USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 514 hydrogens (0 hets) HEADER TRANSFERASE 06-OCT-97 1AWX TITLE SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, MINIMIZED TITLE 2 AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: BRUTON'S TYROSINE KINASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: SH3 DOMAIN; COMPND 5 SYNONYM: ATK, AGMX1, BPK; COMPND 6 EC: 2.7.1.112; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 TISSUE: BLOOD; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PGEX-4T-3 KEYWDS TYROSINE KINASE, X-LINKED AGAMMAGLOBULINEMIA, XLA, BTK, SH3 KEYWDS 2 DOMAIN, TRANSFERASE EXPDTA SOLUTION NMR AUTHOR H.HANSSON,P.T.MATTSSON,P.ALLARD,P.HAAPANIEMI,M.VIHINEN, AUTHOR 2 C.I.E.SMITH,T.HARD REVDAT 3 24-FEB-09 1AWX 1 VERSN REVDAT 2 01-APR-03 1AWX 1 JRNL REVDAT 1 08-APR-98 1AWX 0 JRNL AUTH H.HANSSON,P.T.MATTSSON,P.ALLARD,P.HAAPANIEMI, JRNL AUTH 2 M.VIHINEN,C.I.SMITH,T.HARD JRNL TITL SOLUTION STRUCTURE OF THE SH3 DOMAIN FROM BRUTON'S JRNL TITL 2 TYROSINE KINASE. JRNL REF BIOCHEMISTRY V. 37 2912 1998 JRNL REFN ISSN 0006-2960 JRNL PMID 9485443 JRNL DOI 10.1021/BI972409F REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS DETERMINED USING REMARK 3 756 DISTANCE RESTRAINTS, 52 DIHEDRAL ANGLE RESTRAINTS AND 22 REMARK 3 HYDROGEN BOND RESTRAINTS. THE HYDROGEN BOND RESTRAINTS WERE REMARK 3 USED ONLY IN THE LAST STEP OF REFINEMENT. 50 STRUCTURES WERE REMARK 3 CALCULATED AND REFINED USING AB INITIO SIMULATED ANNEALING REMARK 3 PROTOCOL FOR X-PLOR (1). ALL FORCE CONSTANTS AND POTENTIALS REMARK 3 WERE SET TO THE DEFAULT (PROTOCOL) VALUES EXCEPT FOR THE VAN REMARK 3 DER WAALS' RADII SCALE FACTOR ("REPEL"), WHICH WAS DECREASED REMARK 3 TO 0.80 INSTEAD OF 0.75 DURING THE FINAL COOLING STAGES IN THE REMARK 3 REFINEMENT. THIS RESULTS IN MORE REASONABLE BACKBONE REMARK 3 CONFORMATION AND SOMEWHAT HIGHER X-PLOR TOTAL ENERGIES. CENTER REMARK 3 AVERAGING PSEUDOATOM CORRECTION WAS USED FOR ALL DISTANCE REMARK 3 RESTRAINT S(2). ON THE BASIS OF X-PLOR TOTAL ENERGY 42 LOWEST REMARK 3 ENERGY STRUCTURES WERE SELECTED. THE AVERAGE AND MINIMIZED REMARK 3 STRUCTURE WAS CALCULATED BY AVERAGING SUPERIMPOSED STRUCTURES REMARK 3 IN THE ENSEMBLE AND THEN ENERGY MINIMIZING THE AVERAGE REMARK 3 STRUCTURE. THE POTENTIALS AND CONSTANTS USED IN THE ENERGY REMARK 3 MINIMIZATION WERE THE SAME FOR THE AVERAGE STRUCTURE AND THE REMARK 3 ENSEMBLE STRUCTURES. REMARK 4 REMARK 4 1AWX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, TOCSY, DQF-COSY, 15N- REMARK 210 TOCSY-HSQC, 15N-NOESY-HSQC, REMARK 210 HNHA, HNHB REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITY 500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 4.3 AND 5.2, ANSIG V.3.2 REMARK 210 V.3.2, X-PLOR V.3.851 V.3.851 REMARK 210 METHOD USED : AB INITIO - SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE STRUCTURE REMARK 210 BASED ON 42 LOWEST ENERGY REMARK 210 STRUCTURES REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 MET A 3 91.10 52.82 REMARK 500 SER A 6 -72.51 -59.56 REMARK 500 LEU A 8 115.68 -161.33 REMARK 500 LEU A 14 -70.95 -91.67 REMARK 500 TYR A 17 93.15 -167.56 REMARK 500 ASN A 21 -55.19 -125.35 REMARK 500 ALA A 22 -40.23 -170.66 REMARK 500 LEU A 27 -168.97 -79.77 REMARK 500 ARG A 28 -158.33 -169.99 REMARK 500 GLU A 37 -162.28 -123.81 REMARK 500 GLU A 38 43.49 177.99 REMARK 500 SER A 39 -171.18 -54.13 REMARK 500 TRP A 44 -161.66 -110.22 REMARK 500 ASP A 48 -152.70 -98.80 REMARK 500 LYS A 49 36.48 -95.93 REMARK 500 THR A 62 -133.42 -145.06 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 28 0.30 SIDE_CHAIN REMARK 500 ARG A 45 0.28 SIDE_CHAIN REMARK 500 ARG A 47 0.22 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1AWW RELATED DB: PDB DBREF 1AWX A 4 67 UNP Q06187 BTK_HUMAN 212 275 SEQRES 1 A 67 GLY SER MET SER THR SER GLU LEU LYS LYS VAL VAL ALA SEQRES 2 A 67 LEU TYR ASP TYR MET PRO MET ASN ALA ASN ASP LEU GLN SEQRES 3 A 67 LEU ARG LYS GLY ASP GLU TYR PHE ILE LEU GLU GLU SER SEQRES 4 A 67 ASN LEU PRO TRP TRP ARG ALA ARG ASP LYS ASN GLY GLN SEQRES 5 A 67 GLU GLY TYR ILE PRO SER ASN TYR VAL THR GLU ALA GLU SEQRES 6 A 67 ASP SER SHEET 1 A 2 LYS A 10 VAL A 12 0 SHEET 2 A 2 GLU A 32 PHE A 34 -1 N TYR A 33 O VAL A 11 SHEET 1 B 2 TRP A 43 ARG A 47 0 SHEET 2 B 2 GLU A 53 PRO A 57 -1 N ILE A 56 O TRP A 44 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -168:sc= 0 (180deg=-0.208) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 13:sc= 0.0841 USER MOD Single : A 18 MET CE :methyl -168:sc= 0 (180deg=-0.255) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.8!) USER MOD Single : A 23 ASN : amide:sc= -0.467 K(o=-0.47,f=-1.1) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 57:sc= -2.71! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.3!) USER MOD Single : A 52 GLN : amide:sc= -0.239 K(o=-0.24,f=-1.1!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 62:sc= 1.01 USER MOD Single : A 59 ASN : amide:sc= -2.87 K(o=-2.9,f=-1.5!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.207 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 51.871 20.439 6.834 1.00 13.48 N ATOM 2 CA GLY A 1 50.808 21.458 7.066 1.00 13.10 C ATOM 3 C GLY A 1 49.534 21.047 6.327 1.00 12.35 C ATOM 4 O GLY A 1 48.672 20.389 6.879 1.00 12.21 O ATOM 0 H1 GLY A 1 52.737 20.720 7.337 1.00 13.48 H new ATOM 0 H2 GLY A 1 51.549 19.515 7.187 1.00 13.48 H new ATOM 0 H3 GLY A 1 52.069 20.370 5.815 1.00 13.48 H new ATOM 0 HA2 GLY A 1 50.607 21.552 8.133 1.00 13.10 H new ATOM 0 HA3 GLY A 1 51.144 22.435 6.717 1.00 13.10 H new ATOM 10 N SER A 2 49.410 21.432 5.082 1.00 12.05 N ATOM 11 CA SER A 2 48.193 21.069 4.297 1.00 11.52 C ATOM 12 C SER A 2 48.593 20.369 2.995 1.00 10.79 C ATOM 13 O SER A 2 49.761 20.225 2.691 1.00 10.92 O ATOM 14 CB SER A 2 47.502 22.399 4.001 1.00 11.92 C ATOM 15 OG SER A 2 48.402 23.250 3.302 1.00 12.07 O ATOM 0 H SER A 2 50.102 21.984 4.575 1.00 12.05 H new ATOM 0 HA SER A 2 47.541 20.383 4.838 1.00 11.52 H new ATOM 0 HB2 SER A 2 46.605 22.231 3.405 1.00 11.92 H new ATOM 0 HB3 SER A 2 47.184 22.872 4.930 1.00 11.92 H new ATOM 0 HG SER A 2 47.962 24.104 3.109 1.00 12.07 H new ATOM 21 N MET A 3 47.626 19.932 2.222 1.00 10.23 N ATOM 22 CA MET A 3 47.929 19.236 0.927 1.00 9.72 C ATOM 23 C MET A 3 48.907 18.074 1.148 1.00 8.89 C ATOM 24 O MET A 3 50.110 18.247 1.099 1.00 8.88 O ATOM 25 CB MET A 3 48.559 20.303 0.025 1.00 10.07 C ATOM 26 CG MET A 3 47.473 20.946 -0.840 1.00 10.47 C ATOM 27 SD MET A 3 48.242 21.790 -2.245 1.00 11.12 S ATOM 28 CE MET A 3 48.936 23.184 -1.322 1.00 11.62 C ATOM 0 H MET A 3 46.633 20.028 2.433 1.00 10.23 H new ATOM 0 HA MET A 3 47.030 18.808 0.483 1.00 9.72 H new ATOM 0 HB2 MET A 3 49.052 21.062 0.632 1.00 10.07 H new ATOM 0 HB3 MET A 3 49.324 19.854 -0.608 1.00 10.07 H new ATOM 0 HG2 MET A 3 46.778 20.185 -1.195 1.00 10.47 H new ATOM 0 HG3 MET A 3 46.894 21.655 -0.248 1.00 10.47 H new ATOM 0 HE1 MET A 3 49.277 23.949 -2.020 1.00 11.62 H new ATOM 0 HE2 MET A 3 48.172 23.604 -0.668 1.00 11.62 H new ATOM 0 HE3 MET A 3 49.778 22.840 -0.721 1.00 11.62 H new ATOM 38 N SER A 4 48.393 16.895 1.390 1.00 8.42 N ATOM 39 CA SER A 4 49.284 15.713 1.615 1.00 7.84 C ATOM 40 C SER A 4 50.081 15.393 0.344 1.00 6.86 C ATOM 41 O SER A 4 51.135 14.789 0.403 1.00 6.66 O ATOM 42 CB SER A 4 48.344 14.558 1.959 1.00 8.49 C ATOM 43 OG SER A 4 49.100 13.361 2.088 1.00 8.82 O ATOM 0 H SER A 4 47.394 16.698 1.442 1.00 8.42 H new ATOM 0 HA SER A 4 50.010 15.897 2.407 1.00 7.84 H new ATOM 0 HB2 SER A 4 47.814 14.769 2.888 1.00 8.49 H new ATOM 0 HB3 SER A 4 47.590 14.443 1.181 1.00 8.49 H new ATOM 0 HG SER A 4 48.501 12.618 2.310 1.00 8.82 H new ATOM 49 N THR A 5 49.584 15.792 -0.802 1.00 6.49 N ATOM 50 CA THR A 5 50.309 15.511 -2.083 1.00 5.68 C ATOM 51 C THR A 5 51.731 16.085 -2.038 1.00 5.30 C ATOM 52 O THR A 5 52.615 15.624 -2.736 1.00 5.57 O ATOM 53 CB THR A 5 49.488 16.206 -3.171 1.00 6.01 C ATOM 54 OG1 THR A 5 49.144 17.515 -2.738 1.00 6.69 O ATOM 55 CG2 THR A 5 48.213 15.405 -3.440 1.00 6.20 C ATOM 0 H THR A 5 48.706 16.301 -0.906 1.00 6.49 H new ATOM 0 HA THR A 5 50.408 14.441 -2.265 1.00 5.68 H new ATOM 0 HB THR A 5 50.076 16.268 -4.087 1.00 6.01 H new ATOM 0 HG1 THR A 5 48.619 17.963 -3.434 1.00 6.69 H new ATOM 0 HG21 THR A 5 47.629 15.901 -4.215 1.00 6.20 H new ATOM 0 HG22 THR A 5 48.477 14.401 -3.771 1.00 6.20 H new ATOM 0 HG23 THR A 5 47.623 15.342 -2.526 1.00 6.20 H new ATOM 63 N SER A 6 51.956 17.086 -1.222 1.00 5.03 N ATOM 64 CA SER A 6 53.323 17.693 -1.130 1.00 5.02 C ATOM 65 C SER A 6 54.343 16.638 -0.697 1.00 4.42 C ATOM 66 O SER A 6 55.156 16.187 -1.483 1.00 4.45 O ATOM 67 CB SER A 6 53.206 18.792 -0.073 1.00 5.65 C ATOM 68 OG SER A 6 54.507 19.171 0.357 1.00 6.16 O ATOM 0 H SER A 6 51.253 17.509 -0.616 1.00 5.03 H new ATOM 0 HA SER A 6 53.661 18.088 -2.088 1.00 5.02 H new ATOM 0 HB2 SER A 6 52.681 19.654 -0.485 1.00 5.65 H new ATOM 0 HB3 SER A 6 52.620 18.437 0.774 1.00 5.65 H new ATOM 0 HG SER A 6 54.435 19.877 1.033 1.00 6.16 H new ATOM 74 N GLU A 7 54.302 16.243 0.548 1.00 4.29 N ATOM 75 CA GLU A 7 55.263 15.216 1.048 1.00 4.05 C ATOM 76 C GLU A 7 54.623 13.824 0.995 1.00 3.38 C ATOM 77 O GLU A 7 54.349 13.217 2.014 1.00 3.67 O ATOM 78 CB GLU A 7 55.559 15.622 2.493 1.00 4.89 C ATOM 79 CG GLU A 7 56.757 16.573 2.520 1.00 5.57 C ATOM 80 CD GLU A 7 58.052 15.767 2.396 1.00 6.36 C ATOM 81 OE1 GLU A 7 58.136 14.720 3.016 1.00 6.76 O ATOM 82 OE2 GLU A 7 58.936 16.210 1.682 1.00 6.84 O ATOM 0 H GLU A 7 53.641 16.589 1.243 1.00 4.29 H new ATOM 0 HA GLU A 7 56.171 15.169 0.447 1.00 4.05 H new ATOM 0 HB2 GLU A 7 54.687 16.106 2.932 1.00 4.89 H new ATOM 0 HB3 GLU A 7 55.769 14.738 3.095 1.00 4.89 H new ATOM 0 HG2 GLU A 7 56.683 17.291 1.703 1.00 5.57 H new ATOM 0 HG3 GLU A 7 56.760 17.145 3.448 1.00 5.57 H new ATOM 89 N LEU A 8 54.384 13.319 -0.189 1.00 2.78 N ATOM 90 CA LEU A 8 53.761 11.968 -0.323 1.00 2.27 C ATOM 91 C LEU A 8 54.004 11.412 -1.729 1.00 1.63 C ATOM 92 O LEU A 8 53.531 11.957 -2.709 1.00 2.08 O ATOM 93 CB LEU A 8 52.268 12.196 -0.085 1.00 2.73 C ATOM 94 CG LEU A 8 51.551 10.847 -0.005 1.00 2.98 C ATOM 95 CD1 LEU A 8 51.472 10.397 1.455 1.00 3.60 C ATOM 96 CD2 LEU A 8 50.137 10.988 -0.572 1.00 3.37 C ATOM 0 H LEU A 8 54.594 13.786 -1.071 1.00 2.78 H new ATOM 0 HA LEU A 8 54.179 11.247 0.379 1.00 2.27 H new ATOM 0 HB2 LEU A 8 52.118 12.755 0.839 1.00 2.73 H new ATOM 0 HB3 LEU A 8 51.848 12.796 -0.892 1.00 2.73 H new ATOM 0 HG LEU A 8 52.103 10.107 -0.584 1.00 2.98 H new ATOM 0 HD11 LEU A 8 50.961 9.436 1.512 1.00 3.60 H new ATOM 0 HD12 LEU A 8 52.479 10.297 1.860 1.00 3.60 H new ATOM 0 HD13 LEU A 8 50.919 11.137 2.034 1.00 3.60 H new ATOM 0 HD21 LEU A 8 49.625 10.027 -0.516 1.00 3.37 H new ATOM 0 HD22 LEU A 8 49.585 11.728 0.007 1.00 3.37 H new ATOM 0 HD23 LEU A 8 50.192 11.309 -1.612 1.00 3.37 H new ATOM 108 N LYS A 9 54.736 10.333 -1.831 1.00 1.09 N ATOM 109 CA LYS A 9 55.015 9.733 -3.170 1.00 1.16 C ATOM 110 C LYS A 9 54.735 8.228 -3.144 1.00 0.92 C ATOM 111 O LYS A 9 54.121 7.720 -2.224 1.00 1.51 O ATOM 112 CB LYS A 9 56.501 9.999 -3.422 1.00 2.03 C ATOM 113 CG LYS A 9 56.659 11.210 -4.345 1.00 2.68 C ATOM 114 CD LYS A 9 57.959 11.943 -4.009 1.00 3.55 C ATOM 115 CE LYS A 9 58.283 12.946 -5.118 1.00 4.36 C ATOM 116 NZ LYS A 9 58.869 14.121 -4.415 1.00 5.10 N ATOM 0 H LYS A 9 55.154 9.840 -1.042 1.00 1.09 H new ATOM 0 HA LYS A 9 54.387 10.159 -3.952 1.00 1.16 H new ATOM 0 HB2 LYS A 9 57.013 10.180 -2.477 1.00 2.03 H new ATOM 0 HB3 LYS A 9 56.966 9.122 -3.873 1.00 2.03 H new ATOM 0 HG2 LYS A 9 56.670 10.888 -5.386 1.00 2.68 H new ATOM 0 HG3 LYS A 9 55.809 11.883 -4.228 1.00 2.68 H new ATOM 0 HD2 LYS A 9 57.861 12.460 -3.054 1.00 3.55 H new ATOM 0 HD3 LYS A 9 58.775 11.228 -3.902 1.00 3.55 H new ATOM 0 HE2 LYS A 9 58.986 12.526 -5.838 1.00 4.36 H new ATOM 0 HE3 LYS A 9 57.387 13.224 -5.673 1.00 4.36 H new ATOM 0 HZ1 LYS A 9 59.117 14.853 -5.110 1.00 5.10 H new ATOM 0 HZ2 LYS A 9 58.175 14.504 -3.742 1.00 5.10 H new ATOM 0 HZ3 LYS A 9 59.724 13.827 -3.901 1.00 5.10 H new ATOM 130 N LYS A 10 55.181 7.515 -4.147 1.00 0.64 N ATOM 131 CA LYS A 10 54.944 6.041 -4.191 1.00 0.50 C ATOM 132 C LYS A 10 56.197 5.288 -3.732 1.00 0.47 C ATOM 133 O LYS A 10 57.160 5.883 -3.288 1.00 0.70 O ATOM 134 CB LYS A 10 54.636 5.734 -5.657 1.00 0.69 C ATOM 135 CG LYS A 10 53.187 6.120 -5.969 1.00 1.23 C ATOM 136 CD LYS A 10 53.150 7.526 -6.572 1.00 1.48 C ATOM 137 CE LYS A 10 53.552 7.460 -8.047 1.00 1.67 C ATOM 138 NZ LYS A 10 53.096 8.754 -8.628 1.00 2.12 N ATOM 0 H LYS A 10 55.701 7.892 -4.940 1.00 0.64 H new ATOM 0 HA LYS A 10 54.133 5.732 -3.532 1.00 0.50 H new ATOM 0 HB2 LYS A 10 55.317 6.285 -6.305 1.00 0.69 H new ATOM 0 HB3 LYS A 10 54.792 4.674 -5.858 1.00 0.69 H new ATOM 0 HG2 LYS A 10 52.751 5.403 -6.665 1.00 1.23 H new ATOM 0 HG3 LYS A 10 52.587 6.087 -5.059 1.00 1.23 H new ATOM 0 HD2 LYS A 10 52.150 7.948 -6.475 1.00 1.48 H new ATOM 0 HD3 LYS A 10 53.828 8.184 -6.029 1.00 1.48 H new ATOM 0 HE2 LYS A 10 54.629 7.335 -8.157 1.00 1.67 H new ATOM 0 HE3 LYS A 10 53.080 6.614 -8.547 1.00 1.67 H new ATOM 0 HZ1 LYS A 10 53.336 8.784 -9.639 1.00 2.12 H new ATOM 0 HZ2 LYS A 10 52.066 8.842 -8.514 1.00 2.12 H new ATOM 0 HZ3 LYS A 10 53.567 9.540 -8.137 1.00 2.12 H new ATOM 152 N VAL A 11 56.189 3.983 -3.840 1.00 0.27 N ATOM 153 CA VAL A 11 57.378 3.177 -3.413 1.00 0.24 C ATOM 154 C VAL A 11 57.428 1.863 -4.192 1.00 0.20 C ATOM 155 O VAL A 11 56.432 1.402 -4.708 1.00 0.19 O ATOM 156 CB VAL A 11 57.202 2.899 -1.914 1.00 0.28 C ATOM 157 CG1 VAL A 11 57.395 4.196 -1.128 1.00 0.36 C ATOM 158 CG2 VAL A 11 55.807 2.327 -1.637 1.00 0.31 C ATOM 0 H VAL A 11 55.409 3.438 -4.206 1.00 0.27 H new ATOM 0 HA VAL A 11 58.308 3.711 -3.606 1.00 0.24 H new ATOM 0 HB VAL A 11 57.947 2.168 -1.600 1.00 0.28 H new ATOM 0 HG11 VAL A 11 57.270 3.998 -0.063 1.00 0.36 H new ATOM 0 HG12 VAL A 11 58.397 4.586 -1.309 1.00 0.36 H new ATOM 0 HG13 VAL A 11 56.656 4.930 -1.450 1.00 0.36 H new ATOM 0 HG21 VAL A 11 55.698 2.135 -0.570 1.00 0.31 H new ATOM 0 HG22 VAL A 11 55.050 3.043 -1.956 1.00 0.31 H new ATOM 0 HG23 VAL A 11 55.680 1.395 -2.188 1.00 0.31 H new ATOM 168 N VAL A 12 58.584 1.262 -4.274 1.00 0.21 N ATOM 169 CA VAL A 12 58.723 -0.024 -5.019 1.00 0.19 C ATOM 170 C VAL A 12 58.641 -1.195 -4.015 1.00 0.17 C ATOM 171 O VAL A 12 58.502 -0.989 -2.826 1.00 0.18 O ATOM 172 CB VAL A 12 60.113 0.112 -5.713 1.00 0.23 C ATOM 173 CG1 VAL A 12 60.988 -1.148 -5.596 1.00 0.24 C ATOM 174 CG2 VAL A 12 59.905 0.414 -7.195 1.00 0.27 C ATOM 0 H VAL A 12 59.446 1.609 -3.853 1.00 0.21 H new ATOM 0 HA VAL A 12 57.944 -0.223 -5.755 1.00 0.19 H new ATOM 0 HB VAL A 12 60.636 0.919 -5.200 1.00 0.23 H new ATOM 0 HG11 VAL A 12 61.939 -0.979 -6.102 1.00 0.24 H new ATOM 0 HG12 VAL A 12 61.171 -1.368 -4.544 1.00 0.24 H new ATOM 0 HG13 VAL A 12 60.475 -1.991 -6.059 1.00 0.24 H new ATOM 0 HG21 VAL A 12 60.873 0.510 -7.686 1.00 0.27 H new ATOM 0 HG22 VAL A 12 59.343 -0.398 -7.656 1.00 0.27 H new ATOM 0 HG23 VAL A 12 59.350 1.346 -7.302 1.00 0.27 H new ATOM 184 N ALA A 13 58.736 -2.411 -4.489 1.00 0.18 N ATOM 185 CA ALA A 13 58.679 -3.592 -3.577 1.00 0.19 C ATOM 186 C ALA A 13 59.935 -4.448 -3.758 1.00 0.20 C ATOM 187 O ALA A 13 60.336 -4.744 -4.869 1.00 0.28 O ATOM 188 CB ALA A 13 57.439 -4.372 -4.011 1.00 0.23 C ATOM 0 H ALA A 13 58.852 -2.637 -5.477 1.00 0.18 H new ATOM 0 HA ALA A 13 58.630 -3.303 -2.527 1.00 0.19 H new ATOM 0 HB1 ALA A 13 57.329 -5.258 -3.385 1.00 0.23 H new ATOM 0 HB2 ALA A 13 56.557 -3.741 -3.905 1.00 0.23 H new ATOM 0 HB3 ALA A 13 57.546 -4.675 -5.053 1.00 0.23 H new ATOM 194 N LEU A 14 60.559 -4.846 -2.678 1.00 0.20 N ATOM 195 CA LEU A 14 61.792 -5.682 -2.787 1.00 0.24 C ATOM 196 C LEU A 14 61.433 -7.168 -2.758 1.00 0.33 C ATOM 197 O LEU A 14 61.532 -7.856 -3.756 1.00 0.69 O ATOM 198 CB LEU A 14 62.637 -5.304 -1.571 1.00 0.39 C ATOM 199 CG LEU A 14 63.085 -3.847 -1.699 1.00 0.46 C ATOM 200 CD1 LEU A 14 63.514 -3.316 -0.329 1.00 0.66 C ATOM 201 CD2 LEU A 14 64.263 -3.762 -2.674 1.00 0.65 C ATOM 0 H LEU A 14 60.267 -4.628 -1.725 1.00 0.20 H new ATOM 0 HA LEU A 14 62.326 -5.509 -3.721 1.00 0.24 H new ATOM 0 HB2 LEU A 14 62.060 -5.440 -0.656 1.00 0.39 H new ATOM 0 HB3 LEU A 14 63.506 -5.959 -1.500 1.00 0.39 H new ATOM 0 HG LEU A 14 62.257 -3.245 -2.073 1.00 0.46 H new ATOM 0 HD11 LEU A 14 63.832 -2.278 -0.425 1.00 0.66 H new ATOM 0 HD12 LEU A 14 62.674 -3.376 0.364 1.00 0.66 H new ATOM 0 HD13 LEU A 14 64.341 -3.916 0.051 1.00 0.66 H new ATOM 0 HD21 LEU A 14 64.584 -2.725 -2.767 1.00 0.65 H new ATOM 0 HD22 LEU A 14 65.090 -4.366 -2.299 1.00 0.65 H new ATOM 0 HD23 LEU A 14 63.955 -4.135 -3.651 1.00 0.65 H new ATOM 213 N TYR A 15 61.021 -7.664 -1.623 1.00 0.28 N ATOM 214 CA TYR A 15 60.655 -9.110 -1.521 1.00 0.41 C ATOM 215 C TYR A 15 59.134 -9.274 -1.529 1.00 0.42 C ATOM 216 O TYR A 15 58.395 -8.310 -1.467 1.00 0.73 O ATOM 217 CB TYR A 15 61.234 -9.581 -0.187 1.00 0.54 C ATOM 218 CG TYR A 15 62.736 -9.417 -0.197 1.00 0.58 C ATOM 219 CD1 TYR A 15 63.527 -10.266 -0.980 1.00 1.42 C ATOM 220 CD2 TYR A 15 63.336 -8.417 0.578 1.00 1.30 C ATOM 221 CE1 TYR A 15 64.919 -10.114 -0.989 1.00 1.46 C ATOM 222 CE2 TYR A 15 64.728 -8.266 0.569 1.00 1.34 C ATOM 223 CZ TYR A 15 65.520 -9.114 -0.214 1.00 0.76 C ATOM 224 OH TYR A 15 66.891 -8.965 -0.223 1.00 0.87 O ATOM 0 H TYR A 15 60.921 -7.131 -0.759 1.00 0.28 H new ATOM 0 HA TYR A 15 61.044 -9.689 -2.359 1.00 0.41 H new ATOM 0 HB2 TYR A 15 60.801 -9.006 0.632 1.00 0.54 H new ATOM 0 HB3 TYR A 15 60.974 -10.625 -0.015 1.00 0.54 H new ATOM 0 HD1 TYR A 15 63.064 -11.038 -1.577 1.00 1.42 H new ATOM 0 HD2 TYR A 15 62.725 -7.763 1.182 1.00 1.30 H new ATOM 0 HE1 TYR A 15 65.529 -10.768 -1.594 1.00 1.46 H new ATOM 0 HE2 TYR A 15 65.191 -7.495 1.167 1.00 1.34 H new ATOM 0 HH TYR A 15 67.144 -8.225 0.368 1.00 0.87 H new ATOM 234 N ASP A 16 58.667 -10.492 -1.609 1.00 0.49 N ATOM 235 CA ASP A 16 57.193 -10.740 -1.626 1.00 0.46 C ATOM 236 C ASP A 16 56.615 -10.659 -0.209 1.00 0.45 C ATOM 237 O ASP A 16 57.316 -10.834 0.769 1.00 0.56 O ATOM 238 CB ASP A 16 57.033 -12.152 -2.191 1.00 0.53 C ATOM 239 CG ASP A 16 57.024 -12.092 -3.719 1.00 0.56 C ATOM 240 OD1 ASP A 16 57.901 -11.448 -4.272 1.00 1.23 O ATOM 241 OD2 ASP A 16 56.141 -12.691 -4.311 1.00 1.19 O ATOM 0 H ASP A 16 59.245 -11.331 -1.664 1.00 0.49 H new ATOM 0 HA ASP A 16 56.662 -9.998 -2.223 1.00 0.46 H new ATOM 0 HB2 ASP A 16 57.849 -12.788 -1.846 1.00 0.53 H new ATOM 0 HB3 ASP A 16 56.107 -12.597 -1.828 1.00 0.53 H new ATOM 246 N TYR A 17 55.337 -10.391 -0.099 1.00 0.37 N ATOM 247 CA TYR A 17 54.693 -10.292 1.244 1.00 0.38 C ATOM 248 C TYR A 17 53.165 -10.283 1.073 1.00 0.34 C ATOM 249 O TYR A 17 52.560 -9.247 0.872 1.00 0.54 O ATOM 250 CB TYR A 17 55.225 -8.965 1.828 1.00 0.43 C ATOM 251 CG TYR A 17 54.375 -8.479 2.992 1.00 0.48 C ATOM 252 CD1 TYR A 17 53.907 -9.381 3.958 1.00 1.25 C ATOM 253 CD2 TYR A 17 54.057 -7.120 3.094 1.00 1.32 C ATOM 254 CE1 TYR A 17 53.122 -8.920 5.022 1.00 1.29 C ATOM 255 CE2 TYR A 17 53.273 -6.660 4.157 1.00 1.36 C ATOM 256 CZ TYR A 17 52.805 -7.560 5.121 1.00 0.66 C ATOM 257 OH TYR A 17 52.031 -7.106 6.170 1.00 0.77 O ATOM 0 H TYR A 17 54.710 -10.236 -0.888 1.00 0.37 H new ATOM 0 HA TYR A 17 54.921 -11.128 1.906 1.00 0.38 H new ATOM 0 HB2 TYR A 17 56.254 -9.101 2.161 1.00 0.43 H new ATOM 0 HB3 TYR A 17 55.241 -8.205 1.047 1.00 0.43 H new ATOM 0 HD1 TYR A 17 54.152 -10.430 3.882 1.00 1.25 H new ATOM 0 HD2 TYR A 17 54.418 -6.425 2.350 1.00 1.32 H new ATOM 0 HE1 TYR A 17 52.761 -9.614 5.767 1.00 1.29 H new ATOM 0 HE2 TYR A 17 53.029 -5.611 4.234 1.00 1.36 H new ATOM 0 HH TYR A 17 51.962 -7.806 6.852 1.00 0.77 H new ATOM 267 N MET A 18 52.549 -11.435 1.148 1.00 0.29 N ATOM 268 CA MET A 18 51.065 -11.512 0.988 1.00 0.28 C ATOM 269 C MET A 18 50.358 -11.129 2.301 1.00 0.28 C ATOM 270 O MET A 18 50.983 -11.106 3.342 1.00 0.33 O ATOM 271 CB MET A 18 50.777 -12.970 0.630 1.00 0.34 C ATOM 272 CG MET A 18 51.131 -13.215 -0.838 1.00 1.44 C ATOM 273 SD MET A 18 50.210 -14.648 -1.450 1.00 1.92 S ATOM 274 CE MET A 18 51.076 -15.905 -0.478 1.00 2.69 C ATOM 0 H MET A 18 53.011 -12.329 1.314 1.00 0.29 H new ATOM 0 HA MET A 18 50.702 -10.824 0.224 1.00 0.28 H new ATOM 0 HB2 MET A 18 51.357 -13.634 1.271 1.00 0.34 H new ATOM 0 HB3 MET A 18 49.725 -13.197 0.804 1.00 0.34 H new ATOM 0 HG2 MET A 18 50.891 -12.334 -1.433 1.00 1.44 H new ATOM 0 HG3 MET A 18 52.202 -13.387 -0.941 1.00 1.44 H new ATOM 0 HE1 MET A 18 50.816 -16.896 -0.851 1.00 2.69 H new ATOM 0 HE2 MET A 18 52.152 -15.755 -0.565 1.00 2.69 H new ATOM 0 HE3 MET A 18 50.782 -15.822 0.568 1.00 2.69 H new ATOM 284 N PRO A 19 49.072 -10.831 2.219 1.00 0.29 N ATOM 285 CA PRO A 19 48.308 -10.442 3.430 1.00 0.33 C ATOM 286 C PRO A 19 48.138 -11.639 4.371 1.00 0.36 C ATOM 287 O PRO A 19 48.341 -12.776 3.987 1.00 0.47 O ATOM 288 CB PRO A 19 46.957 -10.004 2.847 1.00 0.38 C ATOM 289 CG PRO A 19 47.004 -10.167 1.316 1.00 0.41 C ATOM 290 CD PRO A 19 48.313 -10.858 0.938 1.00 0.35 C ATOM 0 HA PRO A 19 48.794 -9.668 4.024 1.00 0.33 H new ATOM 0 HB2 PRO A 19 46.151 -10.606 3.267 1.00 0.38 H new ATOM 0 HB3 PRO A 19 46.750 -8.967 3.110 1.00 0.38 H new ATOM 0 HG2 PRO A 19 46.153 -10.755 0.972 1.00 0.41 H new ATOM 0 HG3 PRO A 19 46.936 -9.194 0.830 1.00 0.41 H new ATOM 0 HD2 PRO A 19 48.148 -11.876 0.585 1.00 0.35 H new ATOM 0 HD3 PRO A 19 48.838 -10.327 0.144 1.00 0.35 H new ATOM 298 N MET A 20 47.759 -11.386 5.597 1.00 0.46 N ATOM 299 CA MET A 20 47.562 -12.499 6.575 1.00 0.54 C ATOM 300 C MET A 20 46.086 -12.579 6.964 1.00 0.61 C ATOM 301 O MET A 20 45.485 -13.637 6.955 1.00 0.68 O ATOM 302 CB MET A 20 48.412 -12.125 7.791 1.00 0.71 C ATOM 303 CG MET A 20 49.877 -11.979 7.372 1.00 0.76 C ATOM 304 SD MET A 20 50.954 -12.444 8.751 1.00 1.34 S ATOM 305 CE MET A 20 52.274 -13.192 7.764 1.00 1.93 C ATOM 0 H MET A 20 47.577 -10.452 5.965 1.00 0.46 H new ATOM 0 HA MET A 20 47.850 -13.468 6.167 1.00 0.54 H new ATOM 0 HB2 MET A 20 48.053 -11.191 8.224 1.00 0.71 H new ATOM 0 HB3 MET A 20 48.319 -12.891 8.561 1.00 0.71 H new ATOM 0 HG2 MET A 20 50.083 -12.611 6.508 1.00 0.76 H new ATOM 0 HG3 MET A 20 50.079 -10.951 7.071 1.00 0.76 H new ATOM 0 HE1 MET A 20 53.061 -13.555 8.425 1.00 1.93 H new ATOM 0 HE2 MET A 20 51.870 -14.025 7.188 1.00 1.93 H new ATOM 0 HE3 MET A 20 52.686 -12.447 7.084 1.00 1.93 H new ATOM 315 N ASN A 21 45.503 -11.459 7.299 1.00 0.71 N ATOM 316 CA ASN A 21 44.062 -11.440 7.688 1.00 0.89 C ATOM 317 C ASN A 21 43.301 -10.433 6.825 1.00 0.93 C ATOM 318 O ASN A 21 42.323 -10.765 6.181 1.00 1.52 O ATOM 319 CB ASN A 21 44.052 -11.007 9.154 1.00 1.01 C ATOM 320 CG ASN A 21 44.196 -12.238 10.051 1.00 1.43 C ATOM 321 OD1 ASN A 21 43.742 -13.311 9.707 1.00 1.96 O ATOM 322 ND2 ASN A 21 44.813 -12.128 11.196 1.00 2.01 N ATOM 0 H ASN A 21 45.966 -10.550 7.320 1.00 0.71 H new ATOM 0 HA ASN A 21 43.581 -12.408 7.548 1.00 0.89 H new ATOM 0 HB2 ASN A 21 44.867 -10.309 9.343 1.00 1.01 H new ATOM 0 HB3 ASN A 21 43.124 -10.483 9.383 1.00 1.01 H new ATOM 0 HD21 ASN A 21 44.914 -12.943 11.801 1.00 2.01 H new ATOM 0 HD22 ASN A 21 45.194 -11.227 11.485 1.00 2.01 H new ATOM 329 N ALA A 22 43.749 -9.206 6.809 1.00 0.60 N ATOM 330 CA ALA A 22 43.068 -8.156 5.989 1.00 0.63 C ATOM 331 C ALA A 22 43.909 -6.878 5.956 1.00 0.67 C ATOM 332 O ALA A 22 44.024 -6.225 4.937 1.00 1.26 O ATOM 333 CB ALA A 22 41.734 -7.898 6.693 1.00 0.72 C ATOM 0 H ALA A 22 44.563 -8.882 7.332 1.00 0.60 H new ATOM 0 HA ALA A 22 42.929 -8.472 4.955 1.00 0.63 H new ATOM 0 HB1 ALA A 22 41.176 -7.136 6.148 1.00 0.72 H new ATOM 0 HB2 ALA A 22 41.154 -8.820 6.723 1.00 0.72 H new ATOM 0 HB3 ALA A 22 41.920 -7.553 7.710 1.00 0.72 H new ATOM 339 N ASN A 23 44.494 -6.521 7.069 1.00 0.52 N ATOM 340 CA ASN A 23 45.333 -5.282 7.122 1.00 0.46 C ATOM 341 C ASN A 23 46.492 -5.356 6.144 1.00 0.36 C ATOM 342 O ASN A 23 46.653 -4.513 5.285 1.00 0.31 O ATOM 343 CB ASN A 23 45.901 -5.229 8.533 1.00 0.52 C ATOM 344 CG ASN A 23 44.976 -4.412 9.436 1.00 0.64 C ATOM 345 OD1 ASN A 23 44.591 -3.312 9.093 1.00 1.18 O ATOM 346 ND2 ASN A 23 44.602 -4.906 10.584 1.00 1.15 N ATOM 0 H ASN A 23 44.428 -7.034 7.948 1.00 0.52 H new ATOM 0 HA ASN A 23 44.735 -4.408 6.865 1.00 0.46 H new ATOM 0 HB2 ASN A 23 46.011 -6.239 8.928 1.00 0.52 H new ATOM 0 HB3 ASN A 23 46.895 -4.783 8.518 1.00 0.52 H new ATOM 0 HD21 ASN A 23 43.986 -4.369 11.194 1.00 1.15 H new ATOM 0 HD22 ASN A 23 44.926 -5.830 10.871 1.00 1.15 H new ATOM 353 N ASP A 24 47.329 -6.341 6.316 1.00 0.38 N ATOM 354 CA ASP A 24 48.538 -6.482 5.452 1.00 0.36 C ATOM 355 C ASP A 24 48.202 -6.314 3.962 1.00 0.32 C ATOM 356 O ASP A 24 47.194 -6.800 3.484 1.00 0.41 O ATOM 357 CB ASP A 24 49.065 -7.892 5.724 1.00 0.50 C ATOM 358 CG ASP A 24 49.588 -7.978 7.160 1.00 0.95 C ATOM 359 OD1 ASP A 24 49.021 -7.320 8.018 1.00 1.64 O ATOM 360 OD2 ASP A 24 50.546 -8.701 7.378 1.00 1.55 O ATOM 0 H ASP A 24 47.226 -7.065 7.028 1.00 0.38 H new ATOM 0 HA ASP A 24 49.273 -5.710 5.681 1.00 0.36 H new ATOM 0 HB2 ASP A 24 48.271 -8.623 5.571 1.00 0.50 H new ATOM 0 HB3 ASP A 24 49.862 -8.135 5.021 1.00 0.50 H new ATOM 365 N LEU A 25 49.046 -5.629 3.234 1.00 0.31 N ATOM 366 CA LEU A 25 48.796 -5.420 1.780 1.00 0.31 C ATOM 367 C LEU A 25 49.548 -6.485 0.976 1.00 0.42 C ATOM 368 O LEU A 25 50.630 -6.900 1.346 1.00 0.81 O ATOM 369 CB LEU A 25 49.335 -4.016 1.479 1.00 0.28 C ATOM 370 CG LEU A 25 48.827 -3.559 0.105 1.00 0.38 C ATOM 371 CD1 LEU A 25 47.468 -2.868 0.259 1.00 0.60 C ATOM 372 CD2 LEU A 25 49.825 -2.577 -0.514 1.00 0.75 C ATOM 0 H LEU A 25 49.903 -5.204 3.589 1.00 0.31 H new ATOM 0 HA LEU A 25 47.742 -5.503 1.514 1.00 0.31 H new ATOM 0 HB2 LEU A 25 49.011 -3.317 2.250 1.00 0.28 H new ATOM 0 HB3 LEU A 25 50.425 -4.022 1.492 1.00 0.28 H new ATOM 0 HG LEU A 25 48.722 -4.429 -0.543 1.00 0.38 H new ATOM 0 HD11 LEU A 25 47.111 -2.545 -0.719 1.00 0.60 H new ATOM 0 HD12 LEU A 25 46.752 -3.566 0.694 1.00 0.60 H new ATOM 0 HD13 LEU A 25 47.572 -2.001 0.911 1.00 0.60 H new ATOM 0 HD21 LEU A 25 49.461 -2.255 -1.490 1.00 0.75 H new ATOM 0 HD22 LEU A 25 49.934 -1.710 0.137 1.00 0.75 H new ATOM 0 HD23 LEU A 25 50.792 -3.066 -0.631 1.00 0.75 H new ATOM 384 N GLN A 26 48.975 -6.941 -0.107 1.00 0.37 N ATOM 385 CA GLN A 26 49.647 -7.995 -0.929 1.00 0.43 C ATOM 386 C GLN A 26 50.808 -7.403 -1.727 1.00 0.46 C ATOM 387 O GLN A 26 50.659 -7.036 -2.878 1.00 0.62 O ATOM 388 CB GLN A 26 48.562 -8.522 -1.871 1.00 0.58 C ATOM 389 CG GLN A 26 49.096 -9.731 -2.640 1.00 1.27 C ATOM 390 CD GLN A 26 47.966 -10.348 -3.468 1.00 1.63 C ATOM 391 OE1 GLN A 26 46.834 -10.397 -3.030 1.00 2.10 O ATOM 392 NE2 GLN A 26 48.228 -10.823 -4.655 1.00 2.14 N ATOM 0 H GLN A 26 48.070 -6.630 -0.459 1.00 0.37 H new ATOM 0 HA GLN A 26 50.068 -8.785 -0.307 1.00 0.43 H new ATOM 0 HB2 GLN A 26 47.676 -8.803 -1.301 1.00 0.58 H new ATOM 0 HB3 GLN A 26 48.259 -7.740 -2.567 1.00 0.58 H new ATOM 0 HG2 GLN A 26 49.915 -9.428 -3.292 1.00 1.27 H new ATOM 0 HG3 GLN A 26 49.497 -10.469 -1.946 1.00 1.27 H new ATOM 0 HE21 GLN A 26 49.179 -10.782 -5.022 1.00 2.14 H new ATOM 0 HE22 GLN A 26 47.482 -11.236 -5.215 1.00 2.14 H new ATOM 401 N LEU A 27 51.966 -7.321 -1.124 1.00 0.38 N ATOM 402 CA LEU A 27 53.149 -6.769 -1.839 1.00 0.45 C ATOM 403 C LEU A 27 53.752 -7.839 -2.757 1.00 0.49 C ATOM 404 O LEU A 27 53.158 -8.874 -2.992 1.00 0.90 O ATOM 405 CB LEU A 27 54.130 -6.373 -0.731 1.00 0.43 C ATOM 406 CG LEU A 27 53.879 -4.918 -0.320 1.00 0.51 C ATOM 407 CD1 LEU A 27 53.050 -4.877 0.969 1.00 0.92 C ATOM 408 CD2 LEU A 27 55.220 -4.212 -0.089 1.00 0.63 C ATOM 0 H LEU A 27 52.141 -7.615 -0.163 1.00 0.38 H new ATOM 0 HA LEU A 27 52.898 -5.919 -2.474 1.00 0.45 H new ATOM 0 HB2 LEU A 27 54.008 -7.031 0.129 1.00 0.43 H new ATOM 0 HB3 LEU A 27 55.156 -6.491 -1.080 1.00 0.43 H new ATOM 0 HG LEU A 27 53.332 -4.410 -1.115 1.00 0.51 H new ATOM 0 HD11 LEU A 27 52.875 -3.840 1.256 1.00 0.92 H new ATOM 0 HD12 LEU A 27 52.094 -5.374 0.803 1.00 0.92 H new ATOM 0 HD13 LEU A 27 53.591 -5.388 1.766 1.00 0.92 H new ATOM 0 HD21 LEU A 27 55.041 -3.177 0.203 1.00 0.63 H new ATOM 0 HD22 LEU A 27 55.769 -4.723 0.702 1.00 0.63 H new ATOM 0 HD23 LEU A 27 55.805 -4.233 -1.008 1.00 0.63 H new ATOM 420 N ARG A 28 54.920 -7.587 -3.285 1.00 0.27 N ATOM 421 CA ARG A 28 55.575 -8.566 -4.203 1.00 0.28 C ATOM 422 C ARG A 28 57.018 -8.134 -4.468 1.00 0.36 C ATOM 423 O ARG A 28 57.600 -7.388 -3.703 1.00 1.01 O ATOM 424 CB ARG A 28 54.751 -8.513 -5.494 1.00 0.41 C ATOM 425 CG ARG A 28 54.547 -9.931 -6.033 1.00 1.09 C ATOM 426 CD ARG A 28 53.733 -9.873 -7.328 1.00 1.48 C ATOM 427 NE ARG A 28 53.922 -11.208 -7.960 1.00 1.90 N ATOM 428 CZ ARG A 28 53.007 -11.687 -8.758 1.00 2.36 C ATOM 429 NH1 ARG A 28 51.868 -12.097 -8.273 1.00 3.00 N ATOM 430 NH2 ARG A 28 53.232 -11.755 -10.042 1.00 2.79 N ATOM 0 H ARG A 28 55.455 -6.735 -3.118 1.00 0.27 H new ATOM 0 HA ARG A 28 55.609 -9.573 -3.788 1.00 0.28 H new ATOM 0 HB2 ARG A 28 53.786 -8.044 -5.302 1.00 0.41 H new ATOM 0 HB3 ARG A 28 55.261 -7.901 -6.238 1.00 0.41 H new ATOM 0 HG2 ARG A 28 55.512 -10.403 -6.218 1.00 1.09 H new ATOM 0 HG3 ARG A 28 54.030 -10.542 -5.293 1.00 1.09 H new ATOM 0 HD2 ARG A 28 52.680 -9.678 -7.124 1.00 1.48 H new ATOM 0 HD3 ARG A 28 54.085 -9.074 -7.980 1.00 1.48 H new ATOM 0 HE ARG A 28 54.766 -11.748 -7.769 1.00 1.90 H new ATOM 0 HH11 ARG A 28 51.692 -12.043 -7.270 1.00 3.00 H new ATOM 0 HH12 ARG A 28 51.153 -12.471 -8.897 1.00 3.00 H new ATOM 0 HH21 ARG A 28 54.123 -11.434 -10.421 1.00 2.79 H new ATOM 0 HH22 ARG A 28 52.517 -12.129 -10.666 1.00 2.79 H new ATOM 444 N LYS A 29 57.594 -8.594 -5.547 1.00 0.45 N ATOM 445 CA LYS A 29 58.994 -8.213 -5.872 1.00 0.39 C ATOM 446 C LYS A 29 59.046 -7.501 -7.227 1.00 0.33 C ATOM 447 O LYS A 29 58.659 -8.045 -8.244 1.00 0.43 O ATOM 448 CB LYS A 29 59.770 -9.537 -5.895 1.00 0.52 C ATOM 449 CG LYS A 29 61.222 -9.292 -6.321 1.00 1.02 C ATOM 450 CD LYS A 29 62.113 -10.405 -5.765 1.00 1.55 C ATOM 451 CE LYS A 29 63.349 -10.565 -6.655 1.00 1.97 C ATOM 452 NZ LYS A 29 63.550 -12.036 -6.774 1.00 2.52 N ATOM 0 H LYS A 29 57.150 -9.220 -6.219 1.00 0.45 H new ATOM 0 HA LYS A 29 59.421 -7.518 -5.149 1.00 0.39 H new ATOM 0 HB2 LYS A 29 59.746 -9.998 -4.908 1.00 0.52 H new ATOM 0 HB3 LYS A 29 59.294 -10.234 -6.584 1.00 0.52 H new ATOM 0 HG2 LYS A 29 61.293 -9.264 -7.408 1.00 1.02 H new ATOM 0 HG3 LYS A 29 61.561 -8.323 -5.954 1.00 1.02 H new ATOM 0 HD2 LYS A 29 62.415 -10.168 -4.745 1.00 1.55 H new ATOM 0 HD3 LYS A 29 61.558 -11.342 -5.723 1.00 1.55 H new ATOM 0 HE2 LYS A 29 63.194 -10.107 -7.632 1.00 1.97 H new ATOM 0 HE3 LYS A 29 64.220 -10.082 -6.212 1.00 1.97 H new ATOM 0 HZ1 LYS A 29 64.380 -12.226 -7.371 1.00 2.52 H new ATOM 0 HZ2 LYS A 29 63.702 -12.443 -5.829 1.00 2.52 H new ATOM 0 HZ3 LYS A 29 62.708 -12.468 -7.206 1.00 2.52 H new ATOM 466 N GLY A 30 59.517 -6.279 -7.237 1.00 0.27 N ATOM 467 CA GLY A 30 59.595 -5.505 -8.510 1.00 0.33 C ATOM 468 C GLY A 30 58.350 -4.626 -8.657 1.00 0.34 C ATOM 469 O GLY A 30 58.366 -3.638 -9.367 1.00 0.46 O ATOM 0 H GLY A 30 59.853 -5.783 -6.411 1.00 0.27 H new ATOM 0 HA2 GLY A 30 60.492 -4.886 -8.516 1.00 0.33 H new ATOM 0 HA3 GLY A 30 59.673 -6.187 -9.357 1.00 0.33 H new ATOM 473 N ASP A 31 57.273 -4.971 -7.989 1.00 0.31 N ATOM 474 CA ASP A 31 56.035 -4.147 -8.090 1.00 0.33 C ATOM 475 C ASP A 31 56.175 -2.903 -7.214 1.00 0.30 C ATOM 476 O ASP A 31 57.042 -2.836 -6.370 1.00 0.45 O ATOM 477 CB ASP A 31 54.909 -5.045 -7.575 1.00 0.35 C ATOM 478 CG ASP A 31 53.566 -4.533 -8.099 1.00 0.90 C ATOM 479 OD1 ASP A 31 53.248 -4.825 -9.240 1.00 1.60 O ATOM 480 OD2 ASP A 31 52.880 -3.856 -7.351 1.00 1.60 O ATOM 0 H ASP A 31 57.202 -5.787 -7.381 1.00 0.31 H new ATOM 0 HA ASP A 31 55.841 -3.808 -9.108 1.00 0.33 H new ATOM 0 HB2 ASP A 31 55.071 -6.072 -7.902 1.00 0.35 H new ATOM 0 HB3 ASP A 31 54.906 -5.054 -6.485 1.00 0.35 H new ATOM 485 N GLU A 32 55.334 -1.921 -7.405 1.00 0.20 N ATOM 486 CA GLU A 32 55.427 -0.679 -6.571 1.00 0.17 C ATOM 487 C GLU A 32 54.035 -0.336 -6.034 1.00 0.17 C ATOM 488 O GLU A 32 53.041 -0.852 -6.511 1.00 0.23 O ATOM 489 CB GLU A 32 55.951 0.434 -7.497 1.00 0.19 C ATOM 490 CG GLU A 32 57.106 -0.073 -8.373 1.00 0.25 C ATOM 491 CD GLU A 32 56.544 -0.684 -9.658 1.00 0.52 C ATOM 492 OE1 GLU A 32 56.023 0.065 -10.468 1.00 1.23 O ATOM 493 OE2 GLU A 32 56.643 -1.890 -9.810 1.00 1.30 O ATOM 0 H GLU A 32 54.587 -1.922 -8.100 1.00 0.20 H new ATOM 0 HA GLU A 32 56.094 -0.804 -5.718 1.00 0.17 H new ATOM 0 HB2 GLU A 32 55.141 0.795 -8.131 1.00 0.19 H new ATOM 0 HB3 GLU A 32 56.289 1.280 -6.899 1.00 0.19 H new ATOM 0 HG2 GLU A 32 57.781 0.748 -8.614 1.00 0.25 H new ATOM 0 HG3 GLU A 32 57.689 -0.816 -7.829 1.00 0.25 H new ATOM 500 N TYR A 33 53.952 0.491 -5.020 1.00 0.17 N ATOM 501 CA TYR A 33 52.622 0.816 -4.428 1.00 0.18 C ATOM 502 C TYR A 33 52.444 2.325 -4.251 1.00 0.18 C ATOM 503 O TYR A 33 53.223 3.123 -4.736 1.00 0.20 O ATOM 504 CB TYR A 33 52.626 0.144 -3.048 1.00 0.21 C ATOM 505 CG TYR A 33 53.207 -1.250 -3.132 1.00 0.22 C ATOM 506 CD1 TYR A 33 52.483 -2.277 -3.745 1.00 1.21 C ATOM 507 CD2 TYR A 33 54.481 -1.500 -2.614 1.00 1.25 C ATOM 508 CE1 TYR A 33 53.035 -3.556 -3.841 1.00 1.21 C ATOM 509 CE2 TYR A 33 55.031 -2.779 -2.706 1.00 1.27 C ATOM 510 CZ TYR A 33 54.309 -3.806 -3.320 1.00 0.28 C ATOM 511 OH TYR A 33 54.854 -5.062 -3.417 1.00 0.32 O ATOM 0 H TYR A 33 54.748 0.953 -4.579 1.00 0.17 H new ATOM 0 HA TYR A 33 51.812 0.472 -5.071 1.00 0.18 H new ATOM 0 HB2 TYR A 33 53.208 0.744 -2.348 1.00 0.21 H new ATOM 0 HB3 TYR A 33 51.609 0.096 -2.659 1.00 0.21 H new ATOM 0 HD1 TYR A 33 51.498 -2.081 -4.144 1.00 1.21 H new ATOM 0 HD2 TYR A 33 55.039 -0.704 -2.143 1.00 1.25 H new ATOM 0 HE1 TYR A 33 52.479 -4.351 -4.317 1.00 1.21 H new ATOM 0 HE2 TYR A 33 56.014 -2.975 -2.303 1.00 1.27 H new ATOM 0 HH TYR A 33 54.885 -5.333 -4.358 1.00 0.32 H new ATOM 521 N PHE A 34 51.419 2.705 -3.534 1.00 0.18 N ATOM 522 CA PHE A 34 51.154 4.150 -3.278 1.00 0.19 C ATOM 523 C PHE A 34 51.129 4.405 -1.771 1.00 0.20 C ATOM 524 O PHE A 34 50.378 3.783 -1.044 1.00 0.22 O ATOM 525 CB PHE A 34 49.780 4.418 -3.879 1.00 0.21 C ATOM 526 CG PHE A 34 49.930 4.849 -5.318 1.00 0.24 C ATOM 527 CD1 PHE A 34 50.123 3.889 -6.319 1.00 1.23 C ATOM 528 CD2 PHE A 34 49.879 6.207 -5.652 1.00 1.24 C ATOM 529 CE1 PHE A 34 50.263 4.288 -7.653 1.00 1.24 C ATOM 530 CE2 PHE A 34 50.019 6.606 -6.986 1.00 1.26 C ATOM 531 CZ PHE A 34 50.211 5.646 -7.987 1.00 0.34 C ATOM 0 H PHE A 34 50.746 2.066 -3.110 1.00 0.18 H new ATOM 0 HA PHE A 34 51.918 4.796 -3.711 1.00 0.19 H new ATOM 0 HB2 PHE A 34 49.165 3.520 -3.820 1.00 0.21 H new ATOM 0 HB3 PHE A 34 49.268 5.193 -3.309 1.00 0.21 H new ATOM 0 HD1 PHE A 34 50.164 2.841 -6.062 1.00 1.23 H new ATOM 0 HD2 PHE A 34 49.732 6.948 -4.880 1.00 1.24 H new ATOM 0 HE1 PHE A 34 50.411 3.548 -8.425 1.00 1.24 H new ATOM 0 HE2 PHE A 34 49.979 7.654 -7.243 1.00 1.26 H new ATOM 0 HZ PHE A 34 50.319 5.953 -9.017 1.00 0.34 H new ATOM 541 N ILE A 35 51.947 5.308 -1.300 1.00 0.22 N ATOM 542 CA ILE A 35 51.992 5.599 0.168 1.00 0.25 C ATOM 543 C ILE A 35 50.973 6.672 0.553 1.00 0.31 C ATOM 544 O ILE A 35 50.884 7.715 -0.067 1.00 0.51 O ATOM 545 CB ILE A 35 53.416 6.101 0.438 1.00 0.28 C ATOM 546 CG1 ILE A 35 54.450 5.061 -0.021 1.00 0.28 C ATOM 547 CG2 ILE A 35 53.595 6.369 1.937 1.00 0.34 C ATOM 548 CD1 ILE A 35 54.232 3.729 0.706 1.00 0.32 C ATOM 0 H ILE A 35 52.589 5.860 -1.869 1.00 0.22 H new ATOM 0 HA ILE A 35 51.746 4.714 0.754 1.00 0.25 H new ATOM 0 HB ILE A 35 53.570 7.024 -0.122 1.00 0.28 H new ATOM 0 HG12 ILE A 35 54.371 4.911 -1.098 1.00 0.28 H new ATOM 0 HG13 ILE A 35 55.457 5.429 0.176 1.00 0.28 H new ATOM 0 HG21 ILE A 35 54.608 6.725 2.124 1.00 0.34 H new ATOM 0 HG22 ILE A 35 52.879 7.125 2.260 1.00 0.34 H new ATOM 0 HG23 ILE A 35 53.426 5.448 2.494 1.00 0.34 H new ATOM 0 HD11 ILE A 35 54.973 3.005 0.368 1.00 0.32 H new ATOM 0 HD12 ILE A 35 54.335 3.880 1.781 1.00 0.32 H new ATOM 0 HD13 ILE A 35 53.232 3.354 0.487 1.00 0.32 H new ATOM 560 N LEU A 36 50.220 6.422 1.591 1.00 0.34 N ATOM 561 CA LEU A 36 49.213 7.417 2.059 1.00 0.40 C ATOM 562 C LEU A 36 49.609 7.951 3.443 1.00 0.45 C ATOM 563 O LEU A 36 49.191 9.022 3.843 1.00 0.54 O ATOM 564 CB LEU A 36 47.894 6.647 2.143 1.00 0.50 C ATOM 565 CG LEU A 36 47.343 6.409 0.735 1.00 0.89 C ATOM 566 CD1 LEU A 36 47.775 5.025 0.244 1.00 1.32 C ATOM 567 CD2 LEU A 36 45.814 6.483 0.766 1.00 1.40 C ATOM 0 H LEU A 36 50.260 5.563 2.139 1.00 0.34 H new ATOM 0 HA LEU A 36 49.139 8.274 1.390 1.00 0.40 H new ATOM 0 HB2 LEU A 36 48.050 5.694 2.648 1.00 0.50 H new ATOM 0 HB3 LEU A 36 47.172 7.208 2.736 1.00 0.50 H new ATOM 0 HG LEU A 36 47.731 7.172 0.060 1.00 0.89 H new ATOM 0 HD11 LEU A 36 47.382 4.856 -0.759 1.00 1.32 H new ATOM 0 HD12 LEU A 36 48.863 4.970 0.222 1.00 1.32 H new ATOM 0 HD13 LEU A 36 47.387 4.262 0.919 1.00 1.32 H new ATOM 0 HD21 LEU A 36 45.421 6.314 -0.237 1.00 1.40 H new ATOM 0 HD22 LEU A 36 45.426 5.720 1.441 1.00 1.40 H new ATOM 0 HD23 LEU A 36 45.504 7.468 1.115 1.00 1.40 H new ATOM 579 N GLU A 37 50.409 7.211 4.179 1.00 0.49 N ATOM 580 CA GLU A 37 50.827 7.671 5.537 1.00 0.62 C ATOM 581 C GLU A 37 52.356 7.721 5.646 1.00 0.64 C ATOM 582 O GLU A 37 53.059 7.727 4.656 1.00 1.16 O ATOM 583 CB GLU A 37 50.254 6.631 6.501 1.00 0.99 C ATOM 584 CG GLU A 37 49.706 7.331 7.748 1.00 1.62 C ATOM 585 CD GLU A 37 48.445 6.608 8.228 1.00 2.10 C ATOM 586 OE1 GLU A 37 47.680 6.171 7.385 1.00 2.35 O ATOM 587 OE2 GLU A 37 48.267 6.505 9.431 1.00 2.82 O ATOM 0 H GLU A 37 50.788 6.308 3.894 1.00 0.49 H new ATOM 0 HA GLU A 37 50.467 8.676 5.756 1.00 0.62 H new ATOM 0 HB2 GLU A 37 49.461 6.065 6.012 1.00 0.99 H new ATOM 0 HB3 GLU A 37 51.028 5.917 6.783 1.00 0.99 H new ATOM 0 HG2 GLU A 37 50.459 7.334 8.536 1.00 1.62 H new ATOM 0 HG3 GLU A 37 49.477 8.372 7.522 1.00 1.62 H new ATOM 594 N GLU A 38 52.864 7.756 6.854 1.00 0.70 N ATOM 595 CA GLU A 38 54.338 7.811 7.091 1.00 1.04 C ATOM 596 C GLU A 38 54.552 7.891 8.597 1.00 1.17 C ATOM 597 O GLU A 38 55.340 8.676 9.089 1.00 1.90 O ATOM 598 CB GLU A 38 54.848 9.092 6.409 1.00 1.60 C ATOM 599 CG GLU A 38 54.072 10.312 6.925 1.00 1.85 C ATOM 600 CD GLU A 38 55.035 11.483 7.137 1.00 2.50 C ATOM 601 OE1 GLU A 38 56.038 11.286 7.802 1.00 2.95 O ATOM 602 OE2 GLU A 38 54.752 12.556 6.630 1.00 3.08 O ATOM 0 H GLU A 38 52.303 7.748 7.706 1.00 0.70 H new ATOM 0 HA GLU A 38 54.865 6.943 6.695 1.00 1.04 H new ATOM 0 HB2 GLU A 38 55.912 9.219 6.606 1.00 1.60 H new ATOM 0 HB3 GLU A 38 54.732 9.008 5.328 1.00 1.60 H new ATOM 0 HG2 GLU A 38 53.297 10.591 6.211 1.00 1.85 H new ATOM 0 HG3 GLU A 38 53.570 10.067 7.861 1.00 1.85 H new ATOM 609 N SER A 39 53.814 7.096 9.325 1.00 0.93 N ATOM 610 CA SER A 39 53.908 7.106 10.815 1.00 1.38 C ATOM 611 C SER A 39 55.349 6.899 11.277 1.00 1.45 C ATOM 612 O SER A 39 56.276 6.900 10.488 1.00 2.00 O ATOM 613 CB SER A 39 53.036 5.937 11.269 1.00 1.66 C ATOM 614 OG SER A 39 51.680 6.208 10.938 1.00 2.04 O ATOM 0 H SER A 39 53.140 6.431 8.945 1.00 0.93 H new ATOM 0 HA SER A 39 53.583 8.059 11.233 1.00 1.38 H new ATOM 0 HB2 SER A 39 53.363 5.015 10.787 1.00 1.66 H new ATOM 0 HB3 SER A 39 53.138 5.788 12.344 1.00 1.66 H new ATOM 0 HG SER A 39 51.117 5.459 11.226 1.00 2.04 H new ATOM 620 N ASN A 40 55.539 6.711 12.554 1.00 1.74 N ATOM 621 CA ASN A 40 56.912 6.499 13.085 1.00 1.95 C ATOM 622 C ASN A 40 57.281 5.012 13.063 1.00 1.53 C ATOM 623 O ASN A 40 58.109 4.573 13.839 1.00 2.05 O ATOM 624 CB ASN A 40 56.861 7.012 14.525 1.00 2.73 C ATOM 625 CG ASN A 40 56.647 8.527 14.521 1.00 3.31 C ATOM 626 OD1 ASN A 40 57.014 9.203 13.580 1.00 3.78 O ATOM 627 ND2 ASN A 40 56.062 9.094 15.541 1.00 3.85 N ATOM 0 H ASN A 40 54.798 6.695 13.254 1.00 1.74 H new ATOM 0 HA ASN A 40 57.663 7.016 12.487 1.00 1.95 H new ATOM 0 HB2 ASN A 40 56.053 6.522 15.068 1.00 2.73 H new ATOM 0 HB3 ASN A 40 57.788 6.767 15.043 1.00 2.73 H new ATOM 0 HD21 ASN A 40 55.913 10.103 15.548 1.00 3.85 H new ATOM 0 HD22 ASN A 40 55.753 8.528 16.331 1.00 3.85 H new ATOM 634 N LEU A 41 56.688 4.229 12.183 1.00 0.89 N ATOM 635 CA LEU A 41 57.046 2.776 12.145 1.00 1.11 C ATOM 636 C LEU A 41 57.292 2.302 10.700 1.00 0.77 C ATOM 637 O LEU A 41 56.830 2.929 9.767 1.00 0.93 O ATOM 638 CB LEU A 41 55.867 2.022 12.770 1.00 1.73 C ATOM 639 CG LEU A 41 54.565 2.366 12.040 1.00 2.20 C ATOM 640 CD1 LEU A 41 53.678 1.123 11.973 1.00 2.93 C ATOM 641 CD2 LEU A 41 53.830 3.470 12.803 1.00 2.84 C ATOM 0 H LEU A 41 55.987 4.529 11.505 1.00 0.89 H new ATOM 0 HA LEU A 41 57.969 2.590 12.694 1.00 1.11 H new ATOM 0 HB2 LEU A 41 56.046 0.948 12.720 1.00 1.73 H new ATOM 0 HB3 LEU A 41 55.779 2.282 13.825 1.00 1.73 H new ATOM 0 HG LEU A 41 54.793 2.709 11.031 1.00 2.20 H new ATOM 0 HD11 LEU A 41 52.751 1.365 11.454 1.00 2.93 H new ATOM 0 HD12 LEU A 41 54.200 0.332 11.434 1.00 2.93 H new ATOM 0 HD13 LEU A 41 53.450 0.784 12.983 1.00 2.93 H new ATOM 0 HD21 LEU A 41 52.903 3.716 12.284 1.00 2.84 H new ATOM 0 HD22 LEU A 41 53.601 3.125 13.811 1.00 2.84 H new ATOM 0 HD23 LEU A 41 54.461 4.357 12.858 1.00 2.84 H new ATOM 653 N PRO A 42 58.027 1.208 10.551 1.00 0.59 N ATOM 654 CA PRO A 42 58.331 0.677 9.198 1.00 0.62 C ATOM 655 C PRO A 42 57.048 0.340 8.432 1.00 0.53 C ATOM 656 O PRO A 42 56.966 0.538 7.234 1.00 0.80 O ATOM 657 CB PRO A 42 59.129 -0.597 9.505 1.00 0.86 C ATOM 658 CG PRO A 42 59.245 -0.757 11.031 1.00 0.94 C ATOM 659 CD PRO A 42 58.589 0.448 11.704 1.00 0.80 C ATOM 0 HA PRO A 42 58.867 1.389 8.570 1.00 0.62 H new ATOM 0 HB2 PRO A 42 58.634 -1.466 9.072 1.00 0.86 H new ATOM 0 HB3 PRO A 42 60.120 -0.538 9.056 1.00 0.86 H new ATOM 0 HG2 PRO A 42 58.760 -1.679 11.352 1.00 0.94 H new ATOM 0 HG3 PRO A 42 60.292 -0.829 11.324 1.00 0.94 H new ATOM 0 HD2 PRO A 42 57.812 0.145 12.406 1.00 0.80 H new ATOM 0 HD3 PRO A 42 59.312 1.041 12.265 1.00 0.80 H new ATOM 667 N TRP A 43 56.057 -0.182 9.107 1.00 0.39 N ATOM 668 CA TRP A 43 54.787 -0.551 8.411 1.00 0.32 C ATOM 669 C TRP A 43 53.934 0.697 8.173 1.00 0.31 C ATOM 670 O TRP A 43 53.613 1.425 9.093 1.00 0.50 O ATOM 671 CB TRP A 43 54.063 -1.512 9.360 1.00 0.37 C ATOM 672 CG TRP A 43 54.933 -2.679 9.698 1.00 0.42 C ATOM 673 CD1 TRP A 43 55.765 -2.713 10.748 1.00 0.51 C ATOM 674 CD2 TRP A 43 55.063 -3.967 9.025 1.00 0.44 C ATOM 675 NE1 TRP A 43 56.411 -3.935 10.776 1.00 0.58 N ATOM 676 CE2 TRP A 43 56.011 -4.745 9.732 1.00 0.53 C ATOM 677 CE3 TRP A 43 54.463 -4.531 7.885 1.00 0.43 C ATOM 678 CZ2 TRP A 43 56.350 -6.036 9.325 1.00 0.57 C ATOM 679 CZ3 TRP A 43 54.801 -5.830 7.473 1.00 0.49 C ATOM 680 CH2 TRP A 43 55.742 -6.581 8.191 1.00 0.54 C ATOM 0 H TRP A 43 56.072 -0.369 10.110 1.00 0.39 H new ATOM 0 HA TRP A 43 54.975 -1.006 7.439 1.00 0.32 H new ATOM 0 HB2 TRP A 43 53.781 -0.986 10.272 1.00 0.37 H new ATOM 0 HB3 TRP A 43 53.141 -1.862 8.896 1.00 0.37 H new ATOM 0 HD1 TRP A 43 55.908 -1.913 11.459 1.00 0.51 H new ATOM 0 HE1 TRP A 43 57.098 -4.205 11.480 1.00 0.58 H new ATOM 0 HE3 TRP A 43 53.738 -3.961 7.323 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 57.076 -6.609 9.882 1.00 0.57 H new ATOM 0 HZ3 TRP A 43 54.333 -6.254 6.597 1.00 0.49 H new ATOM 0 HH2 TRP A 43 55.997 -7.580 7.868 1.00 0.54 H new ATOM 691 N TRP A 44 53.568 0.946 6.943 1.00 0.29 N ATOM 692 CA TRP A 44 52.738 2.141 6.625 1.00 0.29 C ATOM 693 C TRP A 44 51.327 1.705 6.218 1.00 0.25 C ATOM 694 O TRP A 44 50.919 0.587 6.451 1.00 0.32 O ATOM 695 CB TRP A 44 53.419 2.779 5.412 1.00 0.38 C ATOM 696 CG TRP A 44 54.837 3.150 5.693 1.00 0.40 C ATOM 697 CD1 TRP A 44 55.360 3.523 6.888 1.00 0.55 C ATOM 698 CD2 TRP A 44 55.918 3.205 4.735 1.00 0.51 C ATOM 699 NE1 TRP A 44 56.711 3.788 6.711 1.00 0.76 N ATOM 700 CE2 TRP A 44 57.099 3.605 5.394 1.00 0.76 C ATOM 701 CE3 TRP A 44 55.975 2.937 3.360 1.00 0.51 C ATOM 702 CZ2 TRP A 44 58.306 3.738 4.703 1.00 0.98 C ATOM 703 CZ3 TRP A 44 57.176 3.068 2.659 1.00 0.72 C ATOM 704 CH2 TRP A 44 58.345 3.468 3.328 1.00 0.95 C ATOM 0 H TRP A 44 53.812 0.367 6.140 1.00 0.29 H new ATOM 0 HA TRP A 44 52.656 2.816 7.477 1.00 0.29 H new ATOM 0 HB2 TRP A 44 53.386 2.085 4.572 1.00 0.38 H new ATOM 0 HB3 TRP A 44 52.865 3.669 5.112 1.00 0.38 H new ATOM 0 HD1 TRP A 44 54.817 3.601 7.819 1.00 0.55 H new ATOM 0 HE1 TRP A 44 57.340 4.081 7.458 1.00 0.76 H new ATOM 0 HE3 TRP A 44 55.082 2.626 2.838 1.00 0.51 H new ATOM 0 HZ2 TRP A 44 59.201 4.046 5.223 1.00 0.98 H new ATOM 0 HZ3 TRP A 44 57.206 2.861 1.599 1.00 0.72 H new ATOM 0 HH2 TRP A 44 59.272 3.567 2.784 1.00 0.95 H new ATOM 715 N ARG A 45 50.608 2.579 5.567 1.00 0.26 N ATOM 716 CA ARG A 45 49.247 2.243 5.072 1.00 0.26 C ATOM 717 C ARG A 45 49.209 2.625 3.590 1.00 0.24 C ATOM 718 O ARG A 45 48.627 3.620 3.207 1.00 0.32 O ATOM 719 CB ARG A 45 48.288 3.109 5.890 1.00 0.34 C ATOM 720 CG ARG A 45 46.987 2.342 6.134 1.00 0.94 C ATOM 721 CD ARG A 45 46.188 3.033 7.242 1.00 1.13 C ATOM 722 NE ARG A 45 45.115 2.067 7.606 1.00 1.59 N ATOM 723 CZ ARG A 45 44.039 2.487 8.213 1.00 1.95 C ATOM 724 NH1 ARG A 45 44.129 3.032 9.396 1.00 2.33 N ATOM 725 NH2 ARG A 45 42.874 2.364 7.638 1.00 2.65 N ATOM 0 H ARG A 45 50.915 3.528 5.355 1.00 0.26 H new ATOM 0 HA ARG A 45 48.981 1.191 5.173 1.00 0.26 H new ATOM 0 HB2 ARG A 45 48.747 3.379 6.841 1.00 0.34 H new ATOM 0 HB3 ARG A 45 48.080 4.039 5.361 1.00 0.34 H new ATOM 0 HG2 ARG A 45 46.399 2.302 5.217 1.00 0.94 H new ATOM 0 HG3 ARG A 45 47.207 1.313 6.417 1.00 0.94 H new ATOM 0 HD2 ARG A 45 46.820 3.262 8.100 1.00 1.13 H new ATOM 0 HD3 ARG A 45 45.768 3.977 6.895 1.00 1.13 H new ATOM 0 HE ARG A 45 45.221 1.078 7.381 1.00 1.59 H new ATOM 0 HH11 ARG A 45 45.040 3.129 9.845 1.00 2.33 H new ATOM 0 HH12 ARG A 45 43.289 3.361 9.871 1.00 2.33 H new ATOM 0 HH21 ARG A 45 42.804 1.939 6.713 1.00 2.65 H new ATOM 0 HH22 ARG A 45 42.033 2.693 8.113 1.00 2.65 H new ATOM 739 N ALA A 46 49.873 1.856 2.766 1.00 0.19 N ATOM 740 CA ALA A 46 49.943 2.176 1.308 1.00 0.18 C ATOM 741 C ALA A 46 49.055 1.226 0.502 1.00 0.19 C ATOM 742 O ALA A 46 48.739 0.137 0.942 1.00 0.26 O ATOM 743 CB ALA A 46 51.427 1.980 0.946 1.00 0.17 C ATOM 0 H ALA A 46 50.374 1.012 3.043 1.00 0.19 H new ATOM 0 HA ALA A 46 49.591 3.183 1.084 1.00 0.18 H new ATOM 0 HB1 ALA A 46 51.575 2.194 -0.113 1.00 0.17 H new ATOM 0 HB2 ALA A 46 52.039 2.657 1.542 1.00 0.17 H new ATOM 0 HB3 ALA A 46 51.719 0.950 1.152 1.00 0.17 H new ATOM 749 N ARG A 47 48.650 1.633 -0.678 1.00 0.18 N ATOM 750 CA ARG A 47 47.782 0.755 -1.517 1.00 0.19 C ATOM 751 C ARG A 47 48.557 0.230 -2.721 1.00 0.20 C ATOM 752 O ARG A 47 49.562 0.788 -3.114 1.00 0.22 O ATOM 753 CB ARG A 47 46.637 1.640 -1.996 1.00 0.21 C ATOM 754 CG ARG A 47 45.743 2.016 -0.817 1.00 0.23 C ATOM 755 CD ARG A 47 45.211 3.444 -1.000 1.00 0.39 C ATOM 756 NE ARG A 47 43.739 3.291 -1.167 1.00 1.15 N ATOM 757 CZ ARG A 47 43.089 4.079 -1.978 1.00 1.49 C ATOM 758 NH1 ARG A 47 43.320 5.363 -1.965 1.00 2.10 N ATOM 759 NH2 ARG A 47 42.208 3.582 -2.803 1.00 2.05 N ATOM 0 H ARG A 47 48.884 2.535 -1.093 1.00 0.18 H new ATOM 0 HA ARG A 47 47.428 -0.107 -0.951 1.00 0.19 H new ATOM 0 HB2 ARG A 47 47.033 2.541 -2.465 1.00 0.21 H new ATOM 0 HB3 ARG A 47 46.054 1.117 -2.754 1.00 0.21 H new ATOM 0 HG2 ARG A 47 44.911 1.315 -0.742 1.00 0.23 H new ATOM 0 HG3 ARG A 47 46.305 1.944 0.114 1.00 0.23 H new ATOM 0 HD2 ARG A 47 45.447 4.066 -0.137 1.00 0.39 H new ATOM 0 HD3 ARG A 47 45.659 3.923 -1.871 1.00 0.39 H new ATOM 0 HE ARG A 47 43.239 2.570 -0.647 1.00 1.15 H new ATOM 0 HH11 ARG A 47 44.009 5.751 -1.321 1.00 2.10 H new ATOM 0 HH12 ARG A 47 42.812 5.979 -2.599 1.00 2.10 H new ATOM 0 HH21 ARG A 47 42.028 2.578 -2.813 1.00 2.05 H new ATOM 0 HH22 ARG A 47 41.699 4.198 -3.438 1.00 2.05 H new ATOM 773 N ASP A 48 48.086 -0.834 -3.311 1.00 0.23 N ATOM 774 CA ASP A 48 48.778 -1.405 -4.497 1.00 0.26 C ATOM 775 C ASP A 48 48.083 -0.943 -5.787 1.00 0.28 C ATOM 776 O ASP A 48 47.472 0.109 -5.826 1.00 0.30 O ATOM 777 CB ASP A 48 48.671 -2.925 -4.309 1.00 0.31 C ATOM 778 CG ASP A 48 47.203 -3.377 -4.353 1.00 0.35 C ATOM 779 OD1 ASP A 48 46.337 -2.560 -4.084 1.00 1.12 O ATOM 780 OD2 ASP A 48 46.972 -4.536 -4.656 1.00 1.14 O ATOM 0 H ASP A 48 47.246 -1.334 -3.019 1.00 0.23 H new ATOM 0 HA ASP A 48 49.816 -1.084 -4.581 1.00 0.26 H new ATOM 0 HB2 ASP A 48 49.237 -3.433 -5.090 1.00 0.31 H new ATOM 0 HB3 ASP A 48 49.116 -3.211 -3.356 1.00 0.31 H new ATOM 785 N LYS A 49 48.171 -1.721 -6.837 1.00 0.34 N ATOM 786 CA LYS A 49 47.516 -1.331 -8.121 1.00 0.41 C ATOM 787 C LYS A 49 46.141 -1.995 -8.238 1.00 0.45 C ATOM 788 O LYS A 49 45.722 -2.384 -9.312 1.00 0.70 O ATOM 789 CB LYS A 49 48.454 -1.842 -9.216 1.00 0.51 C ATOM 790 CG LYS A 49 49.732 -1.000 -9.229 1.00 1.09 C ATOM 791 CD LYS A 49 50.234 -0.853 -10.668 1.00 1.47 C ATOM 792 CE LYS A 49 49.687 0.443 -11.269 1.00 2.09 C ATOM 793 NZ LYS A 49 49.816 0.267 -12.743 1.00 2.73 N ATOM 0 H LYS A 49 48.669 -2.611 -6.859 1.00 0.34 H new ATOM 0 HA LYS A 49 47.355 -0.255 -8.192 1.00 0.41 H new ATOM 0 HB2 LYS A 49 48.698 -2.890 -9.040 1.00 0.51 H new ATOM 0 HB3 LYS A 49 47.961 -1.788 -10.186 1.00 0.51 H new ATOM 0 HG2 LYS A 49 49.537 -0.018 -8.799 1.00 1.09 H new ATOM 0 HG3 LYS A 49 50.497 -1.472 -8.612 1.00 1.09 H new ATOM 0 HD2 LYS A 49 51.324 -0.843 -10.685 1.00 1.47 H new ATOM 0 HD3 LYS A 49 49.914 -1.707 -11.265 1.00 1.47 H new ATOM 0 HE2 LYS A 49 48.649 0.605 -10.980 1.00 2.09 H new ATOM 0 HE3 LYS A 49 50.253 1.308 -10.923 1.00 2.09 H new ATOM 0 HZ1 LYS A 49 49.461 1.116 -13.226 1.00 2.73 H new ATOM 0 HZ2 LYS A 49 50.816 0.121 -12.989 1.00 2.73 H new ATOM 0 HZ3 LYS A 49 49.262 -0.560 -13.044 1.00 2.73 H new ATOM 807 N ASN A 50 45.438 -2.122 -7.141 1.00 0.54 N ATOM 808 CA ASN A 50 44.091 -2.752 -7.177 1.00 0.64 C ATOM 809 C ASN A 50 43.090 -1.939 -6.345 1.00 0.89 C ATOM 810 O ASN A 50 42.062 -2.445 -5.937 1.00 1.10 O ATOM 811 CB ASN A 50 44.287 -4.143 -6.572 1.00 0.69 C ATOM 812 CG ASN A 50 44.675 -5.131 -7.674 1.00 0.73 C ATOM 813 OD1 ASN A 50 45.228 -4.745 -8.685 1.00 1.20 O ATOM 814 ND2 ASN A 50 44.406 -6.399 -7.521 1.00 1.40 N ATOM 0 H ASN A 50 45.744 -1.813 -6.218 1.00 0.54 H new ATOM 0 HA ASN A 50 43.690 -2.798 -8.189 1.00 0.64 H new ATOM 0 HB2 ASN A 50 45.063 -4.112 -5.807 1.00 0.69 H new ATOM 0 HB3 ASN A 50 43.370 -4.470 -6.082 1.00 0.69 H new ATOM 0 HD21 ASN A 50 44.660 -7.066 -8.250 1.00 1.40 H new ATOM 0 HD22 ASN A 50 43.942 -6.723 -6.673 1.00 1.40 H new ATOM 821 N GLY A 51 43.381 -0.684 -6.095 1.00 1.09 N ATOM 822 CA GLY A 51 42.446 0.162 -5.294 1.00 1.40 C ATOM 823 C GLY A 51 42.279 -0.432 -3.893 1.00 1.02 C ATOM 824 O GLY A 51 41.241 -0.293 -3.272 1.00 1.23 O ATOM 0 H GLY A 51 44.227 -0.211 -6.412 1.00 1.09 H new ATOM 0 HA2 GLY A 51 42.831 1.179 -5.224 1.00 1.40 H new ATOM 0 HA3 GLY A 51 41.478 0.221 -5.791 1.00 1.40 H new ATOM 828 N GLN A 52 43.292 -1.092 -3.394 1.00 0.55 N ATOM 829 CA GLN A 52 43.201 -1.700 -2.033 1.00 0.39 C ATOM 830 C GLN A 52 44.313 -1.156 -1.132 1.00 0.32 C ATOM 831 O GLN A 52 45.433 -0.960 -1.565 1.00 0.35 O ATOM 832 CB GLN A 52 43.381 -3.200 -2.260 1.00 0.59 C ATOM 833 CG GLN A 52 42.015 -3.850 -2.489 1.00 0.65 C ATOM 834 CD GLN A 52 42.018 -5.265 -1.908 1.00 1.26 C ATOM 835 OE1 GLN A 52 42.563 -5.497 -0.847 1.00 2.06 O ATOM 836 NE2 GLN A 52 41.429 -6.228 -2.562 1.00 1.78 N ATOM 0 H GLN A 52 44.181 -1.236 -3.872 1.00 0.55 H new ATOM 0 HA GLN A 52 42.256 -1.471 -1.541 1.00 0.39 H new ATOM 0 HB2 GLN A 52 44.027 -3.373 -3.121 1.00 0.59 H new ATOM 0 HB3 GLN A 52 43.871 -3.653 -1.398 1.00 0.59 H new ATOM 0 HG2 GLN A 52 41.233 -3.254 -2.018 1.00 0.65 H new ATOM 0 HG3 GLN A 52 41.791 -3.884 -3.555 1.00 0.65 H new ATOM 0 HE21 GLN A 52 40.971 -6.034 -3.453 1.00 1.78 H new ATOM 0 HE22 GLN A 52 41.426 -7.175 -2.183 1.00 1.78 H new ATOM 845 N GLU A 53 44.009 -0.915 0.118 1.00 0.32 N ATOM 846 CA GLU A 53 45.044 -0.386 1.059 1.00 0.29 C ATOM 847 C GLU A 53 45.436 -1.461 2.073 1.00 0.25 C ATOM 848 O GLU A 53 44.654 -2.337 2.394 1.00 0.28 O ATOM 849 CB GLU A 53 44.384 0.808 1.762 1.00 0.39 C ATOM 850 CG GLU A 53 43.109 0.357 2.482 1.00 1.25 C ATOM 851 CD GLU A 53 42.682 1.428 3.487 1.00 1.61 C ATOM 852 OE1 GLU A 53 42.302 2.502 3.051 1.00 2.01 O ATOM 853 OE2 GLU A 53 42.744 1.157 4.675 1.00 2.26 O ATOM 0 H GLU A 53 43.087 -1.062 0.529 1.00 0.32 H new ATOM 0 HA GLU A 53 45.957 -0.092 0.540 1.00 0.29 H new ATOM 0 HB2 GLU A 53 45.079 1.248 2.478 1.00 0.39 H new ATOM 0 HB3 GLU A 53 44.145 1.582 1.033 1.00 0.39 H new ATOM 0 HG2 GLU A 53 42.312 0.184 1.758 1.00 1.25 H new ATOM 0 HG3 GLU A 53 43.284 -0.589 2.995 1.00 1.25 H new ATOM 860 N GLY A 54 46.639 -1.395 2.582 1.00 0.22 N ATOM 861 CA GLY A 54 47.089 -2.405 3.580 1.00 0.23 C ATOM 862 C GLY A 54 48.397 -1.926 4.193 1.00 0.26 C ATOM 863 O GLY A 54 48.657 -0.741 4.237 1.00 0.49 O ATOM 0 H GLY A 54 47.330 -0.682 2.347 1.00 0.22 H new ATOM 0 HA2 GLY A 54 46.333 -2.536 4.354 1.00 0.23 H new ATOM 0 HA3 GLY A 54 47.227 -3.375 3.102 1.00 0.23 H new ATOM 867 N TYR A 55 49.222 -2.824 4.670 1.00 0.22 N ATOM 868 CA TYR A 55 50.506 -2.381 5.282 1.00 0.22 C ATOM 869 C TYR A 55 51.693 -2.612 4.342 1.00 0.22 C ATOM 870 O TYR A 55 51.708 -3.528 3.543 1.00 0.31 O ATOM 871 CB TYR A 55 50.654 -3.197 6.565 1.00 0.30 C ATOM 872 CG TYR A 55 49.841 -2.551 7.659 1.00 0.38 C ATOM 873 CD1 TYR A 55 50.396 -1.525 8.433 1.00 1.29 C ATOM 874 CD2 TYR A 55 48.530 -2.976 7.898 1.00 1.27 C ATOM 875 CE1 TYR A 55 49.640 -0.924 9.446 1.00 1.35 C ATOM 876 CE2 TYR A 55 47.773 -2.376 8.911 1.00 1.34 C ATOM 877 CZ TYR A 55 48.328 -1.350 9.685 1.00 0.69 C ATOM 878 OH TYR A 55 47.581 -0.758 10.683 1.00 0.87 O ATOM 0 H TYR A 55 49.063 -3.832 4.662 1.00 0.22 H new ATOM 0 HA TYR A 55 50.495 -1.310 5.483 1.00 0.22 H new ATOM 0 HB2 TYR A 55 50.317 -4.220 6.400 1.00 0.30 H new ATOM 0 HB3 TYR A 55 51.703 -3.250 6.858 1.00 0.30 H new ATOM 0 HD1 TYR A 55 51.408 -1.197 8.248 1.00 1.29 H new ATOM 0 HD2 TYR A 55 48.102 -3.767 7.301 1.00 1.27 H new ATOM 0 HE1 TYR A 55 50.068 -0.132 10.043 1.00 1.35 H new ATOM 0 HE2 TYR A 55 46.761 -2.705 9.095 1.00 1.34 H new ATOM 0 HH TYR A 55 46.693 -1.170 10.715 1.00 0.87 H new ATOM 888 N ILE A 56 52.685 -1.763 4.440 1.00 0.26 N ATOM 889 CA ILE A 56 53.893 -1.877 3.569 1.00 0.28 C ATOM 890 C ILE A 56 55.162 -1.630 4.428 1.00 0.26 C ATOM 891 O ILE A 56 55.434 -0.496 4.771 1.00 0.31 O ATOM 892 CB ILE A 56 53.687 -0.760 2.517 1.00 0.35 C ATOM 893 CG1 ILE A 56 52.829 -1.299 1.376 1.00 0.48 C ATOM 894 CG2 ILE A 56 55.015 -0.266 1.932 1.00 0.43 C ATOM 895 CD1 ILE A 56 51.354 -1.186 1.751 1.00 0.91 C ATOM 0 H ILE A 56 52.708 -0.984 5.098 1.00 0.26 H new ATOM 0 HA ILE A 56 54.020 -2.854 3.102 1.00 0.28 H new ATOM 0 HB ILE A 56 53.201 0.077 3.018 1.00 0.35 H new ATOM 0 HG12 ILE A 56 53.027 -0.739 0.462 1.00 0.48 H new ATOM 0 HG13 ILE A 56 53.085 -2.339 1.174 1.00 0.48 H new ATOM 0 HG21 ILE A 56 54.821 0.517 1.199 1.00 0.43 H new ATOM 0 HG22 ILE A 56 55.639 0.133 2.732 1.00 0.43 H new ATOM 0 HG23 ILE A 56 55.531 -1.096 1.449 1.00 0.43 H new ATOM 0 HD11 ILE A 56 50.741 -1.571 0.936 1.00 0.91 H new ATOM 0 HD12 ILE A 56 51.163 -1.766 2.654 1.00 0.91 H new ATOM 0 HD13 ILE A 56 51.103 -0.141 1.931 1.00 0.91 H new ATOM 907 N PRO A 57 55.916 -2.674 4.749 1.00 0.25 N ATOM 908 CA PRO A 57 57.146 -2.478 5.557 1.00 0.29 C ATOM 909 C PRO A 57 58.120 -1.553 4.815 1.00 0.28 C ATOM 910 O PRO A 57 58.461 -1.788 3.672 1.00 0.31 O ATOM 911 CB PRO A 57 57.709 -3.898 5.676 1.00 0.34 C ATOM 912 CG PRO A 57 56.777 -4.865 4.923 1.00 0.35 C ATOM 913 CD PRO A 57 55.601 -4.071 4.343 1.00 0.30 C ATOM 0 HA PRO A 57 56.969 -2.013 6.527 1.00 0.29 H new ATOM 0 HB2 PRO A 57 58.715 -3.941 5.259 1.00 0.34 H new ATOM 0 HB3 PRO A 57 57.786 -4.187 6.724 1.00 0.34 H new ATOM 0 HG2 PRO A 57 57.322 -5.369 4.125 1.00 0.35 H new ATOM 0 HG3 PRO A 57 56.413 -5.639 5.598 1.00 0.35 H new ATOM 0 HD2 PRO A 57 55.539 -4.173 3.260 1.00 0.30 H new ATOM 0 HD3 PRO A 57 54.647 -4.405 4.750 1.00 0.30 H new ATOM 921 N SER A 58 58.560 -0.500 5.457 1.00 0.34 N ATOM 922 CA SER A 58 59.506 0.460 4.796 1.00 0.38 C ATOM 923 C SER A 58 60.731 -0.272 4.236 1.00 0.37 C ATOM 924 O SER A 58 61.166 -0.011 3.130 1.00 0.46 O ATOM 925 CB SER A 58 59.927 1.430 5.900 1.00 0.48 C ATOM 926 OG SER A 58 60.792 2.416 5.354 1.00 1.29 O ATOM 0 H SER A 58 58.305 -0.260 6.415 1.00 0.34 H new ATOM 0 HA SER A 58 59.037 0.969 3.954 1.00 0.38 H new ATOM 0 HB2 SER A 58 59.048 1.903 6.339 1.00 0.48 H new ATOM 0 HB3 SER A 58 60.432 0.890 6.701 1.00 0.48 H new ATOM 0 HG SER A 58 60.313 2.929 4.670 1.00 1.29 H new ATOM 932 N ASN A 59 61.286 -1.182 4.992 1.00 0.39 N ATOM 933 CA ASN A 59 62.485 -1.934 4.511 1.00 0.44 C ATOM 934 C ASN A 59 62.131 -2.744 3.260 1.00 0.38 C ATOM 935 O ASN A 59 62.906 -2.849 2.329 1.00 0.44 O ATOM 936 CB ASN A 59 62.877 -2.848 5.686 1.00 0.53 C ATOM 937 CG ASN A 59 61.871 -3.996 5.864 1.00 0.50 C ATOM 938 OD1 ASN A 59 62.047 -5.063 5.310 1.00 1.14 O ATOM 939 ND2 ASN A 59 60.822 -3.818 6.619 1.00 1.18 N ATOM 0 H ASN A 59 60.961 -1.438 5.924 1.00 0.39 H new ATOM 0 HA ASN A 59 63.309 -1.279 4.227 1.00 0.44 H new ATOM 0 HB2 ASN A 59 63.872 -3.258 5.514 1.00 0.53 H new ATOM 0 HB3 ASN A 59 62.928 -2.262 6.603 1.00 0.53 H new ATOM 0 HD21 ASN A 59 60.150 -4.575 6.744 1.00 1.18 H new ATOM 0 HD22 ASN A 59 60.674 -2.922 7.084 1.00 1.18 H new ATOM 946 N TYR A 60 60.965 -3.323 3.256 1.00 0.32 N ATOM 947 CA TYR A 60 60.528 -4.151 2.088 1.00 0.30 C ATOM 948 C TYR A 60 60.350 -3.285 0.834 1.00 0.27 C ATOM 949 O TYR A 60 60.693 -3.697 -0.259 1.00 0.40 O ATOM 950 CB TYR A 60 59.187 -4.763 2.503 1.00 0.33 C ATOM 951 CG TYR A 60 59.405 -6.165 3.027 1.00 0.40 C ATOM 952 CD1 TYR A 60 59.755 -6.366 4.368 1.00 1.26 C ATOM 953 CD2 TYR A 60 59.255 -7.263 2.172 1.00 1.32 C ATOM 954 CE1 TYR A 60 59.954 -7.663 4.853 1.00 1.29 C ATOM 955 CE2 TYR A 60 59.453 -8.561 2.658 1.00 1.35 C ATOM 956 CZ TYR A 60 59.803 -8.761 3.998 1.00 0.59 C ATOM 957 OH TYR A 60 59.998 -10.041 4.477 1.00 0.70 O ATOM 0 H TYR A 60 60.287 -3.261 4.016 1.00 0.32 H new ATOM 0 HA TYR A 60 61.269 -4.911 1.840 1.00 0.30 H new ATOM 0 HB2 TYR A 60 58.717 -4.147 3.270 1.00 0.33 H new ATOM 0 HB3 TYR A 60 58.507 -4.785 1.651 1.00 0.33 H new ATOM 0 HD1 TYR A 60 59.871 -5.519 5.028 1.00 1.26 H new ATOM 0 HD2 TYR A 60 58.987 -7.109 1.137 1.00 1.32 H new ATOM 0 HE1 TYR A 60 60.224 -7.817 5.887 1.00 1.29 H new ATOM 0 HE2 TYR A 60 59.336 -9.408 1.998 1.00 1.35 H new ATOM 0 HH TYR A 60 59.853 -10.686 3.754 1.00 0.70 H new ATOM 967 N VAL A 61 59.810 -2.098 0.974 1.00 0.28 N ATOM 968 CA VAL A 61 59.607 -1.224 -0.227 1.00 0.24 C ATOM 969 C VAL A 61 60.650 -0.105 -0.280 1.00 0.26 C ATOM 970 O VAL A 61 61.395 0.115 0.655 1.00 0.33 O ATOM 971 CB VAL A 61 58.202 -0.630 -0.093 1.00 0.25 C ATOM 972 CG1 VAL A 61 57.166 -1.754 -0.142 1.00 0.27 C ATOM 973 CG2 VAL A 61 58.074 0.123 1.233 1.00 0.29 C ATOM 0 H VAL A 61 59.503 -1.698 1.861 1.00 0.28 H new ATOM 0 HA VAL A 61 59.715 -1.801 -1.146 1.00 0.24 H new ATOM 0 HB VAL A 61 58.030 0.064 -0.915 1.00 0.25 H new ATOM 0 HG11 VAL A 61 56.166 -1.331 -0.047 1.00 0.27 H new ATOM 0 HG12 VAL A 61 57.247 -2.283 -1.092 1.00 0.27 H new ATOM 0 HG13 VAL A 61 57.345 -2.450 0.677 1.00 0.27 H new ATOM 0 HG21 VAL A 61 57.071 0.542 1.318 1.00 0.29 H new ATOM 0 HG22 VAL A 61 58.252 -0.564 2.060 1.00 0.29 H new ATOM 0 HG23 VAL A 61 58.807 0.929 1.266 1.00 0.29 H new ATOM 983 N THR A 62 60.693 0.603 -1.378 1.00 0.25 N ATOM 984 CA THR A 62 61.669 1.721 -1.530 1.00 0.29 C ATOM 985 C THR A 62 61.016 2.848 -2.358 1.00 0.30 C ATOM 986 O THR A 62 59.890 3.217 -2.098 1.00 0.33 O ATOM 987 CB THR A 62 62.878 1.092 -2.239 1.00 0.31 C ATOM 988 OG1 THR A 62 63.882 2.081 -2.423 1.00 0.37 O ATOM 989 CG2 THR A 62 62.458 0.534 -3.601 1.00 0.29 C ATOM 0 H THR A 62 60.087 0.452 -2.184 1.00 0.25 H new ATOM 0 HA THR A 62 61.975 2.172 -0.586 1.00 0.29 H new ATOM 0 HB THR A 62 63.268 0.279 -1.627 1.00 0.31 H new ATOM 0 HG1 THR A 62 64.655 1.682 -2.874 1.00 0.37 H new ATOM 0 HG21 THR A 62 63.323 0.091 -4.095 1.00 0.29 H new ATOM 0 HG22 THR A 62 61.690 -0.227 -3.461 1.00 0.29 H new ATOM 0 HG23 THR A 62 62.062 1.340 -4.218 1.00 0.29 H new ATOM 997 N GLU A 63 61.692 3.398 -3.343 1.00 0.39 N ATOM 998 CA GLU A 63 61.073 4.488 -4.158 1.00 0.43 C ATOM 999 C GLU A 63 60.338 3.894 -5.362 1.00 0.41 C ATOM 1000 O GLU A 63 60.833 3.005 -6.025 1.00 0.63 O ATOM 1001 CB GLU A 63 62.243 5.360 -4.615 1.00 0.56 C ATOM 1002 CG GLU A 63 62.445 6.506 -3.622 1.00 0.97 C ATOM 1003 CD GLU A 63 63.612 7.382 -4.082 1.00 1.37 C ATOM 1004 OE1 GLU A 63 64.683 6.840 -4.301 1.00 1.77 O ATOM 1005 OE2 GLU A 63 63.414 8.579 -4.208 1.00 2.15 O ATOM 0 H GLU A 63 62.640 3.139 -3.614 1.00 0.39 H new ATOM 0 HA GLU A 63 60.340 5.062 -3.591 1.00 0.43 H new ATOM 0 HB2 GLU A 63 63.151 4.761 -4.685 1.00 0.56 H new ATOM 0 HB3 GLU A 63 62.046 5.758 -5.611 1.00 0.56 H new ATOM 0 HG2 GLU A 63 61.536 7.102 -3.549 1.00 0.97 H new ATOM 0 HG3 GLU A 63 62.646 6.108 -2.627 1.00 0.97 H new ATOM 1012 N ALA A 64 59.153 4.380 -5.643 1.00 0.40 N ATOM 1013 CA ALA A 64 58.356 3.848 -6.800 1.00 0.40 C ATOM 1014 C ALA A 64 59.201 3.793 -8.081 1.00 0.49 C ATOM 1015 O ALA A 64 59.074 2.880 -8.877 1.00 1.29 O ATOM 1016 CB ALA A 64 57.198 4.832 -6.972 1.00 0.50 C ATOM 0 H ALA A 64 58.698 5.127 -5.119 1.00 0.40 H new ATOM 0 HA ALA A 64 58.014 2.830 -6.613 1.00 0.40 H new ATOM 0 HB1 ALA A 64 56.568 4.511 -7.801 1.00 0.50 H new ATOM 0 HB2 ALA A 64 56.606 4.861 -6.057 1.00 0.50 H new ATOM 0 HB3 ALA A 64 57.593 5.826 -7.180 1.00 0.50 H new ATOM 1022 N GLU A 65 60.057 4.763 -8.283 1.00 1.04 N ATOM 1023 CA GLU A 65 60.909 4.772 -9.510 1.00 1.12 C ATOM 1024 C GLU A 65 62.325 5.247 -9.172 1.00 1.93 C ATOM 1025 O GLU A 65 62.528 6.015 -8.250 1.00 2.75 O ATOM 1026 CB GLU A 65 60.226 5.757 -10.459 1.00 2.09 C ATOM 1027 CG GLU A 65 58.986 5.101 -11.071 1.00 2.69 C ATOM 1028 CD GLU A 65 58.700 5.726 -12.438 1.00 3.81 C ATOM 1029 OE1 GLU A 65 58.559 6.936 -12.496 1.00 4.42 O ATOM 1030 OE2 GLU A 65 58.626 4.983 -13.402 1.00 4.38 O ATOM 0 H GLU A 65 60.202 5.550 -7.650 1.00 1.04 H new ATOM 0 HA GLU A 65 61.006 3.780 -9.951 1.00 1.12 H new ATOM 0 HB2 GLU A 65 59.943 6.661 -9.920 1.00 2.09 H new ATOM 0 HB3 GLU A 65 60.917 6.058 -11.246 1.00 2.09 H new ATOM 0 HG2 GLU A 65 59.144 4.028 -11.176 1.00 2.69 H new ATOM 0 HG3 GLU A 65 58.128 5.234 -10.412 1.00 2.69 H new ATOM 1037 N ASP A 66 63.303 4.792 -9.914 1.00 2.45 N ATOM 1038 CA ASP A 66 64.711 5.210 -9.647 1.00 3.62 C ATOM 1039 C ASP A 66 65.420 5.546 -10.962 1.00 4.04 C ATOM 1040 O ASP A 66 65.659 4.683 -11.786 1.00 4.53 O ATOM 1041 CB ASP A 66 65.365 3.999 -8.981 1.00 4.34 C ATOM 1042 CG ASP A 66 65.116 4.049 -7.473 1.00 5.28 C ATOM 1043 OD1 ASP A 66 63.988 4.309 -7.087 1.00 5.79 O ATOM 1044 OD2 ASP A 66 66.057 3.827 -6.729 1.00 5.79 O ATOM 0 H ASP A 66 63.185 4.147 -10.695 1.00 2.45 H new ATOM 0 HA ASP A 66 64.766 6.099 -9.019 1.00 3.62 H new ATOM 0 HB2 ASP A 66 64.957 3.078 -9.397 1.00 4.34 H new ATOM 0 HB3 ASP A 66 66.436 3.994 -9.183 1.00 4.34 H new ATOM 1049 N SER A 67 65.756 6.795 -11.162 1.00 4.33 N ATOM 1050 CA SER A 67 66.450 7.198 -12.422 1.00 5.11 C ATOM 1051 C SER A 67 67.964 7.024 -12.270 1.00 5.87 C ATOM 1052 O SER A 67 68.566 6.445 -13.160 1.00 6.32 O ATOM 1053 CB SER A 67 66.096 8.671 -12.615 1.00 5.27 C ATOM 1054 OG SER A 67 65.904 8.930 -14.000 1.00 5.64 O ATOM 1055 OXT SER A 67 68.494 7.472 -11.267 1.00 6.31 O ATOM 0 H SER A 67 65.579 7.555 -10.505 1.00 4.33 H new ATOM 0 HA SER A 67 66.145 6.591 -13.274 1.00 5.11 H new ATOM 0 HB2 SER A 67 65.191 8.915 -12.059 1.00 5.27 H new ATOM 0 HB3 SER A 67 66.892 9.303 -12.222 1.00 5.27 H new ATOM 0 HG SER A 67 65.675 9.874 -14.128 1.00 5.64 H new TER 1061 SER A 67 END