USER MOD reduce.3.24.130724 H: found=0, std=0, add=527, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 529 hydrogens (0 hets) HEADER COMPLEX (SIGNAL TRANSDUCTION/PEPTIDE) 09-NOV-95 1QWF TITLE C-SRC SH3 DOMAIN COMPLEXED WITH LIGAND VSL12 COMPND MOL_ID: 1; COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE TRANSFORMING PROTEIN SRC; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: SH3 DOMAIN; COMPND 5 SYNONYM: P60-SRC; COMPND 6 EC: 2.7.1.112; COMPND 7 ENGINEERED: YES; COMPND 8 MOL_ID: 2; COMPND 9 MOLECULE: VAL-SER-LEU-ALA-ARG-ARG-PRO-LEU-PRO-PRO-LEU-PRO; COMPND 0 CHAIN: B; COMPND 1 SYNONYM: VSL12; COMPND 2 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AVIAN SARCOMA VIRUS; SOURCE 3 ORGANISM_TAXID: 11876; SOURCE 4 GENE: CHICKEN; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PGEX-2T; SOURCE 8 EXPRESSION_SYSTEM_GENE: CHICKEN; SOURCE 9 OTHER_DETAILS: GST-FUSION; SOURCE 0 MOL_ID: 2 KEYWDS SRC SH3 DOMAIN, CLASS I LIGAND COMPLEX, COMPLEX (SIGNAL KEYWDS 2 TRANSDUCTION/PEPTIDE) COMPLEX EXPDTA SOLUTION NMR AUTHOR S.FENG,K.CHIYOSHI,R.J.RICKLES,S.L.SCHREIBER REVDAT 2 24-FEB-09 1QWF 1 VERSN REVDAT 1 08-MAR-96 1QWF 0 JRNL AUTH S.FENG,C.KASAHARA,R.J.RICKLES,S.L.SCHREIBER JRNL TITL SPECIFIC INTERACTIONS OUTSIDE THE PROLINE-RICH JRNL TITL 2 CORE OF TWO CLASSES OF SRC HOMOLOGY 3 LIGANDS. JRNL REF PROC.NATL.ACAD.SCI.USA V. 92 12408 1995 JRNL REFN ISSN 0027-8424 JRNL PMID 8618911 JRNL DOI 10.1073/PNAS.92.26.12408 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.YU,J.K.CHEN,S.FENG,D.C.DALGARNO,A.W.BRAUER, REMARK 1 AUTH 2 S.L.SCHREIBER REMARK 1 TITL STRUCTURAL BASIS FOR THE BINDING OF PROLINE-RICH REMARK 1 TITL 2 PEPTIDES TO SH3 DOMAINS REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 76 933 1994 REMARK 1 REFN ISSN 0092-8674 REMARK 1 REFERENCE 2 REMARK 1 AUTH S.FENG,J.K.CHEN,H.YU,J.A.SIMON,S.L.SCHREIBER REMARK 1 TITL TWO BINDING ORIENTATIONS FOR PEPTIDES TO THE SRC REMARK 1 TITL 2 SH3 DOMAIN: DEVELOPMENT OF A GENERAL MODEL FOR REMARK 1 TITL 3 SH3-LIGAND INTERACTIONS REMARK 1 REF SCIENCE V. 266 1241 1994 REMARK 1 REFN ISSN 0036-8075 REMARK 1 REFERENCE 3 REMARK 1 AUTH H.YU,M.K.ROSEN,T.B.SHIN,C.SEIDEL-DUGAN,J.S.BRUGGE, REMARK 1 AUTH 2 S.L.SCHREIBER REMARK 1 TITL SOLUTION STRUCTURE OF THE SH3 DOMAIN OF SRC AND REMARK 1 TITL 2 IDENTIFICATION OF ITS LIGAND-BINDING SITE REMARK 1 REF SCIENCE V. 258 1665 1992 REMARK 1 REFN ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1QWF 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) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 GLY A 1 REMARK 465 SER A 2 REMARK 465 HIS A 3 REMARK 465 MET A 4 REMARK 465 GLY A 5 REMARK 465 GLY A 6 REMARK 465 VAL A 7 REMARK 465 THR A 8 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 LEU A 13 -32.37 -39.48 REMARK 500 VAL A 35 -73.46 -120.44 REMARK 500 TYR A 55 177.91 -51.43 REMARK 500 SER B 72 -32.71 -160.67 REMARK 500 REMARK 500 REMARK: NULL DBREF 1QWF A 1 64 UNP P00525 SRC_AVISR 77 140 DBREF 1QWF B 71 82 PDB 1QWF 1QWF 71 82 SEQADV 1QWF SER A 2 UNP P00525 ALA 78 CONFLICT SEQADV 1QWF HIS A 3 UNP P00525 LEU 79 CONFLICT SEQADV 1QWF MET A 4 UNP P00525 ALA 80 CONFLICT SEQRES 1 A 64 GLY SER HIS MET GLY GLY VAL THR THR PHE VAL ALA LEU SEQRES 2 A 64 TYR ASP TYR GLU SER ARG THR GLU THR ASP LEU SER PHE SEQRES 3 A 64 LYS LYS GLY GLU ARG LEU GLN ILE VAL ASN ASN THR GLU SEQRES 4 A 64 GLY ASP TRP TRP LEU ALA HIS SER LEU THR THR GLY GLN SEQRES 5 A 64 THR GLY TYR ILE PRO SER ASN TYR VAL ALA PRO SER SEQRES 1 B 12 VAL SER LEU ALA ARG ARG PRO LEU PRO PRO LEU PRO HELIX 1 1 SER A 58 TYR A 60 5 3 SHEET 1 A 3 GLN A 52 PRO A 57 0 SHEET 2 A 3 TRP A 42 SER A 47 -1 N SER A 47 O GLN A 52 SHEET 3 A 3 GLN A 33 ASN A 36 -1 N ASN A 36 O LEU 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 Set 1.1: A 18 SER OG : rot 180:sc= 1.05 USER MOD Set 1.2: A 25 SER OG : rot -75:sc= 1.2 USER MOD Single : A 9 THR OG1 : rot 23:sc= 0.464 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 92:sc= -0.881! USER MOD Single : A 20 THR OG1 : rot -150:sc= 0.301 USER MOD Single : A 22 THR OG1 : rot 57:sc= 0.24 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.61 X(o=-0.61,f=-0.34) USER MOD Single : A 36 ASN : amide:sc= -0.347 K(o=-0.35,f=-1.5!) USER MOD Single : A 37 ASN : amide:sc= -0.818 K(o=-0.82,f=-6.7!) USER MOD Single : A 38 THR OG1 : rot -32:sc= 0.429 USER MOD Single : A 46 HIS : no HD1:sc= -2.35 X(o=-2.3,f=-2) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot -96:sc= -0.104! USER MOD Single : A 59 ASN : amide:sc= -15.4! C(o=-15!,f=-23!) USER MOD Single : A 60 TYR OH : rot -15:sc= 1.24 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : B 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 9 45.827 7.406 5.922 1.00 0.85 N ATOM 2 CA THR A 9 44.950 7.106 4.755 1.00 0.50 C ATOM 3 C THR A 9 45.700 7.419 3.459 1.00 0.43 C ATOM 4 O THR A 9 45.648 8.522 2.952 1.00 0.54 O ATOM 5 CB THR A 9 43.685 7.965 4.832 1.00 0.78 C ATOM 6 OG1 THR A 9 43.223 8.005 6.175 1.00 0.94 O ATOM 7 CG2 THR A 9 42.602 7.365 3.934 1.00 1.20 C ATOM 0 HA THR A 9 44.675 6.051 4.770 1.00 0.50 H new ATOM 0 HB THR A 9 43.911 8.977 4.495 1.00 0.78 H new ATOM 0 HG1 THR A 9 43.968 7.814 6.783 1.00 0.94 H new ATOM 0 HG21 THR A 9 41.702 7.978 3.990 1.00 1.20 H new ATOM 0 HG22 THR A 9 42.958 7.336 2.904 1.00 1.20 H new ATOM 0 HG23 THR A 9 42.373 6.353 4.267 1.00 1.20 H new ATOM 14 N PHE A 10 46.399 6.458 2.919 1.00 0.33 N ATOM 15 CA PHE A 10 47.151 6.704 1.656 1.00 0.29 C ATOM 16 C PHE A 10 46.505 5.912 0.516 1.00 0.29 C ATOM 17 O PHE A 10 45.778 4.964 0.740 1.00 0.36 O ATOM 18 CB PHE A 10 48.604 6.256 1.832 1.00 0.30 C ATOM 19 CG PHE A 10 49.423 7.406 2.370 1.00 0.32 C ATOM 20 CD1 PHE A 10 48.979 8.119 3.489 1.00 1.28 C ATOM 21 CD2 PHE A 10 50.625 7.761 1.746 1.00 1.21 C ATOM 22 CE1 PHE A 10 49.737 9.187 3.985 1.00 1.31 C ATOM 23 CE2 PHE A 10 51.382 8.829 2.240 1.00 1.21 C ATOM 24 CZ PHE A 10 50.938 9.542 3.360 1.00 0.39 C ATOM 0 H PHE A 10 46.482 5.514 3.297 1.00 0.33 H new ATOM 0 HA PHE A 10 47.126 7.767 1.418 1.00 0.29 H new ATOM 0 HB2 PHE A 10 48.654 5.408 2.515 1.00 0.30 H new ATOM 0 HB3 PHE A 10 49.011 5.921 0.878 1.00 0.30 H new ATOM 0 HD1 PHE A 10 48.052 7.846 3.970 1.00 1.28 H new ATOM 0 HD2 PHE A 10 50.968 7.210 0.883 1.00 1.21 H new ATOM 0 HE1 PHE A 10 49.395 9.737 4.850 1.00 1.31 H new ATOM 0 HE2 PHE A 10 52.308 9.103 1.757 1.00 1.21 H new ATOM 0 HZ PHE A 10 51.522 10.366 3.742 1.00 0.39 H new ATOM 34 N VAL A 11 46.767 6.291 -0.705 1.00 0.28 N ATOM 35 CA VAL A 11 46.170 5.560 -1.859 1.00 0.31 C ATOM 36 C VAL A 11 47.291 5.039 -2.759 1.00 0.27 C ATOM 37 O VAL A 11 48.121 5.790 -3.229 1.00 0.32 O ATOM 38 CB VAL A 11 45.272 6.507 -2.657 1.00 0.35 C ATOM 39 CG1 VAL A 11 44.391 5.695 -3.608 1.00 0.51 C ATOM 40 CG2 VAL A 11 44.386 7.299 -1.693 1.00 0.47 C ATOM 0 H VAL A 11 47.369 7.076 -0.954 1.00 0.28 H new ATOM 0 HA VAL A 11 45.575 4.723 -1.493 1.00 0.31 H new ATOM 0 HB VAL A 11 45.890 7.195 -3.234 1.00 0.35 H new ATOM 0 HG11 VAL A 11 43.751 6.370 -4.177 1.00 0.51 H new ATOM 0 HG12 VAL A 11 45.021 5.129 -4.294 1.00 0.51 H new ATOM 0 HG13 VAL A 11 43.772 5.007 -3.032 1.00 0.51 H new ATOM 0 HG21 VAL A 11 43.745 7.975 -2.260 1.00 0.47 H new ATOM 0 HG22 VAL A 11 43.768 6.610 -1.117 1.00 0.47 H new ATOM 0 HG23 VAL A 11 45.013 7.877 -1.014 1.00 0.47 H new ATOM 50 N ALA A 12 47.328 3.758 -2.998 1.00 0.29 N ATOM 51 CA ALA A 12 48.405 3.194 -3.859 1.00 0.29 C ATOM 52 C ALA A 12 48.134 3.528 -5.329 1.00 0.28 C ATOM 53 O ALA A 12 47.336 2.884 -5.980 1.00 0.31 O ATOM 54 CB ALA A 12 48.450 1.675 -3.685 1.00 0.36 C ATOM 0 H ALA A 12 46.660 3.078 -2.635 1.00 0.29 H new ATOM 0 HA ALA A 12 49.360 3.629 -3.565 1.00 0.29 H new ATOM 0 HB1 ALA A 12 49.237 1.260 -4.314 1.00 0.36 H new ATOM 0 HB2 ALA A 12 48.654 1.434 -2.642 1.00 0.36 H new ATOM 0 HB3 ALA A 12 47.490 1.247 -3.975 1.00 0.36 H new ATOM 60 N LEU A 13 48.803 4.524 -5.855 1.00 0.26 N ATOM 61 CA LEU A 13 48.605 4.898 -7.286 1.00 0.29 C ATOM 62 C LEU A 13 48.460 3.631 -8.124 1.00 0.31 C ATOM 63 O LEU A 13 47.755 3.606 -9.113 1.00 0.36 O ATOM 64 CB LEU A 13 49.820 5.688 -7.778 1.00 0.33 C ATOM 65 CG LEU A 13 49.858 7.053 -7.091 1.00 0.40 C ATOM 66 CD1 LEU A 13 51.257 7.654 -7.231 1.00 0.48 C ATOM 67 CD2 LEU A 13 48.836 7.983 -7.749 1.00 0.62 C ATOM 0 H LEU A 13 49.481 5.096 -5.351 1.00 0.26 H new ATOM 0 HA LEU A 13 47.707 5.508 -7.381 1.00 0.29 H new ATOM 0 HB2 LEU A 13 50.736 5.137 -7.564 1.00 0.33 H new ATOM 0 HB3 LEU A 13 49.770 5.815 -8.859 1.00 0.33 H new ATOM 0 HG LEU A 13 49.616 6.936 -6.035 1.00 0.40 H new ATOM 0 HD11 LEU A 13 51.285 8.627 -6.742 1.00 0.48 H new ATOM 0 HD12 LEU A 13 51.986 6.992 -6.764 1.00 0.48 H new ATOM 0 HD13 LEU A 13 51.498 7.772 -8.287 1.00 0.48 H new ATOM 0 HD21 LEU A 13 48.862 8.957 -7.260 1.00 0.62 H new ATOM 0 HD22 LEU A 13 49.078 8.101 -8.805 1.00 0.62 H new ATOM 0 HD23 LEU A 13 47.838 7.555 -7.651 1.00 0.62 H new ATOM 79 N TYR A 14 49.122 2.575 -7.736 1.00 0.29 N ATOM 80 CA TYR A 14 49.012 1.312 -8.521 1.00 0.32 C ATOM 81 C TYR A 14 49.155 0.105 -7.596 1.00 0.31 C ATOM 82 O TYR A 14 49.436 0.235 -6.421 1.00 0.41 O ATOM 83 CB TYR A 14 50.122 1.252 -9.574 1.00 0.34 C ATOM 84 CG TYR A 14 50.565 2.645 -9.945 1.00 0.35 C ATOM 85 CD1 TYR A 14 49.746 3.448 -10.742 1.00 1.33 C ATOM 86 CD2 TYR A 14 51.804 3.125 -9.504 1.00 1.19 C ATOM 87 CE1 TYR A 14 50.163 4.734 -11.099 1.00 1.37 C ATOM 88 CE2 TYR A 14 52.224 4.411 -9.860 1.00 1.19 C ATOM 89 CZ TYR A 14 51.403 5.216 -10.659 1.00 0.50 C ATOM 90 OH TYR A 14 51.815 6.485 -11.013 1.00 0.60 O ATOM 0 H TYR A 14 49.729 2.531 -6.917 1.00 0.29 H new ATOM 0 HA TYR A 14 48.036 1.293 -9.007 1.00 0.32 H new ATOM 0 HB2 TYR A 14 50.969 0.684 -9.188 1.00 0.34 H new ATOM 0 HB3 TYR A 14 49.764 0.728 -10.460 1.00 0.34 H new ATOM 0 HD1 TYR A 14 48.791 3.076 -11.082 1.00 1.33 H new ATOM 0 HD2 TYR A 14 52.436 2.502 -8.889 1.00 1.19 H new ATOM 0 HE1 TYR A 14 49.529 5.356 -11.714 1.00 1.37 H new ATOM 0 HE2 TYR A 14 53.179 4.782 -9.519 1.00 1.19 H new ATOM 0 HH TYR A 14 52.697 6.663 -10.624 1.00 0.60 H new ATOM 100 N ASP A 15 48.982 -1.073 -8.131 1.00 0.30 N ATOM 101 CA ASP A 15 49.126 -2.299 -7.303 1.00 0.30 C ATOM 102 C ASP A 15 50.616 -2.593 -7.139 1.00 0.28 C ATOM 103 O ASP A 15 51.332 -2.746 -8.109 1.00 0.31 O ATOM 104 CB ASP A 15 48.453 -3.481 -8.008 1.00 0.35 C ATOM 105 CG ASP A 15 47.083 -3.057 -8.544 1.00 0.61 C ATOM 106 OD1 ASP A 15 47.049 -2.261 -9.467 1.00 1.38 O ATOM 107 OD2 ASP A 15 46.090 -3.542 -8.026 1.00 0.99 O ATOM 0 H ASP A 15 48.746 -1.237 -9.110 1.00 0.30 H new ATOM 0 HA ASP A 15 48.657 -2.150 -6.331 1.00 0.30 H new ATOM 0 HB2 ASP A 15 49.081 -3.832 -8.827 1.00 0.35 H new ATOM 0 HB3 ASP A 15 48.340 -4.313 -7.313 1.00 0.35 H new ATOM 112 N TYR A 16 51.102 -2.661 -5.932 1.00 0.28 N ATOM 113 CA TYR A 16 52.553 -2.932 -5.754 1.00 0.28 C ATOM 114 C TYR A 16 52.778 -4.417 -5.478 1.00 0.26 C ATOM 115 O TYR A 16 52.181 -4.992 -4.591 1.00 0.30 O ATOM 116 CB TYR A 16 53.101 -2.095 -4.599 1.00 0.33 C ATOM 117 CG TYR A 16 54.460 -2.591 -4.199 1.00 0.32 C ATOM 118 CD1 TYR A 16 55.474 -2.626 -5.148 1.00 1.24 C ATOM 119 CD2 TYR A 16 54.705 -3.000 -2.887 1.00 1.22 C ATOM 120 CE1 TYR A 16 56.750 -3.080 -4.795 1.00 1.26 C ATOM 121 CE2 TYR A 16 55.978 -3.454 -2.526 1.00 1.21 C ATOM 122 CZ TYR A 16 57.001 -3.496 -3.481 1.00 0.35 C ATOM 123 OH TYR A 16 58.257 -3.946 -3.127 1.00 0.38 O ATOM 0 H TYR A 16 50.566 -2.542 -5.073 1.00 0.28 H new ATOM 0 HA TYR A 16 53.079 -2.660 -6.669 1.00 0.28 H new ATOM 0 HB2 TYR A 16 53.161 -1.048 -4.895 1.00 0.33 H new ATOM 0 HB3 TYR A 16 52.422 -2.147 -3.748 1.00 0.33 H new ATOM 0 HD1 TYR A 16 55.277 -2.302 -6.159 1.00 1.24 H new ATOM 0 HD2 TYR A 16 53.914 -2.966 -2.153 1.00 1.22 H new ATOM 0 HE1 TYR A 16 57.538 -3.110 -5.533 1.00 1.26 H new ATOM 0 HE2 TYR A 16 56.171 -3.772 -1.512 1.00 1.21 H new ATOM 0 HH TYR A 16 58.789 -3.197 -2.786 1.00 0.38 H new ATOM 133 N GLU A 17 53.641 -5.037 -6.236 1.00 0.29 N ATOM 134 CA GLU A 17 53.919 -6.486 -6.031 1.00 0.32 C ATOM 135 C GLU A 17 55.149 -6.646 -5.134 1.00 0.36 C ATOM 136 O GLU A 17 56.270 -6.456 -5.563 1.00 0.63 O ATOM 137 CB GLU A 17 54.186 -7.147 -7.384 1.00 0.37 C ATOM 138 CG GLU A 17 53.074 -8.151 -7.691 1.00 1.41 C ATOM 139 CD GLU A 17 53.351 -8.821 -9.038 1.00 2.13 C ATOM 140 OE1 GLU A 17 54.339 -9.530 -9.132 1.00 2.74 O ATOM 141 OE2 GLU A 17 52.570 -8.614 -9.952 1.00 2.71 O ATOM 0 H GLU A 17 54.168 -4.599 -6.992 1.00 0.29 H new ATOM 0 HA GLU A 17 53.059 -6.960 -5.557 1.00 0.32 H new ATOM 0 HB2 GLU A 17 54.233 -6.390 -8.167 1.00 0.37 H new ATOM 0 HB3 GLU A 17 55.152 -7.652 -7.370 1.00 0.37 H new ATOM 0 HG2 GLU A 17 53.020 -8.902 -6.903 1.00 1.41 H new ATOM 0 HG3 GLU A 17 52.109 -7.645 -7.716 1.00 1.41 H new ATOM 148 N SER A 18 54.951 -6.995 -3.892 1.00 0.39 N ATOM 149 CA SER A 18 56.108 -7.167 -2.972 1.00 0.42 C ATOM 150 C SER A 18 56.891 -8.420 -3.369 1.00 0.41 C ATOM 151 O SER A 18 56.449 -9.208 -4.181 1.00 0.58 O ATOM 152 CB SER A 18 55.598 -7.316 -1.539 1.00 0.56 C ATOM 153 OG SER A 18 54.357 -8.010 -1.552 1.00 1.23 O ATOM 0 H SER A 18 54.036 -7.168 -3.475 1.00 0.39 H new ATOM 0 HA SER A 18 56.760 -6.296 -3.037 1.00 0.42 H new ATOM 0 HB2 SER A 18 56.326 -7.860 -0.936 1.00 0.56 H new ATOM 0 HB3 SER A 18 55.474 -6.335 -1.081 1.00 0.56 H new ATOM 0 HG SER A 18 54.028 -8.108 -0.634 1.00 1.23 H new ATOM 159 N ARG A 19 58.050 -8.611 -2.802 1.00 0.64 N ATOM 160 CA ARG A 19 58.857 -9.815 -3.148 1.00 0.72 C ATOM 161 C ARG A 19 59.470 -10.402 -1.874 1.00 0.76 C ATOM 162 O ARG A 19 60.280 -11.307 -1.924 1.00 0.95 O ATOM 163 CB ARG A 19 59.974 -9.419 -4.116 1.00 0.98 C ATOM 164 CG ARG A 19 59.370 -9.085 -5.482 1.00 1.35 C ATOM 165 CD ARG A 19 60.338 -8.194 -6.264 1.00 1.87 C ATOM 166 NE ARG A 19 60.828 -8.928 -7.465 1.00 2.57 N ATOM 167 CZ ARG A 19 61.893 -8.513 -8.098 1.00 3.16 C ATOM 168 NH1 ARG A 19 62.535 -7.455 -7.680 1.00 3.37 N ATOM 169 NH2 ARG A 19 62.317 -9.158 -9.150 1.00 3.98 N ATOM 0 H ARG A 19 58.473 -7.987 -2.115 1.00 0.64 H new ATOM 0 HA ARG A 19 58.215 -10.560 -3.619 1.00 0.72 H new ATOM 0 HB2 ARG A 19 60.519 -8.559 -3.727 1.00 0.98 H new ATOM 0 HB3 ARG A 19 60.692 -10.234 -4.213 1.00 0.98 H new ATOM 0 HG2 ARG A 19 59.173 -10.001 -6.038 1.00 1.35 H new ATOM 0 HG3 ARG A 19 58.414 -8.577 -5.354 1.00 1.35 H new ATOM 0 HD2 ARG A 19 59.839 -7.273 -6.566 1.00 1.87 H new ATOM 0 HD3 ARG A 19 61.178 -7.908 -5.631 1.00 1.87 H new ATOM 0 HE ARG A 19 60.331 -9.756 -7.793 1.00 2.57 H new ATOM 0 HH11 ARG A 19 62.205 -6.950 -6.857 1.00 3.37 H new ATOM 0 HH12 ARG A 19 63.366 -7.134 -8.176 1.00 3.37 H new ATOM 0 HH21 ARG A 19 61.817 -9.985 -9.477 1.00 3.98 H new ATOM 0 HH22 ARG A 19 63.148 -8.835 -9.645 1.00 3.98 H new ATOM 183 N THR A 20 59.090 -9.896 -0.733 1.00 0.74 N ATOM 184 CA THR A 20 59.651 -10.428 0.541 1.00 0.84 C ATOM 185 C THR A 20 58.636 -10.225 1.668 1.00 0.73 C ATOM 186 O THR A 20 57.610 -9.599 1.488 1.00 0.72 O ATOM 187 CB THR A 20 60.947 -9.684 0.879 1.00 1.03 C ATOM 188 OG1 THR A 20 61.123 -8.606 -0.029 1.00 1.69 O ATOM 189 CG2 THR A 20 62.132 -10.645 0.770 1.00 1.36 C ATOM 0 H THR A 20 58.416 -9.138 -0.628 1.00 0.74 H new ATOM 0 HA THR A 20 59.862 -11.491 0.430 1.00 0.84 H new ATOM 0 HB THR A 20 60.889 -9.296 1.896 1.00 1.03 H new ATOM 0 HG1 THR A 20 62.080 -8.437 -0.154 1.00 1.69 H new ATOM 0 HG21 THR A 20 63.054 -10.115 1.011 1.00 1.36 H new ATOM 0 HG22 THR A 20 61.996 -11.471 1.468 1.00 1.36 H new ATOM 0 HG23 THR A 20 62.192 -11.035 -0.246 1.00 1.36 H new ATOM 197 N GLU A 21 58.912 -10.751 2.830 1.00 0.79 N ATOM 198 CA GLU A 21 57.962 -10.590 3.966 1.00 0.77 C ATOM 199 C GLU A 21 58.116 -9.192 4.568 1.00 0.61 C ATOM 200 O GLU A 21 57.327 -8.770 5.391 1.00 0.64 O ATOM 201 CB GLU A 21 58.266 -11.640 5.037 1.00 0.95 C ATOM 202 CG GLU A 21 57.017 -11.877 5.889 1.00 1.69 C ATOM 203 CD GLU A 21 57.393 -12.688 7.130 1.00 2.04 C ATOM 204 OE1 GLU A 21 57.833 -12.086 8.096 1.00 2.37 O ATOM 205 OE2 GLU A 21 57.234 -13.897 7.094 1.00 2.62 O ATOM 0 H GLU A 21 59.755 -11.285 3.041 1.00 0.79 H new ATOM 0 HA GLU A 21 56.942 -10.720 3.606 1.00 0.77 H new ATOM 0 HB2 GLU A 21 58.582 -12.572 4.568 1.00 0.95 H new ATOM 0 HB3 GLU A 21 59.090 -11.305 5.666 1.00 0.95 H new ATOM 0 HG2 GLU A 21 56.578 -10.924 6.184 1.00 1.69 H new ATOM 0 HG3 GLU A 21 56.263 -12.409 5.308 1.00 1.69 H new ATOM 212 N THR A 22 59.126 -8.471 4.166 1.00 0.53 N ATOM 213 CA THR A 22 59.330 -7.101 4.717 1.00 0.41 C ATOM 214 C THR A 22 58.521 -6.094 3.898 1.00 0.34 C ATOM 215 O THR A 22 58.729 -4.901 3.985 1.00 0.66 O ATOM 216 CB THR A 22 60.815 -6.739 4.645 1.00 0.47 C ATOM 217 OG1 THR A 22 61.426 -7.464 3.587 1.00 0.58 O ATOM 218 CG2 THR A 22 61.494 -7.093 5.968 1.00 0.58 C ATOM 0 H THR A 22 59.819 -8.771 3.480 1.00 0.53 H new ATOM 0 HA THR A 22 58.998 -7.075 5.755 1.00 0.41 H new ATOM 0 HB THR A 22 60.920 -5.670 4.462 1.00 0.47 H new ATOM 0 HG1 THR A 22 60.961 -7.270 2.746 1.00 0.58 H new ATOM 0 HG21 THR A 22 62.552 -6.834 5.915 1.00 0.58 H new ATOM 0 HG22 THR A 22 61.025 -6.536 6.779 1.00 0.58 H new ATOM 0 HG23 THR A 22 61.391 -8.162 6.155 1.00 0.58 H new ATOM 226 N ASP A 23 57.600 -6.563 3.101 1.00 0.35 N ATOM 227 CA ASP A 23 56.786 -5.624 2.280 1.00 0.25 C ATOM 228 C ASP A 23 55.443 -6.269 1.935 1.00 0.27 C ATOM 229 O ASP A 23 55.330 -7.474 1.829 1.00 0.36 O ATOM 230 CB ASP A 23 57.538 -5.289 0.990 1.00 0.36 C ATOM 231 CG ASP A 23 59.038 -5.206 1.280 1.00 0.64 C ATOM 232 OD1 ASP A 23 59.674 -6.247 1.308 1.00 1.31 O ATOM 233 OD2 ASP A 23 59.524 -4.104 1.471 1.00 1.37 O ATOM 0 H ASP A 23 57.377 -7.551 2.983 1.00 0.35 H new ATOM 0 HA ASP A 23 56.611 -4.710 2.847 1.00 0.25 H new ATOM 0 HB2 ASP A 23 57.344 -6.051 0.235 1.00 0.36 H new ATOM 0 HB3 ASP A 23 57.182 -4.342 0.585 1.00 0.36 H new ATOM 238 N LEU A 24 54.425 -5.472 1.758 1.00 0.26 N ATOM 239 CA LEU A 24 53.088 -6.034 1.419 1.00 0.35 C ATOM 240 C LEU A 24 52.651 -5.509 0.051 1.00 0.31 C ATOM 241 O LEU A 24 52.806 -4.344 -0.258 1.00 0.41 O ATOM 242 CB LEU A 24 52.071 -5.610 2.479 1.00 0.45 C ATOM 243 CG LEU A 24 52.017 -6.664 3.586 1.00 0.58 C ATOM 244 CD1 LEU A 24 51.075 -6.192 4.694 1.00 1.43 C ATOM 245 CD2 LEU A 24 51.502 -7.984 3.008 1.00 1.30 C ATOM 0 H LEU A 24 54.462 -4.455 1.834 1.00 0.26 H new ATOM 0 HA LEU A 24 53.146 -7.122 1.390 1.00 0.35 H new ATOM 0 HB2 LEU A 24 52.348 -4.642 2.897 1.00 0.45 H new ATOM 0 HB3 LEU A 24 51.086 -5.492 2.027 1.00 0.45 H new ATOM 0 HG LEU A 24 53.016 -6.811 3.996 1.00 0.58 H new ATOM 0 HD11 LEU A 24 51.036 -6.943 5.483 1.00 1.43 H new ATOM 0 HD12 LEU A 24 51.440 -5.251 5.106 1.00 1.43 H new ATOM 0 HD13 LEU A 24 50.076 -6.045 4.284 1.00 1.43 H new ATOM 0 HD21 LEU A 24 51.463 -8.736 3.796 1.00 1.30 H new ATOM 0 HD22 LEU A 24 50.503 -7.836 2.598 1.00 1.30 H new ATOM 0 HD23 LEU A 24 52.173 -8.321 2.218 1.00 1.30 H new ATOM 257 N SER A 25 52.107 -6.360 -0.773 1.00 0.29 N ATOM 258 CA SER A 25 51.662 -5.913 -2.122 1.00 0.28 C ATOM 259 C SER A 25 50.280 -5.269 -2.018 1.00 0.28 C ATOM 260 O SER A 25 49.391 -5.792 -1.376 1.00 0.31 O ATOM 261 CB SER A 25 51.582 -7.121 -3.056 1.00 0.32 C ATOM 262 OG SER A 25 51.978 -8.290 -2.350 1.00 0.38 O ATOM 0 H SER A 25 51.951 -7.347 -0.570 1.00 0.29 H new ATOM 0 HA SER A 25 52.375 -5.188 -2.515 1.00 0.28 H new ATOM 0 HB2 SER A 25 50.566 -7.237 -3.433 1.00 0.32 H new ATOM 0 HB3 SER A 25 52.227 -6.969 -3.921 1.00 0.32 H new ATOM 0 HG SER A 25 52.951 -8.288 -2.234 1.00 0.38 H new ATOM 268 N PHE A 26 50.080 -4.147 -2.656 1.00 0.27 N ATOM 269 CA PHE A 26 48.740 -3.501 -2.591 1.00 0.30 C ATOM 270 C PHE A 26 48.169 -3.358 -4.000 1.00 0.31 C ATOM 271 O PHE A 26 48.797 -3.720 -4.975 1.00 0.32 O ATOM 272 CB PHE A 26 48.825 -2.119 -1.930 1.00 0.30 C ATOM 273 CG PHE A 26 50.073 -1.376 -2.344 1.00 0.24 C ATOM 274 CD1 PHE A 26 50.157 -0.810 -3.619 1.00 1.19 C ATOM 275 CD2 PHE A 26 51.123 -1.210 -1.434 1.00 1.27 C ATOM 276 CE1 PHE A 26 51.290 -0.076 -3.987 1.00 1.22 C ATOM 277 CE2 PHE A 26 52.261 -0.484 -1.805 1.00 1.25 C ATOM 278 CZ PHE A 26 52.343 0.087 -3.079 1.00 0.28 C ATOM 0 H PHE A 26 50.779 -3.655 -3.213 1.00 0.27 H new ATOM 0 HA PHE A 26 48.086 -4.132 -1.989 1.00 0.30 H new ATOM 0 HB2 PHE A 26 47.947 -1.533 -2.199 1.00 0.30 H new ATOM 0 HB3 PHE A 26 48.812 -2.233 -0.846 1.00 0.30 H new ATOM 0 HD1 PHE A 26 49.347 -0.939 -4.321 1.00 1.19 H new ATOM 0 HD2 PHE A 26 51.055 -1.642 -0.446 1.00 1.27 H new ATOM 0 HE1 PHE A 26 51.352 0.365 -4.971 1.00 1.22 H new ATOM 0 HE2 PHE A 26 53.076 -0.365 -1.107 1.00 1.25 H new ATOM 0 HZ PHE A 26 53.218 0.653 -3.362 1.00 0.28 H new ATOM 288 N LYS A 27 46.975 -2.843 -4.114 1.00 0.35 N ATOM 289 CA LYS A 27 46.358 -2.684 -5.460 1.00 0.38 C ATOM 290 C LYS A 27 46.127 -1.200 -5.749 1.00 0.35 C ATOM 291 O LYS A 27 46.355 -0.351 -4.910 1.00 0.37 O ATOM 292 CB LYS A 27 45.018 -3.422 -5.496 1.00 0.46 C ATOM 293 CG LYS A 27 45.262 -4.920 -5.691 1.00 1.04 C ATOM 294 CD LYS A 27 43.950 -5.681 -5.487 1.00 1.38 C ATOM 295 CE LYS A 27 43.996 -6.995 -6.268 1.00 1.92 C ATOM 296 NZ LYS A 27 42.886 -7.020 -7.261 1.00 2.59 N ATOM 0 H LYS A 27 46.401 -2.526 -3.333 1.00 0.35 H new ATOM 0 HA LYS A 27 47.026 -3.100 -6.214 1.00 0.38 H new ATOM 0 HB2 LYS A 27 44.472 -3.250 -4.569 1.00 0.46 H new ATOM 0 HB3 LYS A 27 44.400 -3.035 -6.306 1.00 0.46 H new ATOM 0 HG2 LYS A 27 45.653 -5.109 -6.691 1.00 1.04 H new ATOM 0 HG3 LYS A 27 46.013 -5.272 -4.984 1.00 1.04 H new ATOM 0 HD2 LYS A 27 43.794 -5.881 -4.427 1.00 1.38 H new ATOM 0 HD3 LYS A 27 43.109 -5.075 -5.824 1.00 1.38 H new ATOM 0 HE2 LYS A 27 44.955 -7.095 -6.776 1.00 1.92 H new ATOM 0 HE3 LYS A 27 43.907 -7.840 -5.585 1.00 1.92 H new ATOM 0 HZ1 LYS A 27 42.916 -7.913 -7.793 1.00 2.59 H new ATOM 0 HZ2 LYS A 27 41.975 -6.943 -6.765 1.00 2.59 H new ATOM 0 HZ3 LYS A 27 42.991 -6.222 -7.919 1.00 2.59 H new ATOM 310 N LYS A 28 45.674 -0.881 -6.931 1.00 0.34 N ATOM 311 CA LYS A 28 45.426 0.547 -7.276 1.00 0.36 C ATOM 312 C LYS A 28 44.157 1.027 -6.570 1.00 0.38 C ATOM 313 O LYS A 28 43.095 0.459 -6.727 1.00 0.56 O ATOM 314 CB LYS A 28 45.251 0.683 -8.790 1.00 0.42 C ATOM 315 CG LYS A 28 44.978 2.146 -9.143 1.00 0.71 C ATOM 316 CD LYS A 28 44.965 2.310 -10.663 1.00 1.22 C ATOM 317 CE LYS A 28 43.617 2.882 -11.103 1.00 1.66 C ATOM 318 NZ LYS A 28 43.797 3.663 -12.359 1.00 2.22 N ATOM 0 H LYS A 28 45.465 -1.549 -7.673 1.00 0.34 H new ATOM 0 HA LYS A 28 46.273 1.152 -6.953 1.00 0.36 H new ATOM 0 HB2 LYS A 28 46.148 0.335 -9.303 1.00 0.42 H new ATOM 0 HB3 LYS A 28 44.426 0.056 -9.129 1.00 0.42 H new ATOM 0 HG2 LYS A 28 44.022 2.460 -8.725 1.00 0.71 H new ATOM 0 HG3 LYS A 28 45.743 2.786 -8.704 1.00 0.71 H new ATOM 0 HD2 LYS A 28 45.772 2.973 -10.975 1.00 1.22 H new ATOM 0 HD3 LYS A 28 45.138 1.348 -11.145 1.00 1.22 H new ATOM 0 HE2 LYS A 28 42.902 2.075 -11.263 1.00 1.66 H new ATOM 0 HE3 LYS A 28 43.207 3.520 -10.320 1.00 1.66 H new ATOM 0 HZ1 LYS A 28 42.881 4.053 -12.660 1.00 2.22 H new ATOM 0 HZ2 LYS A 28 44.466 4.441 -12.191 1.00 2.22 H new ATOM 0 HZ3 LYS A 28 44.170 3.041 -13.104 1.00 2.22 H new ATOM 332 N GLY A 29 44.260 2.068 -5.790 1.00 0.34 N ATOM 333 CA GLY A 29 43.059 2.583 -5.072 1.00 0.40 C ATOM 334 C GLY A 29 42.978 1.939 -3.687 1.00 0.37 C ATOM 335 O GLY A 29 42.155 2.304 -2.871 1.00 0.43 O ATOM 0 H GLY A 29 45.123 2.584 -5.619 1.00 0.34 H new ATOM 0 HA2 GLY A 29 43.116 3.667 -4.978 1.00 0.40 H new ATOM 0 HA3 GLY A 29 42.157 2.359 -5.642 1.00 0.40 H new ATOM 339 N GLU A 30 43.826 0.985 -3.414 1.00 0.34 N ATOM 340 CA GLU A 30 43.795 0.323 -2.080 1.00 0.35 C ATOM 341 C GLU A 30 44.269 1.309 -1.012 1.00 0.31 C ATOM 342 O GLU A 30 45.263 1.989 -1.178 1.00 0.35 O ATOM 343 CB GLU A 30 44.720 -0.896 -2.093 1.00 0.40 C ATOM 344 CG GLU A 30 44.693 -1.571 -0.720 1.00 0.52 C ATOM 345 CD GLU A 30 44.628 -3.089 -0.899 1.00 0.65 C ATOM 346 OE1 GLU A 30 45.439 -3.613 -1.645 1.00 0.70 O ATOM 347 OE2 GLU A 30 43.769 -3.702 -0.287 1.00 1.38 O ATOM 0 H GLU A 30 44.538 0.636 -4.056 1.00 0.34 H new ATOM 0 HA GLU A 30 42.777 0.004 -1.856 1.00 0.35 H new ATOM 0 HB2 GLU A 30 44.402 -1.599 -2.862 1.00 0.40 H new ATOM 0 HB3 GLU A 30 45.737 -0.592 -2.341 1.00 0.40 H new ATOM 0 HG2 GLU A 30 45.582 -1.299 -0.152 1.00 0.52 H new ATOM 0 HG3 GLU A 30 43.832 -1.224 -0.149 1.00 0.52 H new ATOM 354 N ARG A 31 43.566 1.394 0.083 1.00 0.35 N ATOM 355 CA ARG A 31 43.978 2.337 1.160 1.00 0.34 C ATOM 356 C ARG A 31 44.938 1.628 2.116 1.00 0.29 C ATOM 357 O ARG A 31 44.711 0.504 2.519 1.00 0.48 O ATOM 358 CB ARG A 31 42.743 2.804 1.931 1.00 0.48 C ATOM 359 CG ARG A 31 41.919 3.747 1.052 1.00 0.84 C ATOM 360 CD ARG A 31 40.459 3.291 1.045 1.00 1.41 C ATOM 361 NE ARG A 31 39.587 4.409 1.502 1.00 1.87 N ATOM 362 CZ ARG A 31 38.291 4.333 1.356 1.00 2.61 C ATOM 363 NH1 ARG A 31 37.753 3.276 0.808 1.00 3.12 N ATOM 364 NH2 ARG A 31 37.532 5.315 1.758 1.00 3.32 N ATOM 0 H ARG A 31 42.725 0.852 0.279 1.00 0.35 H new ATOM 0 HA ARG A 31 44.476 3.200 0.717 1.00 0.34 H new ATOM 0 HB2 ARG A 31 42.140 1.946 2.227 1.00 0.48 H new ATOM 0 HB3 ARG A 31 43.044 3.313 2.847 1.00 0.48 H new ATOM 0 HG2 ARG A 31 41.991 4.768 1.428 1.00 0.84 H new ATOM 0 HG3 ARG A 31 42.314 3.753 0.036 1.00 0.84 H new ATOM 0 HD2 ARG A 31 40.170 2.977 0.042 1.00 1.41 H new ATOM 0 HD3 ARG A 31 40.333 2.427 1.698 1.00 1.41 H new ATOM 0 HE ARG A 31 40.003 5.236 1.930 1.00 1.87 H new ATOM 0 HH11 ARG A 31 38.345 2.508 0.493 1.00 3.12 H new ATOM 0 HH12 ARG A 31 36.741 3.219 0.695 1.00 3.12 H new ATOM 0 HH21 ARG A 31 37.951 6.141 2.186 1.00 3.32 H new ATOM 0 HH22 ARG A 31 36.520 5.257 1.645 1.00 3.32 H new ATOM 378 N LEU A 32 46.009 2.275 2.482 1.00 0.26 N ATOM 379 CA LEU A 32 46.983 1.639 3.412 1.00 0.29 C ATOM 380 C LEU A 32 47.288 2.599 4.563 1.00 0.24 C ATOM 381 O LEU A 32 47.395 3.794 4.374 1.00 0.29 O ATOM 382 CB LEU A 32 48.275 1.321 2.656 1.00 0.40 C ATOM 383 CG LEU A 32 48.012 0.215 1.634 1.00 0.57 C ATOM 384 CD1 LEU A 32 48.019 0.809 0.224 1.00 0.90 C ATOM 385 CD2 LEU A 32 49.107 -0.848 1.742 1.00 0.76 C ATOM 0 H LEU A 32 46.252 3.217 2.177 1.00 0.26 H new ATOM 0 HA LEU A 32 46.559 0.717 3.810 1.00 0.29 H new ATOM 0 HB2 LEU A 32 48.643 2.215 2.153 1.00 0.40 H new ATOM 0 HB3 LEU A 32 49.050 1.007 3.356 1.00 0.40 H new ATOM 0 HG LEU A 32 47.041 -0.239 1.832 1.00 0.57 H new ATOM 0 HD11 LEU A 32 47.831 0.020 -0.504 1.00 0.90 H new ATOM 0 HD12 LEU A 32 47.241 1.568 0.145 1.00 0.90 H new ATOM 0 HD13 LEU A 32 48.990 1.263 0.025 1.00 0.90 H new ATOM 0 HD21 LEU A 32 48.921 -1.637 1.014 1.00 0.76 H new ATOM 0 HD22 LEU A 32 50.077 -0.393 1.543 1.00 0.76 H new ATOM 0 HD23 LEU A 32 49.104 -1.272 2.746 1.00 0.76 H new ATOM 397 N GLN A 33 47.432 2.087 5.754 1.00 0.26 N ATOM 398 CA GLN A 33 47.733 2.974 6.913 1.00 0.29 C ATOM 399 C GLN A 33 49.245 3.196 7.000 1.00 0.28 C ATOM 400 O GLN A 33 49.978 2.353 7.476 1.00 0.51 O ATOM 401 CB GLN A 33 47.236 2.317 8.203 1.00 0.38 C ATOM 402 CG GLN A 33 46.045 3.107 8.752 1.00 0.98 C ATOM 403 CD GLN A 33 45.952 2.905 10.265 1.00 1.37 C ATOM 404 OE1 GLN A 33 46.911 3.122 10.979 1.00 2.05 O ATOM 405 NE2 GLN A 33 44.829 2.497 10.789 1.00 2.07 N ATOM 0 H GLN A 33 47.354 1.094 5.975 1.00 0.26 H new ATOM 0 HA GLN A 33 47.231 3.932 6.780 1.00 0.29 H new ATOM 0 HB2 GLN A 33 46.943 1.285 8.009 1.00 0.38 H new ATOM 0 HB3 GLN A 33 48.038 2.287 8.941 1.00 0.38 H new ATOM 0 HG2 GLN A 33 46.161 4.166 8.522 1.00 0.98 H new ATOM 0 HG3 GLN A 33 45.124 2.776 8.273 1.00 0.98 H new ATOM 0 HE21 GLN A 33 44.023 2.315 10.190 1.00 2.07 H new ATOM 0 HE22 GLN A 33 44.757 2.360 11.797 1.00 2.07 H new ATOM 414 N ILE A 34 49.717 4.323 6.541 1.00 0.35 N ATOM 415 CA ILE A 34 51.181 4.593 6.594 1.00 0.33 C ATOM 416 C ILE A 34 51.663 4.528 8.046 1.00 0.33 C ATOM 417 O ILE A 34 50.940 4.850 8.967 1.00 0.49 O ATOM 418 CB ILE A 34 51.470 5.981 6.020 1.00 0.36 C ATOM 419 CG1 ILE A 34 51.258 5.958 4.504 1.00 0.34 C ATOM 420 CG2 ILE A 34 52.918 6.370 6.322 1.00 0.47 C ATOM 421 CD1 ILE A 34 52.073 4.815 3.894 1.00 0.41 C ATOM 0 H ILE A 34 49.152 5.068 6.132 1.00 0.35 H new ATOM 0 HA ILE A 34 51.707 3.842 6.004 1.00 0.33 H new ATOM 0 HB ILE A 34 50.796 6.708 6.474 1.00 0.36 H new ATOM 0 HG12 ILE A 34 50.200 5.827 4.276 1.00 0.34 H new ATOM 0 HG13 ILE A 34 51.563 6.910 4.069 1.00 0.34 H new ATOM 0 HG21 ILE A 34 53.122 7.359 5.912 1.00 0.47 H new ATOM 0 HG22 ILE A 34 53.073 6.385 7.401 1.00 0.47 H new ATOM 0 HG23 ILE A 34 53.592 5.643 5.868 1.00 0.47 H new ATOM 0 HD11 ILE A 34 51.923 4.797 2.814 1.00 0.41 H new ATOM 0 HD12 ILE A 34 53.130 4.966 4.111 1.00 0.41 H new ATOM 0 HD13 ILE A 34 51.747 3.867 4.321 1.00 0.41 H new ATOM 433 N VAL A 35 52.883 4.115 8.252 1.00 0.28 N ATOM 434 CA VAL A 35 53.425 4.026 9.635 1.00 0.28 C ATOM 435 C VAL A 35 54.653 4.925 9.744 1.00 0.35 C ATOM 436 O VAL A 35 54.616 5.983 10.341 1.00 0.45 O ATOM 437 CB VAL A 35 53.832 2.581 9.925 1.00 0.25 C ATOM 438 CG1 VAL A 35 54.392 2.482 11.345 1.00 0.31 C ATOM 439 CG2 VAL A 35 52.609 1.669 9.796 1.00 0.25 C ATOM 0 H VAL A 35 53.531 3.834 7.516 1.00 0.28 H new ATOM 0 HA VAL A 35 52.667 4.343 10.351 1.00 0.28 H new ATOM 0 HB VAL A 35 54.595 2.270 9.211 1.00 0.25 H new ATOM 0 HG11 VAL A 35 54.682 1.452 11.551 1.00 0.31 H new ATOM 0 HG12 VAL A 35 55.264 3.130 11.438 1.00 0.31 H new ATOM 0 HG13 VAL A 35 53.630 2.794 12.059 1.00 0.31 H new ATOM 0 HG21 VAL A 35 52.900 0.639 10.003 1.00 0.25 H new ATOM 0 HG22 VAL A 35 51.846 1.981 10.509 1.00 0.25 H new ATOM 0 HG23 VAL A 35 52.210 1.737 8.784 1.00 0.25 H new ATOM 449 N ASN A 36 55.739 4.509 9.160 1.00 0.36 N ATOM 450 CA ASN A 36 56.979 5.330 9.209 1.00 0.46 C ATOM 451 C ASN A 36 57.338 5.768 7.789 1.00 0.38 C ATOM 452 O ASN A 36 57.645 4.954 6.939 1.00 0.39 O ATOM 453 CB ASN A 36 58.122 4.499 9.795 1.00 0.62 C ATOM 454 CG ASN A 36 58.628 5.158 11.080 1.00 1.42 C ATOM 455 OD1 ASN A 36 58.564 6.363 11.223 1.00 2.28 O ATOM 456 ND2 ASN A 36 59.131 4.414 12.026 1.00 1.97 N ATOM 0 H ASN A 36 55.822 3.631 8.648 1.00 0.36 H new ATOM 0 HA ASN A 36 56.818 6.207 9.837 1.00 0.46 H new ATOM 0 HB2 ASN A 36 57.779 3.486 10.005 1.00 0.62 H new ATOM 0 HB3 ASN A 36 58.934 4.417 9.072 1.00 0.62 H new ATOM 0 HD21 ASN A 36 59.471 4.844 12.886 1.00 1.97 H new ATOM 0 HD22 ASN A 36 59.184 3.403 11.905 1.00 1.97 H new ATOM 463 N ASN A 37 57.292 7.045 7.520 1.00 0.40 N ATOM 464 CA ASN A 37 57.623 7.527 6.150 1.00 0.41 C ATOM 465 C ASN A 37 58.813 8.485 6.212 1.00 0.41 C ATOM 466 O ASN A 37 59.052 9.252 5.300 1.00 0.78 O ATOM 467 CB ASN A 37 56.413 8.258 5.563 1.00 0.53 C ATOM 468 CG ASN A 37 55.991 9.385 6.507 1.00 0.88 C ATOM 469 OD1 ASN A 37 56.751 9.795 7.361 1.00 1.77 O ATOM 470 ND2 ASN A 37 54.801 9.907 6.388 1.00 1.42 N ATOM 0 H ASN A 37 57.040 7.773 8.189 1.00 0.40 H new ATOM 0 HA ASN A 37 57.879 6.675 5.520 1.00 0.41 H new ATOM 0 HB2 ASN A 37 56.661 8.664 4.582 1.00 0.53 H new ATOM 0 HB3 ASN A 37 55.588 7.561 5.420 1.00 0.53 H new ATOM 0 HD21 ASN A 37 54.509 10.659 7.012 1.00 1.42 H new ATOM 0 HD22 ASN A 37 54.163 9.563 5.671 1.00 1.42 H new ATOM 477 N THR A 38 59.563 8.451 7.278 1.00 0.55 N ATOM 478 CA THR A 38 60.736 9.362 7.390 1.00 0.54 C ATOM 479 C THR A 38 62.029 8.548 7.301 1.00 0.57 C ATOM 480 O THR A 38 63.116 9.085 7.381 1.00 0.76 O ATOM 481 CB THR A 38 60.687 10.095 8.733 1.00 0.61 C ATOM 482 OG1 THR A 38 61.715 11.074 8.773 1.00 0.64 O ATOM 483 CG2 THR A 38 60.889 9.092 9.870 1.00 0.71 C ATOM 0 H THR A 38 59.415 7.833 8.076 1.00 0.55 H new ATOM 0 HA THR A 38 60.708 10.088 6.577 1.00 0.54 H new ATOM 0 HB THR A 38 59.718 10.581 8.848 1.00 0.61 H new ATOM 0 HG1 THR A 38 62.486 10.760 8.256 1.00 0.64 H new ATOM 0 HG21 THR A 38 60.854 9.614 10.826 1.00 0.71 H new ATOM 0 HG22 THR A 38 60.099 8.341 9.837 1.00 0.71 H new ATOM 0 HG23 THR A 38 61.858 8.605 9.758 1.00 0.71 H new ATOM 491 N GLU A 39 61.922 7.258 7.138 1.00 0.56 N ATOM 492 CA GLU A 39 63.147 6.417 7.046 1.00 0.64 C ATOM 493 C GLU A 39 63.625 6.367 5.596 1.00 0.54 C ATOM 494 O GLU A 39 64.659 6.906 5.253 1.00 0.73 O ATOM 495 CB GLU A 39 62.830 4.999 7.526 1.00 0.76 C ATOM 496 CG GLU A 39 63.950 4.509 8.445 1.00 1.59 C ATOM 497 CD GLU A 39 64.006 5.390 9.695 1.00 2.30 C ATOM 498 OE1 GLU A 39 63.007 5.460 10.392 1.00 2.84 O ATOM 499 OE2 GLU A 39 65.047 5.979 9.934 1.00 2.93 O ATOM 0 H GLU A 39 61.040 6.751 7.065 1.00 0.56 H new ATOM 0 HA GLU A 39 63.929 6.847 7.672 1.00 0.64 H new ATOM 0 HB2 GLU A 39 61.878 4.988 8.057 1.00 0.76 H new ATOM 0 HB3 GLU A 39 62.727 4.329 6.672 1.00 0.76 H new ATOM 0 HG2 GLU A 39 63.776 3.470 8.726 1.00 1.59 H new ATOM 0 HG3 GLU A 39 64.905 4.541 7.921 1.00 1.59 H new ATOM 506 N GLY A 40 62.882 5.723 4.742 1.00 0.38 N ATOM 507 CA GLY A 40 63.296 5.636 3.314 1.00 0.31 C ATOM 508 C GLY A 40 62.065 5.696 2.409 1.00 0.24 C ATOM 509 O GLY A 40 60.949 5.502 2.848 1.00 0.27 O ATOM 0 H GLY A 40 62.006 5.253 4.970 1.00 0.38 H new ATOM 0 HA2 GLY A 40 63.975 6.454 3.073 1.00 0.31 H new ATOM 0 HA3 GLY A 40 63.841 4.708 3.140 1.00 0.31 H new ATOM 513 N ASP A 41 62.260 5.961 1.144 1.00 0.29 N ATOM 514 CA ASP A 41 61.103 6.028 0.208 1.00 0.31 C ATOM 515 C ASP A 41 60.165 4.854 0.488 1.00 0.27 C ATOM 516 O ASP A 41 58.975 4.924 0.251 1.00 0.31 O ATOM 517 CB ASP A 41 61.606 5.951 -1.235 1.00 0.42 C ATOM 518 CG ASP A 41 62.314 7.257 -1.599 1.00 0.53 C ATOM 519 OD1 ASP A 41 63.477 7.394 -1.254 1.00 1.15 O ATOM 520 OD2 ASP A 41 61.682 8.098 -2.216 1.00 1.31 O ATOM 0 H ASP A 41 63.171 6.134 0.720 1.00 0.29 H new ATOM 0 HA ASP A 41 60.568 6.967 0.351 1.00 0.31 H new ATOM 0 HB2 ASP A 41 62.290 5.110 -1.348 1.00 0.42 H new ATOM 0 HB3 ASP A 41 60.771 5.776 -1.914 1.00 0.42 H new ATOM 525 N TRP A 42 60.694 3.778 0.999 1.00 0.21 N ATOM 526 CA TRP A 42 59.840 2.600 1.310 1.00 0.19 C ATOM 527 C TRP A 42 59.253 2.775 2.711 1.00 0.19 C ATOM 528 O TRP A 42 59.876 2.452 3.701 1.00 0.30 O ATOM 529 CB TRP A 42 60.690 1.329 1.251 1.00 0.18 C ATOM 530 CG TRP A 42 60.999 1.017 -0.177 1.00 0.17 C ATOM 531 CD1 TRP A 42 61.963 1.612 -0.917 1.00 0.19 C ATOM 532 CD2 TRP A 42 60.352 0.051 -1.048 1.00 0.18 C ATOM 533 NE1 TRP A 42 61.945 1.072 -2.192 1.00 0.20 N ATOM 534 CE2 TRP A 42 60.966 0.104 -2.322 1.00 0.20 C ATOM 535 CE3 TRP A 42 59.299 -0.855 -0.853 1.00 0.20 C ATOM 536 CZ2 TRP A 42 60.544 -0.720 -3.371 1.00 0.22 C ATOM 537 CZ3 TRP A 42 58.872 -1.684 -1.901 1.00 0.23 C ATOM 538 CH2 TRP A 42 59.492 -1.616 -3.159 1.00 0.24 C ATOM 0 H TRP A 42 61.684 3.664 1.215 1.00 0.21 H new ATOM 0 HA TRP A 42 59.031 2.518 0.584 1.00 0.19 H new ATOM 0 HB2 TRP A 42 61.613 1.467 1.815 1.00 0.18 H new ATOM 0 HB3 TRP A 42 60.156 0.497 1.711 1.00 0.18 H new ATOM 0 HD1 TRP A 42 62.636 2.382 -0.570 1.00 0.19 H new ATOM 0 HE1 TRP A 42 62.576 1.353 -2.942 1.00 0.20 H new ATOM 0 HE3 TRP A 42 58.814 -0.915 0.110 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 61.026 -0.664 -4.336 1.00 0.22 H new ATOM 0 HZ3 TRP A 42 58.061 -2.379 -1.739 1.00 0.23 H new ATOM 0 HH2 TRP A 42 59.156 -2.255 -3.962 1.00 0.24 H new ATOM 549 N TRP A 43 58.062 3.300 2.800 1.00 0.21 N ATOM 550 CA TRP A 43 57.436 3.518 4.136 1.00 0.22 C ATOM 551 C TRP A 43 56.760 2.234 4.610 1.00 0.22 C ATOM 552 O TRP A 43 56.433 1.367 3.828 1.00 0.24 O ATOM 553 CB TRP A 43 56.400 4.631 4.022 1.00 0.23 C ATOM 554 CG TRP A 43 57.007 5.784 3.295 1.00 0.23 C ATOM 555 CD1 TRP A 43 58.319 6.115 3.313 1.00 0.24 C ATOM 556 CD2 TRP A 43 56.350 6.756 2.443 1.00 0.25 C ATOM 557 NE1 TRP A 43 58.506 7.238 2.527 1.00 0.27 N ATOM 558 CE2 TRP A 43 57.319 7.670 1.967 1.00 0.27 C ATOM 559 CE3 TRP A 43 55.017 6.929 2.046 1.00 0.28 C ATOM 560 CZ2 TRP A 43 56.972 8.724 1.120 1.00 0.31 C ATOM 561 CZ3 TRP A 43 54.661 7.986 1.193 1.00 0.32 C ATOM 562 CH2 TRP A 43 55.638 8.883 0.731 1.00 0.33 C ATOM 0 H TRP A 43 57.494 3.588 2.004 1.00 0.21 H new ATOM 0 HA TRP A 43 58.203 3.799 4.857 1.00 0.22 H new ATOM 0 HB2 TRP A 43 55.518 4.272 3.491 1.00 0.23 H new ATOM 0 HB3 TRP A 43 56.070 4.942 5.013 1.00 0.23 H new ATOM 0 HD1 TRP A 43 59.093 5.589 3.852 1.00 0.24 H new ATOM 0 HE1 TRP A 43 59.408 7.691 2.379 1.00 0.27 H new ATOM 0 HE3 TRP A 43 54.259 6.245 2.398 1.00 0.28 H new ATOM 0 HZ2 TRP A 43 57.727 9.411 0.768 1.00 0.31 H new ATOM 0 HZ3 TRP A 43 53.632 8.110 0.891 1.00 0.32 H new ATOM 0 HH2 TRP A 43 55.359 9.695 0.076 1.00 0.33 H new ATOM 573 N LEU A 44 56.550 2.105 5.887 1.00 0.24 N ATOM 574 CA LEU A 44 55.899 0.873 6.408 1.00 0.25 C ATOM 575 C LEU A 44 54.389 1.069 6.465 1.00 0.29 C ATOM 576 O LEU A 44 53.895 1.903 7.190 1.00 0.58 O ATOM 577 CB LEU A 44 56.425 0.569 7.804 1.00 0.29 C ATOM 578 CG LEU A 44 56.143 -0.893 8.131 1.00 0.32 C ATOM 579 CD1 LEU A 44 56.817 -1.790 7.090 1.00 0.45 C ATOM 580 CD2 LEU A 44 56.704 -1.209 9.510 1.00 0.41 C ATOM 0 H LEU A 44 56.800 2.798 6.593 1.00 0.24 H new ATOM 0 HA LEU A 44 56.128 0.040 5.743 1.00 0.25 H new ATOM 0 HB2 LEU A 44 57.496 0.767 7.855 1.00 0.29 H new ATOM 0 HB3 LEU A 44 55.946 1.218 8.537 1.00 0.29 H new ATOM 0 HG LEU A 44 55.068 -1.072 8.119 1.00 0.32 H new ATOM 0 HD11 LEU A 44 56.615 -2.835 7.325 1.00 0.45 H new ATOM 0 HD12 LEU A 44 56.424 -1.558 6.100 1.00 0.45 H new ATOM 0 HD13 LEU A 44 57.893 -1.617 7.103 1.00 0.45 H new ATOM 0 HD21 LEU A 44 56.507 -2.253 9.752 1.00 0.41 H new ATOM 0 HD22 LEU A 44 57.780 -1.032 9.514 1.00 0.41 H new ATOM 0 HD23 LEU A 44 56.228 -0.568 10.252 1.00 0.41 H new ATOM 592 N ALA A 45 53.645 0.311 5.711 1.00 0.29 N ATOM 593 CA ALA A 45 52.170 0.483 5.743 1.00 0.31 C ATOM 594 C ALA A 45 51.505 -0.755 6.346 1.00 0.26 C ATOM 595 O ALA A 45 52.033 -1.849 6.295 1.00 0.39 O ATOM 596 CB ALA A 45 51.650 0.701 4.321 1.00 0.44 C ATOM 0 H ALA A 45 53.991 -0.413 5.081 1.00 0.29 H new ATOM 0 HA ALA A 45 51.929 1.349 6.359 1.00 0.31 H new ATOM 0 HB1 ALA A 45 50.568 0.827 4.345 1.00 0.44 H new ATOM 0 HB2 ALA A 45 52.110 1.594 3.898 1.00 0.44 H new ATOM 0 HB3 ALA A 45 51.901 -0.163 3.705 1.00 0.44 H new ATOM 602 N HIS A 46 50.344 -0.581 6.916 1.00 0.19 N ATOM 603 CA HIS A 46 49.622 -1.731 7.527 1.00 0.25 C ATOM 604 C HIS A 46 48.238 -1.851 6.880 1.00 0.38 C ATOM 605 O HIS A 46 47.452 -0.925 6.899 1.00 0.44 O ATOM 606 CB HIS A 46 49.476 -1.490 9.035 1.00 0.39 C ATOM 607 CG HIS A 46 48.399 -2.379 9.599 1.00 0.54 C ATOM 608 ND1 HIS A 46 48.678 -3.611 10.169 1.00 0.64 N ATOM 609 CD2 HIS A 46 47.038 -2.225 9.687 1.00 0.90 C ATOM 610 CE1 HIS A 46 47.510 -4.146 10.570 1.00 0.75 C ATOM 611 NE2 HIS A 46 46.478 -3.342 10.300 1.00 0.93 N ATOM 0 H HIS A 46 49.862 0.315 6.985 1.00 0.19 H new ATOM 0 HA HIS A 46 50.179 -2.654 7.364 1.00 0.25 H new ATOM 0 HB2 HIS A 46 50.423 -1.690 9.536 1.00 0.39 H new ATOM 0 HB3 HIS A 46 49.231 -0.445 9.222 1.00 0.39 H new ATOM 0 HD2 HIS A 46 46.485 -1.367 9.334 1.00 0.90 H new ATOM 0 HE1 HIS A 46 47.418 -5.108 11.052 1.00 0.75 H new ATOM 0 HE2 HIS A 46 45.492 -3.510 10.500 1.00 0.93 H new ATOM 619 N SER A 47 47.935 -2.984 6.307 1.00 0.54 N ATOM 620 CA SER A 47 46.604 -3.158 5.661 1.00 0.74 C ATOM 621 C SER A 47 45.541 -3.394 6.736 1.00 0.85 C ATOM 622 O SER A 47 45.735 -4.163 7.656 1.00 0.89 O ATOM 623 CB SER A 47 46.649 -4.359 4.716 1.00 0.91 C ATOM 624 OG SER A 47 47.820 -4.281 3.913 1.00 1.01 O ATOM 0 H SER A 47 48.551 -3.795 6.259 1.00 0.54 H new ATOM 0 HA SER A 47 46.355 -2.260 5.096 1.00 0.74 H new ATOM 0 HB2 SER A 47 46.647 -5.287 5.288 1.00 0.91 H new ATOM 0 HB3 SER A 47 45.761 -4.373 4.084 1.00 0.91 H new ATOM 0 HG SER A 47 47.853 -5.050 3.307 1.00 1.01 H new ATOM 630 N LEU A 48 44.418 -2.737 6.627 1.00 1.01 N ATOM 631 CA LEU A 48 43.344 -2.924 7.642 1.00 1.19 C ATOM 632 C LEU A 48 42.424 -4.066 7.206 1.00 1.40 C ATOM 633 O LEU A 48 41.606 -4.543 7.968 1.00 1.63 O ATOM 634 CB LEU A 48 42.532 -1.634 7.768 1.00 1.35 C ATOM 635 CG LEU A 48 43.468 -0.471 8.097 1.00 1.32 C ATOM 636 CD1 LEU A 48 42.731 0.853 7.887 1.00 1.60 C ATOM 637 CD2 LEU A 48 43.918 -0.577 9.556 1.00 1.33 C ATOM 0 H LEU A 48 44.199 -2.079 5.879 1.00 1.01 H new ATOM 0 HA LEU A 48 43.792 -3.167 8.606 1.00 1.19 H new ATOM 0 HB2 LEU A 48 42.000 -1.434 6.838 1.00 1.35 H new ATOM 0 HB3 LEU A 48 41.779 -1.741 8.549 1.00 1.35 H new ATOM 0 HG LEU A 48 44.339 -0.510 7.443 1.00 1.32 H new ATOM 0 HD11 LEU A 48 43.398 1.682 8.122 1.00 1.60 H new ATOM 0 HD12 LEU A 48 42.409 0.929 6.849 1.00 1.60 H new ATOM 0 HD13 LEU A 48 41.860 0.892 8.541 1.00 1.60 H new ATOM 0 HD21 LEU A 48 44.586 0.252 9.792 1.00 1.33 H new ATOM 0 HD22 LEU A 48 43.046 -0.538 10.209 1.00 1.33 H new ATOM 0 HD23 LEU A 48 44.443 -1.520 9.707 1.00 1.33 H new ATOM 649 N THR A 49 42.550 -4.508 5.985 1.00 1.62 N ATOM 650 CA THR A 49 41.683 -5.619 5.500 1.00 1.89 C ATOM 651 C THR A 49 41.925 -6.865 6.354 1.00 1.79 C ATOM 652 O THR A 49 41.042 -7.342 7.038 1.00 1.91 O ATOM 653 CB THR A 49 42.019 -5.928 4.039 1.00 2.24 C ATOM 654 OG1 THR A 49 41.999 -4.723 3.286 1.00 2.34 O ATOM 655 CG2 THR A 49 40.988 -6.904 3.472 1.00 2.75 C ATOM 0 H THR A 49 43.216 -4.148 5.302 1.00 1.62 H new ATOM 0 HA THR A 49 40.637 -5.324 5.577 1.00 1.89 H new ATOM 0 HB THR A 49 43.010 -6.377 3.980 1.00 2.24 H new ATOM 0 HG1 THR A 49 42.216 -4.918 2.350 1.00 2.34 H new ATOM 0 HG21 THR A 49 41.228 -7.123 2.432 1.00 2.75 H new ATOM 0 HG22 THR A 49 41.005 -7.828 4.051 1.00 2.75 H new ATOM 0 HG23 THR A 49 39.995 -6.458 3.529 1.00 2.75 H new ATOM 663 N THR A 50 43.117 -7.396 6.320 1.00 1.74 N ATOM 664 CA THR A 50 43.414 -8.611 7.129 1.00 1.86 C ATOM 665 C THR A 50 44.186 -8.210 8.388 1.00 1.59 C ATOM 666 O THR A 50 44.033 -8.803 9.437 1.00 1.99 O ATOM 667 CB THR A 50 44.258 -9.582 6.300 1.00 2.22 C ATOM 668 OG1 THR A 50 43.982 -9.386 4.920 1.00 2.79 O ATOM 669 CG2 THR A 50 43.919 -11.020 6.692 1.00 2.74 C ATOM 0 H THR A 50 43.897 -7.041 5.767 1.00 1.74 H new ATOM 0 HA THR A 50 42.480 -9.094 7.415 1.00 1.86 H new ATOM 0 HB THR A 50 45.316 -9.398 6.489 1.00 2.22 H new ATOM 0 HG1 THR A 50 44.523 -10.006 4.387 1.00 2.79 H new ATOM 0 HG21 THR A 50 44.521 -11.710 6.101 1.00 2.74 H new ATOM 0 HG22 THR A 50 44.132 -11.168 7.751 1.00 2.74 H new ATOM 0 HG23 THR A 50 42.862 -11.209 6.505 1.00 2.74 H new ATOM 677 N GLY A 51 45.016 -7.207 8.292 1.00 1.19 N ATOM 678 CA GLY A 51 45.798 -6.770 9.483 1.00 1.05 C ATOM 679 C GLY A 51 47.228 -7.302 9.379 1.00 0.91 C ATOM 680 O GLY A 51 47.701 -8.011 10.244 1.00 1.42 O ATOM 0 H GLY A 51 45.186 -6.672 7.441 1.00 1.19 H new ATOM 0 HA2 GLY A 51 45.807 -5.682 9.546 1.00 1.05 H new ATOM 0 HA3 GLY A 51 45.328 -7.138 10.395 1.00 1.05 H new ATOM 684 N GLN A 52 47.921 -6.966 8.324 1.00 0.68 N ATOM 685 CA GLN A 52 49.320 -7.455 8.164 1.00 0.61 C ATOM 686 C GLN A 52 50.245 -6.272 7.862 1.00 0.50 C ATOM 687 O GLN A 52 49.854 -5.313 7.226 1.00 0.62 O ATOM 688 CB GLN A 52 49.381 -8.455 7.008 1.00 0.84 C ATOM 689 CG GLN A 52 48.833 -9.807 7.469 1.00 1.15 C ATOM 690 CD GLN A 52 49.391 -10.914 6.573 1.00 1.52 C ATOM 691 OE1 GLN A 52 50.572 -11.197 6.600 1.00 2.20 O ATOM 692 NE2 GLN A 52 48.585 -11.557 5.772 1.00 2.02 N ATOM 0 H GLN A 52 47.579 -6.374 7.567 1.00 0.68 H new ATOM 0 HA GLN A 52 49.641 -7.942 9.085 1.00 0.61 H new ATOM 0 HB2 GLN A 52 48.800 -8.085 6.163 1.00 0.84 H new ATOM 0 HB3 GLN A 52 50.409 -8.566 6.664 1.00 0.84 H new ATOM 0 HG2 GLN A 52 49.111 -9.990 8.507 1.00 1.15 H new ATOM 0 HG3 GLN A 52 47.744 -9.804 7.426 1.00 1.15 H new ATOM 0 HE21 GLN A 52 47.593 -11.320 5.749 1.00 2.02 H new ATOM 0 HE22 GLN A 52 48.947 -12.296 5.170 1.00 2.02 H new ATOM 701 N THR A 53 51.470 -6.334 8.310 1.00 0.43 N ATOM 702 CA THR A 53 52.418 -5.215 8.044 1.00 0.37 C ATOM 703 C THR A 53 53.164 -5.483 6.735 1.00 0.30 C ATOM 704 O THR A 53 53.267 -6.607 6.284 1.00 0.42 O ATOM 705 CB THR A 53 53.424 -5.112 9.200 1.00 0.51 C ATOM 706 OG1 THR A 53 52.819 -4.431 10.289 1.00 0.71 O ATOM 707 CG2 THR A 53 54.670 -4.341 8.746 1.00 0.65 C ATOM 0 H THR A 53 51.855 -7.110 8.848 1.00 0.43 H new ATOM 0 HA THR A 53 51.866 -4.279 7.961 1.00 0.37 H new ATOM 0 HB THR A 53 53.719 -6.115 9.509 1.00 0.51 H new ATOM 0 HG1 THR A 53 53.458 -4.365 11.029 1.00 0.71 H new ATOM 0 HG21 THR A 53 55.377 -4.273 9.573 1.00 0.65 H new ATOM 0 HG22 THR A 53 55.137 -4.863 7.911 1.00 0.65 H new ATOM 0 HG23 THR A 53 54.383 -3.338 8.431 1.00 0.65 H new ATOM 715 N GLY A 54 53.691 -4.457 6.127 1.00 0.28 N ATOM 716 CA GLY A 54 54.435 -4.652 4.854 1.00 0.32 C ATOM 717 C GLY A 54 54.900 -3.298 4.321 1.00 0.27 C ATOM 718 O GLY A 54 54.102 -2.433 4.014 1.00 0.32 O ATOM 0 H GLY A 54 53.638 -3.493 6.457 1.00 0.28 H new ATOM 0 HA2 GLY A 54 55.293 -5.304 5.018 1.00 0.32 H new ATOM 0 HA3 GLY A 54 53.797 -5.144 4.120 1.00 0.32 H new ATOM 722 N TYR A 55 56.183 -3.104 4.202 1.00 0.21 N ATOM 723 CA TYR A 55 56.680 -1.809 3.679 1.00 0.19 C ATOM 724 C TYR A 55 55.961 -1.500 2.369 1.00 0.19 C ATOM 725 O TYR A 55 55.150 -2.274 1.899 1.00 0.32 O ATOM 726 CB TYR A 55 58.187 -1.884 3.442 1.00 0.21 C ATOM 727 CG TYR A 55 58.908 -1.298 4.630 1.00 0.22 C ATOM 728 CD1 TYR A 55 58.961 0.089 4.804 1.00 1.26 C ATOM 729 CD2 TYR A 55 59.528 -2.142 5.557 1.00 1.21 C ATOM 730 CE1 TYR A 55 59.636 0.631 5.903 1.00 1.29 C ATOM 731 CE2 TYR A 55 60.203 -1.602 6.656 1.00 1.22 C ATOM 732 CZ TYR A 55 60.259 -0.214 6.829 1.00 0.38 C ATOM 733 OH TYR A 55 60.925 0.321 7.912 1.00 0.49 O ATOM 0 H TYR A 55 56.903 -3.784 4.444 1.00 0.21 H new ATOM 0 HA TYR A 55 56.482 -1.019 4.404 1.00 0.19 H new ATOM 0 HB2 TYR A 55 58.492 -2.920 3.291 1.00 0.21 H new ATOM 0 HB3 TYR A 55 58.452 -1.339 2.536 1.00 0.21 H new ATOM 0 HD1 TYR A 55 58.481 0.741 4.090 1.00 1.26 H new ATOM 0 HD2 TYR A 55 59.485 -3.213 5.424 1.00 1.21 H new ATOM 0 HE1 TYR A 55 59.676 1.702 6.037 1.00 1.29 H new ATOM 0 HE2 TYR A 55 60.681 -2.255 7.371 1.00 1.22 H new ATOM 0 HH TYR A 55 61.299 -0.403 8.456 1.00 0.49 H new ATOM 743 N ILE A 56 56.239 -0.375 1.780 1.00 0.23 N ATOM 744 CA ILE A 56 55.559 -0.022 0.509 1.00 0.23 C ATOM 745 C ILE A 56 56.361 1.065 -0.213 1.00 0.21 C ATOM 746 O ILE A 56 56.915 1.945 0.419 1.00 0.22 O ATOM 747 CB ILE A 56 54.157 0.499 0.824 1.00 0.24 C ATOM 748 CG1 ILE A 56 54.235 1.485 1.992 1.00 0.25 C ATOM 749 CG2 ILE A 56 53.254 -0.674 1.211 1.00 0.30 C ATOM 750 CD1 ILE A 56 53.288 2.657 1.736 1.00 0.54 C ATOM 0 H ILE A 56 56.907 0.315 2.124 1.00 0.23 H new ATOM 0 HA ILE A 56 55.489 -0.902 -0.131 1.00 0.23 H new ATOM 0 HB ILE A 56 53.748 1.001 -0.053 1.00 0.24 H new ATOM 0 HG12 ILE A 56 53.967 0.984 2.923 1.00 0.25 H new ATOM 0 HG13 ILE A 56 55.256 1.848 2.108 1.00 0.25 H new ATOM 0 HG21 ILE A 56 52.254 -0.304 1.436 1.00 0.30 H new ATOM 0 HG22 ILE A 56 53.202 -1.381 0.383 1.00 0.30 H new ATOM 0 HG23 ILE A 56 53.662 -1.173 2.090 1.00 0.30 H new ATOM 0 HD11 ILE A 56 53.344 3.359 2.568 1.00 0.54 H new ATOM 0 HD12 ILE A 56 53.576 3.163 0.815 1.00 0.54 H new ATOM 0 HD13 ILE A 56 52.267 2.286 1.642 1.00 0.54 H new ATOM 762 N PRO A 57 56.389 0.979 -1.517 1.00 0.21 N ATOM 763 CA PRO A 57 57.105 1.955 -2.355 1.00 0.22 C ATOM 764 C PRO A 57 56.316 3.269 -2.418 1.00 0.19 C ATOM 765 O PRO A 57 55.169 3.298 -2.816 1.00 0.19 O ATOM 766 CB PRO A 57 57.185 1.268 -3.721 1.00 0.24 C ATOM 767 CG PRO A 57 56.061 0.206 -3.746 1.00 0.24 C ATOM 768 CD PRO A 57 55.707 -0.093 -2.278 1.00 0.23 C ATOM 0 HA PRO A 57 58.092 2.220 -1.976 1.00 0.22 H new ATOM 0 HB2 PRO A 57 57.054 1.990 -4.527 1.00 0.24 H new ATOM 0 HB3 PRO A 57 58.161 0.804 -3.865 1.00 0.24 H new ATOM 0 HG2 PRO A 57 55.190 0.576 -4.287 1.00 0.24 H new ATOM 0 HG3 PRO A 57 56.393 -0.698 -4.257 1.00 0.24 H new ATOM 0 HD2 PRO A 57 54.629 -0.073 -2.116 1.00 0.23 H new ATOM 0 HD3 PRO A 57 56.057 -1.080 -1.977 1.00 0.23 H new ATOM 776 N SER A 58 56.922 4.351 -2.003 1.00 0.20 N ATOM 777 CA SER A 58 56.215 5.664 -2.009 1.00 0.19 C ATOM 778 C SER A 58 55.877 6.091 -3.440 1.00 0.20 C ATOM 779 O SER A 58 54.890 6.759 -3.675 1.00 0.20 O ATOM 780 CB SER A 58 57.116 6.718 -1.367 1.00 0.23 C ATOM 781 OG SER A 58 58.468 6.457 -1.720 1.00 0.71 O ATOM 0 H SER A 58 57.882 4.380 -1.658 1.00 0.20 H new ATOM 0 HA SER A 58 55.286 5.567 -1.447 1.00 0.19 H new ATOM 0 HB2 SER A 58 56.826 7.714 -1.702 1.00 0.23 H new ATOM 0 HB3 SER A 58 57.001 6.700 -0.283 1.00 0.23 H new ATOM 0 HG SER A 58 58.897 5.936 -1.009 1.00 0.71 H new ATOM 787 N ASN A 59 56.683 5.728 -4.398 1.00 0.23 N ATOM 788 CA ASN A 59 56.392 6.133 -5.798 1.00 0.28 C ATOM 789 C ASN A 59 55.147 5.394 -6.300 1.00 0.27 C ATOM 790 O ASN A 59 54.648 5.661 -7.375 1.00 0.37 O ATOM 791 CB ASN A 59 57.595 5.797 -6.681 1.00 0.35 C ATOM 792 CG ASN A 59 57.829 4.287 -6.691 1.00 0.38 C ATOM 793 OD1 ASN A 59 57.366 3.582 -5.818 1.00 0.53 O ATOM 794 ND2 ASN A 59 58.534 3.758 -7.653 1.00 0.54 N ATOM 0 H ASN A 59 57.528 5.170 -4.271 1.00 0.23 H new ATOM 0 HA ASN A 59 56.205 7.206 -5.839 1.00 0.28 H new ATOM 0 HB2 ASN A 59 57.422 6.153 -7.696 1.00 0.35 H new ATOM 0 HB3 ASN A 59 58.483 6.309 -6.310 1.00 0.35 H new ATOM 0 HD21 ASN A 59 58.696 2.751 -7.672 1.00 0.54 H new ATOM 0 HD22 ASN A 59 58.923 4.351 -8.386 1.00 0.54 H new ATOM 801 N TYR A 60 54.636 4.474 -5.526 1.00 0.25 N ATOM 802 CA TYR A 60 53.418 3.724 -5.952 1.00 0.26 C ATOM 803 C TYR A 60 52.216 4.190 -5.126 1.00 0.27 C ATOM 804 O TYR A 60 51.094 3.776 -5.363 1.00 0.34 O ATOM 805 CB TYR A 60 53.634 2.228 -5.726 1.00 0.27 C ATOM 806 CG TYR A 60 54.038 1.575 -7.025 1.00 0.26 C ATOM 807 CD1 TYR A 60 55.215 1.970 -7.666 1.00 1.29 C ATOM 808 CD2 TYR A 60 53.235 0.574 -7.588 1.00 1.18 C ATOM 809 CE1 TYR A 60 55.592 1.367 -8.870 1.00 1.30 C ATOM 810 CE2 TYR A 60 53.613 -0.029 -8.794 1.00 1.20 C ATOM 811 CZ TYR A 60 54.792 0.368 -9.435 1.00 0.38 C ATOM 812 OH TYR A 60 55.165 -0.225 -10.624 1.00 0.47 O ATOM 0 H TYR A 60 55.010 4.209 -4.615 1.00 0.25 H new ATOM 0 HA TYR A 60 53.231 3.911 -7.009 1.00 0.26 H new ATOM 0 HB2 TYR A 60 54.406 2.071 -4.973 1.00 0.27 H new ATOM 0 HB3 TYR A 60 52.720 1.771 -5.346 1.00 0.27 H new ATOM 0 HD1 TYR A 60 55.834 2.741 -7.231 1.00 1.29 H new ATOM 0 HD2 TYR A 60 52.326 0.268 -7.092 1.00 1.18 H new ATOM 0 HE1 TYR A 60 56.502 1.673 -9.364 1.00 1.30 H new ATOM 0 HE2 TYR A 60 52.995 -0.800 -9.229 1.00 1.20 H new ATOM 0 HH TYR A 60 55.859 0.316 -11.055 1.00 0.47 H new ATOM 822 N VAL A 61 52.443 5.048 -4.162 1.00 0.22 N ATOM 823 CA VAL A 61 51.321 5.552 -3.317 1.00 0.24 C ATOM 824 C VAL A 61 51.351 7.079 -3.292 1.00 0.26 C ATOM 825 O VAL A 61 52.320 7.701 -3.681 1.00 0.31 O ATOM 826 CB VAL A 61 51.452 5.012 -1.885 1.00 0.25 C ATOM 827 CG1 VAL A 61 52.892 5.170 -1.384 1.00 0.34 C ATOM 828 CG2 VAL A 61 50.515 5.783 -0.953 1.00 0.35 C ATOM 0 H VAL A 61 53.362 5.421 -3.925 1.00 0.22 H new ATOM 0 HA VAL A 61 50.376 5.210 -3.739 1.00 0.24 H new ATOM 0 HB VAL A 61 51.185 3.955 -1.889 1.00 0.25 H new ATOM 0 HG11 VAL A 61 52.968 4.783 -0.368 1.00 0.34 H new ATOM 0 HG12 VAL A 61 53.567 4.615 -2.036 1.00 0.34 H new ATOM 0 HG13 VAL A 61 53.166 6.225 -1.392 1.00 0.34 H new ATOM 0 HG21 VAL A 61 50.612 5.396 0.061 1.00 0.35 H new ATOM 0 HG22 VAL A 61 50.779 6.840 -0.965 1.00 0.35 H new ATOM 0 HG23 VAL A 61 49.486 5.662 -1.291 1.00 0.35 H new ATOM 838 N ALA A 62 50.294 7.685 -2.834 1.00 0.30 N ATOM 839 CA ALA A 62 50.251 9.174 -2.778 1.00 0.35 C ATOM 840 C ALA A 62 49.319 9.617 -1.646 1.00 0.39 C ATOM 841 O ALA A 62 48.398 8.910 -1.289 1.00 0.42 O ATOM 842 CB ALA A 62 49.730 9.720 -4.109 1.00 0.41 C ATOM 0 H ALA A 62 49.455 7.214 -2.495 1.00 0.30 H new ATOM 0 HA ALA A 62 51.254 9.559 -2.594 1.00 0.35 H new ATOM 0 HB1 ALA A 62 49.698 10.809 -4.068 1.00 0.41 H new ATOM 0 HB2 ALA A 62 50.393 9.406 -4.915 1.00 0.41 H new ATOM 0 HB3 ALA A 62 48.727 9.335 -4.293 1.00 0.41 H new ATOM 848 N PRO A 63 49.591 10.783 -1.116 1.00 0.46 N ATOM 849 CA PRO A 63 48.797 11.362 -0.018 1.00 0.55 C ATOM 850 C PRO A 63 47.496 11.962 -0.559 1.00 0.63 C ATOM 851 O PRO A 63 47.506 12.938 -1.284 1.00 0.92 O ATOM 852 CB PRO A 63 49.708 12.457 0.544 1.00 0.68 C ATOM 853 CG PRO A 63 50.697 12.825 -0.589 1.00 0.69 C ATOM 854 CD PRO A 63 50.716 11.631 -1.562 1.00 0.53 C ATOM 0 HA PRO A 63 48.505 10.628 0.733 1.00 0.55 H new ATOM 0 HB2 PRO A 63 49.127 13.327 0.850 1.00 0.68 H new ATOM 0 HB3 PRO A 63 50.242 12.104 1.426 1.00 0.68 H new ATOM 0 HG2 PRO A 63 50.381 13.735 -1.099 1.00 0.69 H new ATOM 0 HG3 PRO A 63 51.693 13.014 -0.188 1.00 0.69 H new ATOM 0 HD2 PRO A 63 50.585 11.956 -2.594 1.00 0.53 H new ATOM 0 HD3 PRO A 63 51.663 11.094 -1.515 1.00 0.53 H new ATOM 862 N SER A 64 46.376 11.389 -0.213 1.00 0.73 N ATOM 863 CA SER A 64 45.079 11.930 -0.709 1.00 0.85 C ATOM 864 C SER A 64 44.856 13.328 -0.128 1.00 1.73 C ATOM 865 O SER A 64 45.026 13.484 1.070 1.00 2.43 O ATOM 866 CB SER A 64 43.941 11.009 -0.271 1.00 1.44 C ATOM 867 OG SER A 64 42.712 11.505 -0.783 1.00 2.04 O ATOM 868 OXT SER A 64 44.520 14.218 -0.892 1.00 2.41 O ATOM 0 H SER A 64 46.303 10.570 0.391 1.00 0.73 H new ATOM 0 HA SER A 64 45.101 11.987 -1.797 1.00 0.85 H new ATOM 0 HB2 SER A 64 44.117 9.996 -0.634 1.00 1.44 H new ATOM 0 HB3 SER A 64 43.900 10.955 0.817 1.00 1.44 H new ATOM 0 HG SER A 64 41.980 10.916 -0.505 1.00 2.04 H new TER 874 SER A 64 ATOM 875 N VAL B 71 63.438 0.418 11.251 1.00 2.51 N ATOM 876 CA VAL B 71 64.206 1.496 10.565 1.00 2.00 C ATOM 877 C VAL B 71 65.350 0.875 9.761 1.00 1.43 C ATOM 878 O VAL B 71 66.509 1.145 10.005 1.00 1.65 O ATOM 879 CB VAL B 71 64.782 2.453 11.610 1.00 2.49 C ATOM 880 CG1 VAL B 71 65.755 3.421 10.935 1.00 2.94 C ATOM 881 CG2 VAL B 71 63.645 3.245 12.260 1.00 3.01 C ATOM 0 HA VAL B 71 63.544 2.043 9.894 1.00 2.00 H new ATOM 0 HB VAL B 71 65.309 1.881 12.373 1.00 2.49 H new ATOM 0 HG11 VAL B 71 66.165 4.103 11.680 1.00 2.94 H new ATOM 0 HG12 VAL B 71 66.566 2.858 10.472 1.00 2.94 H new ATOM 0 HG13 VAL B 71 65.228 3.993 10.171 1.00 2.94 H new ATOM 0 HG21 VAL B 71 64.056 3.927 13.005 1.00 3.01 H new ATOM 0 HG22 VAL B 71 63.117 3.817 11.497 1.00 3.01 H new ATOM 0 HG23 VAL B 71 62.951 2.556 12.742 1.00 3.01 H new ATOM 893 N SER B 72 65.037 0.043 8.806 1.00 1.24 N ATOM 894 CA SER B 72 66.116 -0.592 7.994 1.00 1.25 C ATOM 895 C SER B 72 65.549 -1.124 6.674 1.00 0.96 C ATOM 896 O SER B 72 66.223 -1.140 5.663 1.00 1.05 O ATOM 897 CB SER B 72 66.730 -1.749 8.783 1.00 1.97 C ATOM 898 OG SER B 72 67.574 -2.507 7.926 1.00 2.81 O ATOM 0 H SER B 72 64.086 -0.224 8.553 1.00 1.24 H new ATOM 0 HA SER B 72 66.878 0.156 7.775 1.00 1.25 H new ATOM 0 HB2 SER B 72 67.301 -1.365 9.628 1.00 1.97 H new ATOM 0 HB3 SER B 72 65.943 -2.383 9.192 1.00 1.97 H new ATOM 0 HG SER B 72 67.970 -3.249 8.429 1.00 2.81 H new ATOM 904 N LEU B 73 64.322 -1.569 6.673 1.00 0.71 N ATOM 905 CA LEU B 73 63.728 -2.109 5.413 1.00 0.51 C ATOM 906 C LEU B 73 63.035 -0.983 4.639 1.00 0.40 C ATOM 907 O LEU B 73 62.394 -1.214 3.633 1.00 0.40 O ATOM 908 CB LEU B 73 62.710 -3.223 5.718 1.00 0.46 C ATOM 909 CG LEU B 73 62.737 -3.598 7.204 1.00 0.56 C ATOM 910 CD1 LEU B 73 61.741 -4.728 7.464 1.00 0.63 C ATOM 911 CD2 LEU B 73 64.144 -4.063 7.587 1.00 0.71 C ATOM 0 H LEU B 73 63.706 -1.583 7.486 1.00 0.71 H new ATOM 0 HA LEU B 73 64.533 -2.528 4.810 1.00 0.51 H new ATOM 0 HB2 LEU B 73 61.709 -2.892 5.441 1.00 0.46 H new ATOM 0 HB3 LEU B 73 62.934 -4.102 5.113 1.00 0.46 H new ATOM 0 HG LEU B 73 62.465 -2.728 7.802 1.00 0.56 H new ATOM 0 HD11 LEU B 73 61.761 -4.994 8.521 1.00 0.63 H new ATOM 0 HD12 LEU B 73 60.738 -4.399 7.191 1.00 0.63 H new ATOM 0 HD13 LEU B 73 62.013 -5.598 6.866 1.00 0.63 H new ATOM 0 HD21 LEU B 73 64.164 -4.330 8.644 1.00 0.71 H new ATOM 0 HD22 LEU B 73 64.416 -4.932 6.988 1.00 0.71 H new ATOM 0 HD23 LEU B 73 64.856 -3.258 7.402 1.00 0.71 H new ATOM 923 N ALA B 74 63.162 0.233 5.094 1.00 0.36 N ATOM 924 CA ALA B 74 62.513 1.369 4.375 1.00 0.31 C ATOM 925 C ALA B 74 63.483 1.933 3.337 1.00 0.32 C ATOM 926 O ALA B 74 63.116 2.734 2.500 1.00 0.51 O ATOM 927 CB ALA B 74 62.169 2.477 5.372 1.00 0.37 C ATOM 0 H ALA B 74 63.686 0.490 5.931 1.00 0.36 H new ATOM 0 HA ALA B 74 61.606 1.012 3.887 1.00 0.31 H new ATOM 0 HB1 ALA B 74 61.695 3.306 4.846 1.00 0.37 H new ATOM 0 HB2 ALA B 74 61.485 2.088 6.127 1.00 0.37 H new ATOM 0 HB3 ALA B 74 63.081 2.828 5.855 1.00 0.37 H new ATOM 933 N ARG B 75 64.723 1.536 3.392 1.00 0.33 N ATOM 934 CA ARG B 75 65.714 2.066 2.416 1.00 0.35 C ATOM 935 C ARG B 75 65.894 1.072 1.270 1.00 0.35 C ATOM 936 O ARG B 75 66.727 0.189 1.323 1.00 0.56 O ATOM 937 CB ARG B 75 67.053 2.291 3.119 1.00 0.41 C ATOM 938 CG ARG B 75 67.147 3.749 3.573 1.00 0.88 C ATOM 939 CD ARG B 75 68.106 3.855 4.758 1.00 1.23 C ATOM 940 NE ARG B 75 69.507 3.923 4.255 1.00 1.83 N ATOM 941 CZ ARG B 75 70.460 4.384 5.021 1.00 2.39 C ATOM 942 NH1 ARG B 75 70.193 4.785 6.235 1.00 2.75 N ATOM 943 NH2 ARG B 75 71.684 4.442 4.571 1.00 3.19 N ATOM 0 H ARG B 75 65.093 0.869 4.069 1.00 0.33 H new ATOM 0 HA ARG B 75 65.353 3.013 2.014 1.00 0.35 H new ATOM 0 HB2 ARG B 75 67.143 1.624 3.977 1.00 0.41 H new ATOM 0 HB3 ARG B 75 67.875 2.055 2.444 1.00 0.41 H new ATOM 0 HG2 ARG B 75 67.497 4.375 2.752 1.00 0.88 H new ATOM 0 HG3 ARG B 75 66.161 4.117 3.856 1.00 0.88 H new ATOM 0 HD2 ARG B 75 67.876 4.742 5.348 1.00 1.23 H new ATOM 0 HD3 ARG B 75 67.985 2.994 5.416 1.00 1.23 H new ATOM 0 HE ARG B 75 69.723 3.608 3.309 1.00 1.83 H new ATOM 0 HH11 ARG B 75 69.237 4.739 6.589 1.00 2.75 H new ATOM 0 HH12 ARG B 75 70.940 5.144 6.829 1.00 2.75 H new ATOM 0 HH21 ARG B 75 71.894 4.128 3.624 1.00 3.19 H new ATOM 0 HH22 ARG B 75 72.430 4.801 5.167 1.00 3.19 H new ATOM 957 N ARG B 76 65.122 1.215 0.229 1.00 0.35 N ATOM 958 CA ARG B 76 65.247 0.288 -0.928 1.00 0.37 C ATOM 959 C ARG B 76 65.091 1.085 -2.225 1.00 0.33 C ATOM 960 O ARG B 76 64.590 2.192 -2.213 1.00 0.29 O ATOM 961 CB ARG B 76 64.157 -0.783 -0.846 1.00 0.43 C ATOM 962 CG ARG B 76 64.684 -1.985 -0.061 1.00 0.84 C ATOM 963 CD ARG B 76 63.523 -2.684 0.646 1.00 0.83 C ATOM 964 NE ARG B 76 63.049 -3.825 -0.188 1.00 1.01 N ATOM 965 CZ ARG B 76 62.342 -4.784 0.350 1.00 1.19 C ATOM 966 NH1 ARG B 76 62.039 -4.744 1.620 1.00 1.60 N ATOM 967 NH2 ARG B 76 61.937 -5.783 -0.385 1.00 2.06 N ATOM 0 H ARG B 76 64.408 1.937 0.130 1.00 0.35 H new ATOM 0 HA ARG B 76 66.224 -0.195 -0.910 1.00 0.37 H new ATOM 0 HB2 ARG B 76 63.270 -0.378 -0.360 1.00 0.43 H new ATOM 0 HB3 ARG B 76 63.859 -1.091 -1.848 1.00 0.43 H new ATOM 0 HG2 ARG B 76 65.185 -2.681 -0.734 1.00 0.84 H new ATOM 0 HG3 ARG B 76 65.425 -1.659 0.669 1.00 0.84 H new ATOM 0 HD2 ARG B 76 63.842 -3.043 1.625 1.00 0.83 H new ATOM 0 HD3 ARG B 76 62.708 -1.980 0.815 1.00 0.83 H new ATOM 0 HE ARG B 76 63.277 -3.858 -1.182 1.00 1.01 H new ATOM 0 HH11 ARG B 76 62.354 -3.963 2.195 1.00 1.60 H new ATOM 0 HH12 ARG B 76 61.487 -5.494 2.037 1.00 1.60 H new ATOM 0 HH21 ARG B 76 62.172 -5.815 -1.377 1.00 2.06 H new ATOM 0 HH22 ARG B 76 61.385 -6.532 0.032 1.00 2.06 H new ATOM 981 N PRO B 77 65.526 0.497 -3.308 1.00 0.38 N ATOM 982 CA PRO B 77 65.453 1.133 -4.633 1.00 0.38 C ATOM 983 C PRO B 77 64.019 1.091 -5.164 1.00 0.33 C ATOM 984 O PRO B 77 63.550 0.073 -5.631 1.00 0.36 O ATOM 985 CB PRO B 77 66.390 0.282 -5.494 1.00 0.47 C ATOM 986 CG PRO B 77 66.505 -1.089 -4.788 1.00 0.51 C ATOM 987 CD PRO B 77 66.121 -0.855 -3.315 1.00 0.47 C ATOM 0 HA PRO B 77 65.739 2.185 -4.624 1.00 0.38 H new ATOM 0 HB2 PRO B 77 65.994 0.167 -6.503 1.00 0.47 H new ATOM 0 HB3 PRO B 77 67.368 0.754 -5.587 1.00 0.47 H new ATOM 0 HG2 PRO B 77 65.842 -1.820 -5.250 1.00 0.51 H new ATOM 0 HG3 PRO B 77 67.518 -1.482 -4.867 1.00 0.51 H new ATOM 0 HD2 PRO B 77 65.412 -1.604 -2.964 1.00 0.47 H new ATOM 0 HD3 PRO B 77 66.992 -0.910 -2.662 1.00 0.47 H new ATOM 995 N LEU B 78 63.323 2.194 -5.091 1.00 0.32 N ATOM 996 CA LEU B 78 61.919 2.225 -5.588 1.00 0.33 C ATOM 997 C LEU B 78 61.835 1.469 -6.915 1.00 0.36 C ATOM 998 O LEU B 78 62.776 1.465 -7.683 1.00 0.43 O ATOM 999 CB LEU B 78 61.486 3.677 -5.798 1.00 0.39 C ATOM 1000 CG LEU B 78 61.167 4.315 -4.445 1.00 0.35 C ATOM 1001 CD1 LEU B 78 61.693 5.751 -4.420 1.00 0.56 C ATOM 1002 CD2 LEU B 78 59.652 4.325 -4.235 1.00 0.53 C ATOM 0 H LEU B 78 63.667 3.075 -4.708 1.00 0.32 H new ATOM 0 HA LEU B 78 61.262 1.753 -4.858 1.00 0.33 H new ATOM 0 HB2 LEU B 78 62.278 4.235 -6.298 1.00 0.39 H new ATOM 0 HB3 LEU B 78 60.611 3.716 -6.446 1.00 0.39 H new ATOM 0 HG LEU B 78 61.643 3.741 -3.650 1.00 0.35 H new ATOM 0 HD11 LEU B 78 61.465 6.205 -3.456 1.00 0.56 H new ATOM 0 HD12 LEU B 78 62.772 5.746 -4.573 1.00 0.56 H new ATOM 0 HD13 LEU B 78 61.217 6.327 -5.214 1.00 0.56 H new ATOM 0 HD21 LEU B 78 59.421 4.779 -3.271 1.00 0.53 H new ATOM 0 HD22 LEU B 78 59.178 4.901 -5.030 1.00 0.53 H new ATOM 0 HD23 LEU B 78 59.275 3.302 -4.254 1.00 0.53 H new ATOM 1014 N PRO B 79 60.710 0.845 -7.140 1.00 0.35 N ATOM 1015 CA PRO B 79 60.469 0.067 -8.362 1.00 0.40 C ATOM 1016 C PRO B 79 60.105 1.007 -9.517 1.00 0.42 C ATOM 1017 O PRO B 79 59.933 2.193 -9.316 1.00 0.42 O ATOM 1018 CB PRO B 79 59.288 -0.831 -7.984 1.00 0.41 C ATOM 1019 CG PRO B 79 58.566 -0.135 -6.807 1.00 0.35 C ATOM 1020 CD PRO B 79 59.571 0.859 -6.198 1.00 0.30 C ATOM 0 HA PRO B 79 61.335 -0.504 -8.696 1.00 0.40 H new ATOM 0 HB2 PRO B 79 58.613 -0.961 -8.830 1.00 0.41 H new ATOM 0 HB3 PRO B 79 59.633 -1.824 -7.695 1.00 0.41 H new ATOM 0 HG2 PRO B 79 57.671 0.382 -7.153 1.00 0.35 H new ATOM 0 HG3 PRO B 79 58.245 -0.865 -6.064 1.00 0.35 H new ATOM 0 HD2 PRO B 79 59.140 1.856 -6.108 1.00 0.30 H new ATOM 0 HD3 PRO B 79 59.878 0.553 -5.198 1.00 0.30 H new ATOM 1028 N PRO B 80 59.998 0.446 -10.691 1.00 0.46 N ATOM 1029 CA PRO B 80 59.652 1.208 -11.904 1.00 0.50 C ATOM 1030 C PRO B 80 58.162 1.557 -11.897 1.00 0.43 C ATOM 1031 O PRO B 80 57.313 0.689 -11.874 1.00 0.46 O ATOM 1032 CB PRO B 80 59.992 0.245 -13.044 1.00 0.58 C ATOM 1033 CG PRO B 80 59.977 -1.176 -12.431 1.00 0.58 C ATOM 1034 CD PRO B 80 60.204 -0.999 -10.918 1.00 0.51 C ATOM 0 HA PRO B 80 60.185 2.155 -11.989 1.00 0.50 H new ATOM 0 HB2 PRO B 80 59.265 0.327 -13.852 1.00 0.58 H new ATOM 0 HB3 PRO B 80 60.969 0.475 -13.469 1.00 0.58 H new ATOM 0 HG2 PRO B 80 59.027 -1.673 -12.626 1.00 0.58 H new ATOM 0 HG3 PRO B 80 60.757 -1.797 -12.871 1.00 0.58 H new ATOM 0 HD2 PRO B 80 59.503 -1.598 -10.337 1.00 0.51 H new ATOM 0 HD3 PRO B 80 61.207 -1.310 -10.626 1.00 0.51 H new ATOM 1042 N LEU B 81 57.836 2.822 -11.903 1.00 0.46 N ATOM 1043 CA LEU B 81 56.401 3.215 -11.882 1.00 0.43 C ATOM 1044 C LEU B 81 55.723 2.819 -13.197 1.00 0.41 C ATOM 1045 O LEU B 81 56.369 2.678 -14.216 1.00 0.43 O ATOM 1046 CB LEU B 81 56.267 4.734 -11.699 1.00 0.49 C ATOM 1047 CG LEU B 81 56.597 5.165 -10.259 1.00 0.57 C ATOM 1048 CD1 LEU B 81 55.768 6.390 -9.901 1.00 0.56 C ATOM 1049 CD2 LEU B 81 56.265 4.061 -9.258 1.00 0.75 C ATOM 0 H LEU B 81 58.500 3.596 -11.921 1.00 0.46 H new ATOM 0 HA LEU B 81 55.921 2.700 -11.050 1.00 0.43 H new ATOM 0 HB2 LEU B 81 56.934 5.244 -12.394 1.00 0.49 H new ATOM 0 HB3 LEU B 81 55.251 5.042 -11.948 1.00 0.49 H new ATOM 0 HG LEU B 81 57.664 5.382 -10.210 1.00 0.57 H new ATOM 0 HD11 LEU B 81 55.998 6.700 -8.882 1.00 0.56 H new ATOM 0 HD12 LEU B 81 56.003 7.202 -10.589 1.00 0.56 H new ATOM 0 HD13 LEU B 81 54.708 6.147 -9.976 1.00 0.56 H new ATOM 0 HD21 LEU B 81 56.510 4.398 -8.251 1.00 0.75 H new ATOM 0 HD22 LEU B 81 55.202 3.827 -9.314 1.00 0.75 H new ATOM 0 HD23 LEU B 81 56.846 3.169 -9.494 1.00 0.75 H new ATOM 1061 N PRO B 82 54.426 2.667 -13.119 1.00 0.43 N ATOM 1062 CA PRO B 82 53.583 2.304 -14.269 1.00 0.46 C ATOM 1063 C PRO B 82 53.305 3.535 -15.137 1.00 0.52 C ATOM 1064 O PRO B 82 53.245 3.381 -16.346 1.00 1.13 O ATOM 1065 CB PRO B 82 52.293 1.794 -13.616 1.00 0.51 C ATOM 1066 CG PRO B 82 52.249 2.395 -12.198 1.00 0.55 C ATOM 1067 CD PRO B 82 53.679 2.843 -11.859 1.00 0.49 C ATOM 1068 OXT PRO B 82 53.157 4.609 -14.578 1.00 1.23 O ATOM 0 HA PRO B 82 54.045 1.567 -14.927 1.00 0.46 H new ATOM 0 HB2 PRO B 82 51.420 2.099 -14.193 1.00 0.51 H new ATOM 0 HB3 PRO B 82 52.284 0.705 -13.575 1.00 0.51 H new ATOM 0 HG2 PRO B 82 51.560 3.239 -12.157 1.00 0.55 H new ATOM 0 HG3 PRO B 82 51.894 1.658 -11.477 1.00 0.55 H new ATOM 0 HD2 PRO B 82 53.702 3.880 -11.525 1.00 0.49 H new ATOM 0 HD3 PRO B 82 54.105 2.240 -11.057 1.00 0.49 H new TER 1076 PRO B 82 END