Mercurial > repos > chemteam > md_converter
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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 6ad78fe2018af0202f86c56b83dbbab9f9ee1e51"
| author | chemteam |
|---|---|
| date | Thu, 11 Mar 2021 19:57:47 +0000 |
| parents | acce5039ece7 |
| children |
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HEADER STRUCTURAL PROTEIN 03-FEB-05 1YRF TITLE CHICKEN VILLIN SUBDOMAIN HP-35, N68H, PH6.7 COMPND MOL_ID: 1; COMPND 2 MOLECULE: VILLIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: VHP; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SEQUENCE CORRESPONDS TO CHICKEN VILLIN RESIDUES 792- SOURCE 4 826 KEYWDS VILLIN HEADPIECE SUBDOMAIN, STRUCTURAL PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER,D.R.DAVIES REVDAT 5 11-OCT-17 1YRF 1 REMARK REVDAT 4 24-FEB-09 1YRF 1 VERSN REVDAT 3 21-JUN-05 1YRF 1 JRNL REVDAT 2 31-MAY-05 1YRF 1 JRNL REVDAT 1 03-MAY-05 1YRF 0 JRNL AUTH T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER, JRNL AUTH 2 D.R.DAVIES JRNL TITL HIGH-RESOLUTION X-RAY CRYSTAL STRUCTURES OF THE VILLIN JRNL TITL 2 HEADPIECE SUBDOMAIN, AN ULTRAFAST FOLDING PROTEIN. JRNL REF PROC.NATL.ACAD.SCI.USA V. 102 7517 2005 JRNL REFN ISSN 0027-8424 JRNL PMID 15894611 JRNL DOI 10.1073/PNAS.0502495102 REMARK 2 REMARK 2 RESOLUTION. 1.07 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELXL-97 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.07 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.155 REMARK 3 FREE R VALUE (NO CUTOFF) : 0.161 REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 622 REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 15534 REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.150 REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.156 REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 551 REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 13866 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 289 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 9 REMARK 3 SOLVENT ATOMS : 60 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL REMARK 3 NUMBER OF RESTRAINTS : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : 0.020 REMARK 3 ANGLE DISTANCES (A) : 0.020 REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.020 REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : 0.100 REMARK 3 ZERO CHIRAL VOLUMES (A**3) : 0.100 REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: NULL REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER REMARK 3 SPECIAL CASE: NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 INDIVIDUAL ANISOTROPIC B FOR ALL NONHYDROGENS, HYDROGEN ADDED AS ' REMARK 3 RIDING HYDROGENS' SHELX: DEFS 0.02 0.1 0.02, SIMU 0.1, ISOR 0.03, REMARK 3 WGHT 0.2, SWAT. THE SIDE-CHAIN OF TRP64 REMARK 3 IS IN 2 CONFORMATIONS, THE FIRST CONFORMATION REMARK 3 PARTIALLY OVERLAP EACH OTHER ON A 2-FOLD AXIS. REMARK 4 REMARK 4 1YRF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-05. REMARK 100 THE DEPOSITION ID IS D_1000031845. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 24-OCT-04 REMARK 200 TEMPERATURE (KELVIN) : 95.0 REMARK 200 PH : 6.70 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.90 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 15545 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.070 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 19.80 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.04300 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 50.3000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.07 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.11 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.9 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.42300 REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.100 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD REMARK 200 SOFTWARE USED: SOLVE REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 40.26 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1UL 100MG/ML PEPTIDE PLUS 1UL (200MM REMARK 280 NAOAC, 2.2M AMSO4), PH 6.7, VAPOR DIFFUSION, SITTING DROP, REMARK 280 TEMPERATURE 293K, PH 6.70 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+1/3 REMARK 290 3555 -X+Y,-X,Z+2/3 REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,-Z+2/3 REMARK 290 6555 -X,-X+Y,-Z+1/3 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 18.95433 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 37.90867 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 37.90867 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 18.95433 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH A1049 LIES ON A SPECIAL POSITION. REMARK 375 HOH A1060 LIES ON A SPECIAL POSITION. 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 H TRP A 64 H3 ACT A 80 1.34 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 55 NE - CZ - NH2 ANGL. DEV. = -4.5 DEGREES REMARK 500 HIS A 68 CA - CB - CG ANGL. DEV. = -11.7 DEGREES REMARK 500 PHE A 76 CA - CB - CG ANGL. DEV. = 14.4 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 77 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 80 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1YRI RELATED DB: PDB REMARK 900 RELATED ID: 1WY3 RELATED DB: PDB REMARK 900 RELATED ID: 1WY4 RELATED DB: PDB DBREF 1YRF A 42 76 UNP P02640 VILI_CHICK 792 826 SEQADV 1YRF HIS A 68 UNP P02640 ASN 818 ENGINEERED SEQRES 1 A 35 LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR SEQRES 2 A 35 ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN SEQRES 3 A 35 HIS LEU LYS LYS GLU LYS GLY LEU PHE HET SO4 A 77 10 HET ACT A 80 21 HETNAM SO4 SULFATE ION HETNAM ACT ACETATE ION FORMUL 2 SO4 O4 S 2- FORMUL 3 ACT C2 H3 O2 1- FORMUL 4 HOH *60(H2 O) HELIX 1 1 SER A 43 GLY A 52 1 10 HELIX 2 2 THR A 54 ALA A 59 1 6 HELIX 3 3 PRO A 62 LYS A 73 1 12 SITE 1 AC1 6 LEU A 42 PHE A 47 ARG A 55 LYS A 70 SITE 2 AC1 6 PHE A 76 HOH A1059 SITE 1 AC2 10 SER A 43 GLU A 45 PRO A 62 LEU A 63 SITE 2 AC2 10 TRP A 64 LYS A 65 HOH A1001 HOH A1002 SITE 3 AC2 10 HOH A1049 HOH A1056 CRYST1 32.155 32.155 56.863 90.00 90.00 120.00 P 31 2 1 6 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.031099 0.017955 0.000000 0.00000 SCALE2 0.000000 0.035910 0.000000 0.00000 SCALE3 0.000000 0.000000 0.017586 0.00000 ATOM 1 N LEU A 42 -7.397 9.811 7.912 1.00 18.08 N ANISOU 1 N LEU A 42 1739 3554 1576 -927 -23 49 N ATOM 2 CA LEU A 42 -6.429 9.299 6.989 1.00 17.02 C ANISOU 2 CA LEU A 42 1521 3238 1708 -704 -244 459 C ATOM 3 C LEU A 42 -4.999 9.526 7.461 1.00 14.52 C ANISOU 3 C LEU A 42 1630 2164 1724 -513 -443 377 C ATOM 4 O LEU A 42 -4.812 10.441 8.271 1.00 16.43 O ANISOU 4 O LEU A 42 1544 3124 1575 -476 -234 83 O ATOM 5 CB LEU A 42 -6.594 10.066 5.641 1.00 14.42 C ANISOU 5 CB LEU A 42 1533 2331 1615 -38 -169 -43 C ATOM 6 CG LEU A 42 -7.882 9.861 4.870 1.00 16.47 C ANISOU 6 CG LEU A 42 1467 3208 1582 307 -132 -445 C ATOM 7 CD1 LEU A 42 -7.952 10.791 3.653 1.00 19.76 C ANISOU 7 CD1 LEU A 42 1696 3634 2177 693 -319 -103 C ATOM 8 CD2 LEU A 42 -7.970 8.419 4.423 1.00 21.37 C ANISOU 8 CD2 LEU A 42 2664 3364 2093 -595 -989 -465 C ATOM 9 H1 LEU A 42 -8.216 9.663 7.596 1.00 27.12 H ATOM 10 H2 LEU A 42 -7.273 10.686 8.018 1.00 27.12 H ATOM 11 H3 LEU A 42 -7.304 9.401 8.697 1.00 27.12 H ATOM 12 HA LEU A 42 -6.581 8.341 6.846 1.00 20.42 H ATOM 13 HB2 LEU A 42 -6.503 11.014 5.824 1.00 17.31 H ATOM 14 HB3 LEU A 42 -5.857 9.814 5.062 1.00 17.31 H ATOM 15 HG LEU A 42 -8.639 10.056 5.461 1.00 19.76 H ATOM 16 HD11 LEU A 42 -7.898 11.704 3.944 1.00 29.63 H ATOM 17 HD12 LEU A 42 -8.781 10.651 3.191 1.00 29.63 H ATOM 18 HD13 LEU A 42 -7.220 10.599 3.062 1.00 29.63 H ATOM 19 HD21 LEU A 42 -8.788 8.283 3.940 1.00 32.06 H ATOM 20 HD22 LEU A 42 -7.952 7.844 5.192 1.00 32.06 H ATOM 21 HD23 LEU A 42 -7.225 8.215 3.853 1.00 32.06 H ATOM 22 N SER A 43 -4.031 8.813 6.991 1.00 16.48 N ANISOU 22 N SER A 43 1830 1658 2773 -317 -939 397 N ATOM 23 CA SER A 43 -2.633 9.119 7.222 1.00 15.70 C ANISOU 23 CA SER A 43 1773 1334 2860 -99 -526 213 C ATOM 24 C SER A 43 -2.326 10.449 6.544 1.00 13.37 C ANISOU 24 C SER A 43 1300 1364 2418 92 -369 162 C ATOM 25 O SER A 43 -3.048 10.929 5.652 1.00 12.46 O ANISOU 25 O SER A 43 1395 1271 2069 201 -415 -80 O ATOM 26 CB SER A 43 -1.729 8.019 6.644 1.00 18.18 C ANISOU 26 CB SER A 43 2399 1518 2990 518 -1191 -53 C ATOM 27 OG SER A 43 -1.809 8.072 5.255 1.00 16.83 O ANISOU 27 OG SER A 43 2125 1394 2877 610 -724 -26 O ATOM 28 H SER A 43 -4.225 8.123 6.516 1.00 19.78 H ATOM 29 HA SER A 43 -2.473 9.200 8.185 1.00 18.84 H ATOM 30 HB2 SER A 43 -0.812 8.158 6.930 1.00 21.82 H ATOM 31 HB3 SER A 43 -2.019 7.149 6.961 1.00 21.82 H ATOM 32 HG SER A 43 -1.329 7.491 4.932 1.00 25.25 H ATOM 33 N ASP A 44 -1.212 11.029 6.951 1.00 15.05 N ANISOU 33 N ASP A 44 1395 1389 2935 85 -441 113 N ATOM 34 CA ASP A 44 -0.814 12.312 6.401 1.00 13.97 C ANISOU 34 CA ASP A 44 1728 1333 2248 -61 -395 -148 C ATOM 35 C ASP A 44 -0.478 12.119 4.919 1.00 13.08 C ANISOU 35 C ASP A 44 1287 1304 2379 227 -545 -231 C ATOM 36 O ASP A 44 -0.730 12.992 4.101 1.00 12.72 O ANISOU 36 O ASP A 44 1119 1552 2162 58 -184 -37 O ATOM 37 CB ASP A 44 0.294 13.000 7.193 1.00 16.52 C ANISOU 37 CB ASP A 44 2059 2009 2210 -310 -847 345 C ATOM 38 CG ASP A 44 -0.160 13.580 8.532 1.00 23.56 C ANISOU 38 CG ASP A 44 2954 3156 2841 -661 -674 -879 C ATOM 39 OD1 ASP A 44 -1.380 13.541 8.740 1.00 25.79 O ANISOU 39 OD1 ASP A 44 3282 3917 2602 -1026 24 -926 O ATOM 40 OD2 ASP A 44 0.736 14.012 9.280 1.00 30.03 O ANISOU 40 OD2 ASP A 44 3400 5500 2511 -1216 -687 -738 O ATOM 41 H ASP A 44 -0.721 10.645 7.543 1.00 18.06 H ATOM 42 HA ASP A 44 -1.600 12.896 6.442 1.00 16.77 H ATOM 43 HB2 ASP A 44 1.004 12.360 7.356 1.00 19.83 H ATOM 44 HB3 ASP A 44 0.664 13.716 6.653 1.00 19.83 H ATOM 45 N GLU A 45 0.100 10.944 4.606 1.00 14.19 N ANISOU 45 N GLU A 45 1292 1357 2744 173 -515 -394 N ATOM 46 CA GLU A 45 0.379 10.649 3.217 1.00 14.68 C ANISOU 46 CA GLU A 45 1139 1603 2835 218 -38 -285 C ATOM 47 C GLU A 45 -0.889 10.535 2.384 1.00 13.23 C ANISOU 47 C GLU A 45 1291 1393 2341 356 16 -378 C ATOM 48 O GLU A 45 -0.969 11.056 1.260 1.00 13.60 O ANISOU 48 O GLU A 45 1402 1621 2144 242 141 -317 O ATOM 49 CB AGLU A 45 1.251 9.378 3.099 0.32 17.55 C ANISOU 49 CB AGLU A 45 1518 1768 3381 561 -353 -359 C ATOM 50 CB BGLU A 45 1.176 9.315 3.162 0.68 18.64 C ANISOU 50 CB BGLU A 45 1624 1733 3725 609 -404 -391 C ATOM 51 CG AGLU A 45 2.733 9.687 3.270 0.32 22.12 C ANISOU 51 CG AGLU A 45 1515 2303 4588 862 -624 -722 C ATOM 52 CG BGLU A 45 2.481 9.337 3.885 0.68 22.98 C ANISOU 52 CG BGLU A 45 2005 2152 4573 623 -974 -198 C ATOM 53 CD AGLU A 45 3.283 10.601 2.197 0.32 24.22 C ANISOU 53 CD AGLU A 45 822 3188 5192 721 478 -856 C ATOM 54 CD BGLU A 45 2.602 9.189 5.371 0.68 24.63 C ANISOU 54 CD BGLU A 45 1880 3125 4355 -20 -859 -632 C ATOM 55 OE1AGLU A 45 3.359 10.202 1.014 0.32 26.48 O ANISOU 55 OE1AGLU A 45 1694 3178 5189 527 429 -783 O ATOM 56 OE1BGLU A 45 3.806 9.109 5.768 0.68 34.43 O ANISOU 56 OE1BGLU A 45 1677 6793 4611 -244 -703 427 O ATOM 57 OE2AGLU A 45 3.672 11.747 2.509 0.32 37.15 O ANISOU 57 OE2AGLU A 45 4226 4450 5439 -1644 2631 -1597 O ATOM 58 OE2BGLU A 45 1.631 9.146 6.155 0.68 25.44 O ANISOU 58 OE2BGLU A 45 1485 2812 5368 483 -697 1865 O ATOM 59 H GLU A 45 0.299 10.377 5.221 1.00 17.03 H ATOM 60 HA GLU A 45 0.900 11.397 2.858 1.00 17.61 H ATOM 61 HB2AGLU A 45 0.978 8.739 3.775 0.32 21.06 H ATOM 62 HB2BGLU A 45 0.626 8.611 3.538 0.68 22.37 H ATOM 63 HB3AGLU A 45 1.108 8.972 2.229 0.32 21.06 H ATOM 64 HB3BGLU A 45 1.342 9.093 2.232 0.68 22.37 H ATOM 65 HG2AGLU A 45 2.869 10.102 4.136 0.32 26.55 H ATOM 66 HG2BGLU A 45 3.024 8.635 3.493 0.68 27.57 H ATOM 67 HG3AGLU A 45 3.231 8.855 3.260 0.32 26.55 H ATOM 68 HG3BGLU A 45 2.908 10.177 3.656 0.68 27.57 H ATOM 69 N ASP A 46 -1.896 9.799 2.874 1.00 12.11 N ANISOU 69 N ASP A 46 1279 1243 2082 341 -211 -296 N ATOM 70 CA ASP A 46 -3.141 9.714 2.166 1.00 10.88 C ANISOU 70 CA ASP A 46 1305 1239 1589 298 -223 -329 C ATOM 71 C ASP A 46 -3.813 11.069 2.039 1.00 11.05 C ANISOU 71 C ASP A 46 1186 1186 1827 75 -105 -300 C ATOM 72 O ASP A 46 -4.427 11.338 1.008 1.00 11.12 O ANISOU 72 O ASP A 46 1198 1316 1710 152 -117 -235 O ATOM 73 CB ASP A 46 -4.089 8.712 2.784 1.00 13.77 C ANISOU 73 CB ASP A 46 1616 1329 2287 -18 -161 -389 C ATOM 74 CG ASP A 46 -3.756 7.247 2.650 1.00 17.09 C ANISOU 74 CG ASP A 46 1975 1462 3057 -57 -621 -183 C ATOM 75 OD1 ASP A 46 -2.756 6.956 1.954 1.00 17.71 O ANISOU 75 OD1 ASP A 46 2411 1369 2951 249 -446 -571 O ATOM 76 OD2 ASP A 46 -4.457 6.356 3.206 1.00 18.74 O ANISOU 76 OD2 ASP A 46 2465 1417 3238 129 -493 278 O ATOM 77 H ASP A 46 -1.796 9.377 3.616 1.00 14.54 H ATOM 78 HA ASP A 46 -2.939 9.403 1.258 1.00 13.06 H ATOM 79 HB2 ASP A 46 -4.160 8.914 3.730 1.00 16.52 H ATOM 80 HB3 ASP A 46 -4.966 8.853 2.395 1.00 16.52 H ATOM 81 N PHE A 47 -3.781 11.874 3.069 1.00 10.47 N ANISOU 81 N PHE A 47 1192 1109 1676 302 -163 -203 N ATOM 82 CA PHE A 47 -4.405 13.193 2.985 1.00 10.68 C ANISOU 82 CA PHE A 47 1221 1232 1606 148 -25 -292 C ATOM 83 C PHE A 47 -3.816 14.004 1.865 1.00 9.99 C ANISOU 83 C PHE A 47 1176 1089 1530 152 16 -341 C ATOM 84 O PHE A 47 -4.518 14.627 1.083 1.00 10.21 O ANISOU 84 O PHE A 47 1218 1230 1430 224 -26 -160 O ATOM 85 CB PHE A 47 -4.194 13.907 4.356 1.00 10.38 C ANISOU 85 CB PHE A 47 1316 1266 1362 160 -59 -191 C ATOM 86 CG PHE A 47 -4.893 15.269 4.429 1.00 9.06 C ANISOU 86 CG PHE A 47 1185 991 1265 104 32 -69 C ATOM 87 CD1 PHE A 47 -4.378 16.375 3.845 1.00 9.66 C ANISOU 87 CD1 PHE A 47 984 1352 1333 114 128 -24 C ATOM 88 CD2 PHE A 47 -6.105 15.353 5.092 1.00 9.96 C ANISOU 88 CD2 PHE A 47 1196 1108 1481 -21 56 16 C ATOM 89 CE1 PHE A 47 -5.007 17.581 3.856 1.00 11.14 C ANISOU 89 CE1 PHE A 47 1523 929 1782 33 191 -210 C ATOM 90 CE2 PHE A 47 -6.762 16.537 5.120 1.00 11.60 C ANISOU 90 CE2 PHE A 47 1407 1263 1737 193 355 -166 C ATOM 91 CZ PHE A 47 -6.244 17.653 4.497 1.00 11.82 C ANISOU 91 CZ PHE A 47 1459 1052 1980 199 207 -135 C ATOM 92 H PHE A 47 -3.393 11.628 3.796 1.00 12.56 H ATOM 93 HA PHE A 47 -5.366 13.082 2.827 1.00 12.82 H ATOM 94 HB2 PHE A 47 -4.534 13.339 5.064 1.00 12.45 H ATOM 95 HB3 PHE A 47 -3.244 14.031 4.505 1.00 12.45 H ATOM 96 HD1 PHE A 47 -3.556 16.308 3.416 1.00 11.59 H ATOM 97 HD2 PHE A 47 -6.464 14.606 5.512 1.00 11.96 H ATOM 98 HE1 PHE A 47 -4.627 18.328 3.453 1.00 13.37 H ATOM 99 HE2 PHE A 47 -7.575 16.599 5.568 1.00 13.92 H ATOM 100 HZ PHE A 47 -6.719 18.453 4.503 1.00 14.18 H ATOM 101 N LYS A 48 -2.443 14.021 1.810 1.00 11.01 N ANISOU 101 N LYS A 48 1071 1214 1899 144 -2 -219 N ATOM 102 CA LYS A 48 -1.810 14.768 0.755 1.00 11.52 C ANISOU 102 CA LYS A 48 1216 1187 1975 164 20 -376 C ATOM 103 C LYS A 48 -2.187 14.234 -0.636 1.00 12.18 C ANISOU 103 C LYS A 48 1159 1342 2128 26 179 -259 C ATOM 104 O LYS A 48 -2.343 15.008 -1.562 1.00 13.18 O ANISOU 104 O LYS A 48 1609 1632 1769 139 187 -307 O ATOM 105 CB LYS A 48 -0.294 14.743 0.906 1.00 16.55 C ANISOU 105 CB LYS A 48 1325 2425 2539 -177 136 -568 C ATOM 106 CG LYS A 48 0.503 15.489 -0.165 1.00 18.60 C ANISOU 106 CG LYS A 48 1658 2749 2659 -491 -47 -240 C ATOM 107 CD LYS A 48 2.005 15.460 0.014 1.00 28.97 C ANISOU 107 CD LYS A 48 1553 3467 5986 -691 572 -1112 C ATOM 108 CE LYS A 48 2.641 15.546 -1.374 1.00 42.35 C ANISOU 108 CE LYS A 48 3407 4894 7792 -1097 2707 81 C ATOM 109 NZ LYS A 48 4.124 15.435 -1.322 1.00 60.82 N ANISOU 109 NZ LYS A 48 3511 7063 12535 278 3946 1307 N ATOM 110 H LYS A 48 -1.973 13.597 2.392 1.00 13.22 H ATOM 111 HA LYS A 48 -2.109 15.699 0.816 1.00 13.83 H ATOM 112 HB2 LYS A 48 -0.069 15.122 1.771 1.00 19.86 H ATOM 113 HB3 LYS A 48 -0.004 13.818 0.911 1.00 19.86 H ATOM 114 HG2 LYS A 48 0.289 15.105 -1.030 1.00 22.32 H ATOM 115 HG3 LYS A 48 0.212 16.414 -0.176 1.00 22.32 H ATOM 116 HD2 LYS A 48 2.291 16.209 0.560 1.00 34.76 H ATOM 117 HD3 LYS A 48 2.274 14.639 0.454 1.00 34.76 H ATOM 118 HE2 LYS A 48 2.287 14.835 -1.930 1.00 50.82 H ATOM 119 HE3 LYS A 48 2.399 16.392 -1.783 1.00 50.82 H ATOM 120 HZ1 LYS A 48 4.452 15.449 -2.150 1.00 91.23 H ATOM 121 HZ2 LYS A 48 4.351 14.671 -0.926 1.00 91.23 H ATOM 122 HZ3 LYS A 48 4.457 16.119 -0.860 1.00 91.23 H ATOM 123 N ALA A 49 -2.299 12.934 -0.784 1.00 11.63 N ANISOU 123 N ALA A 49 1182 1336 1902 165 70 -489 N ATOM 124 CA ALA A 49 -2.705 12.344 -2.049 1.00 12.53 C ANISOU 124 CA ALA A 49 1367 1561 1831 235 258 -435 C ATOM 125 C ALA A 49 -4.124 12.789 -2.416 1.00 12.02 C ANISOU 125 C ALA A 49 1309 1523 1734 -98 213 -405 C ATOM 126 O ALA A 49 -4.398 13.175 -3.567 1.00 12.87 O ANISOU 126 O ALA A 49 1754 1436 1698 -39 -15 -130 O ATOM 127 CB ALA A 49 -2.644 10.832 -1.966 1.00 14.66 C ANISOU 127 CB ALA A 49 1590 1625 2353 327 1 -794 C ATOM 128 H ALA A 49 -2.128 12.420 -0.116 1.00 13.96 H ATOM 129 HA ALA A 49 -2.090 12.646 -2.749 1.00 15.03 H ATOM 130 HB1 ALA A 49 -1.751 10.560 -1.742 1.00 21.98 H ATOM 131 HB2 ALA A 49 -2.890 10.455 -2.814 1.00 21.98 H ATOM 132 HB3 ALA A 49 -3.251 10.524 -1.290 1.00 21.98 H ATOM 133 N VAL A 50 -5.037 12.699 -1.455 1.00 11.41 N ANISOU 133 N VAL A 50 1156 1375 1806 14 141 -405 N ATOM 134 CA VAL A 50 -6.464 13.034 -1.752 1.00 10.98 C ANISOU 134 CA VAL A 50 1212 1545 1415 101 -63 -341 C ATOM 135 C VAL A 50 -6.650 14.522 -2.043 1.00 11.31 C ANISOU 135 C VAL A 50 1205 1411 1682 60 -22 -314 C ATOM 136 O VAL A 50 -7.310 14.909 -3.025 1.00 13.19 O ANISOU 136 O VAL A 50 1591 1816 1603 245 -246 -317 O ATOM 137 CB VAL A 50 -7.374 12.556 -0.622 1.00 10.98 C ANISOU 137 CB VAL A 50 1188 1320 1664 -60 -67 -294 C ATOM 138 CG1 VAL A 50 -8.787 13.095 -0.797 1.00 12.38 C ANISOU 138 CG1 VAL A 50 1141 1710 1854 -6 -51 -316 C ATOM 139 CG2 VAL A 50 -7.406 11.011 -0.553 1.00 12.33 C ANISOU 139 CG2 VAL A 50 1343 1503 1841 -36 -7 -257 C ATOM 140 H VAL A 50 -4.808 12.448 -0.664 1.00 13.70 H ATOM 141 HA VAL A 50 -6.719 12.543 -2.561 1.00 13.17 H ATOM 142 HB VAL A 50 -7.017 12.895 0.225 1.00 13.18 H ATOM 143 HG11 VAL A 50 -9.339 12.786 -0.074 1.00 18.57 H ATOM 144 HG12 VAL A 50 -9.148 12.783 -1.630 1.00 18.57 H ATOM 145 HG13 VAL A 50 -8.766 14.054 -0.797 1.00 18.57 H ATOM 146 HG21 VAL A 50 -6.513 10.677 -0.441 1.00 18.50 H ATOM 147 HG22 VAL A 50 -7.779 10.662 -1.366 1.00 18.50 H ATOM 148 HG23 VAL A 50 -7.946 10.735 0.191 1.00 18.50 H ATOM 149 N PHE A 51 -6.049 15.385 -1.223 1.00 10.46 N ANISOU 149 N PHE A 51 997 1452 1526 85 69 -209 N ATOM 150 CA PHE A 51 -6.345 16.806 -1.316 1.00 11.37 C ANISOU 150 CA PHE A 51 1317 1400 1600 229 100 -253 C ATOM 151 C PHE A 51 -5.283 17.627 -2.045 1.00 12.04 C ANISOU 151 C PHE A 51 1356 1544 1674 94 43 -38 C ATOM 152 O PHE A 51 -5.519 18.825 -2.256 1.00 13.30 O ANISOU 152 O PHE A 51 1494 1848 1710 379 159 222 O ATOM 153 CB PHE A 51 -6.535 17.397 0.137 1.00 10.44 C ANISOU 153 CB PHE A 51 1416 1200 1350 313 -8 -91 C ATOM 154 CG PHE A 51 -7.796 16.781 0.760 1.00 10.73 C ANISOU 154 CG PHE A 51 1122 1584 1370 421 0 -110 C ATOM 155 CD1 PHE A 51 -9.033 17.184 0.302 1.00 11.39 C ANISOU 155 CD1 PHE A 51 1289 1350 1689 259 -58 -202 C ATOM 156 CD2 PHE A 51 -7.755 15.829 1.743 1.00 11.23 C ANISOU 156 CD2 PHE A 51 1196 1399 1670 141 85 -74 C ATOM 157 CE1 PHE A 51 -10.197 16.642 0.792 1.00 12.07 C ANISOU 157 CE1 PHE A 51 1155 1356 2073 311 -87 -247 C ATOM 158 CE2 PHE A 51 -8.921 15.248 2.276 1.00 11.64 C ANISOU 158 CE2 PHE A 51 1224 1318 1881 262 104 -150 C ATOM 159 CZ PHE A 51 -10.154 15.674 1.810 1.00 12.62 C ANISOU 159 CZ PHE A 51 1150 1584 2062 223 214 -144 C ATOM 160 H PHE A 51 -5.485 15.101 -0.639 1.00 12.55 H ATOM 161 HA PHE A 51 -7.192 16.908 -1.798 1.00 13.64 H ATOM 162 HB2 PHE A 51 -5.760 17.189 0.683 1.00 12.53 H ATOM 163 HB3 PHE A 51 -6.625 18.362 0.092 1.00 12.53 H ATOM 164 HD1 PHE A 51 -9.080 17.841 -0.355 1.00 13.67 H ATOM 165 HD2 PHE A 51 -6.928 15.557 2.070 1.00 13.47 H ATOM 166 HE1 PHE A 51 -11.017 16.916 0.448 1.00 14.48 H ATOM 167 HE2 PHE A 51 -8.864 14.590 2.930 1.00 13.97 H ATOM 168 HZ PHE A 51 -10.940 15.325 2.165 1.00 15.15 H ATOM 169 N GLY A 52 -4.160 17.020 -2.398 1.00 12.05 N ANISOU 169 N GLY A 52 1549 1541 1490 253 293 -22 N ATOM 170 CA GLY A 52 -3.152 17.734 -3.159 1.00 13.16 C ANISOU 170 CA GLY A 52 1624 1798 1576 184 258 -44 C ATOM 171 C GLY A 52 -2.336 18.749 -2.441 1.00 13.45 C ANISOU 171 C GLY A 52 1729 1631 1751 166 751 -38 C ATOM 172 O GLY A 52 -1.709 19.617 -3.072 1.00 15.73 O ANISOU 172 O GLY A 52 2172 1921 1885 -104 923 231 O ATOM 173 H GLY A 52 -4.028 16.200 -2.176 1.00 14.46 H ATOM 174 HA2 GLY A 52 -2.545 17.079 -3.539 1.00 15.79 H ATOM 175 HA3 GLY A 52 -3.595 18.177 -3.899 1.00 15.79 H ATOM 176 N MET A 53 -2.324 18.667 -1.103 1.00 11.69 N ANISOU 176 N MET A 53 1502 1297 1641 38 428 88 N ATOM 177 CA MET A 53 -1.538 19.556 -0.264 1.00 11.76 C ANISOU 177 CA MET A 53 1346 1415 1709 12 507 101 C ATOM 178 C MET A 53 -1.479 18.929 1.119 1.00 10.80 C ANISOU 178 C MET A 53 1181 1187 1735 123 431 39 C ATOM 179 O MET A 53 -2.277 18.005 1.409 1.00 11.15 O ANISOU 179 O MET A 53 1313 1267 1656 -11 305 43 O ATOM 180 CB MET A 53 -2.109 20.972 -0.233 1.00 11.87 C ANISOU 180 CB MET A 53 1486 1483 1539 122 375 106 C ATOM 181 CG MET A 53 -3.419 21.070 0.538 1.00 11.04 C ANISOU 181 CG MET A 53 1132 1344 1721 117 282 199 C ATOM 182 SD MET A 53 -4.172 22.713 0.458 1.00 13.43 S ANISOU 182 SD MET A 53 1755 1597 1749 462 508 327 S ATOM 183 CE MET A 53 -4.809 22.707 -1.193 1.00 22.18 C ANISOU 183 CE MET A 53 3005 3879 1544 1957 415 581 C ATOM 184 H MET A 53 -2.803 18.061 -0.725 1.00 14.02 H ATOM 185 HA MET A 53 -0.627 19.598 -0.625 1.00 14.12 H ATOM 186 HB2 MET A 53 -1.459 21.566 0.174 1.00 14.24 H ATOM 187 HB3 MET A 53 -2.257 21.273 -1.143 1.00 14.24 H ATOM 188 HG2 MET A 53 -4.043 20.420 0.182 1.00 13.25 H ATOM 189 HG3 MET A 53 -3.254 20.844 1.467 1.00 13.25 H ATOM 190 HE1 MET A 53 -5.244 23.544 -1.371 1.00 33.27 H ATOM 191 HE2 MET A 53 -5.442 21.991 -1.289 1.00 33.27 H ATOM 192 HE3 MET A 53 -4.088 22.581 -1.814 1.00 33.27 H ATOM 193 N THR A 54 -0.583 19.399 1.951 1.00 11.37 N ANISOU 193 N THR A 54 1064 1194 2064 -14 342 102 N ATOM 194 CA THR A 54 -0.515 18.886 3.302 1.00 11.16 C ANISOU 194 CA THR A 54 967 1224 2050 18 108 135 C ATOM 195 C THR A 54 -1.711 19.353 4.167 1.00 10.61 C ANISOU 195 C THR A 54 984 1376 1670 -71 19 170 C ATOM 196 O THR A 54 -2.378 20.346 3.858 1.00 10.26 O ANISOU 196 O THR A 54 1059 1197 1643 60 105 193 O ATOM 197 CB THR A 54 0.792 19.274 4.007 1.00 12.09 C ANISOU 197 CB THR A 54 1018 1341 2237 -55 100 206 C ATOM 198 OG1 THR A 54 0.813 20.708 4.039 1.00 12.97 O ANISOU 198 OG1 THR A 54 1185 1312 2432 -138 -70 -65 O ATOM 199 CG2 THR A 54 2.066 18.800 3.285 1.00 12.71 C ANISOU 199 CG2 THR A 54 1036 1477 2315 141 86 245 C ATOM 200 H THR A 54 -0.036 20.011 1.694 1.00 13.65 H ATOM 201 HA THR A 54 -0.548 17.908 3.252 1.00 13.40 H ATOM 202 HB THR A 54 0.787 18.925 4.923 1.00 14.51 H ATOM 203 HG1 THR A 54 1.494 20.963 4.419 1.00 19.46 H ATOM 204 HG21 THR A 54 2.838 19.071 3.787 1.00 19.06 H ATOM 205 HG22 THR A 54 2.101 19.191 2.409 1.00 19.06 H ATOM 206 HG23 THR A 54 2.053 17.843 3.208 1.00 19.06 H ATOM 207 N ARG A 55 -1.894 18.683 5.279 1.00 12.21 N ANISOU 207 N ARG A 55 1125 1464 2052 75 171 430 N ATOM 208 CA ARG A 55 -2.838 19.161 6.294 1.00 12.16 C ANISOU 208 CA ARG A 55 1029 1902 1690 51 35 338 C ATOM 209 C ARG A 55 -2.564 20.589 6.726 1.00 13.13 C ANISOU 209 C ARG A 55 1384 1652 1954 128 -134 371 C ATOM 210 O ARG A 55 -3.492 21.364 6.897 1.00 13.08 O ANISOU 210 O ARG A 55 1478 1965 1526 281 140 359 O ATOM 211 CB ARG A 55 -2.783 18.306 7.535 1.00 14.52 C ANISOU 211 CB ARG A 55 1645 1971 1899 119 18 623 C ATOM 212 CG ARG A 55 -3.222 16.899 7.414 1.00 15.30 C ANISOU 212 CG ARG A 55 1641 1802 2368 268 212 -95 C ATOM 213 CD ARG A 55 -3.404 16.378 8.873 1.00 23.96 C ANISOU 213 CD ARG A 55 3099 2824 3180 -841 -1322 1593 C ATOM 214 NE ARG A 55 -3.607 14.954 8.600 1.00 19.70 N ANISOU 214 NE ARG A 55 1829 3095 2562 -378 -343 1251 N ATOM 215 CZ ARG A 55 -4.843 14.466 8.471 1.00 15.14 C ANISOU 215 CZ ARG A 55 1734 2531 1486 -395 224 717 C ATOM 216 NH1 ARG A 55 -5.934 15.224 8.609 1.00 16.45 N ANISOU 216 NH1 ARG A 55 1916 2931 1403 -298 140 492 N ATOM 217 NH2 ARG A 55 -4.926 13.186 8.190 1.00 19.85 N ANISOU 217 NH2 ARG A 55 2931 2544 2066 -294 370 658 N ATOM 218 H ARG A 55 -1.455 17.957 5.415 1.00 14.66 H ATOM 219 HA ARG A 55 -3.744 19.115 5.924 1.00 14.60 H ATOM 220 HB2 ARG A 55 -1.869 18.306 7.858 1.00 17.42 H ATOM 221 HB3 ARG A 55 -3.328 18.731 8.216 1.00 17.42 H ATOM 222 HG2 ARG A 55 -4.059 16.844 6.927 1.00 18.35 H ATOM 223 HG3 ARG A 55 -2.555 16.373 6.946 1.00 18.35 H ATOM 224 HD2 ARG A 55 -2.614 16.533 9.414 1.00 28.75 H ATOM 225 HD3 ARG A 55 -4.176 16.776 9.305 1.00 28.75 H ATOM 226 HE ARG A 55 -2.929 14.431 8.523 1.00 23.64 H ATOM 227 HH11 ARG A 55 -6.714 14.876 8.514 1.00 19.74 H ATOM 228 HH12 ARG A 55 -5.855 16.060 8.793 1.00 19.74 H ATOM 229 HH21 ARG A 55 -5.696 12.816 8.091 1.00 23.82 H ATOM 230 HH22 ARG A 55 -4.210 12.717 8.106 1.00 23.82 H ATOM 231 N SER A 56 -1.281 20.890 6.924 1.00 14.12 N ANISOU 231 N SER A 56 1280 2027 2058 19 -187 305 N ATOM 232 CA SER A 56 -0.951 22.229 7.342 1.00 15.49 C ANISOU 232 CA SER A 56 1477 2173 2236 -77 -474 145 C ATOM 233 C SER A 56 -1.420 23.252 6.311 1.00 13.79 C ANISOU 233 C SER A 56 1211 1811 2216 -27 197 14 C ATOM 234 O SER A 56 -1.889 24.324 6.667 1.00 14.90 O ANISOU 234 O SER A 56 1715 2086 1860 127 -182 -301 O ATOM 235 CB ASER A 56 0.571 22.309 7.531 0.50 17.74 C ANISOU 235 CB ASER A 56 1648 2419 2673 -334 -456 455 C ATOM 236 CB BSER A 56 0.557 22.369 7.583 0.50 18.13 C ANISOU 236 CB BSER A 56 1752 2435 2703 -378 -607 457 C ATOM 237 OG ASER A 56 0.810 23.598 8.048 0.50 21.38 O ANISOU 237 OG ASER A 56 1784 2251 4087 -349 -1152 524 O ATOM 238 OG BSER A 56 1.327 22.445 6.402 0.50 23.31 O ANISOU 238 OG BSER A 56 1776 3456 3623 -511 24 840 O ATOM 239 H SER A 56 -0.666 20.301 6.805 1.00 16.95 H ATOM 240 HA SER A 56 -1.390 22.414 8.198 1.00 18.59 H ATOM 241 HB2ASER A 56 0.876 21.629 8.151 0.50 21.29 H ATOM 242 HB2BSER A 56 0.716 23.168 8.110 0.50 21.76 H ATOM 243 HB3ASER A 56 1.029 22.189 6.685 0.50 21.29 H ATOM 244 HB3BSER A 56 0.861 21.609 8.104 0.50 21.76 H ATOM 245 HG ASER A 56 0.568 24.161 7.503 0.50 32.07 H ATOM 246 HG BSER A 56 1.212 21.767 5.957 0.50 34.96 H ATOM 247 N ALA A 57 -1.183 22.971 5.033 1.00 12.87 N ANISOU 247 N ALA A 57 1140 1549 2202 -102 120 -73 N ATOM 248 CA ALA A 57 -1.605 23.886 3.988 1.00 12.33 C ANISOU 248 CA ALA A 57 1161 1248 2276 -213 371 24 C ATOM 249 C ALA A 57 -3.105 24.061 3.975 1.00 10.61 C ANISOU 249 C ALA A 57 1191 1223 1618 -76 288 99 C ATOM 250 O ALA A 57 -3.673 25.164 3.848 1.00 10.92 O ANISOU 250 O ALA A 57 1465 1227 1457 -54 265 -12 O ATOM 251 CB ALA A 57 -1.084 23.336 2.652 1.00 14.05 C ANISOU 251 CB ALA A 57 1523 1350 2467 37 1033 93 C ATOM 252 H ALA A 57 -0.776 22.242 4.825 1.00 15.45 H ATOM 253 HA ALA A 57 -1.189 24.758 4.150 1.00 14.80 H ATOM 254 HB1 ALA A 57 -0.130 23.238 2.695 1.00 21.08 H ATOM 255 HB2 ALA A 57 -1.311 23.944 1.945 1.00 21.08 H ATOM 256 HB3 ALA A 57 -1.485 22.481 2.479 1.00 21.08 H ATOM 257 N PHE A 58 -3.776 22.887 4.030 1.00 9.79 N ANISOU 257 N PHE A 58 1043 1215 1459 5 340 37 N ATOM 258 CA PHE A 58 -5.252 22.895 3.948 1.00 9.13 C ANISOU 258 CA PHE A 58 1044 1113 1313 54 84 159 C ATOM 259 C PHE A 58 -5.890 23.701 5.055 1.00 9.25 C ANISOU 259 C PHE A 58 985 1245 1284 -48 109 160 C ATOM 260 O PHE A 58 -6.925 24.356 4.880 1.00 9.85 O ANISOU 260 O PHE A 58 1071 1258 1412 30 134 67 O ATOM 261 CB PHE A 58 -5.666 21.411 3.942 1.00 10.06 C ANISOU 261 CB PHE A 58 1076 1215 1531 -5 234 122 C ATOM 262 CG PHE A 58 -7.107 21.102 3.609 1.00 9.27 C ANISOU 262 CG PHE A 58 1040 963 1518 118 -15 40 C ATOM 263 CD1 PHE A 58 -8.105 20.966 4.543 1.00 10.72 C ANISOU 263 CD1 PHE A 58 1153 1108 1813 117 148 78 C ATOM 264 CD2 PHE A 58 -7.464 20.905 2.291 1.00 11.09 C ANISOU 264 CD2 PHE A 58 1255 1272 1686 151 219 -44 C ATOM 265 CE1 PHE A 58 -9.381 20.583 4.185 1.00 10.92 C ANISOU 265 CE1 PHE A 58 1121 1007 2019 164 54 75 C ATOM 266 CE2 PHE A 58 -8.704 20.536 1.877 1.00 12.03 C ANISOU 266 CE2 PHE A 58 1452 1313 1806 184 -294 -97 C ATOM 267 CZ PHE A 58 -9.678 20.381 2.859 1.00 11.52 C ANISOU 267 CZ PHE A 58 1238 1060 2081 139 -52 -75 C ATOM 268 H PHE A 58 -3.349 22.146 4.112 1.00 11.74 H ATOM 269 HA PHE A 58 -5.511 23.290 3.090 1.00 10.96 H ATOM 270 HB2 PHE A 58 -5.104 20.944 3.304 1.00 12.07 H ATOM 271 HB3 PHE A 58 -5.475 21.042 4.819 1.00 12.07 H ATOM 272 HD1 PHE A 58 -7.916 21.136 5.438 1.00 12.87 H ATOM 273 HD2 PHE A 58 -6.811 21.034 1.641 1.00 13.31 H ATOM 274 HE1 PHE A 58 -10.034 20.463 4.836 1.00 13.10 H ATOM 275 HE2 PHE A 58 -8.894 20.393 0.978 1.00 14.44 H ATOM 276 HZ PHE A 58 -10.542 20.138 2.615 1.00 13.83 H ATOM 277 N ALA A 59 -5.244 23.656 6.240 1.00 10.04 N ANISOU 277 N ALA A 59 1149 1337 1331 0 -13 195 N ATOM 278 CA ALA A 59 -5.744 24.329 7.395 1.00 10.25 C ANISOU 278 CA ALA A 59 1247 1431 1215 -10 217 122 C ATOM 279 C ALA A 59 -5.723 25.861 7.251 1.00 11.01 C ANISOU 279 C ALA A 59 1270 1585 1328 -62 37 -16 C ATOM 280 O ALA A 59 -6.357 26.577 8.032 1.00 12.39 O ANISOU 280 O ALA A 59 1795 1582 1332 -71 201 -168 O ATOM 281 CB ALA A 59 -4.972 23.872 8.630 1.00 13.23 C ANISOU 281 CB ALA A 59 1727 1838 1461 116 3 53 C ATOM 282 H ALA A 59 -4.511 23.211 6.300 1.00 12.05 H ATOM 283 HA ALA A 59 -6.678 24.057 7.514 1.00 12.30 H ATOM 284 HB1 ALA A 59 -5.005 22.914 8.692 1.00 19.84 H ATOM 285 HB2 ALA A 59 -5.367 24.257 9.416 1.00 19.84 H ATOM 286 HB3 ALA A 59 -4.057 24.156 8.559 1.00 19.84 H ATOM 287 N ASN A 60 -4.988 26.375 6.256 1.00 10.39 N ANISOU 287 N ASN A 60 1158 1370 1421 -125 1 -64 N ATOM 288 CA ASN A 60 -4.994 27.808 5.959 1.00 10.37 C ANISOU 288 CA ASN A 60 1303 1213 1423 -46 82 -59 C ATOM 289 C ASN A 60 -6.159 28.264 5.073 1.00 10.26 C ANISOU 289 C ASN A 60 1287 1208 1404 -162 198 -65 C ATOM 290 O ASN A 60 -6.373 29.467 4.960 1.00 11.80 O ANISOU 290 O ASN A 60 1419 1175 1888 -94 -80 -110 O ATOM 291 CB ASN A 60 -3.666 28.243 5.304 1.00 12.22 C ANISOU 291 CB ASN A 60 1397 1597 1649 -360 -46 -7 C ATOM 292 CG ASN A 60 -2.454 28.172 6.214 1.00 13.56 C ANISOU 292 CG ASN A 60 1490 2031 1632 -382 -57 491 C ATOM 293 OD1 ASN A 60 -2.585 28.077 7.426 1.00 15.90 O ANISOU 293 OD1 ASN A 60 1960 2319 1763 -584 -318 34 O ATOM 294 ND2 ASN A 60 -1.230 28.311 5.673 1.00 18.68 N ANISOU 294 ND2 ASN A 60 1714 3606 1779 -654 -222 -148 N ATOM 295 H ASN A 60 -4.501 25.850 5.781 1.00 12.47 H ATOM 296 HA ASN A 60 -5.071 28.284 6.812 1.00 12.44 H ATOM 297 HB2 ASN A 60 -3.504 27.681 4.531 1.00 14.66 H ATOM 298 HB3 ASN A 60 -3.761 29.155 4.989 1.00 14.66 H ATOM 299 HD21 ASN A 60 -0.536 28.333 6.180 1.00 22.42 H ATOM 300 HD22 ASN A 60 -1.142 28.377 4.820 1.00 22.42 H ATOM 301 N LEU A 61 -6.887 27.345 4.495 1.00 9.60 N ANISOU 301 N LEU A 61 1116 1023 1510 92 99 16 N ATOM 302 CA LEU A 61 -8.007 27.710 3.663 1.00 9.74 C ANISOU 302 CA LEU A 61 1120 1127 1454 -90 74 153 C ATOM 303 C LEU A 61 -9.164 28.163 4.527 1.00 9.32 C ANISOU 303 C LEU A 61 1153 1143 1247 -84 63 8 C ATOM 304 O LEU A 61 -9.261 27.805 5.720 1.00 9.59 O ANISOU 304 O LEU A 61 1189 1218 1237 -36 45 -46 O ATOM 305 CB LEU A 61 -8.413 26.529 2.780 1.00 9.79 C ANISOU 305 CB LEU A 61 1199 1110 1411 60 104 82 C ATOM 306 CG LEU A 61 -7.357 25.989 1.846 1.00 10.35 C ANISOU 306 CG LEU A 61 1164 1396 1372 47 111 -70 C ATOM 307 CD1 LEU A 61 -7.851 24.720 1.202 1.00 12.71 C ANISOU 307 CD1 LEU A 61 1557 1379 1894 71 280 -278 C ATOM 308 CD2 LEU A 61 -6.996 27.006 0.785 1.00 12.89 C ANISOU 308 CD2 LEU A 61 1643 1696 1558 -42 420 308 C ATOM 309 H LEU A 61 -6.696 26.515 4.612 1.00 11.53 H ATOM 310 HA LEU A 61 -7.737 28.454 3.086 1.00 11.69 H ATOM 311 HB2 LEU A 61 -8.704 25.806 3.358 1.00 11.75 H ATOM 312 HB3 LEU A 61 -9.178 26.799 2.248 1.00 11.75 H ATOM 313 HG LEU A 61 -6.554 25.782 2.368 1.00 12.42 H ATOM 314 HD11 LEU A 61 -7.178 24.381 0.607 1.00 19.07 H ATOM 315 HD12 LEU A 61 -8.652 24.904 0.707 1.00 19.07 H ATOM 316 HD13 LEU A 61 -8.036 24.067 1.881 1.00 19.07 H ATOM 317 HD21 LEU A 61 -6.323 26.640 0.207 1.00 19.34 H ATOM 318 HD22 LEU A 61 -6.659 27.801 1.206 1.00 19.34 H ATOM 319 HD23 LEU A 61 -7.777 27.223 0.271 1.00 19.34 H ATOM 320 N PRO A 62 -10.115 28.916 3.990 1.00 9.74 N ANISOU 320 N PRO A 62 1322 1080 1300 19 143 29 N ATOM 321 CA PRO A 62 -11.336 29.283 4.776 1.00 10.34 C ANISOU 321 CA PRO A 62 1318 1057 1553 61 12 -51 C ATOM 322 C PRO A 62 -12.003 28.053 5.327 1.00 9.20 C ANISOU 322 C PRO A 62 1122 1027 1346 28 0 -71 C ATOM 323 O PRO A 62 -12.008 26.973 4.692 1.00 9.21 O ANISOU 323 O PRO A 62 1202 996 1302 58 66 -72 O ATOM 324 CB PRO A 62 -12.232 30.000 3.749 1.00 11.24 C ANISOU 324 CB PRO A 62 1419 1141 1710 144 -166 83 C ATOM 325 CG PRO A 62 -11.268 30.542 2.728 1.00 12.26 C ANISOU 325 CG PRO A 62 1655 1333 1669 107 -169 53 C ATOM 326 CD PRO A 62 -10.183 29.493 2.629 1.00 11.33 C ANISOU 326 CD PRO A 62 1815 1061 1430 35 77 81 C ATOM 327 HA PRO A 62 -11.099 29.895 5.504 1.00 12.41 H ATOM 328 HB2 PRO A 62 -12.855 29.379 3.340 1.00 13.49 H ATOM 329 HB3 PRO A 62 -12.732 30.718 4.168 1.00 13.49 H ATOM 330 HG2 PRO A 62 -11.707 30.666 1.872 1.00 14.71 H ATOM 331 HG3 PRO A 62 -10.901 31.392 3.018 1.00 14.71 H ATOM 332 HD2 PRO A 62 -10.415 28.815 1.976 1.00 13.60 H ATOM 333 HD3 PRO A 62 -9.335 29.894 2.380 1.00 13.60 H ATOM 334 N LEU A 63 -12.592 28.155 6.489 1.00 9.50 N ANISOU 334 N LEU A 63 1233 1016 1360 7 23 -171 N ATOM 335 CA LEU A 63 -13.206 26.991 7.099 1.00 9.47 C ANISOU 335 CA LEU A 63 1162 1123 1311 39 33 -145 C ATOM 336 C LEU A 63 -14.300 26.401 6.233 1.00 8.79 C ANISOU 336 C LEU A 63 1197 925 1217 94 5 -109 C ATOM 337 O LEU A 63 -14.426 25.176 6.137 1.00 9.47 O ANISOU 337 O LEU A 63 1129 1183 1288 63 27 -83 O ATOM 338 CB LEU A 63 -13.751 27.296 8.492 1.00 10.54 C ANISOU 338 CB LEU A 63 1224 1403 1379 -116 188 -245 C ATOM 339 CG LEU A 63 -12.724 27.848 9.475 1.00 12.34 C ANISOU 339 CG LEU A 63 1553 1831 1304 -257 87 -227 C ATOM 340 CD1 LEU A 63 -13.275 27.925 10.892 1.00 13.08 C ANISOU 340 CD1 LEU A 63 1836 1835 1300 -57 243 -254 C ATOM 341 CD2 LEU A 63 -11.427 27.034 9.480 1.00 16.11 C ANISOU 341 CD2 LEU A 63 1718 2739 1664 392 -125 -155 C ATOM 342 H LEU A 63 -12.616 28.914 6.892 1.00 11.40 H ATOM 343 HA LEU A 63 -12.509 26.308 7.199 1.00 11.36 H ATOM 344 HB2 LEU A 63 -14.473 27.938 8.406 1.00 12.65 H ATOM 345 HB3 LEU A 63 -14.126 26.482 8.862 1.00 12.65 H ATOM 346 HG LEU A 63 -12.502 28.760 9.192 1.00 14.81 H ATOM 347 HD11 LEU A 63 -12.602 28.276 11.478 1.00 19.63 H ATOM 348 HD12 LEU A 63 -13.529 27.047 11.184 1.00 19.63 H ATOM 349 HD13 LEU A 63 -14.043 28.502 10.905 1.00 19.63 H ATOM 350 HD21 LEU A 63 -11.074 26.989 8.588 1.00 24.16 H ATOM 351 HD22 LEU A 63 -11.607 26.147 9.799 1.00 24.16 H ATOM 352 HD23 LEU A 63 -10.786 27.457 10.056 1.00 24.16 H ATOM 353 N TRP A 64 -15.143 27.213 5.632 1.00 9.45 N ANISOU 353 N TRP A 64 1157 1017 1415 281 19 -170 N ATOM 354 CA TRP A 64 -16.208 26.687 4.791 1.00 10.50 C ANISOU 354 CA TRP A 64 1251 1174 1565 337 -234 -281 C ATOM 355 C TRP A 64 -15.626 25.944 3.609 1.00 10.21 C ANISOU 355 C TRP A 64 1136 1250 1493 300 -270 -203 C ATOM 356 O TRP A 64 -16.223 24.978 3.104 1.00 11.74 O ANISOU 356 O TRP A 64 1237 1384 1841 263 -192 -567 O ATOM 357 CB ATRP A 64 -17.203 27.740 4.298 0.50 10.00 C ANISOU 357 CB ATRP A 64 758 1344 1697 216 177 -292 C ATOM 358 CB BTRP A 64 -17.069 27.881 4.303 0.50 12.24 C ANISOU 358 CB BTRP A 64 1423 1068 2159 304 -501 -381 C ATOM 359 CG ATRP A 64 -16.495 28.722 3.432 0.50 10.54 C ANISOU 359 CG ATRP A 64 1228 877 1902 267 66 -52 C ATOM 360 CG BTRP A 64 -18.028 28.187 5.428 0.50 15.02 C ANISOU 360 CG BTRP A 64 1235 1675 2798 614 -420 -576 C ATOM 361 CD1ATRP A 64 -15.961 29.930 3.767 0.50 12.24 C ANISOU 361 CD1ATRP A 64 1351 1154 2145 198 -288 -85 C ATOM 362 CD1BTRP A 64 -17.804 29.051 6.459 0.50 19.11 C ANISOU 362 CD1BTRP A 64 1224 3192 2846 464 -376 -1160 C ATOM 363 CD2ATRP A 64 -16.261 28.553 2.031 0.50 10.15 C ANISOU 363 CD2ATRP A 64 903 1134 1820 286 -114 184 C ATOM 364 CD2BTRP A 64 -19.325 27.637 5.647 0.50 16.49 C ANISOU 364 CD2BTRP A 64 1252 1686 3327 648 -190 -651 C ATOM 365 NE1ATRP A 64 -15.392 30.575 2.723 0.50 13.40 N ANISOU 365 NE1ATRP A 64 1472 1382 2237 -404 -1261 843 N ATOM 366 NE1BTRP A 64 -18.873 29.082 7.298 0.50 20.84 N ANISOU 366 NE1BTRP A 64 1764 3141 3013 204 35 -1154 N ATOM 367 CE2ATRP A 64 -15.569 29.707 1.620 0.50 10.95 C ANISOU 367 CE2ATRP A 64 625 1415 2123 44 -219 509 C ATOM 368 CE2BTRP A 64 -19.833 28.219 6.824 0.50 20.54 C ANISOU 368 CE2BTRP A 64 2323 2747 2733 -406 172 -581 C ATOM 369 CE3ATRP A 64 -16.576 27.519 1.130 0.50 9.52 C ANISOU 369 CE3ATRP A 64 884 1031 1703 323 -218 281 C ATOM 370 CE3BTRP A 64 -20.111 26.717 4.955 0.50 14.93 C ANISOU 370 CE3BTRP A 64 1620 1916 2135 92 -414 259 C ATOM 371 CZ2ATRP A 64 -15.175 29.851 0.272 0.50 12.61 C ANISOU 371 CZ2ATRP A 64 798 1673 2320 393 -54 593 C ATOM 372 CZ2BTRP A 64 -21.095 27.896 7.319 0.50 21.90 C ANISOU 372 CZ2BTRP A 64 2083 2571 3666 14 508 -1130 C ATOM 373 CZ3ATRP A 64 -16.177 27.684 -0.188 0.50 11.77 C ANISOU 373 CZ3ATRP A 64 935 1857 1678 315 -182 419 C ATOM 374 CZ3BTRP A 64 -21.357 26.393 5.442 0.50 18.44 C ANISOU 374 CZ3BTRP A 64 1860 2256 2890 -15 -22 -211 C ATOM 375 CH2ATRP A 64 -15.491 28.839 -0.591 0.50 12.90 C ANISOU 375 CH2ATRP A 64 1109 1921 1870 340 -155 626 C ATOM 376 CH2BTRP A 64 -21.840 26.983 6.613 0.50 21.77 C ANISOU 376 CH2BTRP A 64 2157 2201 3914 -136 552 -904 C ATOM 377 H TRP A 64 -15.064 28.063 5.738 1.00 11.34 H ATOM 378 HA TRP A 64 -16.710 26.038 5.327 1.00 12.60 H ATOM 379 HB2ATRP A 64 -17.914 27.311 3.796 0.50 12.00 H ATOM 380 HB2BTRP A 64 -16.509 28.650 4.114 0.50 14.69 H ATOM 381 HB3ATRP A 64 -17.600 28.198 5.056 0.50 12.00 H ATOM 382 HB3BTRP A 64 -17.555 27.643 3.498 0.50 14.69 H ATOM 383 HD1ATRP A 64 -15.985 30.277 4.629 0.50 14.69 H ATOM 384 HD1BTRP A 64 -17.027 29.549 6.573 0.50 22.94 H ATOM 385 HE1ATRP A 64 -15.007 31.344 2.728 0.50 16.08 H ATOM 386 HE1BTRP A 64 -18.939 29.562 8.009 0.50 25.01 H ATOM 387 HE3ATRP A 64 -17.008 26.808 1.338 0.50 11.42 H ATOM 388 HE3BTRP A 64 -19.794 26.323 4.170 0.50 17.92 H ATOM 389 HZ2ATRP A 64 -14.704 30.687 0.053 0.50 15.13 H ATOM 390 HZ2BTRP A 64 -21.376 28.311 8.114 0.50 26.28 H ATOM 391 HZ3ATRP A 64 -16.321 27.149 -0.891 0.50 14.09 H ATOM 392 HZ3BTRP A 64 -21.922 25.805 5.041 0.50 22.13 H ATOM 393 HH2ATRP A 64 -15.193 29.066 -1.491 0.50 15.48 H ATOM 394 HH2BTRP A 64 -22.669 26.795 6.981 0.50 26.12 H ATOM 395 N LYS A 65 -14.485 26.386 3.133 1.00 9.91 N ANISOU 395 N LYS A 65 1257 1031 1478 421 -278 -192 N ATOM 396 CA LYS A 65 -13.841 25.745 1.965 1.00 10.39 C ANISOU 396 CA LYS A 65 1422 1317 1207 397 -194 -36 C ATOM 397 C LYS A 65 -13.236 24.415 2.342 1.00 9.37 C ANISOU 397 C LYS A 65 1192 1070 1300 327 -54 -219 C ATOM 398 O LYS A 65 -13.320 23.453 1.598 1.00 10.28 O ANISOU 398 O LYS A 65 1259 1231 1415 230 -144 -317 O ATOM 399 CB LYS A 65 -12.803 26.650 1.350 1.00 12.15 C ANISOU 399 CB LYS A 65 2038 1167 1409 603 41 -6 C ATOM 400 CG LYS A 65 -12.317 26.139 0.009 1.00 17.32 C ANISOU 400 CG LYS A 65 3271 1407 1904 -199 788 -204 C ATOM 401 CD LYS A 65 -11.808 27.209 -0.899 1.00 17.24 C ANISOU 401 CD LYS A 65 2257 2202 2091 -137 403 238 C ATOM 402 CE LYS A 65 -11.755 26.741 -2.342 1.00 16.79 C ANISOU 402 CE LYS A 65 1676 2818 1886 351 176 450 C ATOM 403 NZ LYS A 65 -11.214 27.823 -3.173 1.00 19.16 N ANISOU 403 NZ LYS A 65 1601 3338 2339 124 118 1032 N ATOM 404 H LYS A 65 -14.104 27.061 3.507 1.00 11.89 H ATOM 405 HA LYS A 65 -14.534 25.581 1.292 1.00 12.46 H ATOM 406 HB2 LYS A 65 -13.181 27.536 1.235 1.00 14.58 H ATOM 407 HB3 LYS A 65 -12.048 26.725 1.954 1.00 14.58 H ATOM 408 HG2 LYS A 65 -11.609 25.493 0.159 1.00 20.79 H ATOM 409 HG3 LYS A 65 -13.048 25.677 -0.432 1.00 20.79 H ATOM 410 HD2 LYS A 65 -12.385 27.985 -0.835 1.00 20.69 H ATOM 411 HD3 LYS A 65 -10.919 27.473 -0.615 1.00 20.69 H ATOM 412 HE2 LYS A 65 -11.190 25.956 -2.414 1.00 20.15 H ATOM 413 HE3 LYS A 65 -12.646 26.506 -2.646 1.00 20.15 H ATOM 414 HZ1 LYS A 65 -11.185 27.558 -4.022 1.00 28.73 H ATOM 415 HZ2 LYS A 65 -10.393 28.026 -2.897 1.00 28.73 H ATOM 416 HZ3 LYS A 65 -11.737 28.540 -3.103 1.00 28.73 H ATOM 417 N GLN A 66 -12.615 24.338 3.537 1.00 9.21 N ANISOU 417 N GLN A 66 1172 1004 1324 142 -141 -91 N ATOM 418 CA GLN A 66 -12.147 23.037 4.030 1.00 8.51 C ANISOU 418 CA GLN A 66 902 991 1340 236 -36 -89 C ATOM 419 C GLN A 66 -13.313 22.060 4.108 1.00 9.44 C ANISOU 419 C GLN A 66 930 1113 1544 73 -3 -66 C ATOM 420 O GLN A 66 -13.195 20.913 3.666 1.00 10.29 O ANISOU 420 O GLN A 66 1113 956 1840 203 -153 -254 O ATOM 421 CB GLN A 66 -11.539 23.190 5.397 1.00 8.91 C ANISOU 421 CB GLN A 66 988 905 1492 81 -13 -70 C ATOM 422 CG GLN A 66 -10.267 24.035 5.448 1.00 8.92 C ANISOU 422 CG GLN A 66 1010 1091 1288 155 -10 0 C ATOM 423 CD GLN A 66 -9.719 24.140 6.844 1.00 10.08 C ANISOU 423 CD GLN A 66 1155 1269 1407 222 -131 36 C ATOM 424 OE1 GLN A 66 -9.660 23.152 7.574 1.00 11.52 O ANISOU 424 OE1 GLN A 66 1542 1347 1490 -44 -339 69 O ATOM 425 NE2 GLN A 66 -9.276 25.342 7.220 1.00 10.66 N ANISOU 425 NE2 GLN A 66 1355 1280 1417 148 -75 -95 N ATOM 426 H GLN A 66 -12.493 25.048 4.007 1.00 11.06 H ATOM 427 HA GLN A 66 -11.471 22.684 3.415 1.00 10.21 H ATOM 428 HB2 GLN A 66 -12.199 23.590 5.985 1.00 10.69 H ATOM 429 HB3 GLN A 66 -11.336 22.307 5.744 1.00 10.69 H ATOM 430 HG2 GLN A 66 -9.597 23.639 4.870 1.00 10.70 H ATOM 431 HG3 GLN A 66 -10.462 24.925 5.113 1.00 10.70 H ATOM 432 HE21 GLN A 66 -8.932 25.449 8.001 1.00 12.80 H ATOM 433 HE22 GLN A 66 -9.335 26.010 6.681 1.00 12.80 H ATOM 434 N GLN A 67 -14.454 22.502 4.641 1.00 9.84 N ANISOU 434 N GLN A 67 1092 951 1698 72 -12 -248 N ATOM 435 CA GLN A 67 -15.624 21.639 4.734 1.00 11.02 C ANISOU 435 CA GLN A 67 1153 1201 1832 -100 22 -298 C ATOM 436 C GLN A 67 -16.060 21.194 3.342 1.00 11.50 C ANISOU 436 C GLN A 67 977 1255 2139 287 -109 -448 C ATOM 437 O GLN A 67 -16.327 20.021 3.104 1.00 13.37 O ANISOU 437 O GLN A 67 1141 1391 2547 67 18 -781 O ATOM 438 CB GLN A 67 -16.766 22.289 5.513 1.00 11.32 C ANISOU 438 CB GLN A 67 1136 1338 1829 -113 143 -240 C ATOM 439 CG GLN A 67 -17.964 21.373 5.639 1.00 12.17 C ANISOU 439 CG GLN A 67 1260 1527 1838 -129 65 -54 C ATOM 440 CD GLN A 67 -19.186 22.000 6.291 1.00 13.54 C ANISOU 440 CD GLN A 67 1319 1648 2180 -49 253 127 C ATOM 441 OE1 GLN A 67 -19.611 23.084 5.886 1.00 14.64 O ANISOU 441 OE1 GLN A 67 1524 1811 2226 193 362 -86 O ATOM 442 NE2 GLN A 67 -19.738 21.339 7.291 1.00 18.34 N ANISOU 442 NE2 GLN A 67 1961 2772 2235 495 679 522 N ATOM 443 H GLN A 67 -14.500 23.309 4.934 1.00 11.81 H ATOM 444 HA GLN A 67 -15.355 20.835 5.226 1.00 13.22 H ATOM 445 HB2 GLN A 67 -16.453 22.527 6.399 1.00 13.59 H ATOM 446 HB3 GLN A 67 -17.035 23.105 5.063 1.00 13.59 H ATOM 447 HG2 GLN A 67 -18.211 21.065 4.753 1.00 14.61 H ATOM 448 HG3 GLN A 67 -17.704 20.595 6.156 1.00 14.61 H ATOM 449 HE21 GLN A 67 -20.427 21.662 7.692 1.00 22.01 H ATOM 450 HE22 GLN A 67 -19.409 20.585 7.542 1.00 22.01 H ATOM 451 N HIS A 68 -16.173 22.129 2.419 1.00 11.54 N ANISOU 451 N HIS A 68 987 1407 1992 288 -327 -488 N ATOM 452 CA HIS A 68 -16.575 21.829 1.051 1.00 13.65 C ANISOU 452 CA HIS A 68 1560 1374 2251 724 -785 -718 C ATOM 453 C HIS A 68 -15.657 20.826 0.388 1.00 11.36 C ANISOU 453 C HIS A 68 1363 1325 1628 374 -600 -348 C ATOM 454 O HIS A 68 -16.107 19.875 -0.232 1.00 12.89 O ANISOU 454 O HIS A 68 1389 1353 2157 511 -766 -602 O ATOM 455 CB AHIS A 68 -16.497 23.122 0.219 0.50 14.97 C ANISOU 455 CB AHIS A 68 1948 1673 2067 1022 -1107 -614 C ATOM 456 CB BHIS A 68 -16.707 23.133 0.264 0.50 16.44 C ANISOU 456 CB BHIS A 68 2442 1494 2311 1067 -1071 -689 C ATOM 457 CG AHIS A 68 -16.359 23.114 -1.272 0.50 13.66 C ANISOU 457 CG AHIS A 68 1432 1562 2197 1045 -705 -415 C ATOM 458 CG BHIS A 68 -17.493 22.690 -0.942 0.50 12.54 C ANISOU 458 CG BHIS A 68 1069 1816 1880 914 -450 -211 C ATOM 459 ND1AHIS A 68 -15.365 23.469 -2.137 0.50 15.94 N ANISOU 459 ND1AHIS A 68 2235 1424 2396 563 -716 -269 N ATOM 460 ND1BHIS A 68 -17.093 23.010 -2.214 0.50 13.78 N ANISOU 460 ND1BHIS A 68 1672 1535 2030 794 47 -116 N ATOM 461 CD2AHIS A 68 -17.324 22.633 -2.112 0.50 14.48 C ANISOU 461 CD2AHIS A 68 2129 1731 1642 544 -748 77 C ATOM 462 CD2BHIS A 68 -18.570 21.920 -1.103 0.50 12.31 C ANISOU 462 CD2BHIS A 68 1563 1684 1430 630 -174 6 C ATOM 463 CE1AHIS A 68 -15.662 23.286 -3.405 0.50 14.61 C ANISOU 463 CE1AHIS A 68 2053 1287 2209 660 -525 -192 C ATOM 464 CE1BHIS A 68 -17.963 22.488 -3.057 0.50 13.08 C ANISOU 464 CE1BHIS A 68 1673 1828 1468 745 -290 222 C ATOM 465 NE2AHIS A 68 -16.880 22.778 -3.393 0.50 15.16 N ANISOU 465 NE2AHIS A 68 2518 1492 1749 260 -544 -76 N ATOM 466 NE2BHIS A 68 -18.914 21.795 -2.396 0.50 15.49 N ANISOU 466 NE2BHIS A 68 2114 2086 1687 450 -305 -219 N ATOM 467 H HIS A 68 -16.002 22.945 2.632 1.00 13.85 H ATOM 468 HA HIS A 68 -17.494 21.489 1.045 1.00 16.37 H ATOM 469 HB2AHIS A 68 -17.296 23.633 0.422 0.50 17.96 H ATOM 470 HB2BHIS A 68 -17.188 23.805 0.772 0.50 19.73 H ATOM 471 HB3AHIS A 68 -15.747 23.631 0.565 0.50 17.96 H ATOM 472 HB3BHIS A 68 -15.839 23.483 0.011 0.50 19.73 H ATOM 473 HD1AHIS A 68 -14.609 23.785 -1.875 0.50 19.12 H ATOM 474 HD1BHIS A 68 -16.397 23.469 -2.425 0.50 16.54 H ATOM 475 HD2AHIS A 68 -18.141 22.270 -1.855 0.50 17.38 H ATOM 476 HD2BHIS A 68 -19.029 21.517 -0.402 0.50 14.77 H ATOM 477 HE1AHIS A 68 -15.132 23.473 -4.146 0.50 17.53 H ATOM 478 HE1BHIS A 68 -17.926 22.585 -3.981 0.50 15.70 H ATOM 479 N LEU A 69 -14.352 21.051 0.488 1.00 10.74 N ANISOU 479 N LEU A 69 1380 1100 1599 438 -412 -356 N ATOM 480 CA LEU A 69 -13.421 20.190 -0.208 1.00 11.10 C ANISOU 480 CA LEU A 69 1497 1113 1607 479 -336 -308 C ATOM 481 C LEU A 69 -13.465 18.791 0.349 1.00 10.64 C ANISOU 481 C LEU A 69 1198 1148 1697 380 -370 -260 C ATOM 482 O LEU A 69 -13.356 17.799 -0.399 1.00 11.34 O ANISOU 482 O LEU A 69 1473 1140 1694 359 -356 -380 O ATOM 483 CB LEU A 69 -11.991 20.784 -0.171 1.00 11.79 C ANISOU 483 CB LEU A 69 1590 1336 1554 225 12 -257 C ATOM 484 CG LEU A 69 -11.766 22.081 -0.982 1.00 13.93 C ANISOU 484 CG LEU A 69 2426 1371 1495 395 72 -172 C ATOM 485 CD1 LEU A 69 -10.417 22.707 -0.635 1.00 16.40 C ANISOU 485 CD1 LEU A 69 2296 1351 2584 24 679 -89 C ATOM 486 CD2 LEU A 69 -11.919 21.875 -2.459 1.00 19.45 C ANISOU 486 CD2 LEU A 69 4112 1824 1454 440 304 7 C ATOM 487 H LEU A 69 -14.062 21.705 0.965 1.00 12.88 H ATOM 488 HA LEU A 69 -13.700 20.146 -1.146 1.00 13.32 H ATOM 489 HB2 LEU A 69 -11.760 20.962 0.754 1.00 14.15 H ATOM 490 HB3 LEU A 69 -11.375 20.111 -0.499 1.00 14.15 H ATOM 491 HG LEU A 69 -12.459 22.717 -0.707 1.00 16.71 H ATOM 492 HD11 LEU A 69 -10.351 22.819 0.316 1.00 24.60 H ATOM 493 HD12 LEU A 69 -10.341 23.563 -1.064 1.00 24.60 H ATOM 494 HD13 LEU A 69 -9.710 22.133 -0.939 1.00 24.60 H ATOM 495 HD21 LEU A 69 -12.777 21.484 -2.640 1.00 29.17 H ATOM 496 HD22 LEU A 69 -11.227 21.289 -2.773 1.00 29.17 H ATOM 497 HD23 LEU A 69 -11.851 22.720 -2.908 1.00 29.17 H ATOM 498 N LYS A 70 -13.601 18.672 1.652 1.00 10.01 N ANISOU 498 N LYS A 70 965 1097 1741 251 -367 -314 N ATOM 499 CA LYS A 70 -13.729 17.362 2.262 1.00 10.62 C ANISOU 499 CA LYS A 70 1109 1159 1765 224 -148 -232 C ATOM 500 C LYS A 70 -15.025 16.662 1.829 1.00 10.96 C ANISOU 500 C LYS A 70 1261 1123 1780 122 -189 -243 C ATOM 501 O LYS A 70 -15.037 15.495 1.424 1.00 12.56 O ANISOU 501 O LYS A 70 1325 967 2479 135 -193 -441 O ATOM 502 CB LYS A 70 -13.639 17.415 3.777 1.00 12.59 C ANISOU 502 CB LYS A 70 1975 962 1846 -168 -293 -109 C ATOM 503 CG LYS A 70 -12.235 17.727 4.232 1.00 13.98 C ANISOU 503 CG LYS A 70 1868 1529 1915 8 -230 -256 C ATOM 504 CD LYS A 70 -12.073 17.606 5.705 1.00 17.69 C ANISOU 504 CD LYS A 70 2492 2172 2057 111 -376 -365 C ATOM 505 CE LYS A 70 -10.973 16.780 6.229 1.00 26.68 C ANISOU 505 CE LYS A 70 2324 4636 3177 331 -639 927 C ATOM 506 NZ LYS A 70 -10.787 17.210 7.642 1.00 52.52 N ANISOU 506 NZ LYS A 70 8506 9051 2399 -4612 -2455 2598 N ATOM 507 H LYS A 70 -13.615 19.375 2.146 1.00 12.01 H ATOM 508 HA LYS A 70 -12.981 16.816 1.943 1.00 12.74 H ATOM 509 HB2 LYS A 70 -14.244 18.096 4.112 1.00 15.11 H ATOM 510 HB3 LYS A 70 -13.914 16.562 4.146 1.00 15.11 H ATOM 511 HG2 LYS A 70 -11.617 17.121 3.794 1.00 16.78 H ATOM 512 HG3 LYS A 70 -12.007 18.631 3.962 1.00 16.78 H ATOM 513 HD2 LYS A 70 -11.967 18.500 6.064 1.00 21.23 H ATOM 514 HD3 LYS A 70 -12.903 17.252 6.063 1.00 21.23 H ATOM 515 HE2 LYS A 70 -11.201 15.839 6.185 1.00 32.02 H ATOM 516 HE3 LYS A 70 -10.162 16.928 5.717 1.00 32.02 H ATOM 517 HZ1 LYS A 70 -10.127 16.739 8.010 1.00 78.78 H ATOM 518 HZ2 LYS A 70 -11.540 17.071 8.095 1.00 78.78 H ATOM 519 HZ3 LYS A 70 -10.582 18.075 7.664 1.00 78.78 H ATOM 520 N LYS A 71 -16.152 17.368 1.871 1.00 12.18 N ANISOU 520 N LYS A 71 1194 1163 2272 195 -105 -553 N ATOM 521 CA LYS A 71 -17.421 16.759 1.466 1.00 14.09 C ANISOU 521 CA LYS A 71 1272 1518 2565 80 -393 -760 C ATOM 522 C LYS A 71 -17.394 16.353 -0.012 1.00 13.17 C ANISOU 522 C LYS A 71 1215 1427 2359 205 -412 -585 C ATOM 523 O LYS A 71 -17.958 15.323 -0.358 1.00 14.96 O ANISOU 523 O LYS A 71 1479 1470 2733 188 -608 -664 O ATOM 524 CB LYS A 71 -18.576 17.694 1.832 1.00 16.67 C ANISOU 524 CB LYS A 71 1004 2014 3318 70 -139 -989 C ATOM 525 CG LYS A 71 -18.752 17.719 3.380 1.00 20.57 C ANISOU 525 CG LYS A 71 1847 2561 3409 223 -66 -1386 C ATOM 526 CD LYS A 71 -19.956 18.416 3.933 1.00 24.81 C ANISOU 526 CD LYS A 71 2155 2928 4345 192 511 -1444 C ATOM 527 CE LYS A 71 -20.269 18.227 5.410 1.00 26.14 C ANISOU 527 CE LYS A 71 2217 3367 4348 -105 564 -1706 C ATOM 528 NZ LYS A 71 -21.650 18.772 5.665 1.00 24.54 N ANISOU 528 NZ LYS A 71 1936 3432 3956 362 470 1306 N ATOM 529 H LYS A 71 -16.135 18.185 2.137 1.00 14.62 H ATOM 530 HA LYS A 71 -17.531 15.939 1.991 1.00 16.91 H ATOM 531 HB2 LYS A 71 -18.389 18.589 1.509 1.00 20.01 H ATOM 532 HB3 LYS A 71 -19.394 17.384 1.414 1.00 20.01 H ATOM 533 HG2 LYS A 71 -18.769 16.801 3.693 1.00 24.69 H ATOM 534 HG3 LYS A 71 -17.964 18.136 3.762 1.00 24.69 H ATOM 535 HD2 LYS A 71 -19.850 19.366 3.771 1.00 29.78 H ATOM 536 HD3 LYS A 71 -20.729 18.123 3.425 1.00 29.78 H ATOM 537 HE2 LYS A 71 -20.234 17.285 5.641 1.00 31.37 H ATOM 538 HE3 LYS A 71 -19.618 18.700 5.952 1.00 31.37 H ATOM 539 HZ1 LYS A 71 -21.853 18.674 6.526 1.00 36.81 H ATOM 540 HZ2 LYS A 71 -22.240 18.328 5.169 1.00 36.81 H ATOM 541 HZ3 LYS A 71 -21.672 19.635 5.452 1.00 36.81 H ATOM 542 N GLU A 72 -16.796 17.159 -0.860 1.00 13.47 N ANISOU 542 N GLU A 72 1455 1285 2377 427 -622 -583 N ATOM 543 CA GLU A 72 -16.701 16.806 -2.262 1.00 14.94 C ANISOU 543 CA GLU A 72 2084 1485 2106 355 -868 -515 C ATOM 544 C GLU A 72 -15.959 15.495 -2.475 1.00 13.89 C ANISOU 544 C GLU A 72 1839 1248 2190 208 -532 -510 C ATOM 545 O GLU A 72 -16.239 14.825 -3.474 1.00 17.05 O ANISOU 545 O GLU A 72 2630 1464 2385 290 -946 -652 O ATOM 546 CB GLU A 72 -16.025 17.916 -3.064 1.00 16.23 C ANISOU 546 CB GLU A 72 2047 1439 2681 139 -418 -537 C ATOM 547 CG GLU A 72 -16.872 19.144 -3.377 1.00 21.33 C ANISOU 547 CG GLU A 72 2861 1681 3562 301 -1494 -337 C ATOM 548 CD GLU A 72 -18.054 18.817 -4.263 1.00 25.01 C ANISOU 548 CD GLU A 72 3141 2525 3835 682 -1787 -1316 C ATOM 549 OE1 GLU A 72 -19.258 19.050 -3.887 1.00 29.61 O ANISOU 549 OE1 GLU A 72 2887 3908 4456 1140 -1911 -1749 O ATOM 550 OE2 GLU A 72 -17.820 18.304 -5.393 1.00 26.68 O ANISOU 550 OE2 GLU A 72 3574 3220 3344 726 -1449 -827 O ATOM 551 H GLU A 72 -16.459 17.899 -0.581 1.00 16.16 H ATOM 552 HA GLU A 72 -17.611 16.697 -2.607 1.00 17.92 H ATOM 553 HB2 GLU A 72 -15.240 18.208 -2.575 1.00 19.48 H ATOM 554 HB3 GLU A 72 -15.719 17.539 -3.904 1.00 19.48 H ATOM 555 HG2 GLU A 72 -17.193 19.528 -2.546 1.00 25.59 H ATOM 556 HG3 GLU A 72 -16.319 19.808 -3.817 1.00 25.59 H ATOM 557 N LYS A 73 -15.043 15.139 -1.589 1.00 12.94 N ANISOU 557 N LYS A 73 1785 1217 1915 255 -435 -465 N ATOM 558 CA LYS A 73 -14.244 13.928 -1.666 1.00 13.02 C ANISOU 558 CA LYS A 73 1802 1214 1931 341 -104 -559 C ATOM 559 C LYS A 73 -14.885 12.823 -0.810 1.00 13.18 C ANISOU 559 C LYS A 73 1502 1084 2423 188 -108 -591 C ATOM 560 O LYS A 73 -14.334 11.732 -0.639 1.00 13.71 O ANISOU 560 O LYS A 73 1578 1216 2415 168 -212 -546 O ATOM 561 CB LYS A 73 -12.790 14.191 -1.279 1.00 13.44 C ANISOU 561 CB LYS A 73 1739 1322 2046 0 -244 -409 C ATOM 562 CG LYS A 73 -11.929 15.017 -2.210 1.00 15.18 C ANISOU 562 CG LYS A 73 2010 1738 2018 333 130 -260 C ATOM 563 CD LYS A 73 -11.554 14.311 -3.480 1.00 18.87 C ANISOU 563 CD LYS A 73 2918 1798 2452 43 339 -523 C ATOM 564 CE LYS A 73 -10.653 15.125 -4.414 1.00 17.92 C ANISOU 564 CE LYS A 73 2511 2632 1665 710 147 -117 C ATOM 565 NZ LYS A 73 -11.353 16.257 -5.013 1.00 21.98 N ANISOU 565 NZ LYS A 73 3600 2230 2522 580 -276 -145 N ATOM 566 H LYS A 73 -14.910 15.663 -0.919 1.00 15.53 H ATOM 567 HA LYS A 73 -14.254 13.625 -2.598 1.00 15.62 H ATOM 568 HB2 LYS A 73 -12.790 14.628 -0.413 1.00 16.13 H ATOM 569 HB3 LYS A 73 -12.356 13.331 -1.163 1.00 16.13 H ATOM 570 HG2 LYS A 73 -12.406 15.831 -2.435 1.00 18.21 H ATOM 571 HG3 LYS A 73 -11.118 15.271 -1.742 1.00 18.21 H ATOM 572 HD2 LYS A 73 -11.099 13.485 -3.252 1.00 22.64 H ATOM 573 HD3 LYS A 73 -12.365 14.078 -3.957 1.00 22.64 H ATOM 574 HE2 LYS A 73 -9.889 15.452 -3.913 1.00 21.50 H ATOM 575 HE3 LYS A 73 -10.322 14.547 -5.119 1.00 21.50 H ATOM 576 HZ1 LYS A 73 -10.799 16.695 -5.555 1.00 32.97 H ATOM 577 HZ2 LYS A 73 -11.635 16.805 -4.371 1.00 32.97 H ATOM 578 HZ3 LYS A 73 -12.051 15.961 -5.479 1.00 32.97 H ATOM 579 N GLY A 74 -16.077 13.044 -0.279 1.00 14.34 N ANISOU 579 N GLY A 74 1384 1178 2887 12 -170 -629 N ATOM 580 CA GLY A 74 -16.752 12.057 0.531 1.00 15.94 C ANISOU 580 CA GLY A 74 1172 1435 3450 30 109 -587 C ATOM 581 C GLY A 74 -16.220 11.817 1.937 1.00 16.82 C ANISOU 581 C GLY A 74 1698 1408 3286 237 381 -363 C ATOM 582 O GLY A 74 -16.577 10.749 2.485 1.00 19.51 O ANISOU 582 O GLY A 74 2547 1627 3237 -208 955 -534 O ATOM 583 H GLY A 74 -16.462 13.799 -0.422 1.00 17.21 H ATOM 584 HA2 GLY A 74 -17.683 12.317 0.605 1.00 19.13 H ATOM 585 HA3 GLY A 74 -16.728 11.212 0.054 1.00 19.13 H ATOM 586 N LEU A 75 -15.494 12.793 2.472 1.00 15.06 N ANISOU 586 N LEU A 75 1692 1566 2464 21 597 -389 N ATOM 587 CA LEU A 75 -14.840 12.798 3.791 1.00 17.22 C ANISOU 587 CA LEU A 75 2589 1876 2079 158 695 107 C ATOM 588 C LEU A 75 -15.429 13.866 4.700 1.00 21.12 C ANISOU 588 C LEU A 75 3802 2201 2023 441 624 -5 C ATOM 589 O LEU A 75 -16.185 14.761 4.254 1.00 29.19 O ANISOU 589 O LEU A 75 4912 3147 3030 1847 505 -78 O ATOM 590 CB LEU A 75 -13.307 12.989 3.652 1.00 16.33 C ANISOU 590 CB LEU A 75 2552 1625 2025 -305 -234 125 C ATOM 591 CG LEU A 75 -12.603 11.879 2.875 1.00 18.34 C ANISOU 591 CG LEU A 75 1390 1882 3695 -33 -170 -17 C ATOM 592 CD1 LEU A 75 -11.302 12.226 2.169 1.00 19.26 C ANISOU 592 CD1 LEU A 75 2536 2773 2011 -297 109 -83 C ATOM 593 CD2 LEU A 75 -12.235 10.754 3.868 1.00 19.94 C ANISOU 593 CD2 LEU A 75 2472 1659 3447 -40 560 -44 C ATOM 594 H LEU A 75 -15.396 13.501 1.994 1.00 18.07 H ATOM 595 HA LEU A 75 -14.998 11.926 4.209 1.00 20.67 H ATOM 596 HB2 LEU A 75 -13.138 13.834 3.208 1.00 19.59 H ATOM 597 HB3 LEU A 75 -12.919 13.041 4.540 1.00 19.59 H ATOM 598 HG LEU A 75 -13.230 11.517 2.214 1.00 22.00 H ATOM 599 HD11 LEU A 75 -10.980 11.456 1.694 1.00 28.90 H ATOM 600 HD12 LEU A 75 -10.648 12.498 2.817 1.00 28.90 H ATOM 601 HD13 LEU A 75 -11.456 12.943 1.549 1.00 28.90 H ATOM 602 HD21 LEU A 75 -13.017 10.492 4.360 1.00 29.92 H ATOM 603 HD22 LEU A 75 -11.565 11.072 4.478 1.00 29.92 H ATOM 604 HD23 LEU A 75 -11.893 9.999 3.384 1.00 29.92 H ATOM 605 N PHE A 76 -15.104 13.794 5.989 1.00 23.71 N ANISOU 605 N PHE A 76 3139 3657 2213 815 336 -640 N ATOM 606 CA PHE A 76 -15.675 14.558 7.079 1.00 27.04 C ANISOU 606 CA PHE A 76 3559 4436 2279 349 659 -1209 C ATOM 607 C PHE A 76 -14.598 15.451 7.691 1.00 25.07 C ANISOU 607 C PHE A 76 3127 3416 2984 1248 -117 -971 C ATOM 608 O PHE A 76 -13.476 14.934 7.600 1.00 28.87 O ANISOU 608 O PHE A 76 3157 4601 3213 1160 471 -1205 O ATOM 609 CB APHE A 76 -16.178 13.661 8.210 0.68 29.30 C ANISOU 609 CB APHE A 76 3638 4568 2929 816 1343 -911 C ATOM 610 CB BPHE A 76 -16.210 13.722 8.218 0.32 30.91 C ANISOU 610 CB BPHE A 76 3656 5107 2980 543 1286 -792 C ATOM 611 CG APHE A 76 -17.354 12.794 7.799 0.68 31.85 C ANISOU 611 CG APHE A 76 3576 5439 3085 434 1149 -324 C ATOM 612 CG BPHE A 76 -17.230 12.626 8.167 0.32 28.96 C ANISOU 612 CG BPHE A 76 3336 5237 2430 617 1273 -612 C ATOM 613 CD1APHE A 76 -17.394 11.455 8.145 0.68 30.32 C ANISOU 613 CD1APHE A 76 3350 5738 2434 -175 1065 60 C ATOM 614 CD1BPHE A 76 -16.821 11.302 8.294 0.32 28.99 C ANISOU 614 CD1BPHE A 76 3459 5303 2253 385 516 243 C ATOM 615 CD2APHE A 76 -18.380 13.356 7.069 0.68 41.04 C ANISOU 615 CD2APHE A 76 5614 6177 3801 -645 -780 843 C ATOM 616 CD2BPHE A 76 -18.585 12.858 8.009 0.32 29.24 C ANISOU 616 CD2BPHE A 76 3412 5629 2069 688 1193 -300 C ATOM 617 CE1APHE A 76 -18.469 10.676 7.769 0.68 37.01 C ANISOU 617 CE1APHE A 76 4935 6240 2887 -610 -655 34 C ATOM 618 CE1BPHE A 76 -17.696 10.238 8.273 0.32 28.31 C ANISOU 618 CE1BPHE A 76 3754 5511 1492 177 -1151 1398 C ATOM 619 CE2APHE A 76 -19.460 12.579 6.673 0.68 38.95 C ANISOU 619 CE2APHE A 76 5066 6286 3446 -579 -144 487 C ATOM 620 CE2BPHE A 76 -19.479 11.803 7.999 0.32 31.57 C ANISOU 620 CE2BPHE A 76 3522 5884 2589 497 -499 4 C ATOM 621 CZ APHE A 76 -19.483 11.245 7.022 0.68 36.92 C ANISOU 621 CZ APHE A 76 4614 6053 3361 -236 -344 36 C ATOM 622 CZ BPHE A 76 -19.056 10.494 8.140 0.32 31.21 C ANISOU 622 CZ BPHE A 76 3584 5825 2451 276 -305 262 C ATOM 623 OXT PHE A 76 -14.897 16.487 8.302 1.00 32.53 O ANISOU 623 OXT PHE A 76 3505 2634 6223 305 1176 -1453 O ATOM 624 H PHE A 76 -14.488 13.231 6.197 1.00 28.46 H ATOM 625 HA PHE A 76 -16.411 15.111 6.744 1.00 32.45 H ATOM 626 HB2APHE A 76 -15.452 13.089 8.506 0.68 35.16 H ATOM 627 HB2BPHE A 76 -15.428 13.323 8.630 0.32 37.09 H ATOM 628 HB3APHE A 76 -16.442 14.216 8.960 0.68 35.16 H ATOM 629 HB3BPHE A 76 -16.555 14.360 8.862 0.32 37.09 H ATOM 630 HD1APHE A 76 -16.697 11.080 8.633 0.68 36.39 H ATOM 631 HD1BPHE A 76 -15.913 11.126 8.398 0.32 34.79 H ATOM 632 HD2APHE A 76 -18.348 14.257 6.841 0.68 49.24 H ATOM 633 HD2BPHE A 76 -18.896 13.729 7.908 0.32 35.09 H ATOM 634 HE1APHE A 76 -18.511 9.780 8.015 0.68 44.41 H ATOM 635 HE1BPHE A 76 -17.383 9.365 8.347 0.32 33.98 H ATOM 636 HE2APHE A 76 -20.156 12.952 6.182 0.68 46.74 H ATOM 637 HE2BPHE A 76 -20.387 11.978 7.895 0.32 37.88 H ATOM 638 HZ APHE A 76 -20.197 10.716 6.747 0.68 44.31 H ATOM 639 HZ BPHE A 76 -19.671 9.797 8.146 0.32 37.46 H TER 640 PHE A 76 HETATM 641 S ASO4 A 77 -9.081 13.780 7.257 0.50 25.43 S ANISOU 641 S ASO4 A 77 3170 3949 2544 -236 768 303 S HETATM 642 S BSO4 A 77 -9.776 12.835 6.874 0.50 27.31 S ANISOU 642 S BSO4 A 77 3754 4351 2271 -337 609 -894 S HETATM 643 O1 ASO4 A 77 -9.112 13.700 5.768 0.50 23.54 O ANISOU 643 O1 ASO4 A 77 3838 2873 2232 -775 560 30 O HETATM 644 O1 BSO4 A 77 -10.255 11.522 7.196 0.50 17.83 O ANISOU 644 O1 BSO4 A 77 1882 3783 1109 118 35 -739 O HETATM 645 O2 ASO4 A 77 -7.901 12.925 7.633 0.50 18.20 O ANISOU 645 O2 ASO4 A 77 2001 3259 1654 -1162 887 -835 O HETATM 646 O2 BSO4 A 77 -10.778 13.905 7.102 0.50 22.82 O ANISOU 646 O2 BSO4 A 77 4056 3557 1059 -425 571 -285 O HETATM 647 O3 ASO4 A 77 -10.525 13.790 7.474 0.50 22.93 O ANISOU 647 O3 ASO4 A 77 2974 2319 3421 -287 810 -620 O HETATM 648 O3 BSO4 A 77 -9.643 13.033 5.432 0.50 18.27 O ANISOU 648 O3 BSO4 A 77 2124 2776 2043 -836 224 -790 O HETATM 649 O4 ASO4 A 77 -8.651 15.091 7.688 0.50 19.18 O ANISOU 649 O4 ASO4 A 77 1217 4266 1805 150 -371 -208 O HETATM 650 O4 BSO4 A 77 -8.493 12.860 7.594 0.50 23.74 O ANISOU 650 O4 BSO4 A 77 4399 2403 2220 -1045 -127 505 O HETATM 651 C AACT A 80 -14.897 33.444 4.737 0.33 27.92 C ANISOU 651 C AACT A 80 2845 1206 6557 -875 -3161 1370 C HETATM 652 C BACT A 80 -14.417 31.170 6.909 0.33 6.79 C ANISOU 652 C BACT A 80 1237 9 1336 467 -143 -182 C HETATM 653 C CACT A 80 -14.541 31.029 6.875 0.33 11.39 C ANISOU 653 C CACT A 80 2231 1251 847 -286 -237 -785 C HETATM 654 O AACT A 80 -16.133 33.900 4.732 0.33 27.91 O ANISOU 654 O AACT A 80 4486 1296 4823 1218 -3311 -46 O HETATM 655 O BACT A 80 -13.190 30.815 7.378 0.33 11.99 O ANISOU 655 O BACT A 80 2215 616 1722 578 -967 -505 O HETATM 656 O CACT A 80 -14.988 32.240 6.845 0.33 19.65 O ANISOU 656 O CACT A 80 3544 1277 2645 -446 -1071 225 O HETATM 657 OXTAACT A 80 -14.133 33.893 3.875 0.33 35.31 O ANISOU 657 OXTAACT A 80 4672 2533 6213 -423 -2822 2593 O HETATM 658 OXTBACT A 80 -15.284 31.160 7.804 0.33 20.00 O ANISOU 658 OXTBACT A 80 2609 2804 2187 -335 723 -962 O HETATM 659 OXTCACT A 80 -13.343 30.791 7.070 0.33 19.82 O ANISOU 659 OXTCACT A 80 2090 2843 2597 -161 711 -681 O HETATM 660 CH3AACT A 80 -14.420 32.560 5.853 0.33 18.85 C ANISOU 660 CH3AACT A 80 1496 931 4734 5 -1333 605 C HETATM 661 CH3BACT A 80 -14.847 30.250 5.756 0.33 6.83 C ANISOU 661 CH3BACT A 80 897 450 1248 173 -221 70 C HETATM 662 CH3CACT A 80 -15.558 29.900 7.061 0.33 12.63 C ANISOU 662 CH3CACT A 80 2071 915 1811 192 53 -648 C HETATM 663 H1 AACT A 80 -15.162 32.329 6.417 0.33 28.27 H HETATM 664 H1 BACT A 80 -14.166 30.245 5.079 0.33 10.24 H HETATM 665 H1 CACT A 80 -16.439 30.228 6.866 0.33 18.94 H HETATM 666 H2 AACT A 80 -13.758 33.025 6.370 0.33 28.27 H HETATM 667 H2 BACT A 80 -15.670 30.571 5.380 0.33 10.24 H HETATM 668 H2 CACT A 80 -15.527 29.586 7.967 0.33 18.94 H HETATM 669 H3 AACT A 80 -14.036 31.760 5.486 0.33 28.27 H HETATM 670 H3 BACT A 80 -14.974 29.358 6.089 0.33 10.24 H HETATM 671 H3 CACT A 80 -15.347 29.177 6.465 0.33 18.94 H HETATM 672 O BHOH A1001 -0.554 5.878 4.297 0.67 25.60 O ANISOU 672 O BHOH A1001 3421 2666 3641 565 683 -1035 O HETATM 673 O AHOH A1002 -11.596 30.458 7.935 0.33 21.00 O ANISOU 673 O AHOH A1002 2769 2670 2540 -121 337 -366 O HETATM 674 O BHOH A1002 -15.095 33.298 1.814 0.67 21.29 O ANISOU 674 O BHOH A1002 2944 2360 2783 -87 85 -258 O HETATM 675 O HOH A1003 0.820 18.873 7.485 1.00 17.94 O ANISOU 675 O HOH A1003 1509 2574 2734 370 -267 379 O HETATM 676 O HOH A1004 -14.093 23.273 8.266 1.00 15.23 O ANISOU 676 O HOH A1004 2015 1884 1886 -11 -146 265 O HETATM 677 O HOH A1005 -9.689 18.844 -3.488 1.00 19.88 O ANISOU 677 O HOH A1005 2463 2498 2593 360 60 -236 O HETATM 678 O HOH A1006 -6.006 20.263 7.552 1.00 21.40 O ANISOU 678 O HOH A1006 2948 2606 2578 -232 -270 960 O HETATM 679 O HOH A1007 -15.078 13.466 -5.431 1.00 17.52 O ANISOU 679 O HOH A1007 2492 1727 2439 362 -343 129 O HETATM 680 O HOH A1008 -0.433 15.884 4.974 1.00 20.70 O ANISOU 680 O HOH A1008 2637 2258 2970 363 -246 515 O HETATM 681 O HOH A1009 -12.235 18.323 -2.979 1.00 15.27 O ANISOU 681 O HOH A1009 2325 1645 1831 286 104 -204 O HETATM 682 O HOH A1010 -8.253 29.235 7.923 1.00 28.08 O ANISOU 682 O HOH A1010 3955 3954 2760 -712 21 -608 O HETATM 683 O HOH A1011 -19.849 13.736 1.275 1.00 28.25 O ANISOU 683 O HOH A1011 3989 3067 3677 -63 152 -503 O HETATM 684 O HOH A1012 -0.190 18.938 -5.282 1.00 18.83 O ANISOU 684 O HOH A1012 2397 2451 2306 -291 494 -155 O HETATM 685 O HOH A1013 -0.619 7.036 0.402 1.00 24.04 O ANISOU 685 O HOH A1013 3424 3436 2276 -584 224 -762 O HETATM 686 O HOH A1014 -16.483 18.569 7.437 1.00 25.28 O ANISOU 686 O HOH A1014 3944 3175 2488 -456 -213 -109 O HETATM 687 O HOH A1015 -8.112 31.592 4.198 1.00 17.76 O ANISOU 687 O HOH A1015 2234 1897 2617 53 100 -22 O HETATM 688 O HOH A1016 -4.949 6.419 5.632 1.00 19.74 O ANISOU 688 O HOH A1016 2952 1868 2682 -160 -445 10 O HETATM 689 O HOH A1017 1.070 11.301 -0.697 1.00 18.39 O ANISOU 689 O HOH A1017 1850 2254 2882 -100 456 -768 O HETATM 690 O HOH A1018 -7.876 20.182 -1.836 1.00 15.52 O ANISOU 690 O HOH A1018 1820 1962 2116 452 -1 -117 O HETATM 691 O HOH A1019 -8.786 32.546 1.606 1.00 18.57 O ANISOU 691 O HOH A1019 2057 2121 2879 -316 438 369 O HETATM 692 O HOH A1020 -7.959 25.728 9.960 1.00 19.16 O ANISOU 692 O HOH A1020 2407 2705 2169 -277 421 -491 O HETATM 693 O HOH A1021 -2.298 12.673 11.237 1.00 25.37 O ANISOU 693 O HOH A1021 3301 3233 3106 -660 -364 284 O HETATM 694 O HOH A1022 -1.682 25.950 8.828 1.00 22.66 O ANISOU 694 O HOH A1022 3423 2665 2522 184 -194 22 O HETATM 695 O HOH A1023 -2.999 4.311 5.855 1.00 25.00 O ANISOU 695 O HOH A1023 3965 2531 3002 171 41 -327 O HETATM 696 O HOH A1024 -19.078 13.502 3.996 1.00 35.65 O ANISOU 696 O HOH A1024 4759 4522 4263 -108 127 -495 O HETATM 697 O HOH A1025 0.281 10.142 9.221 1.00 27.12 O ANISOU 697 O HOH A1025 3946 3207 3149 -215 -1451 687 O HETATM 698 O HOH A1026 -12.423 14.451 10.060 1.00 26.06 O ANISOU 698 O HOH A1026 2759 3627 3516 -62 890 -39 O HETATM 699 O HOH A1027 1.249 28.289 7.090 1.00 34.60 O ANISOU 699 O HOH A1027 3557 4740 4848 283 -990 303 O HETATM 700 O HOH A1028 -13.588 15.291 -6.223 1.00 28.31 O ANISOU 700 O HOH A1028 3479 3587 3690 43 -937 -33 O HETATM 701 O HOH A1029 -7.846 22.403 -3.431 1.00 23.18 O ANISOU 701 O HOH A1029 2823 3012 2971 132 6 921 O HETATM 702 O HOH A1030 -13.403 19.391 -5.202 1.00 33.40 O ANISOU 702 O HOH A1030 4550 4191 3947 15 -72 271 O HETATM 703 O HOH A1031 0.254 17.096 9.432 1.00 24.02 O ANISOU 703 O HOH A1031 3025 2684 3418 -123 -536 461 O HETATM 704 O HOH A1032 1.040 12.761 -3.154 1.00 29.88 O ANISOU 704 O HOH A1032 3386 3844 4124 394 752 157 O HETATM 705 O HOH A1033 3.426 19.846 7.600 1.00 30.34 O ANISOU 705 O HOH A1033 3547 4139 3841 -183 -173 667 O HETATM 706 O HOH A1034 -14.763 20.659 8.326 1.00 23.70 O ANISOU 706 O HOH A1034 3167 2417 3422 469 -638 377 O HETATM 707 O HOH A1035 0.571 21.251 -6.829 1.00 25.38 O ANISOU 707 O HOH A1035 3235 3445 2962 128 833 -360 O HETATM 708 O HOH A1036 -0.527 14.954 -3.540 1.00 32.20 O ANISOU 708 O HOH A1036 3968 4025 4239 364 838 -487 O HETATM 709 O HOH A1037 -7.614 17.047 -4.661 1.00 24.44 O ANISOU 709 O HOH A1037 3693 2945 2649 -54 -649 872 O HETATM 710 O HOH A1038 -8.990 24.644 -3.148 1.00 26.65 O ANISOU 710 O HOH A1038 3284 3307 3533 173 932 -4 O HETATM 711 O HOH A1039 -21.418 24.474 7.455 1.00 35.05 O ANISOU 711 O HOH A1039 4324 4503 4490 215 -299 -83 O HETATM 712 O HOH A1040 -18.174 9.209 3.862 1.00 42.98 O ANISOU 712 O HOH A1040 5347 5429 5556 -4 64 193 O HETATM 713 O HOH A1041 -9.694 32.209 6.294 1.00 31.61 O ANISOU 713 O HOH A1041 3908 4080 4024 3 1345 -732 O HETATM 714 O HOH A1042 -11.100 20.706 7.995 1.00 26.89 O ANISOU 714 O HOH A1042 4823 2803 2593 -359 -798 520 O HETATM 715 O HOH A1043 -5.902 5.758 7.691 1.00 30.51 O ANISOU 715 O HOH A1043 4562 3158 3873 -40 160 667 O HETATM 716 O HOH A1044 -16.029 19.580 -6.124 1.00 52.02 O ANISOU 716 O HOH A1044 6675 6434 6655 28 -306 90 O HETATM 717 O HOH A1045 -19.869 18.204 -1.495 1.00 27.06 O ANISOU 717 O HOH A1045 3337 3041 3905 528 -635 -187 O HETATM 718 O HOH A1046 -5.494 21.039 -4.590 1.00 31.63 O ANISOU 718 O HOH A1046 4463 3858 3697 -439 941 -137 O HETATM 719 O HOH A1047 -20.195 13.314 -2.708 1.00 57.70 O ANISOU 719 O HOH A1047 7033 7313 7575 254 60 22 O HETATM 720 O HOH A1048 -9.445 20.708 -5.549 1.00 35.33 O ANISOU 720 O HOH A1048 4853 4471 4098 84 40 4 O HETATM 721 O HOH A1049 -16.751 29.013 9.477 0.50 36.87 O ANISOU 721 O HOH A1049 4726 4797 4484 -61 306 177 O HETATM 722 O HOH A1050 -1.376 29.655 9.483 1.00 45.50 O ANISOU 722 O HOH A1050 6077 5824 5389 -250 -426 -20 O HETATM 723 O HOH A1051 -21.245 18.272 8.364 1.00 36.21 O ANISOU 723 O HOH A1051 4423 4527 4809 -142 -489 743 O HETATM 724 O HOH A1052 -18.840 16.736 -6.797 1.00 33.47 O ANISOU 724 O HOH A1052 3970 4272 4473 105 -941 135 O HETATM 725 O HOH A1053 -11.018 34.254 1.994 1.00 31.47 O ANISOU 725 O HOH A1053 3679 3661 4617 534 -509 912 O HETATM 726 O HOH A1054 -11.454 25.194 -5.155 1.00 45.64 O ANISOU 726 O HOH A1054 5771 5709 5860 -183 -290 89 O HETATM 727 O HOH A1055 -18.538 14.850 -4.264 1.00 43.27 O ANISOU 727 O HOH A1055 5026 5467 5948 406 -273 241 O HETATM 728 O HOH A1056 -14.137 34.778 8.213 1.00 43.04 O ANISOU 728 O HOH A1056 5010 5550 5794 -37 -415 -153 O HETATM 729 O HOH A1057 -5.495 31.337 6.878 1.00 33.39 O ANISOU 729 O HOH A1057 4755 3450 4483 13 64 -794 O HETATM 730 O HOH A1058 -8.694 30.139 9.984 1.00 39.11 O ANISOU 730 O HOH A1058 5749 4866 4244 -435 383 -267 O HETATM 731 O HOH A1059 -1.857 22.585 -6.796 1.00 31.37 O ANISOU 731 O HOH A1059 3530 4123 4264 364 738 -69 O HETATM 732 O HOH A1060 -13.004 33.171 0.000 0.50 43.97 O ANISOU 732 O HOH A1060 5472 5539 5694 58 -638 368 O CONECT 641 643 645 647 649 CONECT 642 644 646 648 650 CONECT 643 641 CONECT 644 642 CONECT 645 641 CONECT 646 642 CONECT 647 641 CONECT 648 642 CONECT 649 641 CONECT 650 642 CONECT 651 654 657 660 CONECT 652 655 658 661 CONECT 653 656 659 662 CONECT 654 651 CONECT 655 652 CONECT 656 653 CONECT 657 651 CONECT 658 652 CONECT 659 653 CONECT 660 651 663 666 669 CONECT 661 652 664 667 670 CONECT 662 653 665 668 671 CONECT 663 660 CONECT 664 661 CONECT 665 662 CONECT 666 660 CONECT 667 661 CONECT 668 662 CONECT 669 660 CONECT 670 661 CONECT 671 662 MASTER 243 0 2 3 0 0 5 6 358 1 31 3 END