.411 12.253 109.379 1.00 21.28 H new ATOM 0 HB2 SER A 86 0.372 10.496 110.585 1.00 22.79 H new ATOM 0 HB3 SER A 86 1.640 9.609 110.393 1.00 22.79 H new ATOM 0 HG SER A 86 1.719 10.674 112.331 1.00 21.92 H new ATOM 1391 N ASN A 87 3.791 10.228 108.639 1.00 22.31 N ANISOU 1391 N ASN A 87 2916 3124 2438 -326 -172 -42 N ATOM 1392 CA ASN A 87 5.216 10.146 108.328 1.00 22.52 C ANISOU 1392 CA ASN A 87 2898 3156 2504 -256 -205 -84 C ATOM 1393 C ASN A 87 5.615 11.178 107.286 1.00 21.95 C ANISOU 1393 C ASN A 87 2741 3099 2499 -299 -164 -132 C ATOM 1394 O ASN A 87 6.671 11.815 107.391 1.00 20.31 O ANISOU 1394 O ASN A 87 2425 2913 2378 -272 -171 -180 O ATOM 1395 CB ASN A 87 5.587 8.742 107.853 1.00 21.47 C ANISOU 1395 CB ASN A 87 2842 2944 2371 -211 -184 -63 C ATOM 1396 CG ASN A 87 5.745 7.762 108.975 1.00 22.60 C ANISOU 1396 CG ASN A 87 3085 3050 2453 -122 -223 -16 C ATOM 1397 OD1 ASN A 87 5.178 6.664 108.969 1.00 28.39 O ANISOU 1397 OD1 ASN A 87 3939 3691 3155 -137 -178 39 O ATOM 1398 ND2 ASN A 87 6.555 8.120 109.924 1.00 19.91 N ANISOU 1398 ND2 ASN A 87 2713 2755 2095 -20 -318 -42 N ATOM 0 H ASN A 87 3.355 9.499 108.501 1.00 22.31 H new ATOM 0 HA ASN A 87 5.705 10.337 109.143 1.00 22.52 H new ATOM 0 HB2 ASN A 87 4.903 8.421 107.245 1.00 21.47 H new ATOM 0 HB3 ASN A 87 6.415 8.785 107.350 1.00 21.47 H new ATOM 0 HD21 ASN A 87 6.713 7.585 110.579 1.00 19.91 H new ATOM 0 HD22 ASN A 87 6.934 8.892 109.898 1.00 19.91 H new ATOM 1405 N SER A 88 4.801 11.349 106.252 1.00 20.78 N ANISOU 1405 N SER A 88 2651 2920 2326 -359 -124 -123 N ATOM 1406 CA SER A 88 5.131 12.313 105.218 1.00 20.76 C ANISOU 1406 CA SER A 88 2647 2900 2341 -377 -60 -147 C ATOM 1407 C SER A 88 5.149 13.736 105.766 1.00 21.88 C ANISOU 1407 C SER A 88 2703 3088 2523 -408 -71 -168 C ATOM 1408 O SER A 88 6.068 14.516 105.467 1.00 23.39 O ANISOU 1408 O SER A 88 2831 3259 2799 -417 0 -195 O ATOM 1409 CB SER A 88 4.123 12.164 104.082 1.00 20.36 C ANISOU 1409 CB SER A 88 2733 2791 2210 -398 -75 -142 C ATOM 1410 OG SER A 88 4.180 10.855 103.495 1.00 22.50 O ANISOU 1410 OG SER A 88 3110 2993 2446 -368 -78 -145 O ATOM 0 H SER A 88 4.064 10.923 106.133 1.00 20.78 H new ATOM 0 HA SER A 88 6.025 12.138 104.884 1.00 20.76 H new ATOM 0 HB2 SER A 88 3.228 12.330 104.418 1.00 20.36 H new ATOM 0 HB3 SER A 88 4.299 12.833 103.402 1.00 20.36 H new ATOM 0 HG SER A 88 3.815 10.301 104.010 1.00 22.50 H new ATOM 1416 N LEU A 89 4.192 14.072 106.632 1.00 21.40 N ANISOU 1416 N LEU A 89 2634 3072 2427 -425 -138 -160 N ATOM 1417 CA LEU A 89 4.235 15.375 107.291 1.00 22.58 C ANISOU 1417 CA LEU A 89 2728 3252 2601 -436 -160 -192 C ATOM 1418 C LEU A 89 5.516 15.548 108.084 1.00 23.43 C ANISOU 1418 C LEU A 89 2742 3373 2786 -406 -207 -247 C ATOM 1419 O LEU A 89 6.166 16.599 108.031 1.00 25.26 O ANISOU 1419 O LEU A 89 2899 3582 3117 -437 -199 -299 O ATOM 1420 CB LEU A 89 3.043 15.540 108.224 1.00 26.01 C ANISOU 1420 CB LEU A 89 3183 3725 2976 -429 -194 -175 C ATOM 1421 CG LEU A 89 1.755 16.055 107.609 1.00 24.59 C ANISOU 1421 CG LEU A 89 3016 3532 2794 -455 -185 -162 C ATOM 1422 CD1 LEU A 89 0.625 15.961 108.639 1.00 29.54 C ANISOU 1422 CD1 LEU A 89 3622 4188 3415 -443 -164 -142 C ATOM 1423 CD2 LEU A 89 1.913 17.503 107.090 1.00 25.02 C ANISOU 1423 CD2 LEU A 89 3083 3561 2863 -459 -180 -191 C ATOM 0 H LEU A 89 3.525 13.573 106.847 1.00 21.40 H new ATOM 0 HA LEU A 89 4.202 16.053 106.598 1.00 22.58 H new ATOM 0 HB2 LEU A 89 2.859 14.680 108.634 1.00 26.01 H new ATOM 0 HB3 LEU A 89 3.300 16.145 108.937 1.00 26.01 H new ATOM 0 HG LEU A 89 1.535 15.502 106.843 1.00 24.59 H new ATOM 0 HD11 LEU A 89 -0.199 16.290 108.247 1.00 29.54 H new ATOM 0 HD12 LEU A 89 0.508 15.036 108.908 1.00 29.54 H new ATOM 0 HD13 LEU A 89 0.849 16.497 109.416 1.00 29.54 H new ATOM 0 HD21 LEU A 89 1.075 17.802 106.704 1.00 25.02 H new ATOM 0 HD22 LEU A 89 2.156 18.086 107.826 1.00 25.02 H new ATOM 0 HD23 LEU A 89 2.608 17.531 106.414 1.00 25.02 H new ATOM 1435 N LYS A 90 5.882 14.536 108.870 1.00 23.31 N ANISOU 1435 N LYS A 90 2735 3378 2742 -339 -274 -243 N ATOM 1436 CA LYS A 90 7.061 14.660 109.717 1.00 27.65 C ANISOU 1436 CA LYS A 90 3197 3937 3371 -277 -392 -318 C ATOM 1437 C LYS A 90 8.347 14.810 108.917 1.00 26.55 C ANISOU 1437 C LYS A 90 2892 3759 3438 -299 -343 -370 C ATOM 1438 O LYS A 90 9.300 15.425 109.410 1.00 29.65 O ANISOU 1438 O LYS A 90 3136 4140 3989 -292 -439 -465 O ATOM 1439 CB LYS A 90 7.140 13.476 110.678 1.00 26.54 C ANISOU 1439 CB LYS A 90 3154 3806 3124 -165 -486 -292 C ATOM 1440 CG LYS A 90 6.038 13.503 111.708 1.00 29.08 C ANISOU 1440 CG LYS A 90 3643 4143 3264 -133 -492 -245 C ATOM 1441 CD LYS A 90 6.166 12.363 112.676 1.00 25.46 C ANISOU 1441 CD LYS A 90 3342 3658 2673 -7 -551 -202 C ATOM 1442 CE LYS A 90 4.979 12.380 113.574 1.00 25.42 C ANISOU 1442 CE LYS A 90 3521 3642 2495 14 -462 -132 C ATOM 1443 NZ LYS A 90 5.084 11.331 114.620 1.00 29.20 N ANISOU 1443 NZ LYS A 90 4229 4064 2802 156 -486 -71 N ATOM 0 H LYS A 90 5.469 13.784 108.926 1.00 23.31 H new ATOM 0 HA LYS A 90 6.967 15.478 110.230 1.00 27.65 H new ATOM 0 HB2 LYS A 90 7.089 12.649 110.174 1.00 26.54 H new ATOM 0 HB3 LYS A 90 8.000 13.483 111.127 1.00 26.54 H new ATOM 0 HG2 LYS A 90 6.064 14.344 112.191 1.00 29.08 H new ATOM 0 HG3 LYS A 90 5.177 13.458 111.264 1.00 29.08 H new ATOM 0 HD2 LYS A 90 6.218 11.519 112.200 1.00 25.46 H new ATOM 0 HD3 LYS A 90 6.982 12.448 113.193 1.00 25.46 H new ATOM 0 HE2 LYS A 90 4.899 13.251 113.993 1.00 25.42 H new ATOM 0 HE3 LYS A 90 4.173 12.241 113.052 1.00 25.42 H new ATOM 0 HZ1 LYS A 90 4.365 11.360 115.144 1.00 29.20 H new ATOM 0 HZ2 LYS A 90 5.137 10.531 114.234 1.00 29.20 H new ATOM 0 HZ3 LYS A 90 5.813 11.472 115.110 1.00 29.20 H new ATOM 1457 N ALA A 91 8.397 14.269 107.698 1.00 24.82 N ANISOU 1457 N ALA A 91 2694 3502 3234 -321 -188 -321 N ATOM 1458 CA ALA A 91 9.554 14.383 106.819 1.00 27.13 C ANISOU 1458 CA ALA A 91 2852 3736 3720 -335 -53 -352 C ATOM 1459 C ALA A 91 9.622 15.738 106.124 1.00 27.56 C ANISOU 1459 C ALA A 91 2877 3731 3863 -435 90 -359 C ATOM 1460 O ALA A 91 10.694 16.137 105.664 1.00 29.72 O ANISOU 1460 O ALA A 91 2996 3936 4361 -468 226 -397 O ATOM 1461 CB ALA A 91 9.452 13.294 105.758 1.00 27.67 C ANISOU 1461 CB ALA A 91 3040 3765 3708 -296 82 -291 C ATOM 0 H ALA A 91 7.748 13.819 107.357 1.00 24.82 H new ATOM 0 HA ALA A 91 10.355 14.289 107.358 1.00 27.13 H new ATOM 0 HB1 ALA A 91 10.214 13.352 105.161 1.00 27.67 H new ATOM 0 HB2 ALA A 91 9.443 12.424 106.187 1.00 27.67 H new ATOM 0 HB3 ALA A 91 8.634 13.412 105.250 1.00 27.67 H new ATOM 1467 N ALA A 92 8.519 16.440 106.056 1.00 27.31 N ANISOU 1467 N ALA A 92 2984 3707 3685 -477 77 -322 N ATOM 1468 CA ALA A 92 8.467 17.716 105.382 1.00 24.37 C ANISOU 1468 CA ALA A 92 2645 3255 3358 -551 208 -313 C ATOM 1469 C ALA A 92 9.100 18.798 106.239 1.00 28.40 C ANISOU 1469 C ALA A 92 2987 3742 4060 -609 133 -404 C ATOM 1470 O ALA A 92 9.190 18.662 107.466 1.00 27.12 O ANISOU 1470 O ALA A 92 2748 3646 3909 -572 -76 -474 O ATOM 1471 CB ALA A 92 7.015 18.078 105.109 1.00 28.13 C ANISOU 1471 CB ALA A 92 3318 3746 3625 -545 170 -257 C ATOM 0 H ALA A 92 7.771 16.191 106.401 1.00 27.31 H new ATOM 0 HA ALA A 92 8.958 17.651 104.548 1.00 24.37 H new ATOM 0 HB1 ALA A 92 6.975 18.935 104.656 1.00 28.13 H new ATOM 0 HB2 ALA A 92 6.611 17.397 104.548 1.00 28.13 H new ATOM 0 HB3 ALA A 92 6.532 18.133 105.948 1.00 28.13 H new ATOM 1477 N PRO A 93 9.537 19.890 105.628 1.00 24.31 N ANISOU 1477 N PRO A 93 2442 3109 3686 -694 298 -408 N ATOM 1478 CA PRO A 93 10.144 20.976 106.396 1.00 26.70 C ANISOU 1478 CA PRO A 93 2579 3355 4210 -771 216 -514 C ATOM 1479 C PRO A 93 9.157 21.651 107.339 1.00 23.44 C ANISOU 1479 C PRO A 93 2279 2990 3635 -751 20 -545 C ATOM 1480 O PRO A 93 7.954 21.734 107.084 1.00 26.29 O ANISOU 1480 O PRO A 93 2838 3385 3766 -711 33 -468 O ATOM 1481 CB PRO A 93 10.621 21.955 105.318 1.00 32.34 C ANISOU 1481 CB PRO A 93 3306 3898 5086 -873 508 -475 C ATOM 1482 CG PRO A 93 10.654 21.156 104.052 1.00 37.32 C ANISOU 1482 CG PRO A 93 4069 4503 5607 -824 749 -364 C ATOM 1483 CD PRO A 93 9.628 20.107 104.168 1.00 26.95 C ANISOU 1483 CD PRO A 93 2916 3328 3996 -715 585 -319 C ATOM 0 HA PRO A 93 10.855 20.655 106.972 1.00 26.70 H new ATOM 0 HB2 PRO A 93 10.019 22.711 105.240 1.00 32.34 H new ATOM 0 HB3 PRO A 93 11.498 22.311 105.531 1.00 32.34 H new ATOM 0 HG2 PRO A 93 10.478 21.723 103.285 1.00 37.32 H new ATOM 0 HG3 PRO A 93 11.531 20.763 103.919 1.00 37.32 H new ATOM 0 HD2 PRO A 93 8.780 20.392 103.794 1.00 26.95 H new ATOM 0 HD3 PRO A 93 9.887 19.298 103.700 1.00 26.95 H new ATOM 1491 N VAL A 94 9.688 22.130 108.476 1.00 31.78 N ANISOU 1491 N VAL A 94 3205 4040 4829 -763 -180 -677 N ATOM 1492 CA VAL A 94 8.841 22.781 109.478 1.00 34.61 C ANISOU 1492 CA VAL A 94 3697 4430 5024 -720 -354 -723 C ATOM 1493 C VAL A 94 8.127 23.995 108.890 1.00 27.73 C ANISOU 1493 C VAL A 94 2963 3463 4108 -776 -217 -676 C ATOM 1494 O VAL A 94 6.973 24.284 109.243 1.00 30.43 O ANISOU 1494 O VAL A 94 3471 3851 4241 -709 -265 -645 O ATOM 1495 CB VAL A 94 9.662 23.166 110.731 1.00 56.38 C ANISOU 1495 CB VAL A 94 6330 7160 7930 -709 -617 -899 C ATOM 1496 CG1 VAL A 94 10.506 21.996 111.230 1.00 74.31 C ANISOU 1496 CG1 VAL A 94 8464 9502 10269 -627 -778 -953 C ATOM 1497 CG2 VAL A 94 10.549 24.376 110.454 1.00 79.83 C ANISOU 1497 CG2 VAL A 94 9134 9961 11236 -855 -571 -1001 C ATOM 0 H VAL A 94 10.522 22.087 108.680 1.00 31.78 H new ATOM 0 HA VAL A 94 8.162 22.145 109.753 1.00 34.61 H new ATOM 0 HB VAL A 94 9.029 23.399 111.428 1.00 56.38 H new ATOM 0 HG11 VAL A 94 11.007 22.270 112.014 1.00 74.31 H new ATOM 0 HG12 VAL A 94 9.926 21.253 111.460 1.00 74.31 H new ATOM 0 HG13 VAL A 94 11.122 21.721 110.533 1.00 74.31 H new ATOM 0 HG21 VAL A 94 11.053 24.598 111.253 1.00 79.83 H new ATOM 0 HG22 VAL A 94 11.163 24.169 109.732 1.00 79.83 H new ATOM 0 HG23 VAL A 94 9.996 25.132 110.201 1.00 79.83 H new ATOM 1507 N GLU A 95 8.806 24.748 108.021 1.00 30.83 N ANISOU 1507 N GLU A 95 3295 3705 4713 -889 -31 -669 N ATOM 1508 CA GLU A 95 8.181 25.922 107.420 1.00 30.18 C ANISOU 1508 CA GLU A 95 3388 3499 4578 -924 104 -613 C ATOM 1509 C GLU A 95 6.914 25.539 106.671 1.00 30.64 C ANISOU 1509 C GLU A 95 3669 3626 4345 -824 169 -477 C ATOM 1510 O GLU A 95 5.918 26.268 106.707 1.00 28.96 O ANISOU 1510 O GLU A 95 3615 3392 3996 -771 137 -454 O ATOM 1511 CB GLU A 95 9.152 26.652 106.492 1.00 40.63 C ANISOU 1511 CB GLU A 95 4650 4620 6168 -1059 361 -595 C ATOM 1512 CG GLU A 95 10.239 27.454 107.219 1.00 71.86 C ANISOU 1512 CG GLU A 95 8372 8446 10485 -1189 282 -757 C ATOM 1513 CD GLU A 95 11.332 26.581 107.813 1.00100.85 C ANISOU 1513 CD GLU A 95 11736 12192 14391 -1202 137 -873 C ATOM 1514 OE1 GLU A 95 11.348 25.361 107.532 1.00111.81 O ANISOU 1514 OE1 GLU A 95 13101 13712 15670 -1119 162 -807 O ATOM 1515 OE2 GLU A 95 12.178 27.119 108.558 1.00111.19 O ANISOU 1515 OE2 GLU A 95 12828 13414 16006 -1285 -25 -1044 O ATOM 0 H GLU A 95 9.615 24.598 107.771 1.00 30.83 H new ATOM 0 HA GLU A 95 7.940 26.527 108.139 1.00 30.18 H new ATOM 0 HB2 GLU A 95 9.578 26.002 105.912 1.00 40.63 H new ATOM 0 HB3 GLU A 95 8.648 27.254 105.922 1.00 40.63 H new ATOM 0 HG2 GLU A 95 10.638 28.083 106.598 1.00 71.86 H new ATOM 0 HG3 GLU A 95 9.829 27.975 107.927 1.00 71.86 H new ATOM 1522 N LEU A 96 6.927 24.403 105.974 1.00 28.49 N ANISOU 1522 N LEU A 96 3408 3424 3995 -785 242 -401 N ATOM 1523 CA LEU A 96 5.706 23.982 105.301 1.00 24.17 C ANISOU 1523 CA LEU A 96 3051 2930 3201 -690 240 -305 C ATOM 1524 C LEU A 96 4.639 23.574 106.296 1.00 21.11 C ANISOU 1524 C LEU A 96 2652 2685 2684 -614 47 -331 C ATOM 1525 O LEU A 96 3.470 23.942 106.157 1.00 23.29 O ANISOU 1525 O LEU A 96 3038 2970 2841 -548 6 -301 O ATOM 1526 CB LEU A 96 5.985 22.822 104.346 1.00 25.75 C ANISOU 1526 CB LEU A 96 3288 3150 3347 -664 342 -240 C ATOM 1527 CG LEU A 96 4.741 22.281 103.613 1.00 22.41 C ANISOU 1527 CG LEU A 96 3054 2767 2693 -565 280 -173 C ATOM 1528 CD1 LEU A 96 4.262 23.271 102.569 1.00 27.79 C ANISOU 1528 CD1 LEU A 96 3980 3311 3267 -519 363 -113 C ATOM 1529 CD2 LEU A 96 5.066 20.965 102.962 1.00 25.15 C ANISOU 1529 CD2 LEU A 96 3424 3141 2990 -538 328 -143 C ATOM 0 H LEU A 96 7.605 23.882 105.881 1.00 28.49 H new ATOM 0 HA LEU A 96 5.381 24.742 104.793 1.00 24.17 H new ATOM 0 HB2 LEU A 96 6.635 23.111 103.686 1.00 25.75 H new ATOM 0 HB3 LEU A 96 6.392 22.097 104.846 1.00 25.75 H new ATOM 0 HG LEU A 96 4.031 22.152 104.261 1.00 22.41 H new ATOM 0 HD11 LEU A 96 3.480 22.914 102.119 1.00 27.79 H new ATOM 0 HD12 LEU A 96 4.032 24.110 102.999 1.00 27.79 H new ATOM 0 HD13 LEU A 96 4.967 23.423 101.920 1.00 27.79 H new ATOM 0 HD21 LEU A 96 4.281 20.629 102.502 1.00 25.15 H new ATOM 0 HD22 LEU A 96 5.786 21.089 102.324 1.00 25.15 H new ATOM 0 HD23 LEU A 96 5.341 20.328 103.640 1.00 25.15 H new ATOM 1541 N ARG A 97 5.007 22.771 107.301 1.00 22.44 N ANISOU 1541 N ARG A 97 2694 2954 2880 -607 -59 -384 N ATOM 1542 CA ARG A 97 4.012 22.326 108.269 1.00 22.56 C ANISOU 1542 CA ARG A 97 2732 3077 2764 -531 -174 -388 C ATOM 1543 C ARG A 97 3.372 23.508 108.969 1.00 20.88 C ANISOU 1543 C ARG A 97 2580 2835 2517 -499 -219 -435 C ATOM 1544 O ARG A 97 2.152 23.537 109.153 1.00 23.37 O ANISOU 1544 O ARG A 97 2951 3194 2734 -430 -223 -404 O ATOM 1545 CB ARG A 97 4.624 21.386 109.306 1.00 23.59 C ANISOU 1545 CB ARG A 97 2785 3281 2896 -505 -273 -432 C ATOM 1546 CG ARG A 97 5.040 20.054 108.724 1.00 24.97 C ANISOU 1546 CG ARG A 97 2917 3489 3080 -505 -233 -380 C ATOM 1547 CD ARG A 97 5.246 18.998 109.782 1.00 31.78 C ANISOU 1547 CD ARG A 97 3771 4421 3884 -438 -336 -394 C ATOM 1548 NE ARG A 97 6.138 19.454 110.832 1.00 41.63 N ANISOU 1548 NE ARG A 97 4968 5657 5192 -409 -481 -501 N ATOM 1549 CZ ARG A 97 7.449 19.250 110.845 1.00 50.93 C ANISOU 1549 CZ ARG A 97 6004 6808 6538 -417 -554 -572 C ATOM 1550 NH1 ARG A 97 8.042 18.586 109.860 1.00 45.76 N ANISOU 1550 NH1 ARG A 97 5255 6139 5995 -449 -444 -532 N ATOM 1551 NH2 ARG A 97 8.164 19.706 111.857 1.00 46.01 N ANISOU 1551 NH2 ARG A 97 5335 6165 5981 -378 -749 -696 N ATOM 0 H ARG A 97 5.806 22.482 107.434 1.00 22.44 H new ATOM 0 HA ARG A 97 3.330 21.841 107.777 1.00 22.56 H new ATOM 0 HB2 ARG A 97 5.397 21.814 109.707 1.00 23.59 H new ATOM 0 HB3 ARG A 97 3.982 21.236 110.018 1.00 23.59 H new ATOM 0 HG2 ARG A 97 4.363 19.753 108.098 1.00 24.97 H new ATOM 0 HG3 ARG A 97 5.861 20.167 108.220 1.00 24.97 H new ATOM 0 HD2 ARG A 97 4.390 18.755 110.168 1.00 31.78 H new ATOM 0 HD3 ARG A 97 5.610 18.197 109.373 1.00 31.78 H new ATOM 0 HE ARG A 97 5.793 19.886 111.491 1.00 41.63 H new ATOM 0 HH11 ARG A 97 7.576 18.283 109.204 1.00 45.76 H new ATOM 0 HH12 ARG A 97 8.892 18.459 109.878 1.00 45.76 H new ATOM 0 HH21 ARG A 97 7.779 20.130 112.499 1.00 46.01 H new ATOM 0 HH22 ARG A 97 9.014 19.579 111.875 1.00 46.01 H new ATOM 1565 N GLN A 98 4.175 24.502 109.347 1.00 22.09 N ANISOU 1565 N GLN A 98 2713 2901 2781 -548 -250 -520 N ATOM 1566 CA GLN A 98 3.607 25.656 110.025 1.00 24.56 C ANISOU 1566 CA GLN A 98 3115 3163 3053 -506 -296 -578 C ATOM 1567 C GLN A 98 2.727 26.475 109.084 1.00 22.82 C ANISOU 1567 C GLN A 98 3003 2869 2799 -483 -202 -510 C ATOM 1568 O GLN A 98 1.658 26.953 109.488 1.00 24.15 O ANISOU 1568 O GLN A 98 3243 3053 2879 -390 -222 -514 O ATOM 1569 CB GLN A 98 4.698 26.523 110.620 1.00 25.30 C ANISOU 1569 CB GLN A 98 3164 3149 3299 -574 -382 -708 C ATOM 1570 CG GLN A 98 4.089 27.671 111.376 1.00 28.51 C ANISOU 1570 CG GLN A 98 3702 3492 3639 -515 -441 -781 C ATOM 1571 CD GLN A 98 5.090 28.475 112.151 1.00 27.59 C ANISOU 1571 CD GLN A 98 3558 3258 3665 -572 -588 -945 C ATOM 1572 OE1 GLN A 98 6.276 28.561 111.794 1.00 27.92 O ANISOU 1572 OE1 GLN A 98 3444 3214 3949 -699 -598 -998 O ATOM 1573 NE2 GLN A 98 4.627 29.079 113.255 1.00 28.15 N ANISOU 1573 NE2 GLN A 98 3777 3311 3609 -472 -704 -1042 N ATOM 0 H GLN A 98 5.026 24.526 109.224 1.00 22.09 H new ATOM 0 HA GLN A 98 3.048 25.327 110.746 1.00 24.56 H new ATOM 0 HB2 GLN A 98 5.254 25.994 111.213 1.00 25.30 H new ATOM 0 HB3 GLN A 98 5.274 26.859 109.916 1.00 25.30 H new ATOM 0 HG2 GLN A 98 3.631 28.254 110.751 1.00 28.51 H new ATOM 0 HG3 GLN A 98 3.418 27.327 111.987 1.00 28.51 H new ATOM 0 HE21 GLN A 98 3.799 28.999 113.474 1.00 28.15 H new ATOM 0 HE22 GLN A 98 5.158 29.546 113.744 1.00 28.15 H new ATOM 1582 N TRP A 99 3.145 26.638 107.822 1.00 22.87 N ANISOU 1582 N TRP A 99 3041 2783 2866 -542 -90 -446 N ATOM 1583 CA TRP A 99 2.291 27.339 106.869 1.00 24.40 C ANISOU 1583 CA TRP A 99 3395 2893 2983 -479 -33 -375 C ATOM 1584 C TRP A 99 0.933 26.654 106.743 1.00 21.41 C ANISOU 1584 C TRP A 99 3022 2634 2480 -364 -108 -331 C ATOM 1585 O TRP A 99 -0.113 27.319 106.737 1.00 23.46 O ANISOU 1585 O TRP A 99 3346 2872 2695 -264 -150 -329 O ATOM 1586 CB TRP A 99 2.982 27.439 105.507 1.00 25.64 C ANISOU 1586 CB TRP A 99 3650 2921 3171 -534 123 -297 C ATOM 1587 CG TRP A 99 2.145 28.097 104.447 1.00 24.22 C ANISOU 1587 CG TRP A 99 3705 2634 2862 -432 156 -217 C ATOM 1588 CD1 TRP A 99 1.858 29.416 104.321 1.00 27.73 C ANISOU 1588 CD1 TRP A 99 4307 2926 3302 -393 184 -212 C ATOM 1589 CD2 TRP A 99 1.488 27.437 103.353 1.00 25.79 C ANISOU 1589 CD2 TRP A 99 4038 2854 2907 -331 127 -141 C ATOM 1590 NE1 TRP A 99 1.061 29.627 103.202 1.00 31.87 N ANISOU 1590 NE1 TRP A 99 5067 3378 3666 -257 172 -127 N ATOM 1591 CE2 TRP A 99 0.816 28.421 102.609 1.00 28.07 C ANISOU 1591 CE2 TRP A 99 4570 3004 3090 -216 117 -93 C ATOM 1592 CE3 TRP A 99 1.393 26.109 102.951 1.00 26.09 C ANISOU 1592 CE3 TRP A 99 4030 2999 2883 -317 84 -122 C ATOM 1593 CZ2 TRP A 99 0.071 28.113 101.453 1.00 27.27 C ANISOU 1593 CZ2 TRP A 99 4677 2872 2813 -72 33 -36 C ATOM 1594 CZ3 TRP A 99 0.641 25.799 101.794 1.00 26.21 C ANISOU 1594 CZ3 TRP A 99 4243 2979 2736 -194 9 -72 C ATOM 1595 CH2 TRP A 99 -0.009 26.799 101.083 1.00 25.37 C ANISOU 1595 CH2 TRP A 99 4380 2741 2520 -67 -33 -36 C ATOM 0 H TRP A 99 3.896 26.358 107.510 1.00 22.87 H new ATOM 0 HA TRP A 99 2.138 28.237 107.201 1.00 24.40 H new ATOM 0 HB2 TRP A 99 3.808 27.936 105.609 1.00 25.64 H new ATOM 0 HB3 TRP A 99 3.222 26.547 105.210 1.00 25.64 H new ATOM 0 HD1 TRP A 99 2.152 30.083 104.899 1.00 27.73 H new ATOM 0 HE1 TRP A 99 0.771 30.389 102.929 1.00 31.87 H new ATOM 0 HE3 TRP A 99 1.816 25.437 103.434 1.00 26.09 H new ATOM 0 HZ2 TRP A 99 -0.351 28.779 100.960 1.00 27.27 H new ATOM 0 HZ3 TRP A 99 0.581 24.917 101.507 1.00 26.21 H new ATOM 0 HH2 TRP A 99 -0.512 26.569 100.335 1.00 25.37 H new ATOM 1606 N LEU A 100 0.925 25.318 106.653 1.00 21.36 N ANISOU 1606 N LEU A 100 2928 2738 2450 -376 -128 -305 N ATOM 1607 CA LEU A 100 -0.329 24.588 106.531 1.00 23.44 C ANISOU 1607 CA LEU A 100 3155 3090 2662 -298 -198 -278 C ATOM 1608 C LEU A 100 -1.192 24.790 107.775 1.00 24.73 C ANISOU 1608 C LEU A 100 3239 3322 2835 -239 -221 -320 C ATOM 1609 O LEU A 100 -2.407 24.995 107.679 1.00 23.48 O ANISOU 1609 O LEU A 100 3051 3175 2693 -151 -253 -317 O ATOM 1610 CB LEU A 100 -0.027 23.104 106.307 1.00 23.52 C ANISOU 1610 CB LEU A 100 3096 3174 2665 -343 -201 -251 C ATOM 1611 CG LEU A 100 0.635 22.720 104.979 1.00 22.16 C ANISOU 1611 CG LEU A 100 3030 2934 2457 -367 -156 -207 C ATOM 1612 CD1 LEU A 100 1.150 21.297 105.063 1.00 25.57 C ANISOU 1612 CD1 LEU A 100 3384 3433 2899 -411 -147 -200 C ATOM 1613 CD2 LEU A 100 -0.381 22.841 103.869 1.00 23.72 C ANISOU 1613 CD2 LEU A 100 3357 3080 2576 -274 -242 -182 C ATOM 0 H LEU A 100 1.630 24.826 106.661 1.00 21.36 H new ATOM 0 HA LEU A 100 -0.828 24.927 105.771 1.00 23.44 H new ATOM 0 HB2 LEU A 100 0.547 22.801 107.028 1.00 23.52 H new ATOM 0 HB3 LEU A 100 -0.860 22.612 106.382 1.00 23.52 H new ATOM 0 HG LEU A 100 1.381 23.313 104.797 1.00 22.16 H new ATOM 0 HD11 LEU A 100 1.569 21.054 104.223 1.00 25.57 H new ATOM 0 HD12 LEU A 100 1.801 21.230 105.779 1.00 25.57 H new ATOM 0 HD13 LEU A 100 0.411 20.695 105.241 1.00 25.57 H new ATOM 0 HD21 LEU A 100 0.031 22.599 103.025 1.00 23.72 H new ATOM 0 HD22 LEU A 100 -1.127 22.246 104.046 1.00 23.72 H new ATOM 0 HD23 LEU A 100 -0.702 23.755 103.822 1.00 23.72 H new ATOM 1625 N GLU A 101 -0.574 24.771 108.950 1.00 22.70 N ANISOU 1625 N GLU A 101 2957 3098 2572 -267 -204 -367 N ATOM 1626 CA GLU A 101 -1.322 24.978 110.176 1.00 24.20 C ANISOU 1626 CA GLU A 101 3141 3331 2724 -188 -184 -403 C ATOM 1627 C GLU A 101 -1.942 26.359 110.192 1.00 24.85 C ANISOU 1627 C GLU A 101 3294 3334 2813 -107 -181 -438 C ATOM 1628 O GLU A 101 -3.099 26.527 110.588 1.00 25.66 O ANISOU 1628 O GLU A 101 3362 3464 2925 -7 -138 -439 O ATOM 1629 CB GLU A 101 -0.371 24.849 111.360 1.00 24.23 C ANISOU 1629 CB GLU A 101 3186 3348 2671 -204 -211 -464 C ATOM 1630 CG GLU A 101 0.056 23.434 111.654 1.00 25.86 C ANISOU 1630 CG GLU A 101 3346 3631 2846 -232 -215 -429 C ATOM 1631 CD GLU A 101 1.122 23.331 112.719 1.00 26.01 C ANISOU 1631 CD GLU A 101 3428 3649 2806 -218 -307 -503 C ATOM 1632 OE1 GLU A 101 1.936 24.274 112.916 1.00 27.02 O ANISOU 1632 OE1 GLU A 101 3580 3704 2982 -242 -401 -598 O ATOM 1633 OE2 GLU A 101 1.141 22.289 113.435 1.00 28.65 O ANISOU 1633 OE2 GLU A 101 3800 4037 3049 -172 -302 -475 O ATOM 0 H GLU A 101 0.269 24.641 109.056 1.00 22.70 H new ATOM 0 HA GLU A 101 -2.028 24.315 110.232 1.00 24.20 H new ATOM 0 HB2 GLU A 101 0.418 25.386 111.189 1.00 24.23 H new ATOM 0 HB3 GLU A 101 -0.799 25.218 112.148 1.00 24.23 H new ATOM 0 HG2 GLU A 101 -0.719 22.922 111.933 1.00 25.86 H new ATOM 0 HG3 GLU A 101 0.386 23.028 110.837 1.00 25.86 H new ATOM 1640 N GLU A 102 -1.169 27.360 109.772 1.00 24.19 N ANISOU 1640 N GLU A 102 3305 3135 2752 -150 -204 -467 N ATOM 1641 CA GLU A 102 -1.657 28.733 109.749 1.00 28.06 C ANISOU 1641 CA GLU A 102 3900 3515 3245 -71 -202 -499 C ATOM 1642 C GLU A 102 -2.772 28.934 108.731 1.00 32.32 C ANISOU 1642 C GLU A 102 4448 4035 3798 29 -220 -440 C ATOM 1643 O GLU A 102 -3.751 29.627 109.025 1.00 28.48 O ANISOU 1643 O GLU A 102 3973 3527 3323 158 -222 -464 O ATOM 1644 CB GLU A 102 -0.480 29.673 109.517 1.00 28.44 C ANISOU 1644 CB GLU A 102 4047 3409 3348 -168 -202 -540 C ATOM 1645 CG GLU A 102 0.435 29.678 110.741 1.00 26.03 C ANISOU 1645 CG GLU A 102 3722 3109 3059 -226 -259 -649 C ATOM 1646 CD GLU A 102 1.785 30.339 110.506 1.00 25.54 C ANISOU 1646 CD GLU A 102 3664 2896 3144 -368 -273 -709 C ATOM 1647 OE1 GLU A 102 2.203 30.357 109.314 1.00 26.65 O ANISOU 1647 OE1 GLU A 102 3800 2962 3363 -448 -176 -630 O ATOM 1648 OE2 GLU A 102 2.427 30.811 111.474 1.00 26.19 O ANISOU 1648 OE2 GLU A 102 3759 2920 3273 -397 -373 -839 O ATOM 0 H GLU A 102 -0.360 27.263 109.497 1.00 24.19 H new ATOM 0 HA GLU A 102 -2.057 28.939 110.608 1.00 28.06 H new ATOM 0 HB2 GLU A 102 0.018 29.393 108.733 1.00 28.44 H new ATOM 0 HB3 GLU A 102 -0.803 30.571 109.342 1.00 28.44 H new ATOM 0 HG2 GLU A 102 -0.016 30.136 111.468 1.00 26.03 H new ATOM 0 HG3 GLU A 102 0.580 28.763 111.028 1.00 26.03 H new ATOM 1655 N VAL A 103 -2.638 28.357 107.526 1.00 25.58 N ANISOU 1655 N VAL A 103 3602 3176 2941 -6 -250 -373 N ATOM 1656 CA VAL A 103 -3.704 28.423 106.527 1.00 27.38 C ANISOU 1656 CA VAL A 103 3855 3381 3166 115 -339 -336 C ATOM 1657 C VAL A 103 -4.997 27.829 107.065 1.00 26.72 C ANISOU 1657 C VAL A 103 3566 3415 3171 197 -378 -363 C ATOM 1658 O VAL A 103 -6.086 28.383 106.859 1.00 29.01 O ANISOU 1658 O VAL A 103 3822 3677 3524 340 -448 -383 O ATOM 1659 CB VAL A 103 -3.249 27.729 105.230 1.00 34.23 C ANISOU 1659 CB VAL A 103 4810 4221 3975 72 -373 -275 C ATOM 1660 CG1 VAL A 103 -4.424 27.471 104.302 1.00 37.43 C ANISOU 1660 CG1 VAL A 103 5223 4625 4374 209 -540 -267 C ATOM 1661 CG2 VAL A 103 -2.177 28.570 104.540 1.00 37.93 C ANISOU 1661 CG2 VAL A 103 5505 4524 4383 23 -275 -233 C ATOM 0 H VAL A 103 -1.938 27.925 107.273 1.00 25.58 H new ATOM 0 HA VAL A 103 -3.887 29.353 106.323 1.00 27.38 H new ATOM 0 HB VAL A 103 -2.868 26.867 105.458 1.00 34.23 H new ATOM 0 HG11 VAL A 103 -4.109 27.034 103.495 1.00 37.43 H new ATOM 0 HG12 VAL A 103 -5.069 26.900 104.748 1.00 37.43 H new ATOM 0 HG13 VAL A 103 -4.845 28.314 104.070 1.00 37.43 H new ATOM 0 HG21 VAL A 103 -1.894 28.128 103.724 1.00 37.93 H new ATOM 0 HG22 VAL A 103 -2.539 29.444 104.325 1.00 37.93 H new ATOM 0 HG23 VAL A 103 -1.415 28.673 105.132 1.00 37.93 H new ATOM 1671 N LEU A 104 -4.904 26.690 107.754 1.00 26.27 N ANISOU 1671 N LEU A 104 3364 3474 3146 114 -319 -362 N ATOM 1672 CA LEU A 104 -6.096 26.067 108.311 1.00 28.98 C ANISOU 1672 CA LEU A 104 3499 3899 3612 166 -289 -377 C ATOM 1673 C LEU A 104 -6.687 26.926 109.408 1.00 29.52 C ANISOU 1673 C LEU A 104 3552 3960 3703 270 -177 -418 C ATOM 1674 O LEU A 104 -7.904 27.135 109.456 1.00 31.49 O ANISOU 1674 O LEU A 104 3654 4214 4096 383 -168 -441 O ATOM 1675 CB LEU A 104 -5.755 24.682 108.848 1.00 26.78 C ANISOU 1675 CB LEU A 104 3129 3707 3337 52 -209 -349 C ATOM 1676 CG LEU A 104 -5.476 23.627 107.775 1.00 33.33 C ANISOU 1676 CG LEU A 104 3942 4545 4178 -28 -314 -319 C ATOM 1677 CD1 LEU A 104 -4.911 22.358 108.407 1.00 32.27 C ANISOU 1677 CD1 LEU A 104 3767 4471 4021 -133 -223 -288 C ATOM 1678 CD2 LEU A 104 -6.739 23.310 107.000 1.00 34.90 C ANISOU 1678 CD2 LEU A 104 3991 4733 4536 32 -444 -343 C ATOM 0 H LEU A 104 -4.169 26.270 107.906 1.00 26.27 H new ATOM 0 HA LEU A 104 -6.757 25.979 107.607 1.00 28.98 H new ATOM 0 HB2 LEU A 104 -4.977 24.754 109.422 1.00 26.78 H new ATOM 0 HB3 LEU A 104 -6.489 24.374 109.403 1.00 26.78 H new ATOM 0 HG LEU A 104 -4.818 23.985 107.159 1.00 33.33 H new ATOM 0 HD11 LEU A 104 -4.740 21.700 107.715 1.00 32.27 H new ATOM 0 HD12 LEU A 104 -4.083 22.566 108.867 1.00 32.27 H new ATOM 0 HD13 LEU A 104 -5.551 22.000 109.042 1.00 32.27 H new ATOM 0 HD21 LEU A 104 -6.545 22.641 106.325 1.00 34.90 H new ATOM 0 HD22 LEU A 104 -7.415 22.970 107.607 1.00 34.90 H new ATOM 0 HD23 LEU A 104 -7.067 24.116 106.571 1.00 34.90 H new ATOM 1690 N LEU A 105 -5.835 27.436 110.296 1.00 27.65 N ANISOU 1690 N LEU A 105 3463 3701 3343 245 -100 -443 N ATOM 1691 CA LEU A 105 -6.321 28.232 111.412 1.00 27.88 C ANISOU 1691 CA LEU A 105 3539 3707 3348 360 12 -495 C ATOM 1692 C LEU A 105 -7.147 29.402 110.906 1.00 30.96 C ANISOU 1692 C LEU A 105 3939 4012 3813 504 -39 -523 C ATOM 1693 O LEU A 105 -8.259 29.652 111.384 1.00 36.71 O ANISOU 1693 O LEU A 105 4556 4751 4640 639 54 -547 O ATOM 1694 CB LEU A 105 -5.119 28.714 112.229 1.00 29.64 C ANISOU 1694 CB LEU A 105 3964 3883 3417 312 12 -548 C ATOM 1695 CG LEU A 105 -5.417 29.374 113.576 1.00 30.85 C ANISOU 1695 CG LEU A 105 4242 4004 3474 435 120 -618 C ATOM 1696 CD1 LEU A 105 -6.212 28.464 114.464 1.00 34.25 C ANISOU 1696 CD1 LEU A 105 4596 4522 3895 498 308 -583 C ATOM 1697 CD2 LEU A 105 -4.094 29.778 114.212 1.00 37.63 C ANISOU 1697 CD2 LEU A 105 5297 4800 4202 373 25 -699 C ATOM 0 H LEU A 105 -4.982 27.333 110.268 1.00 27.65 H new ATOM 0 HA LEU A 105 -6.896 27.694 111.979 1.00 27.88 H new ATOM 0 HB2 LEU A 105 -4.538 27.954 112.387 1.00 29.64 H new ATOM 0 HB3 LEU A 105 -4.620 29.345 111.688 1.00 29.64 H new ATOM 0 HG LEU A 105 -5.963 30.165 113.444 1.00 30.85 H new ATOM 0 HD11 LEU A 105 -6.386 28.907 115.309 1.00 34.25 H new ATOM 0 HD12 LEU A 105 -7.054 28.246 114.034 1.00 34.25 H new ATOM 0 HD13 LEU A 105 -5.711 27.649 114.624 1.00 34.25 H new ATOM 0 HD21 LEU A 105 -4.262 30.199 115.069 1.00 37.63 H new ATOM 0 HD22 LEU A 105 -3.543 28.990 114.342 1.00 37.63 H new ATOM 0 HD23 LEU A 105 -3.632 30.402 113.630 1.00 37.63 H new ATOM 1709 N LYS A 106 -6.630 30.114 109.913 1.00 31.30 N ANISOU 1709 N LYS A 106 4119 3954 3818 490 -167 -513 N ATOM 1710 CA LYS A 106 -7.334 31.282 109.417 1.00 33.90 C ANISOU 1710 CA LYS A 106 4519 4175 4188 650 -231 -532 C ATOM 1711 C LYS A 106 -8.634 30.898 108.726 1.00 38.87 C ANISOU 1711 C LYS A 106 4942 4849 4978 772 -330 -523 C ATOM 1712 O LYS A 106 -9.608 31.656 108.790 1.00 40.22 O ANISOU 1712 O LYS A 106 5061 4973 5246 954 -348 -561 O ATOM 1713 CB LYS A 106 -6.434 32.054 108.459 1.00 33.24 C ANISOU 1713 CB LYS A 106 4676 3941 4014 603 -313 -501 C ATOM 1714 CG LYS A 106 -7.045 33.344 107.934 1.00 34.55 C ANISOU 1714 CG LYS A 106 4990 3952 4183 782 -380 -508 C ATOM 1715 CD LYS A 106 -6.031 34.114 107.094 1.00 46.29 C ANISOU 1715 CD LYS A 106 6762 5252 5574 713 -387 -459 C ATOM 1716 CE LYS A 106 -6.621 35.397 106.525 1.00 62.18 C ANISOU 1716 CE LYS A 106 8985 7078 7564 907 -450 -448 C ATOM 1717 NZ LYS A 106 -7.799 35.135 105.658 1.00 81.19 N ANISOU 1717 NZ LYS A 106 11324 9521 10003 1107 -629 -426 N ATOM 0 H LYS A 106 -5.885 29.940 109.520 1.00 31.30 H new ATOM 0 HA LYS A 106 -7.560 31.845 110.174 1.00 33.90 H new ATOM 0 HB2 LYS A 106 -5.601 32.263 108.911 1.00 33.24 H new ATOM 0 HB3 LYS A 106 -6.213 31.483 107.707 1.00 33.24 H new ATOM 0 HG2 LYS A 106 -7.829 33.143 107.400 1.00 34.55 H new ATOM 0 HG3 LYS A 106 -7.341 33.893 108.677 1.00 34.55 H new ATOM 0 HD2 LYS A 106 -5.257 34.328 107.638 1.00 46.29 H new ATOM 0 HD3 LYS A 106 -5.720 33.552 106.367 1.00 46.29 H new ATOM 0 HE2 LYS A 106 -6.881 35.983 107.253 1.00 62.18 H new ATOM 0 HE3 LYS A 106 -5.942 35.865 106.014 1.00 62.18 H new ATOM 0 HZ1 LYS A 106 -7.999 35.871 105.199 1.00 81.19 H new ATOM 0 HZ2 LYS A 106 -7.610 34.475 105.092 1.00 81.19 H new ATOM 0 HZ3 LYS A 106 -8.494 34.903 106.163 1.00 81.19 H new ATOM 1731 N SER A 107 -8.667 29.741 108.051 1.00 36.30 N ANISOU 1731 N SER A 107 4490 4600 4704 684 -415 -488 N ATOM 1732 CA SER A 107 -9.862 29.336 107.317 1.00 37.56 C ANISOU 1732 CA SER A 107 4440 4782 5050 790 -574 -509 C ATOM 1733 C SER A 107 -11.039 29.006 108.221 1.00 45.05 C ANISOU 1733 C SER A 107 5068 5806 6243 854 -444 -555 C ATOM 1734 O SER A 107 -12.149 28.831 107.712 1.00 47.89 O ANISOU 1734 O SER A 107 5190 6167 6838 957 -582 -601 O ATOM 1735 CB SER A 107 -9.575 28.111 106.442 1.00 41.43 C ANISOU 1735 CB SER A 107 4890 5316 5535 670 -702 -481 C ATOM 1736 OG SER A 107 -9.563 26.928 107.229 1.00 57.14 O ANISOU 1736 OG SER A 107 6683 7414 7613 530 -553 -473 O ATOM 0 H SER A 107 -8.012 29.185 108.009 1.00 36.30 H new ATOM 0 HA SER A 107 -10.102 30.101 106.772 1.00 37.56 H new ATOM 0 HB2 SER A 107 -10.249 28.037 105.748 1.00 41.43 H new ATOM 0 HB3 SER A 107 -8.720 28.218 105.997 1.00 41.43 H new ATOM 0 HG SER A 107 -9.051 27.034 107.887 1.00 57.14 H new ATOM 1742 N ASP A 108 -10.833 28.901 109.529 1.00 51.77 N ANISOU 1742 N ASP A 108 5912 6704 7055 804 -181 -550 N ATOM 1743 CA ASP A 108 -11.925 28.593 110.447 1.00 71.39 C ANISOU 1743 CA ASP A 108 8128 9235 9760 870 32 -575 C ATOM 1744 C ASP A 108 -12.768 29.826 110.792 1.00 79.94 C ANISOU 1744 C ASP A 108 9184 10253 10936 1093 89 -633 C ATOM 1745 O ASP A 108 -12.824 30.802 110.041 1.00 85.80 O ANISOU 1745 O ASP A 108 10045 10911 11644 1218 -112 -659 O ATOM 1746 CB ASP A 108 -11.360 27.951 111.711 1.00 75.46 C ANISOU 1746 CB ASP A 108 8728 9804 10141 762 306 -535 C ATOM 1747 CG ASP A 108 -10.696 26.616 111.430 1.00 63.31 C ANISOU 1747 CG ASP A 108 7172 8324 8560 567 266 -479 C ATOM 1748 OD1 ASP A 108 -10.839 26.130 110.288 1.00 52.59 O ANISOU 1748 OD1 ASP A 108 5701 6968 7311 516 51 -481 O ATOM 1749 OD2 ASP A 108 -10.039 26.055 112.341 1.00 57.88 O ANISOU 1749 OD2 ASP A 108 6611 7666 7715 488 431 -440 O ATOM 0 H ASP A 108 -10.067 29.005 109.906 1.00 51.77 H new ATOM 0 HA ASP A 108 -12.521 27.970 110.002 1.00 71.39 H new ATOM 0 HB2 ASP A 108 -10.715 28.552 112.116 1.00 75.46 H new ATOM 0 HB3 ASP A 108 -12.075 27.826 112.355 1.00 75.46 H new TER 1754 ASP A 108 HETATM 1755 C4 D0Q A 201 1.347 10.438 100.803 1.00 21.01 C HETATM 1756 C5 D0Q A 201 0.513 9.310 101.021 1.00 20.35 C HETATM 1757 C6 D0Q A 201 -0.486 9.308 101.987 1.00 20.40 C HETATM 1758 C11 D0Q A 201 4.537 11.010 100.132 1.00 21.96 C HETATM 1759 C7 D0Q A 201 -0.820 10.535 102.602 1.00 20.61 C HETATM 1760 C8 D0Q A 201 2.007 8.804 99.459 1.00 21.46 C HETATM 1761 C9 D0Q A 201 2.140 10.006 99.858 1.00 21.28 C HETATM 1762 C10 D0Q A 201 3.254 10.910 99.270 1.00 20.37 C HETATM 1763 C12 D0Q A 201 5.461 9.828 99.856 1.00 22.94 C HETATM 1764 N1 D0Q A 201 0.977 8.246 100.166 1.00 20.27 N HETATM 1765 N2 D0Q A 201 5.289 12.264 99.907 1.00 23.50 N HETATM 1766 C3 D0Q A 201 1.109 11.598 101.454 1.00 19.82 C HETATM 1767 C1 D0Q A 201 -0.317 12.974 103.052 1.00 21.78 C HETATM 1768 C2 D0Q A 201 0.071 11.643 102.395 1.00 18.10 C HETATM 1769 O1 D0Q A 201 6.501 9.936 99.134 1.00 24.24 O HETATM 1770 O2 D0Q A 201 5.171 8.734 100.429 1.00 26.13 O HETATM 1783 S SO4 A 202 -3.258 5.314 88.026 1.00 29.93 S HETATM 1784 O1 SO4 A 202 -4.515 6.001 88.035 1.00 24.00 O HETATM 1785 O2 SO4 A 202 -2.904 4.987 86.621 1.00 44.58 O HETATM 1786 O3 SO4 A 202 -3.311 4.104 88.848 1.00 38.56 O HETATM 1787 O4 SO4 A 202 -2.171 6.215 88.500 1.00 30.10 O HETATM 1788 S SO4 A 203 -13.135 12.928 87.027 1.00 77.48 S HETATM 1789 O1 SO4 A 203 -13.376 14.366 87.147 1.00 91.37 O HETATM 1790 O2 SO4 A 203 -12.978 12.590 85.614 1.00 78.75 O HETATM 1791 O3 SO4 A 203 -14.268 12.193 87.590 1.00 96.94 O HETATM 1792 O4 SO4 A 203 -11.911 12.582 87.748 1.00 63.72 O HETATM 1793 S SO4 A 204 14.930 15.075 78.189 1.00121.03 S HETATM 1794 O1 SO4 A 204 15.700 16.301 78.012 1.00123.50 O HETATM 1795 O2 SO4 A 204 14.606 14.505 76.886 1.00135.49 O HETATM 1796 O3 SO4 A 204 15.718 14.114 78.955 1.00121.88 O HETATM 1797 O4 SO4 A 204 13.701 15.389 78.906 1.00109.55 O HETATM 1798 S SO4 A 205 -0.709 5.127 99.843 1.00 71.41 S HETATM 1799 O1 SO4 A 205 0.701 4.884 100.120 1.00101.02 O HETATM 1800 O2 SO4 A 205 -0.965 4.909 98.419 1.00 83.44 O HETATM 1801 O3 SO4 A 205 -1.508 4.204 100.647 1.00 47.28 O HETATM 1802 O4 SO4 A 205 -1.047 6.500 100.185 1.00 65.01 O HETATM 1803 C4 D0Q A 206 17.395 -2.312 86.305 1.00 30.75 C HETATM 1804 C5 D0Q A 206 18.248 -2.493 87.404 1.00 31.03 C HETATM 1805 C6 D0Q A 206 19.608 -2.649 87.268 1.00 30.80 C HETATM 1806 C11 D0Q A 206 14.307 -3.294 85.569 1.00 62.29 C HETATM 1807 C7 D0Q A 206 20.169 -2.726 85.971 1.00 35.21 C HETATM 1808 C8 D0Q A 206 16.143 -2.274 88.114 1.00 32.25 C HETATM 1809 C9 D0Q A 206 16.243 -2.221 86.859 1.00 35.05 C HETATM 1810 C10 D0Q A 206 14.951 -1.992 86.056 1.00 41.14 C HETATM 1811 C12 D0Q A 206 14.919 -3.705 84.236 1.00 73.19 C HETATM 1812 N1 D0Q A 206 17.388 -2.457 88.588 1.00 30.00 N HETATM 1813 N2 D0Q A 206 14.522 -4.364 86.528 1.00 63.20 N HETATM 1814 C3 D0Q A 206 17.927 -2.297 85.061 1.00 32.57 C HETATM 1815 C1 D0Q A 206 19.956 -2.081 83.571 1.00 45.55 C HETATM 1816 C2 D0Q A 206 19.304 -2.387 84.921 1.00 34.34 C HETATM 1817 O1 D0Q A 206 14.948 -2.892 83.272 1.00 77.95 O HETATM 1818 O2 D0Q A 206 15.394 -4.866 84.115 1.00 74.87 O HETATM 1831 C4 D0Q A 207 -0.328 8.897 91.431 0.44 23.17 C HETATM 1832 C5 D0Q A 207 -0.522 10.124 92.073 0.44 29.48 C HETATM 1833 C6 D0Q A 207 -0.096 11.299 91.484 0.44 29.16 C HETATM 1834 C11 D0Q A 207 -1.196 5.841 93.201 0.44 42.80 C HETATM 1835 C7 D0Q A 207 0.355 11.262 90.141 0.44 27.98 C HETATM 1836 C8 D0Q A 207 -1.346 8.501 93.345 0.44 28.38 C HETATM 1837 C9 D0Q A 207 -0.842 8.100 92.263 0.44 30.02 C HETATM 1838 C10 D0Q A 207 -0.838 6.616 91.939 0.44 29.56 C HETATM 1839 C12 D0Q A 207 -2.718 5.817 93.355 0.44 45.62 C HETATM 1840 N1 D0Q A 207 -1.199 9.841 93.344 0.44 31.79 N HETATM 1841 N2 D0Q A 207 -0.665 4.495 93.082 0.44 50.94 N HETATM 1842 C3 D0Q A 207 0.280 8.822 90.221 0.44 23.37 C HETATM 1843 C1 D0Q A 207 1.456 9.948 88.290 0.44 29.38 C HETATM 1844 C2 D0Q A 207 0.659 9.994 89.598 0.44 28.72 C HETATM 1845 O1 D0Q A 207 -3.442 5.847 92.325 0.44 46.82 O1- HETATM 1846 O2 D0Q A 207 -3.241 5.797 94.502 0.44 43.94 O HETATM 1847 C4 D0Q A 208 -10.628 1.585 94.831 1.00122.80 C HETATM 1848 C5 D0Q A 208 -10.502 2.832 94.203 1.00117.06 C HETATM 1849 C6 D0Q A 208 -10.914 3.988 94.859 1.00104.50 C HETATM 1850 C11 D0Q A 208 -11.463 -1.328 93.928 1.00101.13 C HETATM 1851 C7 D0Q A 208 -11.509 3.887 96.145 1.00100.65 C HETATM 1852 C8 D0Q A 208 -9.736 1.244 92.838 1.00122.58 C HETATM 1853 C9 D0Q A 208 -10.159 0.808 93.943 1.00123.02 C HETATM 1854 C10 D0Q A 208 -10.103 -0.696 94.222 1.00116.98 C HETATM 1855 C12 D0Q A 208 -11.571 -1.575 92.423 1.00 91.85 C HETATM 1856 N1 D0Q A 208 -9.910 2.578 92.883 1.00120.52 N HETATM 1857 N2 D0Q A 208 -11.597 -2.583 94.647 1.00 90.14 N1+ HETATM 1858 C3 D0Q A 208 -11.145 1.486 96.076 1.00120.37 C HETATM 1859 C1 D0Q A 208 -11.020 2.641 98.293 1.00113.31 C HETATM 1860 C2 D0Q A 208 -11.364 2.642 96.805 1.00109.83 C HETATM 1861 O1 D0Q A 208 -10.565 -1.981 91.777 1.00 90.88 O HETATM 1862 O2 D0Q A 208 -12.663 -1.365 91.829 1.00 71.51 O1- HETATM 1863 O HOH A 301 10.729 10.363 80.663 1.00 39.65 O HETATM 1864 O HOH A 302 -2.396 7.713 98.932 1.00 28.24 O HETATM 1865 O HOH A 303 -11.981 17.766 111.909 1.00 62.37 O HETATM 1866 O HOH A 304 -15.107 31.604 110.790 1.00 65.41 O HETATM 1867 O HOH A 305 0.681 5.298 96.526 1.00 46.64 O HETATM 1868 O HOH A 306 2.052 31.444 107.020 1.00 33.57 O HETATM 1869 O HOH A 307 17.272 7.393 90.106 1.00 38.32 O HETATM 1870 O HOH A 308 1.960 3.324 106.365 1.00 32.25 O HETATM 1871 O HOH A 309 -9.141 22.711 102.293 1.00 52.62 O HETATM 1872 O HOH A 310 -6.034 13.865 114.043 1.00 42.32 O HETATM 1873 O HOH A 311 7.556 7.530 98.838 1.00 32.00 O HETATM 1874 O HOH A 312 -0.317 8.409 113.125 1.00 52.76 O HETATM 1875 O HOH A 313 11.479 11.627 91.277 1.00 44.94 O HETATM 1876 O HOH A 314 -13.496 -3.855 92.314 1.00 50.75 O HETATM 1877 O HOH A 315 10.606 11.711 84.389 1.00 32.77 O HETATM 1878 O HOH A 316 20.153 -0.388 90.132 1.00 24.50 O HETATM 1879 O HOH A 317 -11.864 15.138 89.261 1.00 50.99 O HETATM 1880 O HOH A 318 -8.762 16.376 113.025 1.00 35.11 O HETATM 1881 O HOH A 319 -8.908 7.638 98.057 1.00 45.42 O HETATM 1882 O HOH A 320 6.165 28.951 107.091 1.00 35.57 O HETATM 1883 O HOH A 321 13.979 21.598 84.198 1.00 42.88 O HETATM 1884 O HOH A 322 -4.569 3.984 84.638 1.00 25.63 O HETATM 1885 O HOH A 323 -5.028 3.355 90.899 1.00 41.64 O HETATM 1886 O HOH A 324 -8.168 18.687 79.984 1.00 28.09 O HETATM 1887 O HOH A 325 -6.340 3.758 101.789 1.00 44.94 O HETATM 1888 O HOH A 326 -4.996 30.572 89.657 1.00 41.88 O HETATM 1889 O HOH A 327 21.048 -0.630 80.402 1.00 43.00 O HETATM 1890 O HOH A 328 -8.718 19.226 87.190 1.00 31.88 O HETATM 1891 O HOH A 329 7.152 14.798 102.872 1.00 29.05 O HETATM 1892 O HOH A 330 -16.378 7.604 113.055 1.00 55.94 O HETATM 1893 O HOH A 331 24.251 7.652 86.463 1.00 28.98 O HETATM 1894 O HOH A 332 7.468 12.254 101.790 1.00 26.45 O HETATM 1895 O HOH A 333 -6.798 6.545 94.202 1.00 39.63 O HETATM 1896 O HOH A 334 6.802 9.637 103.246 1.00 40.98 O HETATM 1897 O HOH A 335 -8.481 12.692 83.224 1.00 28.94 O HETATM 1898 O HOH A 336 -8.785 26.196 85.491 1.00 30.33 O HETATM 1899 O HOH A 337 -9.517 27.143 90.801 1.00 40.90 O HETATM 1900 O HOH A 338 -7.989 4.742 93.493 1.00 58.22 O HETATM 1901 O HOH A 339 8.008 24.302 81.543 1.00 43.04 O HETATM 1902 O HOH A 340 -10.656 27.580 87.512 1.00 47.32 O HETATM 1903 O HOH A 341 -12.826 19.978 85.369 1.00 53.62 O HETATM 1904 O HOH A 342 17.787 21.342 91.045 1.00 64.03 O HETATM 1905 O HOH A 343 -15.999 13.784 89.546 1.00 51.24 O HETATM 1906 O HOH A 344 11.722 17.205 108.753 1.00 65.78 O HETATM 1907 O HOH A 345 -4.752 -0.133 106.520 1.00 41.64 O HETATM 1908 O HOH A 346 0.514 2.255 97.588 1.00 61.18 O HETATM 1909 O HOH A 347 4.421 31.686 78.422 1.00 52.39 O HETATM 1910 O HOH A 348 -7.032 -0.266 107.892 1.00 54.55 O HETATM 1911 O HOH A 349 11.236 19.342 110.919 1.00 51.53 O HETATM 1912 O HOH A 350 -10.697 19.519 81.154 1.00 33.28 O HETATM 1913 O HOH A 351 10.770 25.169 82.384 1.00 56.34 O HETATM 1914 O HOH A 352 11.796 14.120 90.218 1.00 38.07 O HETATM 1915 O HOH A 353 13.280 20.418 74.799 1.00 54.39 O HETATM 1916 O HOH A 354 12.548 23.881 84.079 1.00 58.80 O HETATM 1917 O HOH A 355 6.512 26.427 80.907 1.00 50.39 O HETATM 1918 O HOH A 356 -18.790 7.424 106.580 1.00 56.64 O HETATM 1919 O HOH A 357 -5.783 8.206 117.396 1.00 55.79 O HETATM 1920 O HOH A 358 6.421 34.055 88.485 1.00 55.67 O HETATM 1921 O HOH A 359 0.898 2.306 102.681 1.00 51.83 O HETATM 1922 O HOH A 360 2.794 31.904 90.799 1.00 53.45 O HETATM 1923 O HOH A 361 19.046 14.635 82.042 1.00 50.67 O HETATM 1924 O HOH A 362 13.188 20.722 108.560 1.00 45.20 O HETATM 1925 O HOH A 363 -12.474 27.804 86.038 1.00 59.15 O HETATM 1926 O HOH A 364 -8.901 16.185 79.617 1.00 35.71 O HETATM 1927 O HOH A 365 19.574 15.651 89.834 1.00 54.55 O HETATM 1928 O HOH A 366 -11.784 25.477 84.060 1.00 54.55 O CONECT 1755 1756 1761 1766 CONECT 1756 1755 1757 1764 CONECT 1757 1756 1759 1772 CONECT 1758 1762 1763 1765 1773 CONECT 1759 1757 1768 1774 CONECT 1760 1761 1764 1775 CONECT 1761 1755 1760 1762 CONECT 1762 1758 1761 1776 1777 CONECT 1763 1758 1769 1770 CONECT 1764 1756 1760 CONECT 1765 1758 1771 1778 CONECT 1766 1755 1768 1779 CONECT 1767 1768 1780 1781 1782 CONECT 1768 1759 1766 1767 CONECT 1769 1763 CONECT 1770 1763 CONECT 1771 1765 CONECT 1772 1757 CONECT 1773 1758 CONECT 1774 1759 CONECT 1775 1760 CONECT 1776 1762 CONECT 1777 1762 CONECT 1778 1765 CONECT 1779 1766 CONECT 1780 1767 CONECT 1781 1767 CONECT 1782 1767 CONECT 1783 1784 1785 1786 1787 CONECT 1784 1783 CONECT 1785 1783 CONECT 1786 1783 CONECT 1787 1783 CONECT 1788 1789 1790 1791 1792 CONECT 1789 1788 CONECT 1790 1788 CONECT 1791 1788 CONECT 1792 1788 CONECT 1793 1794 1795 1796 1797 CONECT 1794 1793 CONECT 1795 1793 CONECT 1796 1793 CONECT 1797 1793 CONECT 1798 1799 1800 1801 1802 CONECT 1799 1798 CONECT 1800 1798 CONECT 1801 1798 CONECT 1802 1798 CONECT 1803 1804 1809 1814 CONECT 1804 1803 1805 1812 CONECT 1805 1804 1807 1820 CONECT 1806 1810 1811 1813 1821 CONECT 1807 1805 1816 1822 CONECT 1808 1809 1812 1823 CONECT 1809 1803 1808 1810 CONECT 1810 1806 1809 1824 1825 CONECT 1811 1806 1817 1818 CONECT 1812 1804 1808 CONECT 1813 1806 1819 1826 CONECT 1814 1803 1816 1827 CONECT 1815 1816 1828 1829 1830 CONECT 1816 1807 1814 1815 CONECT 1817 1811 CONECT 1818 1811 CONECT 1819 1813 CONECT 1820 1805 CONECT 1821 1806 CONECT 1822 1807 CONECT 1823 1808 CONECT 1824 1810 CONECT 1825 1810 CONECT 1826 1813 CONECT 1827 1814 CONECT 1828 1815 CONECT 1829 1815 CONECT 1830 1815 CONECT 1831 1832 1837 1842 CONECT 1832 1831 1833 1840 CONECT 1833 1832 1835 CONECT 1834 1838 1839 1841 CONECT 1835 1833 1844 CONECT 1836 1837 1840 CONECT 1837 1831 1836 1838 CONECT 1838 1834 1837 CONECT 1839 1834 1845 1846 CONECT 1840 1832 1836 CONECT 1841 1834 CONECT 1842 1831 1844 CONECT 1843 1844 CONECT 1844 1835 1842 1843 CONECT 1845 1839 CONECT 1846 1839 CONECT 1847 1848 1853 1858 CONECT 1848 1847 1849 1856 CONECT 1849 1848 1851 CONECT 1850 1854 1855 1857 CONECT 1851 1849 1860 CONECT 1852 1853 1856 CONECT 1853 1847 1852 1854 CONECT 1854 1850 1853 CONECT 1855 1850 1861 1862 CONECT 1856 1848 1852 CONECT 1857 1850 CONECT 1858 1847 1860 CONECT 1859 1860 CONECT 1860 1851 1858 1859 CONECT 1861 1855 CONECT 1862 1855 END