USER MOD reduce.3.24.130724 H: found=0, std=0, add=528, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 530 hydrogens (0 hets) HEADER COMPLEX (SIGNAL TRANSDUCTION/PEPTIDE) 09-NOV-95 1QWE TITLE C-SRC SH3 DOMAIN COMPLEXED WITH LIGAND APP12 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: ALA-PRO-PRO-LEU-PRO-PRO-ARG-ASN-ARG-PRO-ARG-LEU; COMPND 0 CHAIN: B; COMPND 1 SYNONYM: APP12; 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 II 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 1QWE 1 VERSN REVDAT 1 08-MAR-96 1QWE 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 1QWE 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 VAL A 35 -75.41 -125.24 REMARK 500 TYR A 55 174.32 -47.42 REMARK 500 ASN B 78 -92.15 28.85 REMARK 500 ARG B 81 -87.12 37.10 REMARK 500 REMARK 500 REMARK: NULL DBREF 1QWE A 1 64 UNP P00525 SRC_AVISR 77 140 DBREF 1QWE B 71 82 PDB 1QWE 1QWE 71 82 SEQADV 1QWE SER A 2 UNP P00525 ALA 78 CONFLICT SEQADV 1QWE HIS A 3 UNP P00525 LEU 79 CONFLICT SEQADV 1QWE 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 ALA PRO PRO LEU PRO PRO ARG ASN ARG PRO ARG LEU HELIX 1 1 SER A 58 TYR A 60 5 3 SHEET 1 A 5 VAL A 61 PRO A 63 0 SHEET 2 A 5 PHE A 10 ALA A 12 -1 N VAL A 11 O ALA A 62 SHEET 3 A 5 GLU A 30 ASN A 36 -1 N LEU A 32 O PHE A 10 SHEET 4 A 5 TRP A 42 SER A 47 -1 N HIS A 46 O GLN A 33 SHEET 5 A 5 GLN A 52 PRO A 57 -1 N ILE A 56 O TRP A 43 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 107:sc= 0.0934 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0.0633 USER MOD Single : A 9 THR OG1 : rot 19:sc= 0.434 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 69:sc= 1.88 USER MOD Single : A 20 THR OG1 : rot 103:sc= 1.25 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0922 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= -0.0148 K(o=-0.015,f=-1.1) USER MOD Single : A 36 ASN : amide:sc= -0.359 K(o=-0.36,f=-2.6!) USER MOD Single : A 37 ASN : amide:sc= -0.395 K(o=-0.4,f=-2.6!) USER MOD Single : A 38 THR OG1 : rot -36:sc= 0.877 USER MOD Single : A 46 HIS : no HD1:sc= -0.841 X(o=-0.84,f=-0.7) USER MOD Single : A 47 SER OG : rot 180:sc=-0.00859 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0282 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.016) 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 -88:sc= 0.912 USER MOD Single : A 59 ASN : amide:sc= -9.8! C(o=-9.8!,f=-15!) USER MOD Single : A 60 TYR OH : rot 12:sc= 0.657 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : B 78 ASN : amide:sc= -10.3! C(o=-10!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 9 51.884 5.061 11.204 1.00 1.03 N ATOM 2 CA THR A 9 50.639 5.472 10.496 1.00 0.62 C ATOM 3 C THR A 9 51.004 6.312 9.271 1.00 0.51 C ATOM 4 O THR A 9 51.132 7.518 9.348 1.00 0.69 O ATOM 5 CB THR A 9 49.765 6.302 11.439 1.00 0.97 C ATOM 6 OG1 THR A 9 49.778 5.717 12.733 1.00 1.29 O ATOM 7 CG2 THR A 9 48.332 6.340 10.907 1.00 1.29 C ATOM 0 HA THR A 9 50.091 4.584 10.180 1.00 0.62 H new ATOM 0 HB THR A 9 50.155 7.318 11.497 1.00 0.97 H new ATOM 0 HG1 THR A 9 50.554 5.124 12.816 1.00 1.29 H new ATOM 0 HG21 THR A 9 47.710 6.931 11.579 1.00 1.29 H new ATOM 0 HG22 THR A 9 48.324 6.791 9.915 1.00 1.29 H new ATOM 0 HG23 THR A 9 47.939 5.325 10.848 1.00 1.29 H new ATOM 14 N PHE A 10 51.171 5.686 8.139 1.00 0.40 N ATOM 15 CA PHE A 10 51.527 6.451 6.911 1.00 0.34 C ATOM 16 C PHE A 10 50.287 6.603 6.027 1.00 0.35 C ATOM 17 O PHE A 10 49.241 6.052 6.308 1.00 0.48 O ATOM 18 CB PHE A 10 52.614 5.701 6.141 1.00 0.36 C ATOM 19 CG PHE A 10 53.972 6.117 6.653 1.00 0.38 C ATOM 20 CD1 PHE A 10 54.156 6.374 8.017 1.00 1.24 C ATOM 21 CD2 PHE A 10 55.047 6.248 5.765 1.00 1.31 C ATOM 22 CE1 PHE A 10 55.414 6.761 8.493 1.00 1.25 C ATOM 23 CE2 PHE A 10 56.305 6.635 6.242 1.00 1.35 C ATOM 24 CZ PHE A 10 56.489 6.891 7.605 1.00 0.52 C ATOM 0 H PHE A 10 51.076 4.678 8.011 1.00 0.40 H new ATOM 0 HA PHE A 10 51.896 7.438 7.191 1.00 0.34 H new ATOM 0 HB2 PHE A 10 52.483 4.626 6.260 1.00 0.36 H new ATOM 0 HB3 PHE A 10 52.534 5.916 5.075 1.00 0.36 H new ATOM 0 HD1 PHE A 10 53.327 6.274 8.702 1.00 1.24 H new ATOM 0 HD2 PHE A 10 54.906 6.051 4.713 1.00 1.31 H new ATOM 0 HE1 PHE A 10 55.556 6.959 9.545 1.00 1.25 H new ATOM 0 HE2 PHE A 10 57.134 6.736 5.557 1.00 1.35 H new ATOM 0 HZ PHE A 10 57.460 7.189 7.972 1.00 0.52 H new ATOM 34 N VAL A 11 50.395 7.346 4.960 1.00 0.34 N ATOM 35 CA VAL A 11 49.223 7.532 4.060 1.00 0.39 C ATOM 36 C VAL A 11 49.687 7.486 2.603 1.00 0.35 C ATOM 37 O VAL A 11 50.572 8.215 2.201 1.00 0.43 O ATOM 38 CB VAL A 11 48.572 8.887 4.343 1.00 0.48 C ATOM 39 CG1 VAL A 11 47.276 9.009 3.541 1.00 0.67 C ATOM 40 CG2 VAL A 11 48.258 8.999 5.837 1.00 0.58 C ATOM 0 H VAL A 11 51.244 7.832 4.673 1.00 0.34 H new ATOM 0 HA VAL A 11 48.499 6.736 4.238 1.00 0.39 H new ATOM 0 HB VAL A 11 49.255 9.685 4.053 1.00 0.48 H new ATOM 0 HG11 VAL A 11 46.813 9.975 3.743 1.00 0.67 H new ATOM 0 HG12 VAL A 11 47.498 8.928 2.477 1.00 0.67 H new ATOM 0 HG13 VAL A 11 46.592 8.211 3.831 1.00 0.67 H new ATOM 0 HG21 VAL A 11 47.794 9.964 6.040 1.00 0.58 H new ATOM 0 HG22 VAL A 11 47.575 8.200 6.126 1.00 0.58 H new ATOM 0 HG23 VAL A 11 49.181 8.912 6.410 1.00 0.58 H new ATOM 50 N ALA A 12 49.098 6.635 1.808 1.00 0.38 N ATOM 51 CA ALA A 12 49.508 6.547 0.379 1.00 0.36 C ATOM 52 C ALA A 12 48.972 7.760 -0.381 1.00 0.43 C ATOM 53 O ALA A 12 47.809 7.825 -0.727 1.00 0.69 O ATOM 54 CB ALA A 12 48.941 5.269 -0.241 1.00 0.43 C ATOM 0 H ALA A 12 48.352 5.998 2.086 1.00 0.38 H new ATOM 0 HA ALA A 12 50.596 6.528 0.317 1.00 0.36 H new ATOM 0 HB1 ALA A 12 49.242 5.207 -1.287 1.00 0.43 H new ATOM 0 HB2 ALA A 12 49.323 4.402 0.299 1.00 0.43 H new ATOM 0 HB3 ALA A 12 47.853 5.285 -0.177 1.00 0.43 H new ATOM 60 N LEU A 13 49.812 8.722 -0.646 1.00 0.43 N ATOM 61 CA LEU A 13 49.352 9.931 -1.385 1.00 0.58 C ATOM 62 C LEU A 13 48.741 9.509 -2.722 1.00 0.53 C ATOM 63 O LEU A 13 47.745 10.050 -3.160 1.00 0.75 O ATOM 64 CB LEU A 13 50.543 10.854 -1.644 1.00 0.71 C ATOM 65 CG LEU A 13 51.062 11.406 -0.316 1.00 0.73 C ATOM 66 CD1 LEU A 13 52.383 12.140 -0.551 1.00 0.87 C ATOM 67 CD2 LEU A 13 50.035 12.379 0.266 1.00 0.86 C ATOM 0 H LEU A 13 50.797 8.723 -0.383 1.00 0.43 H new ATOM 0 HA LEU A 13 48.605 10.456 -0.790 1.00 0.58 H new ATOM 0 HB2 LEU A 13 51.335 10.308 -2.157 1.00 0.71 H new ATOM 0 HB3 LEU A 13 50.246 11.673 -2.299 1.00 0.71 H new ATOM 0 HG LEU A 13 51.222 10.585 0.382 1.00 0.73 H new ATOM 0 HD11 LEU A 13 52.754 12.534 0.395 1.00 0.87 H new ATOM 0 HD12 LEU A 13 53.115 11.448 -0.968 1.00 0.87 H new ATOM 0 HD13 LEU A 13 52.223 12.962 -1.249 1.00 0.87 H new ATOM 0 HD21 LEU A 13 50.403 12.774 1.213 1.00 0.86 H new ATOM 0 HD22 LEU A 13 49.876 13.201 -0.432 1.00 0.86 H new ATOM 0 HD23 LEU A 13 49.093 11.857 0.433 1.00 0.86 H new ATOM 79 N TYR A 14 49.336 8.551 -3.378 1.00 0.34 N ATOM 80 CA TYR A 14 48.796 8.099 -4.692 1.00 0.37 C ATOM 81 C TYR A 14 48.340 6.644 -4.585 1.00 0.38 C ATOM 82 O TYR A 14 48.718 5.930 -3.678 1.00 0.58 O ATOM 83 CB TYR A 14 49.892 8.200 -5.757 1.00 0.41 C ATOM 84 CG TYR A 14 50.811 9.353 -5.434 1.00 0.41 C ATOM 85 CD1 TYR A 14 50.293 10.537 -4.894 1.00 1.30 C ATOM 86 CD2 TYR A 14 52.184 9.236 -5.673 1.00 1.27 C ATOM 87 CE1 TYR A 14 51.151 11.602 -4.595 1.00 1.33 C ATOM 88 CE2 TYR A 14 53.040 10.300 -5.375 1.00 1.34 C ATOM 89 CZ TYR A 14 52.525 11.484 -4.835 1.00 0.65 C ATOM 90 OH TYR A 14 53.370 12.534 -4.542 1.00 0.83 O ATOM 0 H TYR A 14 50.173 8.061 -3.061 1.00 0.34 H new ATOM 0 HA TYR A 14 47.952 8.730 -4.969 1.00 0.37 H new ATOM 0 HB2 TYR A 14 50.460 7.270 -5.798 1.00 0.41 H new ATOM 0 HB3 TYR A 14 49.445 8.344 -6.741 1.00 0.41 H new ATOM 0 HD1 TYR A 14 49.233 10.628 -4.709 1.00 1.30 H new ATOM 0 HD2 TYR A 14 52.583 8.322 -6.088 1.00 1.27 H new ATOM 0 HE1 TYR A 14 50.752 12.515 -4.179 1.00 1.33 H new ATOM 0 HE2 TYR A 14 54.100 10.208 -5.562 1.00 1.34 H new ATOM 0 HH TYR A 14 54.291 12.286 -4.768 1.00 0.83 H new ATOM 100 N ASP A 15 47.543 6.194 -5.514 1.00 0.43 N ATOM 101 CA ASP A 15 47.081 4.780 -5.474 1.00 0.46 C ATOM 102 C ASP A 15 48.196 3.893 -6.024 1.00 0.42 C ATOM 103 O ASP A 15 48.721 4.138 -7.093 1.00 0.57 O ATOM 104 CB ASP A 15 45.827 4.624 -6.335 1.00 0.58 C ATOM 105 CG ASP A 15 44.780 5.651 -5.902 1.00 0.94 C ATOM 106 OD1 ASP A 15 45.138 6.808 -5.757 1.00 1.15 O ATOM 107 OD2 ASP A 15 43.637 5.263 -5.720 1.00 1.85 O ATOM 0 H ASP A 15 47.192 6.744 -6.298 1.00 0.43 H new ATOM 0 HA ASP A 15 46.843 4.492 -4.450 1.00 0.46 H new ATOM 0 HB2 ASP A 15 46.076 4.764 -7.387 1.00 0.58 H new ATOM 0 HB3 ASP A 15 45.426 3.615 -6.233 1.00 0.58 H new ATOM 112 N TYR A 16 48.579 2.874 -5.306 1.00 0.39 N ATOM 113 CA TYR A 16 49.673 2.000 -5.805 1.00 0.34 C ATOM 114 C TYR A 16 49.102 0.672 -6.300 1.00 0.37 C ATOM 115 O TYR A 16 48.370 0.000 -5.601 1.00 0.44 O ATOM 116 CB TYR A 16 50.686 1.752 -4.686 1.00 0.33 C ATOM 117 CG TYR A 16 51.616 0.640 -5.069 1.00 0.36 C ATOM 118 CD1 TYR A 16 52.265 0.694 -6.295 1.00 1.26 C ATOM 119 CD2 TYR A 16 51.838 -0.426 -4.197 1.00 1.18 C ATOM 120 CE1 TYR A 16 53.147 -0.328 -6.668 1.00 1.27 C ATOM 121 CE2 TYR A 16 52.719 -1.451 -4.560 1.00 1.22 C ATOM 122 CZ TYR A 16 53.373 -1.403 -5.799 1.00 0.47 C ATOM 123 OH TYR A 16 54.244 -2.411 -6.160 1.00 0.54 O ATOM 0 H TYR A 16 48.185 2.611 -4.403 1.00 0.39 H new ATOM 0 HA TYR A 16 50.174 2.496 -6.637 1.00 0.34 H new ATOM 0 HB2 TYR A 16 51.255 2.661 -4.492 1.00 0.33 H new ATOM 0 HB3 TYR A 16 50.165 1.499 -3.763 1.00 0.33 H new ATOM 0 HD1 TYR A 16 52.090 1.525 -6.962 1.00 1.26 H new ATOM 0 HD2 TYR A 16 51.331 -0.460 -3.244 1.00 1.18 H new ATOM 0 HE1 TYR A 16 53.651 -0.287 -7.622 1.00 1.27 H new ATOM 0 HE2 TYR A 16 52.895 -2.277 -3.887 1.00 1.22 H new ATOM 0 HH TYR A 16 55.161 -2.065 -6.166 1.00 0.54 H new ATOM 133 N GLU A 17 49.436 0.291 -7.504 1.00 0.40 N ATOM 134 CA GLU A 17 48.921 -0.992 -8.058 1.00 0.45 C ATOM 135 C GLU A 17 49.974 -2.087 -7.874 1.00 0.47 C ATOM 136 O GLU A 17 50.913 -2.193 -8.638 1.00 0.77 O ATOM 137 CB GLU A 17 48.623 -0.819 -9.548 1.00 0.55 C ATOM 138 CG GLU A 17 47.155 -0.428 -9.735 1.00 1.46 C ATOM 139 CD GLU A 17 46.931 0.045 -11.172 1.00 2.04 C ATOM 140 OE1 GLU A 17 47.726 -0.317 -12.024 1.00 2.67 O ATOM 141 OE2 GLU A 17 45.969 0.760 -11.397 1.00 2.56 O ATOM 0 H GLU A 17 50.046 0.817 -8.130 1.00 0.40 H new ATOM 0 HA GLU A 17 48.008 -1.274 -7.533 1.00 0.45 H new ATOM 0 HB2 GLU A 17 49.271 -0.052 -9.972 1.00 0.55 H new ATOM 0 HB3 GLU A 17 48.834 -1.746 -10.082 1.00 0.55 H new ATOM 0 HG2 GLU A 17 46.510 -1.279 -9.517 1.00 1.46 H new ATOM 0 HG3 GLU A 17 46.886 0.363 -9.035 1.00 1.46 H new ATOM 148 N SER A 18 49.824 -2.903 -6.868 1.00 0.56 N ATOM 149 CA SER A 18 50.813 -3.992 -6.635 1.00 0.59 C ATOM 150 C SER A 18 50.974 -4.815 -7.915 1.00 0.49 C ATOM 151 O SER A 18 50.008 -5.188 -8.550 1.00 0.57 O ATOM 152 CB SER A 18 50.314 -4.896 -5.508 1.00 0.78 C ATOM 153 OG SER A 18 49.624 -6.006 -6.067 1.00 1.37 O ATOM 0 H SER A 18 49.058 -2.862 -6.196 1.00 0.56 H new ATOM 0 HA SER A 18 51.774 -3.560 -6.357 1.00 0.59 H new ATOM 0 HB2 SER A 18 51.153 -5.241 -4.905 1.00 0.78 H new ATOM 0 HB3 SER A 18 49.653 -4.338 -4.845 1.00 0.78 H new ATOM 0 HG SER A 18 50.177 -6.811 -5.983 1.00 1.37 H new ATOM 159 N ARG A 19 52.188 -5.102 -8.298 1.00 0.59 N ATOM 160 CA ARG A 19 52.406 -5.902 -9.536 1.00 0.69 C ATOM 161 C ARG A 19 52.659 -7.363 -9.157 1.00 0.70 C ATOM 162 O ARG A 19 52.682 -8.238 -10.000 1.00 0.86 O ATOM 163 CB ARG A 19 53.618 -5.354 -10.292 1.00 0.94 C ATOM 164 CG ARG A 19 53.344 -3.910 -10.718 1.00 1.10 C ATOM 165 CD ARG A 19 54.648 -3.112 -10.686 1.00 1.18 C ATOM 166 NE ARG A 19 55.460 -3.440 -11.892 1.00 1.50 N ATOM 167 CZ ARG A 19 56.621 -2.869 -12.077 1.00 1.93 C ATOM 168 NH1 ARG A 19 57.076 -2.010 -11.205 1.00 2.43 N ATOM 169 NH2 ARG A 19 57.327 -3.159 -13.135 1.00 2.38 N ATOM 0 H ARG A 19 53.036 -4.818 -7.808 1.00 0.59 H new ATOM 0 HA ARG A 19 51.523 -5.837 -10.172 1.00 0.69 H new ATOM 0 HB2 ARG A 19 54.504 -5.396 -9.659 1.00 0.94 H new ATOM 0 HB3 ARG A 19 53.823 -5.970 -11.168 1.00 0.94 H new ATOM 0 HG2 ARG A 19 52.918 -3.890 -11.721 1.00 1.10 H new ATOM 0 HG3 ARG A 19 52.611 -3.456 -10.051 1.00 1.10 H new ATOM 0 HD2 ARG A 19 54.433 -2.044 -10.659 1.00 1.18 H new ATOM 0 HD3 ARG A 19 55.209 -3.347 -9.782 1.00 1.18 H new ATOM 0 HE ARG A 19 55.109 -4.112 -12.575 1.00 1.50 H new ATOM 0 HH11 ARG A 19 56.525 -1.783 -10.377 1.00 2.43 H new ATOM 0 HH12 ARG A 19 57.982 -1.566 -11.352 1.00 2.43 H new ATOM 0 HH21 ARG A 19 56.973 -3.830 -13.816 1.00 2.38 H new ATOM 0 HH22 ARG A 19 58.233 -2.714 -13.281 1.00 2.38 H new ATOM 183 N THR A 20 52.847 -7.635 -7.895 1.00 0.69 N ATOM 184 CA THR A 20 53.097 -9.039 -7.463 1.00 0.82 C ATOM 185 C THR A 20 52.260 -9.346 -6.220 1.00 0.80 C ATOM 186 O THR A 20 51.591 -8.486 -5.682 1.00 0.82 O ATOM 187 CB THR A 20 54.582 -9.215 -7.135 1.00 0.94 C ATOM 188 OG1 THR A 20 55.156 -7.947 -6.852 1.00 1.57 O ATOM 189 CG2 THR A 20 55.298 -9.848 -8.328 1.00 1.80 C ATOM 0 H THR A 20 52.838 -6.945 -7.144 1.00 0.69 H new ATOM 0 HA THR A 20 52.819 -9.722 -8.266 1.00 0.82 H new ATOM 0 HB THR A 20 54.689 -9.864 -6.266 1.00 0.94 H new ATOM 0 HG1 THR A 20 55.264 -7.846 -5.883 1.00 1.57 H new ATOM 0 HG21 THR A 20 56.355 -9.973 -8.093 1.00 1.80 H new ATOM 0 HG22 THR A 20 54.857 -10.821 -8.543 1.00 1.80 H new ATOM 0 HG23 THR A 20 55.194 -9.202 -9.200 1.00 1.80 H new ATOM 197 N GLU A 21 52.291 -10.566 -5.759 1.00 0.96 N ATOM 198 CA GLU A 21 51.496 -10.927 -4.551 1.00 1.03 C ATOM 199 C GLU A 21 52.285 -10.566 -3.290 1.00 0.83 C ATOM 200 O GLU A 21 51.795 -10.686 -2.185 1.00 0.95 O ATOM 201 CB GLU A 21 51.209 -12.430 -4.561 1.00 1.33 C ATOM 202 CG GLU A 21 49.739 -12.672 -4.212 1.00 1.88 C ATOM 203 CD GLU A 21 49.453 -14.175 -4.220 1.00 2.32 C ATOM 204 OE1 GLU A 21 50.359 -14.932 -3.910 1.00 3.11 O ATOM 205 OE2 GLU A 21 48.334 -14.544 -4.536 1.00 2.42 O ATOM 0 H GLU A 21 52.832 -11.329 -6.166 1.00 0.96 H new ATOM 0 HA GLU A 21 50.555 -10.376 -4.558 1.00 1.03 H new ATOM 0 HB2 GLU A 21 51.434 -12.847 -5.542 1.00 1.33 H new ATOM 0 HB3 GLU A 21 51.853 -12.939 -3.843 1.00 1.33 H new ATOM 0 HG2 GLU A 21 49.513 -12.253 -3.231 1.00 1.88 H new ATOM 0 HG3 GLU A 21 49.095 -12.165 -4.931 1.00 1.88 H new ATOM 212 N THR A 22 53.505 -10.126 -3.445 1.00 0.70 N ATOM 213 CA THR A 22 54.322 -9.761 -2.254 1.00 0.66 C ATOM 214 C THR A 22 54.109 -8.283 -1.918 1.00 0.56 C ATOM 215 O THR A 22 54.782 -7.726 -1.075 1.00 0.80 O ATOM 216 CB THR A 22 55.802 -10.005 -2.558 1.00 0.83 C ATOM 217 OG1 THR A 22 55.959 -10.290 -3.941 1.00 1.43 O ATOM 218 CG2 THR A 22 56.308 -11.187 -1.730 1.00 1.60 C ATOM 0 H THR A 22 53.970 -10.004 -4.345 1.00 0.70 H new ATOM 0 HA THR A 22 54.017 -10.373 -1.405 1.00 0.66 H new ATOM 0 HB THR A 22 56.377 -9.115 -2.303 1.00 0.83 H new ATOM 0 HG1 THR A 22 56.907 -10.445 -4.138 1.00 1.43 H new ATOM 0 HG21 THR A 22 57.362 -11.359 -1.948 1.00 1.60 H new ATOM 0 HG22 THR A 22 56.188 -10.966 -0.669 1.00 1.60 H new ATOM 0 HG23 THR A 22 55.735 -12.079 -1.982 1.00 1.60 H new ATOM 226 N ASP A 23 53.178 -7.643 -2.572 1.00 0.53 N ATOM 227 CA ASP A 23 52.928 -6.202 -2.286 1.00 0.42 C ATOM 228 C ASP A 23 51.422 -5.945 -2.216 1.00 0.45 C ATOM 229 O ASP A 23 50.629 -6.696 -2.748 1.00 0.59 O ATOM 230 CB ASP A 23 53.545 -5.348 -3.396 1.00 0.49 C ATOM 231 CG ASP A 23 54.887 -5.950 -3.818 1.00 0.62 C ATOM 232 OD1 ASP A 23 54.878 -7.036 -4.375 1.00 1.37 O ATOM 233 OD2 ASP A 23 55.901 -5.316 -3.578 1.00 1.28 O ATOM 0 H ASP A 23 52.581 -8.054 -3.290 1.00 0.53 H new ATOM 0 HA ASP A 23 53.382 -5.938 -1.331 1.00 0.42 H new ATOM 0 HB2 ASP A 23 52.870 -5.302 -4.251 1.00 0.49 H new ATOM 0 HB3 ASP A 23 53.687 -4.326 -3.046 1.00 0.49 H new ATOM 238 N LEU A 24 51.021 -4.890 -1.561 1.00 0.41 N ATOM 239 CA LEU A 24 49.567 -4.587 -1.454 1.00 0.51 C ATOM 240 C LEU A 24 49.261 -3.279 -2.186 1.00 0.46 C ATOM 241 O LEU A 24 49.922 -2.278 -1.994 1.00 0.58 O ATOM 242 CB LEU A 24 49.181 -4.453 0.021 1.00 0.63 C ATOM 243 CG LEU A 24 48.639 -5.790 0.527 1.00 0.78 C ATOM 244 CD1 LEU A 24 48.424 -5.716 2.040 1.00 1.78 C ATOM 245 CD2 LEU A 24 47.306 -6.092 -0.162 1.00 1.09 C ATOM 0 H LEU A 24 51.638 -4.225 -1.095 1.00 0.41 H new ATOM 0 HA LEU A 24 48.993 -5.396 -1.906 1.00 0.51 H new ATOM 0 HB2 LEU A 24 50.048 -4.153 0.610 1.00 0.63 H new ATOM 0 HB3 LEU A 24 48.429 -3.674 0.142 1.00 0.63 H new ATOM 0 HG LEU A 24 49.355 -6.580 0.301 1.00 0.78 H new ATOM 0 HD11 LEU A 24 48.038 -6.670 2.400 1.00 1.78 H new ATOM 0 HD12 LEU A 24 49.372 -5.500 2.532 1.00 1.78 H new ATOM 0 HD13 LEU A 24 47.709 -4.926 2.268 1.00 1.78 H new ATOM 0 HD21 LEU A 24 46.918 -7.045 0.198 1.00 1.09 H new ATOM 0 HD22 LEU A 24 46.592 -5.301 0.065 1.00 1.09 H new ATOM 0 HD23 LEU A 24 47.458 -6.146 -1.240 1.00 1.09 H new ATOM 257 N SER A 25 48.264 -3.283 -3.026 1.00 0.43 N ATOM 258 CA SER A 25 47.910 -2.046 -3.777 1.00 0.41 C ATOM 259 C SER A 25 47.052 -1.136 -2.898 1.00 0.43 C ATOM 260 O SER A 25 46.098 -1.574 -2.286 1.00 0.57 O ATOM 261 CB SER A 25 47.116 -2.429 -5.026 1.00 0.48 C ATOM 262 OG SER A 25 47.248 -3.826 -5.256 1.00 0.86 O ATOM 0 H SER A 25 47.677 -4.093 -3.226 1.00 0.43 H new ATOM 0 HA SER A 25 48.822 -1.521 -4.061 1.00 0.41 H new ATOM 0 HB2 SER A 25 46.066 -2.167 -4.898 1.00 0.48 H new ATOM 0 HB3 SER A 25 47.481 -1.871 -5.888 1.00 0.48 H new ATOM 0 HG SER A 25 46.739 -4.075 -6.055 1.00 0.86 H new ATOM 268 N PHE A 26 47.368 0.131 -2.837 1.00 0.38 N ATOM 269 CA PHE A 26 46.544 1.050 -2.005 1.00 0.43 C ATOM 270 C PHE A 26 45.970 2.166 -2.880 1.00 0.46 C ATOM 271 O PHE A 26 46.161 2.189 -4.079 1.00 0.48 O ATOM 272 CB PHE A 26 47.383 1.662 -0.876 1.00 0.40 C ATOM 273 CG PHE A 26 48.737 2.104 -1.371 1.00 0.33 C ATOM 274 CD1 PHE A 26 48.828 3.161 -2.276 1.00 1.03 C ATOM 275 CD2 PHE A 26 49.899 1.490 -0.891 1.00 1.13 C ATOM 276 CE1 PHE A 26 50.081 3.606 -2.711 1.00 1.02 C ATOM 277 CE2 PHE A 26 51.153 1.937 -1.319 1.00 1.13 C ATOM 278 CZ PHE A 26 51.245 2.996 -2.231 1.00 0.30 C ATOM 0 H PHE A 26 48.153 0.564 -3.323 1.00 0.38 H new ATOM 0 HA PHE A 26 45.730 0.476 -1.562 1.00 0.43 H new ATOM 0 HB2 PHE A 26 46.854 2.514 -0.449 1.00 0.40 H new ATOM 0 HB3 PHE A 26 47.507 0.932 -0.077 1.00 0.40 H new ATOM 0 HD1 PHE A 26 47.930 3.637 -2.642 1.00 1.03 H new ATOM 0 HD2 PHE A 26 49.827 0.671 -0.190 1.00 1.13 H new ATOM 0 HE1 PHE A 26 50.150 4.420 -3.417 1.00 1.02 H new ATOM 0 HE2 PHE A 26 52.050 1.466 -0.946 1.00 1.13 H new ATOM 0 HZ PHE A 26 52.213 3.341 -2.563 1.00 0.30 H new ATOM 288 N LYS A 27 45.258 3.087 -2.288 1.00 0.52 N ATOM 289 CA LYS A 27 44.663 4.196 -3.085 1.00 0.58 C ATOM 290 C LYS A 27 45.051 5.540 -2.464 1.00 0.53 C ATOM 291 O LYS A 27 45.732 5.597 -1.459 1.00 0.54 O ATOM 292 CB LYS A 27 43.138 4.060 -3.088 1.00 0.71 C ATOM 293 CG LYS A 27 42.743 2.750 -3.771 1.00 1.24 C ATOM 294 CD LYS A 27 41.510 2.982 -4.646 1.00 1.68 C ATOM 295 CE LYS A 27 40.289 3.217 -3.756 1.00 2.20 C ATOM 296 NZ LYS A 27 39.060 2.766 -4.469 1.00 2.95 N ATOM 0 H LYS A 27 45.063 3.119 -1.287 1.00 0.52 H new ATOM 0 HA LYS A 27 45.037 4.147 -4.108 1.00 0.58 H new ATOM 0 HB2 LYS A 27 42.759 4.078 -2.066 1.00 0.71 H new ATOM 0 HB3 LYS A 27 42.688 4.905 -3.610 1.00 0.71 H new ATOM 0 HG2 LYS A 27 43.569 2.381 -4.379 1.00 1.24 H new ATOM 0 HG3 LYS A 27 42.532 1.986 -3.022 1.00 1.24 H new ATOM 0 HD2 LYS A 27 41.670 3.842 -5.297 1.00 1.68 H new ATOM 0 HD3 LYS A 27 41.342 2.120 -5.292 1.00 1.68 H new ATOM 0 HE2 LYS A 27 40.399 2.672 -2.818 1.00 2.20 H new ATOM 0 HE3 LYS A 27 40.208 4.274 -3.503 1.00 2.20 H new ATOM 0 HZ1 LYS A 27 38.229 2.926 -3.864 1.00 2.95 H new ATOM 0 HZ2 LYS A 27 38.954 3.305 -5.352 1.00 2.95 H new ATOM 0 HZ3 LYS A 27 39.138 1.753 -4.689 1.00 2.95 H new ATOM 310 N LYS A 28 44.623 6.622 -3.054 1.00 0.53 N ATOM 311 CA LYS A 28 44.967 7.960 -2.499 1.00 0.53 C ATOM 312 C LYS A 28 44.123 8.227 -1.251 1.00 0.54 C ATOM 313 O LYS A 28 42.921 8.390 -1.326 1.00 0.72 O ATOM 314 CB LYS A 28 44.681 9.036 -3.548 1.00 0.59 C ATOM 315 CG LYS A 28 44.779 10.419 -2.900 1.00 0.87 C ATOM 316 CD LYS A 28 44.562 11.497 -3.964 1.00 1.12 C ATOM 317 CE LYS A 28 44.871 12.872 -3.368 1.00 1.76 C ATOM 318 NZ LYS A 28 44.527 13.931 -4.359 1.00 2.14 N ATOM 0 H LYS A 28 44.049 6.637 -3.897 1.00 0.53 H new ATOM 0 HA LYS A 28 46.024 7.983 -2.234 1.00 0.53 H new ATOM 0 HB2 LYS A 28 45.393 8.956 -4.370 1.00 0.59 H new ATOM 0 HB3 LYS A 28 43.687 8.891 -3.972 1.00 0.59 H new ATOM 0 HG2 LYS A 28 44.033 10.516 -2.111 1.00 0.87 H new ATOM 0 HG3 LYS A 28 45.756 10.545 -2.433 1.00 0.87 H new ATOM 0 HD2 LYS A 28 45.205 11.309 -4.824 1.00 1.12 H new ATOM 0 HD3 LYS A 28 43.533 11.467 -4.323 1.00 1.12 H new ATOM 0 HE2 LYS A 28 44.302 13.019 -2.450 1.00 1.76 H new ATOM 0 HE3 LYS A 28 45.926 12.936 -3.102 1.00 1.76 H new ATOM 0 HZ1 LYS A 28 44.737 14.866 -3.955 1.00 2.14 H new ATOM 0 HZ2 LYS A 28 45.089 13.793 -5.223 1.00 2.14 H new ATOM 0 HZ3 LYS A 28 43.515 13.873 -4.591 1.00 2.14 H new ATOM 332 N GLY A 29 44.743 8.274 -0.104 1.00 0.51 N ATOM 333 CA GLY A 29 43.976 8.530 1.147 1.00 0.57 C ATOM 334 C GLY A 29 43.871 7.237 1.959 1.00 0.55 C ATOM 335 O GLY A 29 43.280 7.207 3.020 1.00 0.65 O ATOM 0 H GLY A 29 45.747 8.146 0.021 1.00 0.51 H new ATOM 0 HA2 GLY A 29 44.470 9.302 1.737 1.00 0.57 H new ATOM 0 HA3 GLY A 29 42.980 8.901 0.905 1.00 0.57 H new ATOM 339 N GLU A 30 44.439 6.167 1.471 1.00 0.48 N ATOM 340 CA GLU A 30 44.368 4.881 2.220 1.00 0.50 C ATOM 341 C GLU A 30 45.450 4.863 3.301 1.00 0.41 C ATOM 342 O GLU A 30 46.603 5.146 3.044 1.00 0.44 O ATOM 343 CB GLU A 30 44.592 3.714 1.256 1.00 0.57 C ATOM 344 CG GLU A 30 44.441 2.392 2.011 1.00 0.65 C ATOM 345 CD GLU A 30 43.860 1.331 1.075 1.00 0.70 C ATOM 346 OE1 GLU A 30 44.100 1.426 -0.117 1.00 0.77 O ATOM 347 OE2 GLU A 30 43.184 0.442 1.566 1.00 1.21 O ATOM 0 H GLU A 30 44.948 6.128 0.588 1.00 0.48 H new ATOM 0 HA GLU A 30 43.386 4.784 2.684 1.00 0.50 H new ATOM 0 HB2 GLU A 30 43.874 3.762 0.437 1.00 0.57 H new ATOM 0 HB3 GLU A 30 45.586 3.780 0.813 1.00 0.57 H new ATOM 0 HG2 GLU A 30 45.409 2.066 2.391 1.00 0.65 H new ATOM 0 HG3 GLU A 30 43.789 2.527 2.874 1.00 0.65 H new ATOM 354 N ARG A 31 45.088 4.533 4.510 1.00 0.49 N ATOM 355 CA ARG A 31 46.097 4.498 5.605 1.00 0.47 C ATOM 356 C ARG A 31 46.834 3.158 5.576 1.00 0.40 C ATOM 357 O ARG A 31 46.237 2.114 5.404 1.00 0.53 O ATOM 358 CB ARG A 31 45.394 4.664 6.954 1.00 0.62 C ATOM 359 CG ARG A 31 45.264 6.152 7.283 1.00 0.92 C ATOM 360 CD ARG A 31 45.129 6.330 8.796 1.00 1.34 C ATOM 361 NE ARG A 31 43.748 6.788 9.120 1.00 1.97 N ATOM 362 CZ ARG A 31 43.410 8.036 8.934 1.00 2.62 C ATOM 363 NH1 ARG A 31 44.280 8.889 8.463 1.00 2.92 N ATOM 364 NH2 ARG A 31 42.200 8.431 9.221 1.00 3.49 N ATOM 0 H ARG A 31 44.138 4.286 4.787 1.00 0.49 H new ATOM 0 HA ARG A 31 46.811 5.309 5.466 1.00 0.47 H new ATOM 0 HB2 ARG A 31 44.408 4.201 6.921 1.00 0.62 H new ATOM 0 HB3 ARG A 31 45.959 4.156 7.735 1.00 0.62 H new ATOM 0 HG2 ARG A 31 46.137 6.693 6.919 1.00 0.92 H new ATOM 0 HG3 ARG A 31 44.395 6.572 6.778 1.00 0.92 H new ATOM 0 HD2 ARG A 31 45.340 5.389 9.304 1.00 1.34 H new ATOM 0 HD3 ARG A 31 45.858 7.057 9.154 1.00 1.34 H new ATOM 0 HE ARG A 31 43.065 6.125 9.488 1.00 1.97 H new ATOM 0 HH11 ARG A 31 45.226 8.581 8.239 1.00 2.92 H new ATOM 0 HH12 ARG A 31 44.013 9.863 8.319 1.00 2.92 H new ATOM 0 HH21 ARG A 31 41.520 7.766 9.590 1.00 3.49 H new ATOM 0 HH22 ARG A 31 41.934 9.405 9.077 1.00 3.49 H new ATOM 378 N LEU A 32 48.128 3.178 5.742 1.00 0.36 N ATOM 379 CA LEU A 32 48.901 1.905 5.724 1.00 0.36 C ATOM 380 C LEU A 32 49.873 1.883 6.905 1.00 0.35 C ATOM 381 O LEU A 32 50.654 2.794 7.095 1.00 0.50 O ATOM 382 CB LEU A 32 49.686 1.803 4.416 1.00 0.45 C ATOM 383 CG LEU A 32 48.716 1.592 3.253 1.00 0.63 C ATOM 384 CD1 LEU A 32 48.835 2.758 2.270 1.00 0.92 C ATOM 385 CD2 LEU A 32 49.060 0.285 2.535 1.00 0.87 C ATOM 0 H LEU A 32 48.683 4.021 5.889 1.00 0.36 H new ATOM 0 HA LEU A 32 48.215 1.062 5.802 1.00 0.36 H new ATOM 0 HB2 LEU A 32 50.268 2.711 4.257 1.00 0.45 H new ATOM 0 HB3 LEU A 32 50.393 0.975 4.468 1.00 0.45 H new ATOM 0 HG LEU A 32 47.696 1.542 3.635 1.00 0.63 H new ATOM 0 HD11 LEU A 32 48.143 2.607 1.441 1.00 0.92 H new ATOM 0 HD12 LEU A 32 48.592 3.690 2.780 1.00 0.92 H new ATOM 0 HD13 LEU A 32 49.854 2.809 1.887 1.00 0.92 H new ATOM 0 HD21 LEU A 32 48.369 0.133 1.706 1.00 0.87 H new ATOM 0 HD22 LEU A 32 50.080 0.337 2.153 1.00 0.87 H new ATOM 0 HD23 LEU A 32 48.976 -0.547 3.234 1.00 0.87 H new ATOM 397 N GLN A 33 49.832 0.850 7.700 1.00 0.29 N ATOM 398 CA GLN A 33 50.755 0.773 8.866 1.00 0.31 C ATOM 399 C GLN A 33 52.145 0.353 8.387 1.00 0.32 C ATOM 400 O GLN A 33 52.401 -0.809 8.137 1.00 0.57 O ATOM 401 CB GLN A 33 50.227 -0.256 9.868 1.00 0.36 C ATOM 402 CG GLN A 33 50.580 0.188 11.288 1.00 0.93 C ATOM 403 CD GLN A 33 49.888 -0.730 12.298 1.00 1.29 C ATOM 404 OE1 GLN A 33 49.624 -1.880 12.009 1.00 2.16 O ATOM 405 NE2 GLN A 33 49.581 -0.267 13.478 1.00 1.72 N ATOM 0 H GLN A 33 49.200 0.057 7.593 1.00 0.29 H new ATOM 0 HA GLN A 33 50.816 1.749 9.347 1.00 0.31 H new ATOM 0 HB2 GLN A 33 49.147 -0.358 9.765 1.00 0.36 H new ATOM 0 HB3 GLN A 33 50.661 -1.235 9.663 1.00 0.36 H new ATOM 0 HG2 GLN A 33 51.660 0.156 11.432 1.00 0.93 H new ATOM 0 HG3 GLN A 33 50.268 1.220 11.446 1.00 0.93 H new ATOM 0 HE21 GLN A 33 49.803 0.699 13.720 1.00 1.72 H new ATOM 0 HE22 GLN A 33 49.119 -0.871 14.158 1.00 1.72 H new ATOM 414 N ILE A 34 53.045 1.288 8.255 1.00 0.33 N ATOM 415 CA ILE A 34 54.417 0.939 7.790 1.00 0.34 C ATOM 416 C ILE A 34 54.997 -0.154 8.689 1.00 0.36 C ATOM 417 O ILE A 34 54.659 -0.262 9.851 1.00 0.58 O ATOM 418 CB ILE A 34 55.309 2.182 7.851 1.00 0.38 C ATOM 419 CG1 ILE A 34 54.923 3.141 6.723 1.00 0.39 C ATOM 420 CG2 ILE A 34 56.774 1.770 7.686 1.00 0.46 C ATOM 421 CD1 ILE A 34 54.988 2.405 5.384 1.00 0.46 C ATOM 0 H ILE A 34 52.890 2.277 8.449 1.00 0.33 H new ATOM 0 HA ILE A 34 54.372 0.577 6.763 1.00 0.34 H new ATOM 0 HB ILE A 34 55.176 2.676 8.813 1.00 0.38 H new ATOM 0 HG12 ILE A 34 53.918 3.529 6.889 1.00 0.39 H new ATOM 0 HG13 ILE A 34 55.597 3.997 6.713 1.00 0.39 H new ATOM 0 HG21 ILE A 34 57.408 2.656 7.730 1.00 0.46 H new ATOM 0 HG22 ILE A 34 57.052 1.085 8.487 1.00 0.46 H new ATOM 0 HG23 ILE A 34 56.907 1.276 6.724 1.00 0.46 H new ATOM 0 HD11 ILE A 34 54.713 3.088 4.580 1.00 0.46 H new ATOM 0 HD12 ILE A 34 56.001 2.039 5.219 1.00 0.46 H new ATOM 0 HD13 ILE A 34 54.296 1.563 5.398 1.00 0.46 H new ATOM 433 N VAL A 35 55.871 -0.963 8.159 1.00 0.36 N ATOM 434 CA VAL A 35 56.479 -2.050 8.978 1.00 0.38 C ATOM 435 C VAL A 35 58.000 -1.933 8.918 1.00 0.41 C ATOM 436 O VAL A 35 58.639 -1.490 9.852 1.00 0.51 O ATOM 437 CB VAL A 35 56.053 -3.410 8.421 1.00 0.36 C ATOM 438 CG1 VAL A 35 56.650 -4.523 9.284 1.00 0.42 C ATOM 439 CG2 VAL A 35 54.526 -3.514 8.443 1.00 0.39 C ATOM 0 H VAL A 35 56.192 -0.919 7.192 1.00 0.36 H new ATOM 0 HA VAL A 35 56.143 -1.960 10.011 1.00 0.38 H new ATOM 0 HB VAL A 35 56.411 -3.511 7.396 1.00 0.36 H new ATOM 0 HG11 VAL A 35 56.347 -5.492 8.888 1.00 0.42 H new ATOM 0 HG12 VAL A 35 57.737 -4.450 9.271 1.00 0.42 H new ATOM 0 HG13 VAL A 35 56.291 -4.421 10.308 1.00 0.42 H new ATOM 0 HG21 VAL A 35 54.222 -4.483 8.046 1.00 0.39 H new ATOM 0 HG22 VAL A 35 54.169 -3.413 9.468 1.00 0.39 H new ATOM 0 HG23 VAL A 35 54.098 -2.720 7.830 1.00 0.39 H new ATOM 449 N ASN A 36 58.582 -2.323 7.822 1.00 0.39 N ATOM 450 CA ASN A 36 60.062 -2.234 7.688 1.00 0.47 C ATOM 451 C ASN A 36 60.408 -1.161 6.656 1.00 0.41 C ATOM 452 O ASN A 36 60.113 -1.296 5.484 1.00 0.42 O ATOM 453 CB ASN A 36 60.617 -3.584 7.230 1.00 0.59 C ATOM 454 CG ASN A 36 61.792 -3.983 8.124 1.00 1.07 C ATOM 455 OD1 ASN A 36 62.329 -3.164 8.843 1.00 1.81 O ATOM 456 ND2 ASN A 36 62.218 -5.216 8.110 1.00 1.66 N ATOM 0 H ASN A 36 58.096 -2.701 7.009 1.00 0.39 H new ATOM 0 HA ASN A 36 60.502 -1.973 8.650 1.00 0.47 H new ATOM 0 HB2 ASN A 36 59.837 -4.344 7.276 1.00 0.59 H new ATOM 0 HB3 ASN A 36 60.941 -3.522 6.191 1.00 0.59 H new ATOM 0 HD21 ASN A 36 63.001 -5.492 8.702 1.00 1.66 H new ATOM 0 HD22 ASN A 36 61.768 -5.904 7.507 1.00 1.66 H new ATOM 463 N ASN A 37 61.025 -0.093 7.081 1.00 0.45 N ATOM 464 CA ASN A 37 61.383 0.990 6.124 1.00 0.47 C ATOM 465 C ASN A 37 62.880 1.289 6.223 1.00 0.54 C ATOM 466 O ASN A 37 63.290 2.428 6.318 1.00 0.77 O ATOM 467 CB ASN A 37 60.589 2.252 6.464 1.00 0.57 C ATOM 468 CG ASN A 37 60.665 2.511 7.969 1.00 0.93 C ATOM 469 OD1 ASN A 37 60.134 1.752 8.755 1.00 1.74 O ATOM 470 ND2 ASN A 37 61.308 3.558 8.407 1.00 1.44 N ATOM 0 H ASN A 37 61.296 0.076 8.050 1.00 0.45 H new ATOM 0 HA ASN A 37 61.144 0.670 5.110 1.00 0.47 H new ATOM 0 HB2 ASN A 37 60.989 3.105 5.917 1.00 0.57 H new ATOM 0 HB3 ASN A 37 59.550 2.135 6.156 1.00 0.57 H new ATOM 0 HD21 ASN A 37 61.365 3.739 9.409 1.00 1.44 H new ATOM 0 HD22 ASN A 37 61.754 4.195 7.747 1.00 1.44 H new ATOM 477 N THR A 38 63.700 0.275 6.200 1.00 0.66 N ATOM 478 CA THR A 38 65.168 0.505 6.291 1.00 0.77 C ATOM 479 C THR A 38 65.878 -0.298 5.199 1.00 0.97 C ATOM 480 O THR A 38 67.086 -0.422 5.191 1.00 1.31 O ATOM 481 CB THR A 38 65.671 0.057 7.666 1.00 0.91 C ATOM 482 OG1 THR A 38 67.061 0.333 7.772 1.00 1.09 O ATOM 483 CG2 THR A 38 65.431 -1.443 7.836 1.00 1.16 C ATOM 0 H THR A 38 63.417 -0.702 6.122 1.00 0.66 H new ATOM 0 HA THR A 38 65.379 1.566 6.156 1.00 0.77 H new ATOM 0 HB THR A 38 65.133 0.598 8.444 1.00 0.91 H new ATOM 0 HG1 THR A 38 67.491 0.186 6.904 1.00 1.09 H new ATOM 0 HG21 THR A 38 65.790 -1.760 8.815 1.00 1.16 H new ATOM 0 HG22 THR A 38 64.364 -1.652 7.755 1.00 1.16 H new ATOM 0 HG23 THR A 38 65.968 -1.988 7.059 1.00 1.16 H new ATOM 491 N GLU A 39 65.136 -0.843 4.273 1.00 1.00 N ATOM 492 CA GLU A 39 65.769 -1.634 3.182 1.00 1.26 C ATOM 493 C GLU A 39 66.129 -0.702 2.026 1.00 0.91 C ATOM 494 O GLU A 39 67.277 -0.578 1.647 1.00 1.43 O ATOM 495 CB GLU A 39 64.791 -2.704 2.690 1.00 1.64 C ATOM 496 CG GLU A 39 64.800 -3.887 3.661 1.00 2.26 C ATOM 497 CD GLU A 39 64.624 -5.191 2.880 1.00 2.89 C ATOM 498 OE1 GLU A 39 64.063 -5.139 1.798 1.00 3.46 O ATOM 499 OE2 GLU A 39 65.054 -6.218 3.377 1.00 3.38 O ATOM 0 H GLU A 39 64.119 -0.774 4.226 1.00 1.00 H new ATOM 0 HA GLU A 39 66.671 -2.116 3.558 1.00 1.26 H new ATOM 0 HB2 GLU A 39 63.786 -2.288 2.616 1.00 1.64 H new ATOM 0 HB3 GLU A 39 65.072 -3.037 1.691 1.00 1.64 H new ATOM 0 HG2 GLU A 39 65.737 -3.908 4.217 1.00 2.26 H new ATOM 0 HG3 GLU A 39 63.999 -3.777 4.392 1.00 2.26 H new ATOM 506 N GLY A 40 65.156 -0.044 1.467 1.00 0.71 N ATOM 507 CA GLY A 40 65.436 0.885 0.336 1.00 0.57 C ATOM 508 C GLY A 40 64.284 1.880 0.191 1.00 0.46 C ATOM 509 O GLY A 40 63.870 2.508 1.146 1.00 0.61 O ATOM 0 H GLY A 40 64.176 -0.108 1.743 1.00 0.71 H new ATOM 0 HA2 GLY A 40 66.370 1.418 0.513 1.00 0.57 H new ATOM 0 HA3 GLY A 40 65.561 0.321 -0.588 1.00 0.57 H new ATOM 513 N ASP A 41 63.764 2.032 -0.996 1.00 0.38 N ATOM 514 CA ASP A 41 62.641 2.990 -1.200 1.00 0.37 C ATOM 515 C ASP A 41 61.308 2.271 -0.985 1.00 0.35 C ATOM 516 O ASP A 41 60.272 2.892 -0.861 1.00 0.59 O ATOM 517 CB ASP A 41 62.696 3.548 -2.623 1.00 0.50 C ATOM 518 CG ASP A 41 63.867 4.524 -2.744 1.00 0.88 C ATOM 519 OD1 ASP A 41 64.991 4.061 -2.846 1.00 1.66 O ATOM 520 OD2 ASP A 41 63.620 5.719 -2.732 1.00 1.43 O ATOM 0 H ASP A 41 64.068 1.535 -1.833 1.00 0.38 H new ATOM 0 HA ASP A 41 62.731 3.808 -0.486 1.00 0.37 H new ATOM 0 HB2 ASP A 41 62.811 2.735 -3.340 1.00 0.50 H new ATOM 0 HB3 ASP A 41 61.761 4.054 -2.863 1.00 0.50 H new ATOM 525 N TRP A 42 61.322 0.968 -0.940 1.00 0.26 N ATOM 526 CA TRP A 42 60.050 0.221 -0.731 1.00 0.22 C ATOM 527 C TRP A 42 60.000 -0.300 0.707 1.00 0.20 C ATOM 528 O TRP A 42 60.979 -0.785 1.237 1.00 0.25 O ATOM 529 CB TRP A 42 59.975 -0.950 -1.712 1.00 0.24 C ATOM 530 CG TRP A 42 59.711 -0.423 -3.087 1.00 0.23 C ATOM 531 CD1 TRP A 42 60.596 0.278 -3.832 1.00 0.25 C ATOM 532 CD2 TRP A 42 58.499 -0.535 -3.889 1.00 0.24 C ATOM 533 NE1 TRP A 42 60.009 0.597 -5.043 1.00 0.26 N ATOM 534 CE2 TRP A 42 58.715 0.120 -5.125 1.00 0.25 C ATOM 535 CE3 TRP A 42 57.248 -1.137 -3.668 1.00 0.27 C ATOM 536 CZ2 TRP A 42 57.723 0.176 -6.107 1.00 0.28 C ATOM 537 CZ3 TRP A 42 56.248 -1.082 -4.653 1.00 0.31 C ATOM 538 CH2 TRP A 42 56.485 -0.426 -5.870 1.00 0.31 C ATOM 0 H TRP A 42 62.156 0.389 -1.039 1.00 0.26 H new ATOM 0 HA TRP A 42 59.203 0.885 -0.904 1.00 0.22 H new ATOM 0 HB2 TRP A 42 60.909 -1.512 -1.698 1.00 0.24 H new ATOM 0 HB3 TRP A 42 59.184 -1.639 -1.415 1.00 0.24 H new ATOM 0 HD1 TRP A 42 61.598 0.545 -3.530 1.00 0.25 H new ATOM 0 HE1 TRP A 42 60.474 1.120 -5.785 1.00 0.26 H new ATOM 0 HE3 TRP A 42 57.054 -1.645 -2.735 1.00 0.27 H new ATOM 0 HZ2 TRP A 42 57.912 0.681 -7.043 1.00 0.28 H new ATOM 0 HZ3 TRP A 42 55.291 -1.548 -4.472 1.00 0.31 H new ATOM 0 HH2 TRP A 42 55.711 -0.386 -6.623 1.00 0.31 H new ATOM 549 N TRP A 43 58.866 -0.191 1.343 1.00 0.25 N ATOM 550 CA TRP A 43 58.745 -0.663 2.751 1.00 0.26 C ATOM 551 C TRP A 43 57.597 -1.668 2.857 1.00 0.27 C ATOM 552 O TRP A 43 56.753 -1.751 1.989 1.00 0.30 O ATOM 553 CB TRP A 43 58.445 0.536 3.649 1.00 0.26 C ATOM 554 CG TRP A 43 59.409 1.637 3.356 1.00 0.26 C ATOM 555 CD1 TRP A 43 60.700 1.478 2.981 1.00 0.28 C ATOM 556 CD2 TRP A 43 59.172 3.065 3.411 1.00 0.28 C ATOM 557 NE1 TRP A 43 61.269 2.727 2.804 1.00 0.30 N ATOM 558 CE2 TRP A 43 60.362 3.739 3.057 1.00 0.30 C ATOM 559 CE3 TRP A 43 58.043 3.827 3.732 1.00 0.31 C ATOM 560 CZ2 TRP A 43 60.427 5.133 3.024 1.00 0.33 C ATOM 561 CZ3 TRP A 43 58.099 5.229 3.700 1.00 0.35 C ATOM 562 CH2 TRP A 43 59.290 5.882 3.346 1.00 0.35 C ATOM 0 H TRP A 43 58.015 0.206 0.946 1.00 0.25 H new ATOM 0 HA TRP A 43 59.675 -1.140 3.060 1.00 0.26 H new ATOM 0 HB2 TRP A 43 57.424 0.880 3.484 1.00 0.26 H new ATOM 0 HB3 TRP A 43 58.518 0.245 4.697 1.00 0.26 H new ATOM 0 HD1 TRP A 43 61.203 0.532 2.843 1.00 0.28 H new ATOM 0 HE1 TRP A 43 62.237 2.882 2.522 1.00 0.30 H new ATOM 0 HE3 TRP A 43 57.123 3.333 4.006 1.00 0.31 H new ATOM 0 HZ2 TRP A 43 61.347 5.629 2.752 1.00 0.33 H new ATOM 0 HZ3 TRP A 43 57.222 5.808 3.949 1.00 0.35 H new ATOM 0 HH2 TRP A 43 59.329 6.961 3.322 1.00 0.35 H new ATOM 573 N LEU A 44 57.547 -2.426 3.917 1.00 0.27 N ATOM 574 CA LEU A 44 56.439 -3.409 4.069 1.00 0.30 C ATOM 575 C LEU A 44 55.282 -2.742 4.815 1.00 0.32 C ATOM 576 O LEU A 44 55.410 -2.365 5.962 1.00 0.55 O ATOM 577 CB LEU A 44 56.932 -4.625 4.855 1.00 0.34 C ATOM 578 CG LEU A 44 55.871 -5.728 4.812 1.00 0.38 C ATOM 579 CD1 LEU A 44 55.770 -6.295 3.394 1.00 1.15 C ATOM 580 CD2 LEU A 44 56.267 -6.848 5.775 1.00 0.93 C ATOM 0 H LEU A 44 58.222 -2.408 4.681 1.00 0.27 H new ATOM 0 HA LEU A 44 56.100 -3.738 3.087 1.00 0.30 H new ATOM 0 HB2 LEU A 44 57.868 -4.990 4.431 1.00 0.34 H new ATOM 0 HB3 LEU A 44 57.138 -4.344 5.888 1.00 0.34 H new ATOM 0 HG LEU A 44 54.907 -5.312 5.104 1.00 0.38 H new ATOM 0 HD11 LEU A 44 55.014 -7.080 3.369 1.00 1.15 H new ATOM 0 HD12 LEU A 44 55.491 -5.500 2.703 1.00 1.15 H new ATOM 0 HD13 LEU A 44 56.734 -6.710 3.099 1.00 1.15 H new ATOM 0 HD21 LEU A 44 55.514 -7.635 5.747 1.00 0.93 H new ATOM 0 HD22 LEU A 44 57.232 -7.259 5.478 1.00 0.93 H new ATOM 0 HD23 LEU A 44 56.338 -6.450 6.787 1.00 0.93 H new ATOM 592 N ALA A 45 54.156 -2.582 4.174 1.00 0.29 N ATOM 593 CA ALA A 45 53.008 -1.926 4.859 1.00 0.30 C ATOM 594 C ALA A 45 51.941 -2.965 5.205 1.00 0.27 C ATOM 595 O ALA A 45 51.836 -4.000 4.577 1.00 0.36 O ATOM 596 CB ALA A 45 52.403 -0.865 3.938 1.00 0.44 C ATOM 0 H ALA A 45 53.983 -2.875 3.213 1.00 0.29 H new ATOM 0 HA ALA A 45 53.362 -1.457 5.777 1.00 0.30 H new ATOM 0 HB1 ALA A 45 51.563 -0.385 4.439 1.00 0.44 H new ATOM 0 HB2 ALA A 45 53.159 -0.117 3.699 1.00 0.44 H new ATOM 0 HB3 ALA A 45 52.056 -1.336 3.019 1.00 0.44 H new ATOM 602 N HIS A 46 51.144 -2.688 6.201 1.00 0.29 N ATOM 603 CA HIS A 46 50.075 -3.646 6.597 1.00 0.32 C ATOM 604 C HIS A 46 48.719 -2.937 6.532 1.00 0.37 C ATOM 605 O HIS A 46 48.439 -2.041 7.304 1.00 0.43 O ATOM 606 CB HIS A 46 50.336 -4.136 8.026 1.00 0.44 C ATOM 607 CG HIS A 46 49.099 -4.799 8.571 1.00 0.50 C ATOM 608 ND1 HIS A 46 48.798 -6.127 8.315 1.00 0.66 N ATOM 609 CD2 HIS A 46 48.079 -4.328 9.360 1.00 0.73 C ATOM 610 CE1 HIS A 46 47.639 -6.407 8.939 1.00 0.71 C ATOM 611 NE2 HIS A 46 47.158 -5.346 9.591 1.00 0.75 N ATOM 0 H HIS A 46 51.188 -1.835 6.759 1.00 0.29 H new ATOM 0 HA HIS A 46 50.072 -4.500 5.920 1.00 0.32 H new ATOM 0 HB2 HIS A 46 51.169 -4.838 8.033 1.00 0.44 H new ATOM 0 HB3 HIS A 46 50.621 -3.297 8.662 1.00 0.44 H new ATOM 0 HD2 HIS A 46 48.003 -3.321 9.743 1.00 0.73 H new ATOM 0 HE1 HIS A 46 47.157 -7.373 8.915 1.00 0.71 H new ATOM 0 HE2 HIS A 46 46.300 -5.293 10.140 1.00 0.75 H new ATOM 619 N SER A 47 47.876 -3.330 5.617 1.00 0.48 N ATOM 620 CA SER A 47 46.542 -2.676 5.504 1.00 0.62 C ATOM 621 C SER A 47 45.710 -2.998 6.747 1.00 0.71 C ATOM 622 O SER A 47 45.574 -4.141 7.136 1.00 0.77 O ATOM 623 CB SER A 47 45.823 -3.197 4.259 1.00 0.77 C ATOM 624 OG SER A 47 46.556 -2.820 3.101 1.00 1.16 O ATOM 0 H SER A 47 48.053 -4.075 4.943 1.00 0.48 H new ATOM 0 HA SER A 47 46.671 -1.597 5.423 1.00 0.62 H new ATOM 0 HB2 SER A 47 45.729 -4.282 4.307 1.00 0.77 H new ATOM 0 HB3 SER A 47 44.812 -2.791 4.212 1.00 0.77 H new ATOM 0 HG SER A 47 46.099 -3.154 2.301 1.00 1.16 H new ATOM 630 N LEU A 48 45.150 -1.999 7.372 1.00 0.84 N ATOM 631 CA LEU A 48 44.327 -2.248 8.588 1.00 1.00 C ATOM 632 C LEU A 48 42.871 -2.477 8.179 1.00 1.17 C ATOM 633 O LEU A 48 42.069 -2.967 8.949 1.00 1.35 O ATOM 634 CB LEU A 48 44.412 -1.037 9.519 1.00 1.13 C ATOM 635 CG LEU A 48 45.847 -0.882 10.027 1.00 1.09 C ATOM 636 CD1 LEU A 48 46.021 0.501 10.657 1.00 1.31 C ATOM 637 CD2 LEU A 48 46.134 -1.959 11.075 1.00 1.09 C ATOM 0 H LEU A 48 45.227 -1.021 7.093 1.00 0.84 H new ATOM 0 HA LEU A 48 44.702 -3.130 9.106 1.00 1.00 H new ATOM 0 HB2 LEU A 48 44.103 -0.136 8.989 1.00 1.13 H new ATOM 0 HB3 LEU A 48 43.729 -1.163 10.359 1.00 1.13 H new ATOM 0 HG LEU A 48 46.541 -0.990 9.193 1.00 1.09 H new ATOM 0 HD11 LEU A 48 47.044 0.610 11.018 1.00 1.31 H new ATOM 0 HD12 LEU A 48 45.816 1.269 9.911 1.00 1.31 H new ATOM 0 HD13 LEU A 48 45.328 0.611 11.491 1.00 1.31 H new ATOM 0 HD21 LEU A 48 47.156 -1.850 11.438 1.00 1.09 H new ATOM 0 HD22 LEU A 48 45.439 -1.850 11.908 1.00 1.09 H new ATOM 0 HD23 LEU A 48 46.011 -2.945 10.627 1.00 1.09 H new ATOM 649 N THR A 49 42.522 -2.125 6.972 1.00 1.35 N ATOM 650 CA THR A 49 41.118 -2.324 6.515 1.00 1.57 C ATOM 651 C THR A 49 40.795 -3.819 6.497 1.00 1.55 C ATOM 652 O THR A 49 39.828 -4.263 7.084 1.00 1.67 O ATOM 653 CB THR A 49 40.954 -1.750 5.105 1.00 1.84 C ATOM 654 OG1 THR A 49 41.716 -0.557 4.990 1.00 1.98 O ATOM 655 CG2 THR A 49 39.478 -1.442 4.846 1.00 2.08 C ATOM 0 H THR A 49 43.148 -1.708 6.283 1.00 1.35 H new ATOM 0 HA THR A 49 40.438 -1.813 7.197 1.00 1.57 H new ATOM 0 HB THR A 49 41.305 -2.478 4.373 1.00 1.84 H new ATOM 0 HG1 THR A 49 41.614 -0.189 4.087 1.00 1.98 H new ATOM 0 HG21 THR A 49 39.362 -1.033 3.842 1.00 2.08 H new ATOM 0 HG22 THR A 49 38.894 -2.358 4.934 1.00 2.08 H new ATOM 0 HG23 THR A 49 39.124 -0.715 5.577 1.00 2.08 H new ATOM 663 N THR A 50 41.597 -4.600 5.827 1.00 1.55 N ATOM 664 CA THR A 50 41.336 -6.066 5.773 1.00 1.66 C ATOM 665 C THR A 50 42.322 -6.793 6.690 1.00 1.43 C ATOM 666 O THR A 50 42.000 -7.798 7.292 1.00 1.78 O ATOM 667 CB THR A 50 41.513 -6.563 4.336 1.00 1.91 C ATOM 668 OG1 THR A 50 41.546 -5.451 3.453 1.00 2.37 O ATOM 669 CG2 THR A 50 40.347 -7.480 3.964 1.00 2.59 C ATOM 0 H THR A 50 42.421 -4.286 5.315 1.00 1.55 H new ATOM 0 HA THR A 50 40.317 -6.267 6.103 1.00 1.66 H new ATOM 0 HB THR A 50 42.447 -7.118 4.255 1.00 1.91 H new ATOM 0 HG1 THR A 50 41.661 -5.767 2.533 1.00 2.37 H new ATOM 0 HG21 THR A 50 40.474 -7.833 2.941 1.00 2.59 H new ATOM 0 HG22 THR A 50 40.324 -8.333 4.642 1.00 2.59 H new ATOM 0 HG23 THR A 50 39.410 -6.928 4.044 1.00 2.59 H new ATOM 677 N GLY A 51 43.522 -6.292 6.800 1.00 1.09 N ATOM 678 CA GLY A 51 44.528 -6.955 7.678 1.00 0.94 C ATOM 679 C GLY A 51 45.424 -7.863 6.834 1.00 0.77 C ATOM 680 O GLY A 51 45.512 -9.053 7.064 1.00 0.95 O ATOM 0 H GLY A 51 43.849 -5.453 6.321 1.00 1.09 H new ATOM 0 HA2 GLY A 51 45.131 -6.204 8.189 1.00 0.94 H new ATOM 0 HA3 GLY A 51 44.025 -7.538 8.449 1.00 0.94 H new ATOM 684 N GLN A 52 46.091 -7.311 5.856 1.00 0.64 N ATOM 685 CA GLN A 52 46.981 -8.143 4.998 1.00 0.57 C ATOM 686 C GLN A 52 48.329 -7.439 4.829 1.00 0.47 C ATOM 687 O GLN A 52 48.423 -6.231 4.909 1.00 0.54 O ATOM 688 CB GLN A 52 46.331 -8.335 3.626 1.00 0.70 C ATOM 689 CG GLN A 52 45.267 -9.432 3.711 1.00 1.00 C ATOM 690 CD GLN A 52 45.424 -10.389 2.528 1.00 1.44 C ATOM 691 OE1 GLN A 52 46.396 -11.113 2.442 1.00 2.00 O ATOM 692 NE2 GLN A 52 44.501 -10.424 1.606 1.00 2.14 N ATOM 0 H GLN A 52 46.058 -6.320 5.615 1.00 0.64 H new ATOM 0 HA GLN A 52 47.134 -9.115 5.467 1.00 0.57 H new ATOM 0 HB2 GLN A 52 45.879 -7.401 3.293 1.00 0.70 H new ATOM 0 HB3 GLN A 52 47.087 -8.604 2.889 1.00 0.70 H new ATOM 0 HG2 GLN A 52 45.366 -9.978 4.649 1.00 1.00 H new ATOM 0 HG3 GLN A 52 44.271 -8.989 3.704 1.00 1.00 H new ATOM 0 HE21 GLN A 52 43.685 -9.816 1.678 1.00 2.14 H new ATOM 0 HE22 GLN A 52 44.596 -11.059 0.813 1.00 2.14 H new ATOM 701 N THR A 53 49.374 -8.186 4.594 1.00 0.48 N ATOM 702 CA THR A 53 50.714 -7.557 4.419 1.00 0.43 C ATOM 703 C THR A 53 50.959 -7.295 2.932 1.00 0.35 C ATOM 704 O THR A 53 50.363 -7.917 2.075 1.00 0.45 O ATOM 705 CB THR A 53 51.796 -8.500 4.958 1.00 0.59 C ATOM 706 OG1 THR A 53 51.791 -8.457 6.378 1.00 0.83 O ATOM 707 CG2 THR A 53 53.169 -8.066 4.438 1.00 0.59 C ATOM 0 H THR A 53 49.358 -9.203 4.516 1.00 0.48 H new ATOM 0 HA THR A 53 50.750 -6.615 4.966 1.00 0.43 H new ATOM 0 HB THR A 53 51.591 -9.516 4.621 1.00 0.59 H new ATOM 0 HG1 THR A 53 52.481 -9.060 6.726 1.00 0.83 H new ATOM 0 HG21 THR A 53 53.934 -8.740 4.824 1.00 0.59 H new ATOM 0 HG22 THR A 53 53.173 -8.099 3.349 1.00 0.59 H new ATOM 0 HG23 THR A 53 53.379 -7.049 4.771 1.00 0.59 H new ATOM 715 N GLY A 54 51.834 -6.381 2.618 1.00 0.32 N ATOM 716 CA GLY A 54 52.116 -6.087 1.186 1.00 0.38 C ATOM 717 C GLY A 54 53.089 -4.913 1.080 1.00 0.33 C ATOM 718 O GLY A 54 52.803 -3.813 1.513 1.00 0.32 O ATOM 0 H GLY A 54 52.365 -5.826 3.289 1.00 0.32 H new ATOM 0 HA2 GLY A 54 52.539 -6.967 0.701 1.00 0.38 H new ATOM 0 HA3 GLY A 54 51.189 -5.851 0.664 1.00 0.38 H new ATOM 722 N TYR A 55 54.237 -5.135 0.500 1.00 0.34 N ATOM 723 CA TYR A 55 55.221 -4.036 0.354 1.00 0.33 C ATOM 724 C TYR A 55 54.510 -2.795 -0.190 1.00 0.31 C ATOM 725 O TYR A 55 53.344 -2.833 -0.528 1.00 0.52 O ATOM 726 CB TYR A 55 56.314 -4.470 -0.621 1.00 0.41 C ATOM 727 CG TYR A 55 57.102 -5.615 -0.028 1.00 0.53 C ATOM 728 CD1 TYR A 55 57.660 -5.497 1.252 1.00 1.27 C ATOM 729 CD2 TYR A 55 57.278 -6.796 -0.760 1.00 1.42 C ATOM 730 CE1 TYR A 55 58.392 -6.557 1.797 1.00 1.42 C ATOM 731 CE2 TYR A 55 58.012 -7.856 -0.214 1.00 1.61 C ATOM 732 CZ TYR A 55 58.568 -7.737 1.065 1.00 1.12 C ATOM 733 OH TYR A 55 59.291 -8.782 1.603 1.00 1.45 O ATOM 0 H TYR A 55 54.533 -6.035 0.121 1.00 0.34 H new ATOM 0 HA TYR A 55 55.667 -3.804 1.321 1.00 0.33 H new ATOM 0 HB2 TYR A 55 55.869 -4.774 -1.568 1.00 0.41 H new ATOM 0 HB3 TYR A 55 56.977 -3.632 -0.835 1.00 0.41 H new ATOM 0 HD1 TYR A 55 57.525 -4.587 1.818 1.00 1.27 H new ATOM 0 HD2 TYR A 55 56.847 -6.889 -1.746 1.00 1.42 H new ATOM 0 HE1 TYR A 55 58.822 -6.465 2.784 1.00 1.42 H new ATOM 0 HE2 TYR A 55 58.149 -8.766 -0.780 1.00 1.61 H new ATOM 0 HH TYR A 55 59.316 -9.525 0.965 1.00 1.45 H new ATOM 743 N ILE A 56 55.202 -1.694 -0.275 1.00 0.33 N ATOM 744 CA ILE A 56 54.567 -0.451 -0.792 1.00 0.29 C ATOM 745 C ILE A 56 55.661 0.519 -1.246 1.00 0.25 C ATOM 746 O ILE A 56 56.722 0.569 -0.658 1.00 0.25 O ATOM 747 CB ILE A 56 53.748 0.200 0.323 1.00 0.31 C ATOM 748 CG1 ILE A 56 54.513 0.088 1.643 1.00 0.39 C ATOM 749 CG2 ILE A 56 52.400 -0.513 0.452 1.00 0.38 C ATOM 750 CD1 ILE A 56 54.415 1.410 2.405 1.00 0.84 C ATOM 0 H ILE A 56 56.182 -1.601 -0.008 1.00 0.33 H new ATOM 0 HA ILE A 56 53.915 -0.692 -1.632 1.00 0.29 H new ATOM 0 HB ILE A 56 53.579 1.250 0.086 1.00 0.31 H new ATOM 0 HG12 ILE A 56 54.102 -0.722 2.246 1.00 0.39 H new ATOM 0 HG13 ILE A 56 55.558 -0.156 1.450 1.00 0.39 H new ATOM 0 HG21 ILE A 56 51.817 -0.048 1.247 1.00 0.38 H new ATOM 0 HG22 ILE A 56 51.856 -0.436 -0.489 1.00 0.38 H new ATOM 0 HG23 ILE A 56 52.565 -1.564 0.690 1.00 0.38 H new ATOM 0 HD11 ILE A 56 54.960 1.329 3.345 1.00 0.84 H new ATOM 0 HD12 ILE A 56 54.846 2.210 1.803 1.00 0.84 H new ATOM 0 HD13 ILE A 56 53.368 1.635 2.611 1.00 0.84 H new ATOM 762 N PRO A 57 55.367 1.271 -2.274 1.00 0.24 N ATOM 763 CA PRO A 57 56.309 2.262 -2.820 1.00 0.23 C ATOM 764 C PRO A 57 56.366 3.490 -1.904 1.00 0.21 C ATOM 765 O PRO A 57 55.389 4.188 -1.719 1.00 0.23 O ATOM 766 CB PRO A 57 55.715 2.607 -4.188 1.00 0.25 C ATOM 767 CG PRO A 57 54.216 2.237 -4.119 1.00 0.26 C ATOM 768 CD PRO A 57 54.073 1.206 -2.983 1.00 0.27 C ATOM 0 HA PRO A 57 57.333 1.897 -2.897 1.00 0.23 H new ATOM 0 HB2 PRO A 57 55.844 3.666 -4.411 1.00 0.25 H new ATOM 0 HB3 PRO A 57 56.216 2.051 -4.980 1.00 0.25 H new ATOM 0 HG2 PRO A 57 53.607 3.119 -3.921 1.00 0.26 H new ATOM 0 HG3 PRO A 57 53.875 1.820 -5.067 1.00 0.26 H new ATOM 0 HD2 PRO A 57 53.243 1.454 -2.322 1.00 0.27 H new ATOM 0 HD3 PRO A 57 53.882 0.206 -3.373 1.00 0.27 H new ATOM 776 N SER A 58 57.504 3.743 -1.315 1.00 0.23 N ATOM 777 CA SER A 58 57.635 4.905 -0.394 1.00 0.25 C ATOM 778 C SER A 58 57.469 6.218 -1.161 1.00 0.26 C ATOM 779 O SER A 58 57.050 7.216 -0.609 1.00 0.29 O ATOM 780 CB SER A 58 59.017 4.870 0.250 1.00 0.30 C ATOM 781 OG SER A 58 59.999 5.201 -0.724 1.00 0.71 O ATOM 0 H SER A 58 58.353 3.190 -1.434 1.00 0.23 H new ATOM 0 HA SER A 58 56.859 4.845 0.369 1.00 0.25 H new ATOM 0 HB2 SER A 58 59.061 5.574 1.081 1.00 0.30 H new ATOM 0 HB3 SER A 58 59.215 3.880 0.660 1.00 0.30 H new ATOM 0 HG SER A 58 60.279 4.389 -1.196 1.00 0.71 H new ATOM 787 N ASN A 59 57.797 6.234 -2.422 1.00 0.28 N ATOM 788 CA ASN A 59 57.661 7.487 -3.205 1.00 0.33 C ATOM 789 C ASN A 59 56.177 7.812 -3.388 1.00 0.35 C ATOM 790 O ASN A 59 55.816 8.885 -3.831 1.00 0.46 O ATOM 791 CB ASN A 59 58.311 7.284 -4.570 1.00 0.41 C ATOM 792 CG ASN A 59 57.467 6.303 -5.379 1.00 0.44 C ATOM 793 OD1 ASN A 59 56.799 5.459 -4.816 1.00 0.51 O ATOM 794 ND2 ASN A 59 57.473 6.371 -6.683 1.00 0.77 N ATOM 0 H ASN A 59 58.153 5.432 -2.942 1.00 0.28 H new ATOM 0 HA ASN A 59 58.147 8.310 -2.681 1.00 0.33 H new ATOM 0 HB2 ASN A 59 58.390 8.236 -5.095 1.00 0.41 H new ATOM 0 HB3 ASN A 59 59.324 6.901 -4.452 1.00 0.41 H new ATOM 0 HD21 ASN A 59 56.916 5.715 -7.230 1.00 0.77 H new ATOM 0 HD22 ASN A 59 58.034 7.080 -7.154 1.00 0.77 H new ATOM 801 N TYR A 60 55.315 6.889 -3.060 1.00 0.33 N ATOM 802 CA TYR A 60 53.855 7.137 -3.224 1.00 0.35 C ATOM 803 C TYR A 60 53.215 7.390 -1.857 1.00 0.38 C ATOM 804 O TYR A 60 52.086 7.830 -1.764 1.00 0.57 O ATOM 805 CB TYR A 60 53.205 5.908 -3.865 1.00 0.34 C ATOM 806 CG TYR A 60 53.342 5.976 -5.369 1.00 0.29 C ATOM 807 CD1 TYR A 60 54.342 6.765 -5.956 1.00 1.11 C ATOM 808 CD2 TYR A 60 52.475 5.234 -6.179 1.00 1.16 C ATOM 809 CE1 TYR A 60 54.472 6.811 -7.348 1.00 1.13 C ATOM 810 CE2 TYR A 60 52.603 5.283 -7.571 1.00 1.16 C ATOM 811 CZ TYR A 60 53.601 6.071 -8.156 1.00 0.34 C ATOM 812 OH TYR A 60 53.727 6.115 -9.529 1.00 0.41 O ATOM 0 H TYR A 60 55.559 5.972 -2.685 1.00 0.33 H new ATOM 0 HA TYR A 60 53.706 8.010 -3.859 1.00 0.35 H new ATOM 0 HB2 TYR A 60 53.676 5.000 -3.489 1.00 0.34 H new ATOM 0 HB3 TYR A 60 52.152 5.858 -3.589 1.00 0.34 H new ATOM 0 HD1 TYR A 60 55.013 7.338 -5.332 1.00 1.11 H new ATOM 0 HD2 TYR A 60 51.706 4.623 -5.729 1.00 1.16 H new ATOM 0 HE1 TYR A 60 55.244 7.417 -7.799 1.00 1.13 H new ATOM 0 HE2 TYR A 60 51.931 4.712 -8.195 1.00 1.16 H new ATOM 0 HH TYR A 60 54.575 6.546 -9.766 1.00 0.41 H new ATOM 822 N VAL A 61 53.923 7.113 -0.794 1.00 0.28 N ATOM 823 CA VAL A 61 53.343 7.338 0.561 1.00 0.30 C ATOM 824 C VAL A 61 54.125 8.433 1.280 1.00 0.34 C ATOM 825 O VAL A 61 55.207 8.813 0.878 1.00 0.50 O ATOM 826 CB VAL A 61 53.406 6.043 1.377 1.00 0.30 C ATOM 827 CG1 VAL A 61 54.793 5.410 1.245 1.00 0.55 C ATOM 828 CG2 VAL A 61 53.130 6.340 2.852 1.00 0.50 C ATOM 0 H VAL A 61 54.873 6.742 -0.806 1.00 0.28 H new ATOM 0 HA VAL A 61 52.303 7.645 0.456 1.00 0.30 H new ATOM 0 HB VAL A 61 52.652 5.354 0.997 1.00 0.30 H new ATOM 0 HG11 VAL A 61 54.830 4.490 1.828 1.00 0.55 H new ATOM 0 HG12 VAL A 61 54.992 5.184 0.197 1.00 0.55 H new ATOM 0 HG13 VAL A 61 55.547 6.105 1.616 1.00 0.55 H new ATOM 0 HG21 VAL A 61 53.177 5.414 3.425 1.00 0.50 H new ATOM 0 HG22 VAL A 61 53.878 7.038 3.229 1.00 0.50 H new ATOM 0 HG23 VAL A 61 52.138 6.781 2.955 1.00 0.50 H new ATOM 838 N ALA A 62 53.579 8.939 2.346 1.00 0.37 N ATOM 839 CA ALA A 62 54.276 10.012 3.109 1.00 0.40 C ATOM 840 C ALA A 62 53.962 9.860 4.600 1.00 0.38 C ATOM 841 O ALA A 62 52.921 9.347 4.963 1.00 0.50 O ATOM 842 CB ALA A 62 53.795 11.380 2.621 1.00 0.63 C ATOM 0 H ALA A 62 52.676 8.656 2.725 1.00 0.37 H new ATOM 0 HA ALA A 62 55.352 9.931 2.954 1.00 0.40 H new ATOM 0 HB1 ALA A 62 54.305 12.165 3.179 1.00 0.63 H new ATOM 0 HB2 ALA A 62 54.018 11.486 1.559 1.00 0.63 H new ATOM 0 HB3 ALA A 62 52.719 11.464 2.776 1.00 0.63 H new ATOM 848 N PRO A 63 54.876 10.310 5.420 1.00 0.39 N ATOM 849 CA PRO A 63 54.732 10.240 6.885 1.00 0.47 C ATOM 850 C PRO A 63 53.791 11.341 7.382 1.00 0.55 C ATOM 851 O PRO A 63 54.056 12.516 7.225 1.00 0.81 O ATOM 852 CB PRO A 63 56.156 10.466 7.397 1.00 0.62 C ATOM 853 CG PRO A 63 56.914 11.204 6.267 1.00 0.69 C ATOM 854 CD PRO A 63 56.136 10.932 4.965 1.00 0.55 C ATOM 0 HA PRO A 63 54.306 9.298 7.230 1.00 0.47 H new ATOM 0 HB2 PRO A 63 56.150 11.058 8.312 1.00 0.62 H new ATOM 0 HB3 PRO A 63 56.639 9.518 7.634 1.00 0.62 H new ATOM 0 HG2 PRO A 63 56.967 12.274 6.470 1.00 0.69 H new ATOM 0 HG3 PRO A 63 57.939 10.843 6.188 1.00 0.69 H new ATOM 0 HD2 PRO A 63 55.949 11.853 4.413 1.00 0.55 H new ATOM 0 HD3 PRO A 63 56.690 10.269 4.301 1.00 0.55 H new ATOM 862 N SER A 64 52.693 10.969 7.982 1.00 0.68 N ATOM 863 CA SER A 64 51.738 11.993 8.489 1.00 0.85 C ATOM 864 C SER A 64 51.976 12.215 9.984 1.00 1.30 C ATOM 865 O SER A 64 52.181 13.355 10.368 1.00 1.99 O ATOM 866 CB SER A 64 50.305 11.507 8.268 1.00 1.63 C ATOM 867 OG SER A 64 49.440 12.163 9.185 1.00 2.05 O ATOM 868 OXT SER A 64 51.950 11.242 10.719 1.00 2.06 O ATOM 0 H SER A 64 52.417 10.000 8.143 1.00 0.68 H new ATOM 0 HA SER A 64 51.891 12.930 7.953 1.00 0.85 H new ATOM 0 HB2 SER A 64 49.993 11.713 7.244 1.00 1.63 H new ATOM 0 HB3 SER A 64 50.249 10.427 8.407 1.00 1.63 H new ATOM 0 HG SER A 64 48.520 11.855 9.045 1.00 2.05 H new TER 874 SER A 64 ATOM 875 N ALA B 71 52.477 12.071 -9.058 1.00 0.78 N ATOM 876 CA ALA B 71 53.173 10.870 -8.516 1.00 0.72 C ATOM 877 C ALA B 71 54.338 10.492 -9.439 1.00 0.58 C ATOM 878 O ALA B 71 54.221 10.574 -10.645 1.00 0.60 O ATOM 879 CB ALA B 71 52.189 9.703 -8.439 1.00 0.87 C ATOM 0 HA ALA B 71 53.555 11.092 -7.520 1.00 0.72 H new ATOM 0 HB1 ALA B 71 52.697 8.824 -8.043 1.00 0.87 H new ATOM 0 HB2 ALA B 71 51.360 9.969 -7.784 1.00 0.87 H new ATOM 0 HB3 ALA B 71 51.807 9.483 -9.436 1.00 0.87 H new ATOM 887 N PRO B 72 55.429 10.085 -8.839 1.00 0.56 N ATOM 888 CA PRO B 72 56.639 9.679 -9.576 1.00 0.57 C ATOM 889 C PRO B 72 56.467 8.268 -10.147 1.00 0.53 C ATOM 890 O PRO B 72 55.490 7.602 -9.869 1.00 0.49 O ATOM 891 CB PRO B 72 57.735 9.710 -8.507 1.00 0.71 C ATOM 892 CG PRO B 72 57.020 9.579 -7.142 1.00 0.75 C ATOM 893 CD PRO B 72 55.556 9.990 -7.371 1.00 0.68 C ATOM 0 HA PRO B 72 56.863 10.323 -10.426 1.00 0.57 H new ATOM 0 HB2 PRO B 72 58.443 8.895 -8.654 1.00 0.71 H new ATOM 0 HB3 PRO B 72 58.303 10.639 -8.560 1.00 0.71 H new ATOM 0 HG2 PRO B 72 57.081 8.557 -6.769 1.00 0.75 H new ATOM 0 HG3 PRO B 72 57.490 10.219 -6.396 1.00 0.75 H new ATOM 0 HD2 PRO B 72 54.867 9.253 -6.959 1.00 0.68 H new ATOM 0 HD3 PRO B 72 55.330 10.942 -6.890 1.00 0.68 H new ATOM 901 N PRO B 73 57.429 7.854 -10.929 1.00 0.59 N ATOM 902 CA PRO B 73 57.424 6.521 -11.558 1.00 0.60 C ATOM 903 C PRO B 73 57.776 5.444 -10.527 1.00 0.53 C ATOM 904 O PRO B 73 58.623 5.638 -9.678 1.00 0.67 O ATOM 905 CB PRO B 73 58.505 6.627 -12.637 1.00 0.73 C ATOM 906 CG PRO B 73 59.436 7.785 -12.207 1.00 0.77 C ATOM 907 CD PRO B 73 58.613 8.676 -11.257 1.00 0.70 C ATOM 0 HA PRO B 73 56.453 6.241 -11.966 1.00 0.60 H new ATOM 0 HB2 PRO B 73 59.061 5.693 -12.724 1.00 0.73 H new ATOM 0 HB3 PRO B 73 58.062 6.826 -13.613 1.00 0.73 H new ATOM 0 HG2 PRO B 73 60.326 7.402 -11.707 1.00 0.77 H new ATOM 0 HG3 PRO B 73 59.776 8.352 -13.074 1.00 0.77 H new ATOM 0 HD2 PRO B 73 59.179 8.935 -10.362 1.00 0.70 H new ATOM 0 HD3 PRO B 73 58.328 9.613 -11.736 1.00 0.70 H new ATOM 915 N LEU B 74 57.128 4.312 -10.591 1.00 0.44 N ATOM 916 CA LEU B 74 57.424 3.229 -9.611 1.00 0.38 C ATOM 917 C LEU B 74 58.944 3.032 -9.514 1.00 0.42 C ATOM 918 O LEU B 74 59.595 2.784 -10.510 1.00 0.53 O ATOM 919 CB LEU B 74 56.772 1.926 -10.078 1.00 0.42 C ATOM 920 CG LEU B 74 55.264 1.991 -9.831 1.00 0.42 C ATOM 921 CD1 LEU B 74 54.617 0.678 -10.276 1.00 0.61 C ATOM 922 CD2 LEU B 74 54.996 2.209 -8.339 1.00 0.59 C ATOM 0 H LEU B 74 56.408 4.091 -11.279 1.00 0.44 H new ATOM 0 HA LEU B 74 57.028 3.504 -8.634 1.00 0.38 H new ATOM 0 HB2 LEU B 74 56.971 1.767 -11.138 1.00 0.42 H new ATOM 0 HB3 LEU B 74 57.202 1.080 -9.543 1.00 0.42 H new ATOM 0 HG LEU B 74 54.841 2.818 -10.400 1.00 0.42 H new ATOM 0 HD11 LEU B 74 53.542 0.724 -10.100 1.00 0.61 H new ATOM 0 HD12 LEU B 74 54.804 0.522 -11.338 1.00 0.61 H new ATOM 0 HD13 LEU B 74 55.043 -0.149 -9.707 1.00 0.61 H new ATOM 0 HD21 LEU B 74 53.921 2.255 -8.165 1.00 0.59 H new ATOM 0 HD22 LEU B 74 55.421 1.383 -7.769 1.00 0.59 H new ATOM 0 HD23 LEU B 74 55.455 3.144 -8.020 1.00 0.59 H new ATOM 934 N PRO B 75 59.467 3.150 -8.317 1.00 0.43 N ATOM 935 CA PRO B 75 60.909 2.990 -8.063 1.00 0.52 C ATOM 936 C PRO B 75 61.284 1.504 -8.014 1.00 0.43 C ATOM 937 O PRO B 75 60.422 0.648 -8.025 1.00 0.34 O ATOM 938 CB PRO B 75 61.106 3.645 -6.694 1.00 0.65 C ATOM 939 CG PRO B 75 59.725 3.627 -5.998 1.00 0.62 C ATOM 940 CD PRO B 75 58.673 3.452 -7.109 1.00 0.49 C ATOM 0 HA PRO B 75 61.532 3.435 -8.839 1.00 0.52 H new ATOM 0 HB2 PRO B 75 61.844 3.100 -6.106 1.00 0.65 H new ATOM 0 HB3 PRO B 75 61.474 4.666 -6.801 1.00 0.65 H new ATOM 0 HG2 PRO B 75 59.666 2.812 -5.277 1.00 0.62 H new ATOM 0 HG3 PRO B 75 59.557 4.553 -5.448 1.00 0.62 H new ATOM 0 HD2 PRO B 75 57.979 2.644 -6.876 1.00 0.49 H new ATOM 0 HD3 PRO B 75 58.078 4.356 -7.240 1.00 0.49 H new ATOM 948 N PRO B 76 62.565 1.248 -7.953 1.00 0.55 N ATOM 949 CA PRO B 76 63.100 -0.124 -7.891 1.00 0.56 C ATOM 950 C PRO B 76 62.912 -0.697 -6.484 1.00 0.50 C ATOM 951 O PRO B 76 63.324 -0.107 -5.504 1.00 0.60 O ATOM 952 CB PRO B 76 64.584 0.052 -8.222 1.00 0.77 C ATOM 953 CG PRO B 76 64.929 1.526 -7.903 1.00 0.88 C ATOM 954 CD PRO B 76 63.599 2.303 -7.937 1.00 0.76 C ATOM 0 HA PRO B 76 62.602 -0.815 -8.571 1.00 0.56 H new ATOM 0 HB2 PRO B 76 65.197 -0.628 -7.630 1.00 0.77 H new ATOM 0 HB3 PRO B 76 64.778 -0.174 -9.270 1.00 0.77 H new ATOM 0 HG2 PRO B 76 65.403 1.611 -6.925 1.00 0.88 H new ATOM 0 HG3 PRO B 76 65.632 1.927 -8.634 1.00 0.88 H new ATOM 0 HD2 PRO B 76 63.494 2.951 -7.067 1.00 0.76 H new ATOM 0 HD3 PRO B 76 63.532 2.940 -8.819 1.00 0.76 H new ATOM 962 N ARG B 77 62.284 -1.835 -6.373 1.00 0.55 N ATOM 963 CA ARG B 77 62.063 -2.432 -5.027 1.00 0.63 C ATOM 964 C ARG B 77 63.385 -2.508 -4.266 1.00 0.65 C ATOM 965 O ARG B 77 64.281 -3.241 -4.634 1.00 0.88 O ATOM 966 CB ARG B 77 61.482 -3.835 -5.169 1.00 0.75 C ATOM 967 CG ARG B 77 60.120 -3.759 -5.863 1.00 0.98 C ATOM 968 CD ARG B 77 59.989 -4.912 -6.861 1.00 1.13 C ATOM 969 NE ARG B 77 59.615 -6.157 -6.133 1.00 1.47 N ATOM 970 CZ ARG B 77 58.389 -6.333 -5.719 1.00 1.37 C ATOM 971 NH1 ARG B 77 57.483 -5.419 -5.942 1.00 1.44 N ATOM 972 NH2 ARG B 77 58.069 -7.425 -5.081 1.00 2.14 N ATOM 0 H ARG B 77 61.915 -2.376 -7.155 1.00 0.55 H new ATOM 0 HA ARG B 77 61.363 -1.804 -4.476 1.00 0.63 H new ATOM 0 HB2 ARG B 77 62.161 -4.464 -5.745 1.00 0.75 H new ATOM 0 HB3 ARG B 77 61.376 -4.297 -4.187 1.00 0.75 H new ATOM 0 HG2 ARG B 77 59.320 -3.811 -5.124 1.00 0.98 H new ATOM 0 HG3 ARG B 77 60.016 -2.804 -6.379 1.00 0.98 H new ATOM 0 HD2 ARG B 77 59.234 -4.675 -7.610 1.00 1.13 H new ATOM 0 HD3 ARG B 77 60.930 -5.057 -7.392 1.00 1.13 H new ATOM 0 HE ARG B 77 60.319 -6.874 -5.957 1.00 1.47 H new ATOM 0 HH11 ARG B 77 57.732 -4.565 -6.441 1.00 1.44 H new ATOM 0 HH12 ARG B 77 56.526 -5.559 -5.617 1.00 1.44 H new ATOM 0 HH21 ARG B 77 58.776 -8.139 -4.906 1.00 2.14 H new ATOM 0 HH22 ARG B 77 57.112 -7.564 -4.757 1.00 2.14 H new ATOM 986 N ASN B 78 63.491 -1.756 -3.200 1.00 0.84 N ATOM 987 CA ASN B 78 64.735 -1.749 -2.365 1.00 0.92 C ATOM 988 C ASN B 78 65.964 -2.077 -3.218 1.00 1.35 C ATOM 989 O ASN B 78 66.579 -1.207 -3.801 1.00 2.06 O ATOM 990 CB ASN B 78 64.602 -2.784 -1.246 1.00 1.17 C ATOM 991 CG ASN B 78 65.939 -2.917 -0.513 1.00 1.37 C ATOM 992 OD1 ASN B 78 66.194 -3.913 0.133 1.00 1.94 O ATOM 993 ND2 ASN B 78 66.810 -1.946 -0.587 1.00 1.66 N ATOM 0 H ASN B 78 62.755 -1.134 -2.866 1.00 0.84 H new ATOM 0 HA ASN B 78 64.863 -0.754 -1.939 1.00 0.92 H new ATOM 0 HB2 ASN B 78 63.821 -2.483 -0.548 1.00 1.17 H new ATOM 0 HB3 ASN B 78 64.305 -3.747 -1.660 1.00 1.17 H new ATOM 0 HD21 ASN B 78 67.704 -2.025 -0.102 1.00 1.66 H new ATOM 0 HD22 ASN B 78 66.596 -1.109 -1.130 1.00 1.66 H new ATOM 1000 N ARG B 79 66.325 -3.330 -3.291 1.00 1.78 N ATOM 1001 CA ARG B 79 67.513 -3.722 -4.099 1.00 2.40 C ATOM 1002 C ARG B 79 67.070 -4.645 -5.238 1.00 3.22 C ATOM 1003 O ARG B 79 65.975 -5.171 -5.217 1.00 3.86 O ATOM 1004 CB ARG B 79 68.513 -4.461 -3.206 1.00 3.15 C ATOM 1005 CG ARG B 79 67.757 -5.271 -2.149 1.00 3.71 C ATOM 1006 CD ARG B 79 68.573 -6.511 -1.780 1.00 4.52 C ATOM 1007 NE ARG B 79 67.665 -7.561 -1.235 1.00 5.19 N ATOM 1008 CZ ARG B 79 68.040 -8.814 -1.223 1.00 5.83 C ATOM 1009 NH1 ARG B 79 69.215 -9.154 -1.681 1.00 5.94 N ATOM 1010 NH2 ARG B 79 67.239 -9.727 -0.747 1.00 6.68 N ATOM 0 H ARG B 79 65.846 -4.100 -2.824 1.00 1.78 H new ATOM 0 HA ARG B 79 67.983 -2.830 -4.513 1.00 2.40 H new ATOM 0 HB2 ARG B 79 69.135 -5.122 -3.809 1.00 3.15 H new ATOM 0 HB3 ARG B 79 69.181 -3.748 -2.723 1.00 3.15 H new ATOM 0 HG2 ARG B 79 67.582 -4.660 -1.263 1.00 3.71 H new ATOM 0 HG3 ARG B 79 66.780 -5.566 -2.531 1.00 3.71 H new ATOM 0 HD2 ARG B 79 69.097 -6.889 -2.658 1.00 4.52 H new ATOM 0 HD3 ARG B 79 69.332 -6.253 -1.042 1.00 4.52 H new ATOM 0 HE ARG B 79 66.749 -7.301 -0.870 1.00 5.19 H new ATOM 0 HH11 ARG B 79 69.844 -8.441 -2.050 1.00 5.94 H new ATOM 0 HH12 ARG B 79 69.503 -10.132 -1.670 1.00 5.94 H new ATOM 0 HH21 ARG B 79 66.323 -9.463 -0.385 1.00 6.68 H new ATOM 0 HH22 ARG B 79 67.529 -10.705 -0.737 1.00 6.68 H new ATOM 1024 N PRO B 80 67.940 -4.814 -6.201 1.00 3.67 N ATOM 1025 CA PRO B 80 67.673 -5.671 -7.369 1.00 4.80 C ATOM 1026 C PRO B 80 67.834 -7.147 -6.996 1.00 5.38 C ATOM 1027 O PRO B 80 68.931 -7.656 -6.920 1.00 5.44 O ATOM 1028 CB PRO B 80 68.737 -5.239 -8.382 1.00 5.31 C ATOM 1029 CG PRO B 80 69.879 -4.589 -7.565 1.00 4.72 C ATOM 1030 CD PRO B 80 69.269 -4.169 -6.214 1.00 3.61 C ATOM 0 HA PRO B 80 66.659 -5.567 -7.756 1.00 4.80 H new ATOM 0 HB2 PRO B 80 69.103 -6.095 -8.949 1.00 5.31 H new ATOM 0 HB3 PRO B 80 68.324 -4.533 -9.102 1.00 5.31 H new ATOM 0 HG2 PRO B 80 70.699 -5.292 -7.418 1.00 4.72 H new ATOM 0 HG3 PRO B 80 70.289 -3.726 -8.090 1.00 4.72 H new ATOM 0 HD2 PRO B 80 69.883 -4.505 -5.378 1.00 3.61 H new ATOM 0 HD3 PRO B 80 69.187 -3.085 -6.134 1.00 3.61 H new ATOM 1038 N ARG B 81 66.739 -7.826 -6.763 1.00 6.09 N ATOM 1039 CA ARG B 81 66.785 -9.276 -6.389 1.00 6.92 C ATOM 1040 C ARG B 81 67.991 -9.559 -5.480 1.00 7.70 C ATOM 1041 O ARG B 81 67.880 -9.528 -4.271 1.00 8.21 O ATOM 1042 CB ARG B 81 66.849 -10.169 -7.646 1.00 7.26 C ATOM 1043 CG ARG B 81 66.644 -9.344 -8.925 1.00 7.62 C ATOM 1044 CD ARG B 81 68.005 -8.997 -9.532 1.00 8.01 C ATOM 1045 NE ARG B 81 68.753 -10.255 -9.814 1.00 8.84 N ATOM 1046 CZ ARG B 81 70.046 -10.225 -9.994 1.00 9.40 C ATOM 1047 NH1 ARG B 81 70.693 -9.092 -9.925 1.00 9.27 N ATOM 1048 NH2 ARG B 81 70.693 -11.331 -10.240 1.00 10.29 N ATOM 0 H ARG B 81 65.800 -7.432 -6.817 1.00 6.09 H new ATOM 0 HA ARG B 81 65.870 -9.512 -5.846 1.00 6.92 H new ATOM 0 HB2 ARG B 81 67.814 -10.675 -7.687 1.00 7.26 H new ATOM 0 HB3 ARG B 81 66.085 -10.944 -7.584 1.00 7.26 H new ATOM 0 HG2 ARG B 81 66.047 -9.907 -9.642 1.00 7.62 H new ATOM 0 HG3 ARG B 81 66.092 -8.432 -8.698 1.00 7.62 H new ATOM 0 HD2 ARG B 81 67.871 -8.426 -10.451 1.00 8.01 H new ATOM 0 HD3 ARG B 81 68.573 -8.369 -8.846 1.00 8.01 H new ATOM 0 HE ARG B 81 68.253 -11.143 -9.867 1.00 8.84 H new ATOM 0 HH11 ARG B 81 70.188 -8.227 -9.730 1.00 9.27 H new ATOM 0 HH12 ARG B 81 71.703 -9.072 -10.066 1.00 9.27 H new ATOM 0 HH21 ARG B 81 70.189 -12.216 -10.291 1.00 10.29 H new ATOM 0 HH22 ARG B 81 71.703 -11.310 -10.381 1.00 10.29 H new ATOM 1062 N LEU B 82 69.141 -9.836 -6.039 1.00 8.08 N ATOM 1063 CA LEU B 82 70.331 -10.118 -5.188 1.00 9.08 C ATOM 1064 C LEU B 82 71.314 -8.949 -5.281 1.00 9.59 C ATOM 1065 O LEU B 82 71.422 -8.213 -4.314 1.00 9.78 O ATOM 1066 CB LEU B 82 71.015 -11.399 -5.672 1.00 9.54 C ATOM 1067 CG LEU B 82 69.964 -12.362 -6.227 1.00 10.15 C ATOM 1068 CD1 LEU B 82 70.658 -13.589 -6.822 1.00 10.71 C ATOM 1069 CD2 LEU B 82 69.030 -12.803 -5.097 1.00 10.60 C ATOM 1070 OXT LEU B 82 71.942 -8.810 -6.317 1.00 10.00 O ATOM 0 H LEU B 82 69.305 -9.879 -7.045 1.00 8.08 H new ATOM 0 HA LEU B 82 70.014 -10.245 -4.153 1.00 9.08 H new ATOM 0 HB2 LEU B 82 71.749 -11.163 -6.442 1.00 9.54 H new ATOM 0 HB3 LEU B 82 71.555 -11.868 -4.850 1.00 9.54 H new ATOM 0 HG LEU B 82 69.386 -11.860 -7.003 1.00 10.15 H new ATOM 0 HD11 LEU B 82 69.909 -14.275 -7.217 1.00 10.71 H new ATOM 0 HD12 LEU B 82 71.324 -13.276 -7.626 1.00 10.71 H new ATOM 0 HD13 LEU B 82 71.237 -14.091 -6.047 1.00 10.71 H new ATOM 0 HD21 LEU B 82 68.281 -13.489 -5.491 1.00 10.60 H new ATOM 0 HD22 LEU B 82 69.609 -13.304 -4.321 1.00 10.60 H new ATOM 0 HD23 LEU B 82 68.535 -11.930 -4.673 1.00 10.60 H new TER 1082 LEU B 82 END