USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) HEADER IMMUNOGLOBULIN-BINDING PROTEIN 22-JUL-96 1EDK TITLE STAPHYLOCOCCAL PROTEIN A E-DOMAIN (-60), NMR, MINIMIZED TITLE 2 AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: STAPHYLOCOCCAL PROTEIN A; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: E-DOMAIN; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: PHE 11 CHI 1 ROTOMER IS -60 DEGREES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; SOURCE 3 ORGANISM_TAXID: 1280; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS IMMUNOGLOBULIN-BINDING PROTEIN, REPEAT, TRANSMEMBRANE, CELL KEYWDS 2 WALL, SIGNAL, IGG-BINDING PROTEIN EXPDTA SOLUTION NMR AUTHOR M.A.STAROVASNIK,N.J.SKELTON,W.J.FAIRBROTHER REVDAT 3 24-FEB-09 1EDK 1 VERSN REVDAT 2 01-APR-03 1EDK 1 JRNL REVDAT 1 01-APR-97 1EDK 0 JRNL AUTH M.A.STAROVASNIK,N.J.SKELTON,M.P.O'CONNELL, JRNL AUTH 2 R.F.KELLEY,D.REILLY,W.J.FAIRBROTHER JRNL TITL SOLUTION STRUCTURE OF THE E-DOMAIN OF JRNL TITL 2 STAPHYLOCOCCAL PROTEIN A. JRNL REF BIOCHEMISTRY V. 35 15558 1996 JRNL REFN ISSN 0006-2960 JRNL PMID 8952510 JRNL DOI 10.1021/BI961409X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER REMARK 3 AUTHORS : BIOSYM REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1EDK 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) : 298 REMARK 210 PH : 5.7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D COSY, TOCSY, NOESY, 2Q, REMARK 210 COSY-35, HSQC, TOCSY-HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AMX-500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DGII, DISCOVER (BIOSYM) REMARK 210 (BIOSYM) REMARK 210 METHOD USED : DG FOLLOWED BY RESTRAINED REMARK 210 MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST RESTRAINT VIOLATION REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLN A 2 103.18 -53.97 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1EDL RELATED DB: PDB DBREF 1EDK A 1 56 UNP P38507 SPA2_STAAU 37 92 SEQRES 1 A 56 ALA GLN HIS ASP GLU ALA GLN GLN ASN ALA PHE TYR GLN SEQRES 2 A 56 VAL LEU ASN MET PRO ASN LEU ASN ALA ASP GLN ARG ASN SEQRES 3 A 56 GLY PHE ILE GLN SER LEU LYS ASP ASP PRO SER GLN SER SEQRES 4 A 56 ALA ASN VAL LEU GLY GLU ALA GLN LYS LEU ASN ASP SER SEQRES 5 A 56 GLN ALA PRO LYS HELIX 1 1 GLU A 5 ASN A 16 1 12 HELIX 2 2 ALA A 22 ASP A 34 1 13 HELIX 3 3 PRO A 36 SER A 52 5 17 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 24 GLN : amide:sc= 1.2 K(o=2.5,f=-2.8) USER MOD Set 1.2: A 53 GLN : amide:sc= 1.33 K(o=2.5,f=-2.8) USER MOD Set 2.1: A 9 ASN : amide:sc= 0.503 X(o=0.46,f=-0.022) USER MOD Set 2.2: A 13 GLN : amide:sc= -0.0407 X(o=0.46,f=-0.022) USER MOD Set 3.1: A 7 GLN : amide:sc= -0.39 X(o=1.1,f=1) USER MOD Set 3.2: A 39 SER OG : rot 79:sc= 1.46 USER MOD Set 4.1: A 2 GLN : amide:sc= 0.568 K(o=0.63,f=0.073) USER MOD Set 4.2: A 3 HIS : no HE2:sc= 0.0629 K(o=0.63,f=-1.6) USER MOD Single : A 1 ALA N :NH3+ -162:sc= 0 (180deg=-0.0292) USER MOD Single : A 8 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.3) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.879 K(o=0.88,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.509 K(o=0.51,f=-0.27) USER MOD Single : A 21 ASN : amide:sc= 0.0931 K(o=0.093,f=-6.2!) USER MOD Single : A 26 ASN : amide:sc= 0.779 K(o=0.78,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.17) USER MOD Single : A 31 SER OG : rot 77:sc= 0.699 USER MOD Single : A 33 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0176) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0.0798 X(o=0.08,f=0) USER MOD Single : A 41 ASN : amide:sc= 0.0844 X(o=0.084,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.407 X(o=0.41,f=-0.075) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0109) USER MOD Single : A 50 ASN : amide:sc= 0.315 K(o=0.31,f=-2.9!) USER MOD Single : A 52 SER OG : rot -28:sc= 0.731 USER MOD Single : A 56 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00116) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.882 7.535 -1.875 1.00 0.00 N ATOM 2 CA ALA A 1 -14.212 6.247 -1.616 1.00 0.00 C ATOM 3 C ALA A 1 -14.672 5.157 -2.586 1.00 0.00 C ATOM 4 O ALA A 1 -13.840 4.492 -3.202 1.00 0.00 O ATOM 5 CB ALA A 1 -14.415 5.808 -0.163 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.345 8.303 -1.424 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.929 7.702 -2.900 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.845 7.510 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.146 6.398 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.912 4.856 0.003 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.998 6.561 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -15.480 5.695 0.037 1.00 0.00 H new ATOM 13 N GLN A 2 -15.994 4.982 -2.712 1.00 0.00 N ATOM 14 CA GLN A 2 -16.631 3.984 -3.563 1.00 0.00 C ATOM 15 C GLN A 2 -16.142 4.079 -5.014 1.00 0.00 C ATOM 16 O GLN A 2 -16.540 4.981 -5.749 1.00 0.00 O ATOM 17 CB GLN A 2 -18.160 4.102 -3.458 1.00 0.00 C ATOM 18 CG GLN A 2 -18.699 5.529 -3.670 1.00 0.00 C ATOM 19 CD GLN A 2 -19.806 5.566 -4.719 1.00 0.00 C ATOM 20 OE1 GLN A 2 -20.978 5.734 -4.390 1.00 0.00 O ATOM 21 NE2 GLN A 2 -19.430 5.410 -5.989 1.00 0.00 N ATOM 0 H GLN A 2 -16.668 5.555 -2.204 1.00 0.00 H new ATOM 0 HA GLN A 2 -16.343 2.994 -3.210 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -18.616 3.440 -4.195 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -18.474 3.749 -2.476 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -19.080 5.918 -2.726 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -17.884 6.183 -3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -18.445 5.273 -6.216 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -20.127 5.428 -6.733 1.00 0.00 H new ATOM 30 N HIS A 3 -15.255 3.149 -5.398 1.00 0.00 N ATOM 31 CA HIS A 3 -14.528 3.108 -6.665 1.00 0.00 C ATOM 32 C HIS A 3 -13.941 4.470 -7.066 1.00 0.00 C ATOM 33 O HIS A 3 -13.877 4.803 -8.249 1.00 0.00 O ATOM 34 CB HIS A 3 -15.367 2.431 -7.762 1.00 0.00 C ATOM 35 CG HIS A 3 -16.639 3.146 -8.147 1.00 0.00 C ATOM 36 ND1 HIS A 3 -16.640 4.364 -8.807 1.00 0.00 N ATOM 37 CD2 HIS A 3 -17.965 2.826 -7.978 1.00 0.00 C ATOM 38 CE1 HIS A 3 -17.922 4.714 -9.003 1.00 0.00 C ATOM 39 NE2 HIS A 3 -18.781 3.812 -8.525 1.00 0.00 N ATOM 0 H HIS A 3 -15.016 2.362 -4.794 1.00 0.00 H new ATOM 0 HA HIS A 3 -13.650 2.478 -6.523 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -14.748 2.324 -8.653 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -15.624 1.425 -7.429 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -15.818 4.897 -9.092 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -18.324 1.933 -7.488 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -18.225 5.627 -9.494 1.00 0.00 H new ATOM 47 N ASP A 4 -13.487 5.246 -6.074 1.00 0.00 N ATOM 48 CA ASP A 4 -12.811 6.514 -6.293 1.00 0.00 C ATOM 49 C ASP A 4 -11.384 6.236 -6.765 1.00 0.00 C ATOM 50 O ASP A 4 -10.745 5.305 -6.281 1.00 0.00 O ATOM 51 CB ASP A 4 -12.833 7.336 -5.000 1.00 0.00 C ATOM 52 CG ASP A 4 -11.946 8.572 -5.100 1.00 0.00 C ATOM 53 OD1 ASP A 4 -12.416 9.567 -5.691 1.00 0.00 O ATOM 54 OD2 ASP A 4 -10.804 8.488 -4.599 1.00 0.00 O ATOM 0 H ASP A 4 -13.584 5.001 -5.089 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.320 7.095 -7.062 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.856 7.640 -4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.499 6.715 -4.169 1.00 0.00 H new ATOM 59 N GLU A 5 -10.898 7.041 -7.716 1.00 0.00 N ATOM 60 CA GLU A 5 -9.624 6.823 -8.385 1.00 0.00 C ATOM 61 C GLU A 5 -8.450 6.851 -7.403 1.00 0.00 C ATOM 62 O GLU A 5 -7.608 5.957 -7.434 1.00 0.00 O ATOM 63 CB GLU A 5 -9.434 7.835 -9.520 1.00 0.00 C ATOM 64 CG GLU A 5 -10.537 7.716 -10.579 1.00 0.00 C ATOM 65 CD GLU A 5 -10.279 8.663 -11.746 1.00 0.00 C ATOM 66 OE1 GLU A 5 -10.705 9.833 -11.634 1.00 0.00 O ATOM 67 OE2 GLU A 5 -9.655 8.203 -12.727 1.00 0.00 O ATOM 0 H GLU A 5 -11.390 7.872 -8.043 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.643 5.824 -8.820 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.431 8.845 -9.110 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.462 7.678 -9.988 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.587 6.690 -10.943 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.504 7.942 -10.129 1.00 0.00 H new ATOM 74 N ALA A 6 -8.397 7.859 -6.525 1.00 0.00 N ATOM 75 CA ALA A 6 -7.350 7.963 -5.516 1.00 0.00 C ATOM 76 C ALA A 6 -7.432 6.800 -4.523 1.00 0.00 C ATOM 77 O ALA A 6 -6.407 6.220 -4.168 1.00 0.00 O ATOM 78 CB ALA A 6 -7.445 9.312 -4.798 1.00 0.00 C ATOM 0 H ALA A 6 -9.077 8.619 -6.498 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.380 7.905 -6.010 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.659 9.380 -4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.326 10.118 -5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.418 9.399 -4.314 1.00 0.00 H new ATOM 84 N GLN A 7 -8.649 6.458 -4.082 1.00 0.00 N ATOM 85 CA GLN A 7 -8.879 5.411 -3.098 1.00 0.00 C ATOM 86 C GLN A 7 -8.378 4.058 -3.609 1.00 0.00 C ATOM 87 O GLN A 7 -7.553 3.418 -2.958 1.00 0.00 O ATOM 88 CB GLN A 7 -10.374 5.361 -2.744 1.00 0.00 C ATOM 89 CG GLN A 7 -10.698 4.379 -1.610 1.00 0.00 C ATOM 90 CD GLN A 7 -10.120 4.843 -0.277 1.00 0.00 C ATOM 91 OE1 GLN A 7 -10.790 5.534 0.486 1.00 0.00 O ATOM 92 NE2 GLN A 7 -8.872 4.470 0.003 1.00 0.00 N ATOM 0 H GLN A 7 -9.505 6.909 -4.406 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.314 5.639 -2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.706 6.359 -2.457 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.941 5.080 -3.631 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -11.779 4.272 -1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.299 3.395 -1.856 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.351 3.895 -0.659 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.438 4.759 0.880 1.00 0.00 H new ATOM 101 N GLN A 8 -8.884 3.625 -4.770 1.00 0.00 N ATOM 102 CA GLN A 8 -8.540 2.343 -5.370 1.00 0.00 C ATOM 103 C GLN A 8 -7.060 2.293 -5.758 1.00 0.00 C ATOM 104 O GLN A 8 -6.434 1.245 -5.615 1.00 0.00 O ATOM 105 CB GLN A 8 -9.485 2.031 -6.541 1.00 0.00 C ATOM 106 CG GLN A 8 -9.205 2.887 -7.783 1.00 0.00 C ATOM 107 CD GLN A 8 -10.362 2.921 -8.782 1.00 0.00 C ATOM 108 OE1 GLN A 8 -11.459 2.438 -8.510 1.00 0.00 O ATOM 109 NE2 GLN A 8 -10.115 3.516 -9.951 1.00 0.00 N ATOM 0 H GLN A 8 -9.551 4.166 -5.321 1.00 0.00 H new ATOM 0 HA GLN A 8 -8.682 1.554 -4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -9.392 0.977 -6.804 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.515 2.190 -6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.979 3.906 -7.468 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.316 2.504 -8.284 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.191 3.905 -10.140 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -10.850 3.582 -10.655 1.00 0.00 H new ATOM 118 N ASN A 9 -6.492 3.421 -6.211 1.00 0.00 N ATOM 119 CA ASN A 9 -5.067 3.533 -6.489 1.00 0.00 C ATOM 120 C ASN A 9 -4.246 3.259 -5.229 1.00 0.00 C ATOM 121 O ASN A 9 -3.263 2.527 -5.299 1.00 0.00 O ATOM 122 CB ASN A 9 -4.736 4.914 -7.067 1.00 0.00 C ATOM 123 CG ASN A 9 -3.232 5.100 -7.252 1.00 0.00 C ATOM 124 OD1 ASN A 9 -2.600 5.846 -6.508 1.00 0.00 O ATOM 125 ND2 ASN A 9 -2.651 4.414 -8.238 1.00 0.00 N ATOM 0 H ASN A 9 -7.015 4.278 -6.392 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.804 2.781 -7.233 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -5.239 5.038 -8.026 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.120 5.689 -6.403 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.647 4.499 -8.395 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.211 3.805 -8.834 1.00 0.00 H new ATOM 132 N ALA A 10 -4.638 3.833 -4.084 1.00 0.00 N ATOM 133 CA ALA A 10 -3.928 3.636 -2.828 1.00 0.00 C ATOM 134 C ALA A 10 -3.864 2.149 -2.465 1.00 0.00 C ATOM 135 O ALA A 10 -2.775 1.622 -2.242 1.00 0.00 O ATOM 136 CB ALA A 10 -4.568 4.476 -1.717 1.00 0.00 C ATOM 0 H ALA A 10 -5.452 4.442 -4.009 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.900 3.978 -2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.027 4.318 -0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.525 5.531 -1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.608 4.177 -1.588 1.00 0.00 H new ATOM 142 N PHE A 11 -5.017 1.465 -2.453 1.00 0.00 N ATOM 143 CA PHE A 11 -5.089 0.025 -2.220 1.00 0.00 C ATOM 144 C PHE A 11 -4.207 -0.749 -3.203 1.00 0.00 C ATOM 145 O PHE A 11 -3.401 -1.580 -2.785 1.00 0.00 O ATOM 146 CB PHE A 11 -6.543 -0.460 -2.319 1.00 0.00 C ATOM 147 CG PHE A 11 -7.388 -0.163 -1.097 1.00 0.00 C ATOM 148 CD1 PHE A 11 -7.116 -0.838 0.107 1.00 0.00 C ATOM 149 CD2 PHE A 11 -8.449 0.761 -1.154 1.00 0.00 C ATOM 150 CE1 PHE A 11 -7.881 -0.573 1.253 1.00 0.00 C ATOM 151 CE2 PHE A 11 -9.221 1.018 -0.008 1.00 0.00 C ATOM 152 CZ PHE A 11 -8.933 0.357 1.199 1.00 0.00 C ATOM 0 H PHE A 11 -5.926 1.901 -2.606 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.716 -0.166 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.009 0.003 -3.189 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.543 -1.536 -2.493 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.316 -1.562 0.149 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.670 1.273 -2.079 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.661 -1.085 2.178 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.037 1.724 -0.055 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.519 0.564 2.082 1.00 0.00 H new ATOM 162 N TYR A 12 -4.369 -0.478 -4.503 1.00 0.00 N ATOM 163 CA TYR A 12 -3.641 -1.160 -5.562 1.00 0.00 C ATOM 164 C TYR A 12 -2.131 -1.046 -5.360 1.00 0.00 C ATOM 165 O TYR A 12 -1.426 -2.044 -5.452 1.00 0.00 O ATOM 166 CB TYR A 12 -4.052 -0.604 -6.930 1.00 0.00 C ATOM 167 CG TYR A 12 -3.315 -1.264 -8.079 1.00 0.00 C ATOM 168 CD1 TYR A 12 -3.795 -2.470 -8.623 1.00 0.00 C ATOM 169 CD2 TYR A 12 -2.128 -0.696 -8.578 1.00 0.00 C ATOM 170 CE1 TYR A 12 -3.069 -3.126 -9.631 1.00 0.00 C ATOM 171 CE2 TYR A 12 -1.393 -1.361 -9.574 1.00 0.00 C ATOM 172 CZ TYR A 12 -1.859 -2.580 -10.096 1.00 0.00 C ATOM 173 OH TYR A 12 -1.140 -3.238 -11.050 1.00 0.00 O ATOM 0 H TYR A 12 -5.018 0.230 -4.846 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.898 -2.219 -5.524 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -5.125 -0.742 -7.066 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.863 0.469 -6.952 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.723 -2.892 -8.265 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.781 0.252 -8.195 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.440 -4.050 -10.049 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.470 -0.935 -9.939 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.331 -2.726 -11.261 1.00 0.00 H new ATOM 183 N GLN A 13 -1.631 0.164 -5.097 1.00 0.00 N ATOM 184 CA GLN A 13 -0.208 0.407 -4.935 1.00 0.00 C ATOM 185 C GLN A 13 0.330 -0.288 -3.683 1.00 0.00 C ATOM 186 O GLN A 13 1.383 -0.913 -3.759 1.00 0.00 O ATOM 187 CB GLN A 13 0.078 1.912 -4.950 1.00 0.00 C ATOM 188 CG GLN A 13 -0.128 2.464 -6.371 1.00 0.00 C ATOM 189 CD GLN A 13 0.175 3.954 -6.524 1.00 0.00 C ATOM 190 OE1 GLN A 13 0.218 4.454 -7.646 1.00 0.00 O ATOM 191 NE2 GLN A 13 0.385 4.678 -5.424 1.00 0.00 N ATOM 0 H GLN A 13 -2.207 0.999 -4.992 1.00 0.00 H new ATOM 0 HA GLN A 13 0.326 -0.030 -5.779 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.583 2.425 -4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.100 2.101 -4.620 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.506 1.905 -7.059 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.160 2.284 -6.671 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.343 4.235 -4.506 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.588 5.675 -5.500 1.00 0.00 H new ATOM 200 N VAL A 14 -0.388 -0.226 -2.552 1.00 0.00 N ATOM 201 CA VAL A 14 0.003 -0.940 -1.337 1.00 0.00 C ATOM 202 C VAL A 14 0.170 -2.442 -1.611 1.00 0.00 C ATOM 203 O VAL A 14 1.138 -3.040 -1.143 1.00 0.00 O ATOM 204 CB VAL A 14 -0.987 -0.651 -0.192 1.00 0.00 C ATOM 205 CG1 VAL A 14 -0.741 -1.568 1.013 1.00 0.00 C ATOM 206 CG2 VAL A 14 -0.831 0.795 0.299 1.00 0.00 C ATOM 0 H VAL A 14 -1.247 0.316 -2.458 1.00 0.00 H new ATOM 0 HA VAL A 14 0.977 -0.573 -1.013 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.986 -0.824 -0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.458 -1.335 1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.861 -2.608 0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.271 -1.414 1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.537 0.983 1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.185 0.948 0.662 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.030 1.482 -0.523 1.00 0.00 H new ATOM 216 N LEU A 15 -0.743 -3.047 -2.383 1.00 0.00 N ATOM 217 CA LEU A 15 -0.606 -4.434 -2.818 1.00 0.00 C ATOM 218 C LEU A 15 0.636 -4.604 -3.700 1.00 0.00 C ATOM 219 O LEU A 15 1.470 -5.469 -3.431 1.00 0.00 O ATOM 220 CB LEU A 15 -1.868 -4.893 -3.565 1.00 0.00 C ATOM 221 CG LEU A 15 -3.079 -5.093 -2.639 1.00 0.00 C ATOM 222 CD1 LEU A 15 -4.366 -5.092 -3.470 1.00 0.00 C ATOM 223 CD2 LEU A 15 -2.977 -6.423 -1.878 1.00 0.00 C ATOM 0 H LEU A 15 -1.590 -2.588 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.485 -5.060 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.119 -4.156 -4.328 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.656 -5.828 -4.083 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.095 -4.276 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.224 -5.234 -2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.462 -4.139 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.329 -5.902 -4.198 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.846 -6.539 -1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.942 -7.248 -2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.070 -6.427 -1.273 1.00 0.00 H new ATOM 235 N ASN A 16 0.753 -3.784 -4.752 1.00 0.00 N ATOM 236 CA ASN A 16 1.819 -3.852 -5.746 1.00 0.00 C ATOM 237 C ASN A 16 3.063 -3.106 -5.250 1.00 0.00 C ATOM 238 O ASN A 16 3.488 -2.119 -5.848 1.00 0.00 O ATOM 239 CB ASN A 16 1.317 -3.307 -7.094 1.00 0.00 C ATOM 240 CG ASN A 16 0.296 -4.235 -7.753 1.00 0.00 C ATOM 241 OD1 ASN A 16 0.637 -4.983 -8.666 1.00 0.00 O ATOM 242 ND2 ASN A 16 -0.961 -4.190 -7.309 1.00 0.00 N ATOM 0 H ASN A 16 0.086 -3.034 -4.936 1.00 0.00 H new ATOM 0 HA ASN A 16 2.107 -4.892 -5.897 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.867 -2.326 -6.942 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.165 -3.168 -7.765 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.672 -4.788 -7.730 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.211 -3.557 -6.549 1.00 0.00 H new ATOM 249 N MET A 17 3.654 -3.613 -4.163 1.00 0.00 N ATOM 250 CA MET A 17 4.917 -3.168 -3.591 1.00 0.00 C ATOM 251 C MET A 17 5.711 -4.438 -3.255 1.00 0.00 C ATOM 252 O MET A 17 5.422 -5.080 -2.246 1.00 0.00 O ATOM 253 CB MET A 17 4.643 -2.315 -2.347 1.00 0.00 C ATOM 254 CG MET A 17 4.496 -0.832 -2.696 1.00 0.00 C ATOM 255 SD MET A 17 3.911 0.187 -1.318 1.00 0.00 S ATOM 256 CE MET A 17 3.452 1.688 -2.215 1.00 0.00 C ATOM 0 H MET A 17 3.240 -4.382 -3.637 1.00 0.00 H new ATOM 0 HA MET A 17 5.488 -2.545 -4.280 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.734 -2.665 -1.859 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.457 -2.441 -1.633 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.459 -0.451 -3.035 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.802 -0.732 -3.531 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.068 2.428 -1.513 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.328 2.090 -2.724 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.683 1.452 -2.950 1.00 0.00 H new ATOM 266 N PRO A 18 6.686 -4.832 -4.094 1.00 0.00 N ATOM 267 CA PRO A 18 7.339 -6.132 -4.014 1.00 0.00 C ATOM 268 C PRO A 18 8.261 -6.292 -2.803 1.00 0.00 C ATOM 269 O PRO A 18 8.569 -7.424 -2.436 1.00 0.00 O ATOM 270 CB PRO A 18 8.111 -6.280 -5.328 1.00 0.00 C ATOM 271 CG PRO A 18 8.444 -4.837 -5.696 1.00 0.00 C ATOM 272 CD PRO A 18 7.205 -4.077 -5.225 1.00 0.00 C ATOM 0 HA PRO A 18 6.593 -6.915 -3.876 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.011 -6.882 -5.202 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.509 -6.764 -6.097 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.347 -4.489 -5.195 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.608 -4.720 -6.767 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.458 -3.058 -4.932 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.464 -4.005 -6.021 1.00 0.00 H new ATOM 280 N ASN A 19 8.697 -5.191 -2.179 1.00 0.00 N ATOM 281 CA ASN A 19 9.634 -5.250 -1.063 1.00 0.00 C ATOM 282 C ASN A 19 8.895 -5.381 0.271 1.00 0.00 C ATOM 283 O ASN A 19 9.516 -5.744 1.269 1.00 0.00 O ATOM 284 CB ASN A 19 10.529 -4.007 -1.053 1.00 0.00 C ATOM 285 CG ASN A 19 11.213 -3.733 -2.392 1.00 0.00 C ATOM 286 OD1 ASN A 19 11.510 -4.651 -3.153 1.00 0.00 O ATOM 287 ND2 ASN A 19 11.465 -2.456 -2.684 1.00 0.00 N ATOM 0 H ASN A 19 8.411 -4.246 -2.434 1.00 0.00 H new ATOM 0 HA ASN A 19 10.258 -6.134 -1.193 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.929 -3.140 -0.777 1.00 0.00 H new ATOM 0 HB3 ASN A 19 11.291 -4.125 -0.283 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.919 -2.214 -3.565 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.203 -1.721 -2.027 1.00 0.00 H new ATOM 294 N LEU A 20 7.580 -5.115 0.301 1.00 0.00 N ATOM 295 CA LEU A 20 6.762 -5.398 1.470 1.00 0.00 C ATOM 296 C LEU A 20 6.497 -6.898 1.558 1.00 0.00 C ATOM 297 O LEU A 20 6.289 -7.548 0.534 1.00 0.00 O ATOM 298 CB LEU A 20 5.409 -4.678 1.397 1.00 0.00 C ATOM 299 CG LEU A 20 5.499 -3.151 1.319 1.00 0.00 C ATOM 300 CD1 LEU A 20 4.081 -2.574 1.279 1.00 0.00 C ATOM 301 CD2 LEU A 20 6.240 -2.551 2.513 1.00 0.00 C ATOM 0 H LEU A 20 7.067 -4.703 -0.479 1.00 0.00 H new ATOM 0 HA LEU A 20 7.306 -5.045 2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.866 -5.041 0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.821 -4.949 2.274 1.00 0.00 H new ATOM 0 HG LEU A 20 6.057 -2.897 0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.132 -1.487 1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.557 -2.958 0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.544 -2.866 2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.277 -1.466 2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.717 -2.811 3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.255 -2.947 2.548 1.00 0.00 H new ATOM 313 N ASN A 21 6.458 -7.429 2.784 1.00 0.00 N ATOM 314 CA ASN A 21 5.985 -8.784 3.034 1.00 0.00 C ATOM 315 C ASN A 21 4.475 -8.745 3.286 1.00 0.00 C ATOM 316 O ASN A 21 3.881 -7.668 3.372 1.00 0.00 O ATOM 317 CB ASN A 21 6.772 -9.435 4.181 1.00 0.00 C ATOM 318 CG ASN A 21 6.598 -8.729 5.524 1.00 0.00 C ATOM 319 OD1 ASN A 21 5.482 -8.570 6.010 1.00 0.00 O ATOM 320 ND2 ASN A 21 7.707 -8.316 6.140 1.00 0.00 N ATOM 0 H ASN A 21 6.753 -6.931 3.624 1.00 0.00 H new ATOM 0 HA ASN A 21 6.161 -9.412 2.160 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.456 -10.473 4.283 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.831 -9.448 3.922 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.644 -7.851 7.046 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.618 -8.466 5.705 1.00 0.00 H new ATOM 327 N ALA A 22 3.855 -9.926 3.392 1.00 0.00 N ATOM 328 CA ALA A 22 2.417 -10.068 3.564 1.00 0.00 C ATOM 329 C ALA A 22 1.920 -9.280 4.777 1.00 0.00 C ATOM 330 O ALA A 22 1.018 -8.459 4.641 1.00 0.00 O ATOM 331 CB ALA A 22 2.055 -11.550 3.681 1.00 0.00 C ATOM 0 H ALA A 22 4.350 -10.817 3.359 1.00 0.00 H new ATOM 0 HA ALA A 22 1.919 -9.653 2.688 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.977 -11.652 3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.364 -12.072 2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.566 -11.982 4.541 1.00 0.00 H new ATOM 337 N ASP A 23 2.516 -9.517 5.952 1.00 0.00 N ATOM 338 CA ASP A 23 2.118 -8.889 7.207 1.00 0.00 C ATOM 339 C ASP A 23 2.106 -7.363 7.090 1.00 0.00 C ATOM 340 O ASP A 23 1.141 -6.723 7.501 1.00 0.00 O ATOM 341 CB ASP A 23 3.046 -9.340 8.343 1.00 0.00 C ATOM 342 CG ASP A 23 3.073 -10.859 8.487 1.00 0.00 C ATOM 343 OD1 ASP A 23 3.875 -11.483 7.759 1.00 0.00 O ATOM 344 OD2 ASP A 23 2.286 -11.369 9.314 1.00 0.00 O ATOM 0 H ASP A 23 3.300 -10.161 6.054 1.00 0.00 H new ATOM 0 HA ASP A 23 1.101 -9.208 7.437 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.056 -8.975 8.153 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.716 -8.892 9.281 1.00 0.00 H new ATOM 349 N GLN A 24 3.171 -6.790 6.518 1.00 0.00 N ATOM 350 CA GLN A 24 3.312 -5.355 6.319 1.00 0.00 C ATOM 351 C GLN A 24 2.190 -4.804 5.438 1.00 0.00 C ATOM 352 O GLN A 24 1.465 -3.909 5.870 1.00 0.00 O ATOM 353 CB GLN A 24 4.681 -5.054 5.701 1.00 0.00 C ATOM 354 CG GLN A 24 5.808 -5.276 6.717 1.00 0.00 C ATOM 355 CD GLN A 24 7.188 -5.222 6.067 1.00 0.00 C ATOM 356 OE1 GLN A 24 7.314 -5.252 4.846 1.00 0.00 O ATOM 357 NE2 GLN A 24 8.235 -5.155 6.888 1.00 0.00 N ATOM 0 H GLN A 24 3.969 -7.325 6.177 1.00 0.00 H new ATOM 0 HA GLN A 24 3.239 -4.862 7.288 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.839 -5.693 4.832 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.705 -4.023 5.347 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.746 -4.518 7.498 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.674 -6.243 7.201 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.091 -5.132 7.897 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.181 -5.127 6.507 1.00 0.00 H new ATOM 366 N ARG A 25 2.050 -5.319 4.208 1.00 0.00 N ATOM 367 CA ARG A 25 1.081 -4.779 3.262 1.00 0.00 C ATOM 368 C ARG A 25 -0.358 -4.964 3.751 1.00 0.00 C ATOM 369 O ARG A 25 -1.166 -4.053 3.601 1.00 0.00 O ATOM 370 CB ARG A 25 1.321 -5.294 1.838 1.00 0.00 C ATOM 371 CG ARG A 25 0.946 -6.759 1.608 1.00 0.00 C ATOM 372 CD ARG A 25 1.293 -7.133 0.165 1.00 0.00 C ATOM 373 NE ARG A 25 0.847 -8.491 -0.154 1.00 0.00 N ATOM 374 CZ ARG A 25 0.712 -8.985 -1.396 1.00 0.00 C ATOM 375 NH1 ARG A 25 0.992 -8.239 -2.476 1.00 0.00 N ATOM 376 NH2 ARG A 25 0.291 -10.246 -1.560 1.00 0.00 N ATOM 0 H ARG A 25 2.595 -6.104 3.853 1.00 0.00 H new ATOM 0 HA ARG A 25 1.236 -3.701 3.211 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.752 -4.676 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.375 -5.162 1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.485 -7.401 2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.118 -6.910 1.792 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.826 -6.424 -0.519 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.370 -7.057 0.016 1.00 0.00 H new ATOM 0 HE ARG A 25 0.622 -9.109 0.626 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.314 -7.278 -2.362 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.883 -8.633 -3.410 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.076 -10.822 -0.746 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.185 -10.630 -2.499 1.00 0.00 H new ATOM 390 N ASN A 26 -0.668 -6.107 4.377 1.00 0.00 N ATOM 391 CA ASN A 26 -1.960 -6.334 5.016 1.00 0.00 C ATOM 392 C ASN A 26 -2.188 -5.318 6.137 1.00 0.00 C ATOM 393 O ASN A 26 -3.272 -4.751 6.229 1.00 0.00 O ATOM 394 CB ASN A 26 -2.082 -7.774 5.533 1.00 0.00 C ATOM 395 CG ASN A 26 -2.449 -8.751 4.416 1.00 0.00 C ATOM 396 OD1 ASN A 26 -3.580 -9.226 4.355 1.00 0.00 O ATOM 397 ND2 ASN A 26 -1.507 -9.056 3.522 1.00 0.00 N ATOM 0 H ASN A 26 -0.027 -6.897 4.452 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.739 -6.193 4.267 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.138 -8.078 5.986 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.840 -7.816 6.316 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.717 -9.701 2.760 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.577 -8.644 3.600 1.00 0.00 H new ATOM 404 N GLY A 27 -1.168 -5.066 6.966 1.00 0.00 N ATOM 405 CA GLY A 27 -1.210 -4.054 8.012 1.00 0.00 C ATOM 406 C GLY A 27 -1.624 -2.692 7.453 1.00 0.00 C ATOM 407 O GLY A 27 -2.555 -2.068 7.964 1.00 0.00 O ATOM 0 H GLY A 27 -0.282 -5.569 6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.912 -4.359 8.788 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.230 -3.974 8.482 1.00 0.00 H new ATOM 411 N PHE A 28 -0.950 -2.246 6.385 1.00 0.00 N ATOM 412 CA PHE A 28 -1.281 -1.002 5.708 1.00 0.00 C ATOM 413 C PHE A 28 -2.711 -1.027 5.160 1.00 0.00 C ATOM 414 O PHE A 28 -3.437 -0.062 5.362 1.00 0.00 O ATOM 415 CB PHE A 28 -0.250 -0.681 4.616 1.00 0.00 C ATOM 416 CG PHE A 28 1.119 -0.276 5.138 1.00 0.00 C ATOM 417 CD1 PHE A 28 1.248 0.852 5.972 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.268 -1.010 4.786 1.00 0.00 C ATOM 419 CE1 PHE A 28 2.501 1.203 6.501 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.522 -0.662 5.320 1.00 0.00 C ATOM 421 CZ PHE A 28 3.639 0.449 6.173 1.00 0.00 C ATOM 0 H PHE A 28 -0.161 -2.743 5.972 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.239 -0.197 6.441 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.136 -1.555 3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.639 0.124 3.992 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.379 1.450 6.206 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.186 -1.843 4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 28 2.589 2.054 7.161 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.395 -1.249 5.075 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.603 0.722 6.576 1.00 0.00 H new ATOM 431 N ILE A 29 -3.132 -2.114 4.499 1.00 0.00 N ATOM 432 CA ILE A 29 -4.485 -2.257 3.959 1.00 0.00 C ATOM 433 C ILE A 29 -5.537 -2.064 5.057 1.00 0.00 C ATOM 434 O ILE A 29 -6.480 -1.300 4.862 1.00 0.00 O ATOM 435 CB ILE A 29 -4.631 -3.605 3.223 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.858 -3.532 1.895 1.00 0.00 C ATOM 437 CG2 ILE A 29 -6.099 -3.968 2.946 1.00 0.00 C ATOM 438 CD1 ILE A 29 -3.572 -4.907 1.287 1.00 0.00 C ATOM 0 H ILE A 29 -2.536 -2.923 4.324 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.658 -1.471 3.224 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.224 -4.384 3.867 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.430 -2.938 1.182 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.915 -3.011 2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.145 -4.925 2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.640 -4.041 3.889 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.554 -3.196 2.325 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.025 -4.785 0.352 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.975 -5.496 1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.513 -5.421 1.092 1.00 0.00 H new ATOM 450 N GLN A 30 -5.377 -2.731 6.207 1.00 0.00 N ATOM 451 CA GLN A 30 -6.282 -2.575 7.339 1.00 0.00 C ATOM 452 C GLN A 30 -6.320 -1.117 7.804 1.00 0.00 C ATOM 453 O GLN A 30 -7.403 -0.567 7.983 1.00 0.00 O ATOM 454 CB GLN A 30 -5.888 -3.510 8.492 1.00 0.00 C ATOM 455 CG GLN A 30 -6.072 -4.997 8.160 1.00 0.00 C ATOM 456 CD GLN A 30 -7.519 -5.348 7.824 1.00 0.00 C ATOM 457 OE1 GLN A 30 -8.376 -5.374 8.704 1.00 0.00 O ATOM 458 NE2 GLN A 30 -7.798 -5.624 6.548 1.00 0.00 N ATOM 0 H GLN A 30 -4.617 -3.391 6.373 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.284 -2.853 7.012 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.846 -3.330 8.756 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.486 -3.264 9.370 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.433 -5.259 7.317 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.743 -5.598 9.008 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.059 -5.592 5.846 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.750 -5.867 6.275 1.00 0.00 H new ATOM 467 N SER A 31 -5.152 -0.482 7.965 1.00 0.00 N ATOM 468 CA SER A 31 -5.059 0.928 8.332 1.00 0.00 C ATOM 469 C SER A 31 -5.810 1.819 7.332 1.00 0.00 C ATOM 470 O SER A 31 -6.464 2.780 7.728 1.00 0.00 O ATOM 471 CB SER A 31 -3.590 1.351 8.441 1.00 0.00 C ATOM 472 OG SER A 31 -2.882 0.489 9.308 1.00 0.00 O ATOM 0 H SER A 31 -4.247 -0.936 7.843 1.00 0.00 H new ATOM 0 HA SER A 31 -5.534 1.056 9.305 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.129 1.339 7.453 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.528 2.375 8.809 1.00 0.00 H new ATOM 0 HG SER A 31 -2.691 -0.354 8.847 1.00 0.00 H new ATOM 478 N LEU A 32 -5.723 1.483 6.039 1.00 0.00 N ATOM 479 CA LEU A 32 -6.386 2.180 4.945 1.00 0.00 C ATOM 480 C LEU A 32 -7.910 2.071 5.087 1.00 0.00 C ATOM 481 O LEU A 32 -8.613 3.074 4.984 1.00 0.00 O ATOM 482 CB LEU A 32 -5.900 1.593 3.606 1.00 0.00 C ATOM 483 CG LEU A 32 -5.495 2.655 2.578 1.00 0.00 C ATOM 484 CD1 LEU A 32 -4.813 1.975 1.386 1.00 0.00 C ATOM 485 CD2 LEU A 32 -6.707 3.445 2.088 1.00 0.00 C ATOM 0 H LEU A 32 -5.167 0.689 5.721 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.132 3.240 4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.049 0.939 3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.691 0.973 3.183 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.807 3.351 3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.524 2.729 0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.925 1.444 1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.504 1.268 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.386 4.190 1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.420 2.765 1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.182 3.944 2.933 1.00 0.00 H new ATOM 497 N LYS A 33 -8.413 0.854 5.336 1.00 0.00 N ATOM 498 CA LYS A 33 -9.831 0.585 5.554 1.00 0.00 C ATOM 499 C LYS A 33 -10.353 1.349 6.773 1.00 0.00 C ATOM 500 O LYS A 33 -11.435 1.929 6.716 1.00 0.00 O ATOM 501 CB LYS A 33 -10.066 -0.921 5.738 1.00 0.00 C ATOM 502 CG LYS A 33 -9.844 -1.693 4.433 1.00 0.00 C ATOM 503 CD LYS A 33 -9.760 -3.209 4.656 1.00 0.00 C ATOM 504 CE LYS A 33 -10.998 -3.808 5.335 1.00 0.00 C ATOM 505 NZ LYS A 33 -12.227 -3.537 4.572 1.00 0.00 N ATOM 0 H LYS A 33 -7.831 0.018 5.391 1.00 0.00 H new ATOM 0 HA LYS A 33 -10.378 0.926 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -9.393 -1.303 6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -11.083 -1.090 6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.658 -1.475 3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.924 -1.347 3.961 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.612 -3.700 3.694 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.882 -3.429 5.264 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.868 -4.885 5.443 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.096 -3.396 6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -13.036 -3.987 5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.384 -2.510 4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.131 -3.922 3.611 1.00 0.00 H new ATOM 519 N ASP A 34 -9.586 1.343 7.870 1.00 0.00 N ATOM 520 CA ASP A 34 -9.939 2.036 9.102 1.00 0.00 C ATOM 521 C ASP A 34 -10.000 3.547 8.873 1.00 0.00 C ATOM 522 O ASP A 34 -10.938 4.199 9.330 1.00 0.00 O ATOM 523 CB ASP A 34 -8.924 1.706 10.207 1.00 0.00 C ATOM 524 CG ASP A 34 -8.852 0.217 10.549 1.00 0.00 C ATOM 525 OD1 ASP A 34 -9.901 -0.456 10.442 1.00 0.00 O ATOM 526 OD2 ASP A 34 -7.743 -0.223 10.923 1.00 0.00 O ATOM 0 H ASP A 34 -8.695 0.850 7.922 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.925 1.696 9.418 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.937 2.047 9.895 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -9.184 2.264 11.106 1.00 0.00 H new ATOM 531 N ASP A 35 -8.994 4.095 8.181 1.00 0.00 N ATOM 532 CA ASP A 35 -8.818 5.523 7.970 1.00 0.00 C ATOM 533 C ASP A 35 -8.704 5.821 6.471 1.00 0.00 C ATOM 534 O ASP A 35 -7.600 6.058 5.983 1.00 0.00 O ATOM 535 CB ASP A 35 -7.572 5.998 8.729 1.00 0.00 C ATOM 536 CG ASP A 35 -7.713 5.813 10.236 1.00 0.00 C ATOM 537 OD1 ASP A 35 -7.350 4.717 10.717 1.00 0.00 O ATOM 538 OD2 ASP A 35 -8.178 6.778 10.882 1.00 0.00 O ATOM 0 H ASP A 35 -8.263 3.535 7.743 1.00 0.00 H new ATOM 0 HA ASP A 35 -9.684 6.064 8.353 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.701 5.446 8.376 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.393 7.050 8.509 1.00 0.00 H new ATOM 543 N PRO A 36 -9.827 5.856 5.730 1.00 0.00 N ATOM 544 CA PRO A 36 -9.843 6.293 4.340 1.00 0.00 C ATOM 545 C PRO A 36 -9.469 7.778 4.236 1.00 0.00 C ATOM 546 O PRO A 36 -8.930 8.211 3.221 1.00 0.00 O ATOM 547 CB PRO A 36 -11.260 6.016 3.837 1.00 0.00 C ATOM 548 CG PRO A 36 -12.106 6.125 5.103 1.00 0.00 C ATOM 549 CD PRO A 36 -11.180 5.575 6.188 1.00 0.00 C ATOM 0 HA PRO A 36 -9.110 5.762 3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.568 6.740 3.083 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.340 5.029 3.383 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.397 7.156 5.306 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.025 5.544 5.025 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.375 6.052 7.148 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.332 4.505 6.327 1.00 0.00 H new ATOM 557 N SER A 37 -9.713 8.551 5.301 1.00 0.00 N ATOM 558 CA SER A 37 -9.222 9.912 5.446 1.00 0.00 C ATOM 559 C SER A 37 -7.697 9.965 5.286 1.00 0.00 C ATOM 560 O SER A 37 -7.178 10.900 4.679 1.00 0.00 O ATOM 561 CB SER A 37 -9.649 10.444 6.818 1.00 0.00 C ATOM 562 OG SER A 37 -9.272 9.538 7.837 1.00 0.00 O ATOM 0 H SER A 37 -10.268 8.235 6.096 1.00 0.00 H new ATOM 0 HA SER A 37 -9.649 10.539 4.664 1.00 0.00 H new ATOM 0 HB2 SER A 37 -9.189 11.416 6.998 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.728 10.594 6.837 1.00 0.00 H new ATOM 0 HG SER A 37 -9.549 9.891 8.708 1.00 0.00 H new ATOM 568 N GLN A 38 -6.990 8.959 5.819 1.00 0.00 N ATOM 569 CA GLN A 38 -5.537 8.869 5.804 1.00 0.00 C ATOM 570 C GLN A 38 -5.044 7.913 4.709 1.00 0.00 C ATOM 571 O GLN A 38 -4.006 7.277 4.882 1.00 0.00 O ATOM 572 CB GLN A 38 -5.052 8.431 7.195 1.00 0.00 C ATOM 573 CG GLN A 38 -5.459 9.426 8.288 1.00 0.00 C ATOM 574 CD GLN A 38 -4.831 9.052 9.628 1.00 0.00 C ATOM 575 OE1 GLN A 38 -3.664 9.352 9.869 1.00 0.00 O ATOM 576 NE2 GLN A 38 -5.596 8.400 10.506 1.00 0.00 N ATOM 0 H GLN A 38 -7.433 8.167 6.284 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.119 9.848 5.570 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.462 7.449 7.429 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.967 8.329 7.184 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.148 10.431 8.004 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.545 9.444 8.383 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.561 8.169 10.269 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.216 8.133 11.414 1.00 0.00 H new ATOM 585 N SER A 39 -5.746 7.828 3.568 1.00 0.00 N ATOM 586 CA SER A 39 -5.301 7.025 2.432 1.00 0.00 C ATOM 587 C SER A 39 -3.908 7.457 1.973 1.00 0.00 C ATOM 588 O SER A 39 -3.020 6.619 1.838 1.00 0.00 O ATOM 589 CB SER A 39 -6.293 7.122 1.267 1.00 0.00 C ATOM 590 OG SER A 39 -7.500 6.470 1.591 1.00 0.00 O ATOM 0 H SER A 39 -6.630 8.312 3.413 1.00 0.00 H new ATOM 0 HA SER A 39 -5.254 5.986 2.759 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.489 8.169 1.035 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.859 6.673 0.374 1.00 0.00 H new ATOM 0 HG SER A 39 -8.040 7.049 2.169 1.00 0.00 H new ATOM 596 N ALA A 40 -3.720 8.763 1.746 1.00 0.00 N ATOM 597 CA ALA A 40 -2.460 9.340 1.294 1.00 0.00 C ATOM 598 C ALA A 40 -1.314 9.032 2.262 1.00 0.00 C ATOM 599 O ALA A 40 -0.217 8.688 1.828 1.00 0.00 O ATOM 600 CB ALA A 40 -2.629 10.851 1.117 1.00 0.00 C ATOM 0 H ALA A 40 -4.457 9.456 1.876 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.198 8.888 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.688 11.285 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.405 11.046 0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.914 11.299 2.069 1.00 0.00 H new ATOM 606 N ASN A 41 -1.570 9.152 3.570 1.00 0.00 N ATOM 607 CA ASN A 41 -0.585 8.866 4.603 1.00 0.00 C ATOM 608 C ASN A 41 -0.177 7.392 4.563 1.00 0.00 C ATOM 609 O ASN A 41 1.009 7.092 4.479 1.00 0.00 O ATOM 610 CB ASN A 41 -1.146 9.259 5.972 1.00 0.00 C ATOM 611 CG ASN A 41 -0.197 8.873 7.104 1.00 0.00 C ATOM 612 OD1 ASN A 41 0.790 9.561 7.350 1.00 0.00 O ATOM 613 ND2 ASN A 41 -0.490 7.768 7.793 1.00 0.00 N ATOM 0 H ASN A 41 -2.473 9.452 3.937 1.00 0.00 H new ATOM 0 HA ASN A 41 0.313 9.456 4.420 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.324 10.334 5.997 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.110 8.773 6.123 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.116 7.467 8.556 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.320 7.225 7.556 1.00 0.00 H new ATOM 620 N VAL A 42 -1.155 6.480 4.613 1.00 0.00 N ATOM 621 CA VAL A 42 -0.929 5.039 4.573 1.00 0.00 C ATOM 622 C VAL A 42 -0.139 4.643 3.319 1.00 0.00 C ATOM 623 O VAL A 42 0.807 3.864 3.412 1.00 0.00 O ATOM 624 CB VAL A 42 -2.281 4.311 4.678 1.00 0.00 C ATOM 625 CG1 VAL A 42 -2.164 2.817 4.360 1.00 0.00 C ATOM 626 CG2 VAL A 42 -2.850 4.453 6.098 1.00 0.00 C ATOM 0 H VAL A 42 -2.141 6.732 4.684 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.318 4.737 5.424 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.942 4.774 3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.144 2.348 4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.791 2.689 3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.474 2.349 5.062 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.807 3.934 6.160 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.153 4.017 6.814 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.994 5.509 6.328 1.00 0.00 H new ATOM 636 N LEU A 43 -0.514 5.196 2.159 1.00 0.00 N ATOM 637 CA LEU A 43 0.183 5.016 0.890 1.00 0.00 C ATOM 638 C LEU A 43 1.651 5.431 1.048 1.00 0.00 C ATOM 639 O LEU A 43 2.548 4.645 0.753 1.00 0.00 O ATOM 640 CB LEU A 43 -0.554 5.830 -0.189 1.00 0.00 C ATOM 641 CG LEU A 43 -0.210 5.518 -1.655 1.00 0.00 C ATOM 642 CD1 LEU A 43 -1.113 6.390 -2.539 1.00 0.00 C ATOM 643 CD2 LEU A 43 1.252 5.802 -2.019 1.00 0.00 C ATOM 0 H LEU A 43 -1.334 5.797 2.081 1.00 0.00 H new ATOM 0 HA LEU A 43 0.182 3.970 0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.625 5.681 -0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.354 6.887 -0.012 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.368 4.451 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.894 6.193 -3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.158 6.155 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.929 7.442 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.420 5.558 -3.068 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.470 6.857 -1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.907 5.193 -1.396 1.00 0.00 H new ATOM 655 N GLY A 44 1.892 6.653 1.538 1.00 0.00 N ATOM 656 CA GLY A 44 3.223 7.202 1.756 1.00 0.00 C ATOM 657 C GLY A 44 4.085 6.304 2.646 1.00 0.00 C ATOM 658 O GLY A 44 5.221 5.996 2.294 1.00 0.00 O ATOM 0 H GLY A 44 1.145 7.297 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.718 7.340 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.136 8.187 2.214 1.00 0.00 H new ATOM 662 N GLU A 45 3.541 5.882 3.793 1.00 0.00 N ATOM 663 CA GLU A 45 4.210 5.004 4.745 1.00 0.00 C ATOM 664 C GLU A 45 4.570 3.666 4.093 1.00 0.00 C ATOM 665 O GLU A 45 5.690 3.188 4.254 1.00 0.00 O ATOM 666 CB GLU A 45 3.306 4.778 5.962 1.00 0.00 C ATOM 667 CG GLU A 45 3.147 6.050 6.808 1.00 0.00 C ATOM 668 CD GLU A 45 2.115 5.891 7.925 1.00 0.00 C ATOM 669 OE1 GLU A 45 1.286 4.959 7.831 1.00 0.00 O ATOM 670 OE2 GLU A 45 2.162 6.723 8.856 1.00 0.00 O ATOM 0 H GLU A 45 2.602 6.151 4.087 1.00 0.00 H new ATOM 0 HA GLU A 45 5.135 5.480 5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.325 4.441 5.627 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.722 3.982 6.580 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.110 6.314 7.244 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.852 6.877 6.162 1.00 0.00 H new ATOM 677 N ALA A 46 3.626 3.070 3.355 1.00 0.00 N ATOM 678 CA ALA A 46 3.835 1.817 2.647 1.00 0.00 C ATOM 679 C ALA A 46 4.956 1.945 1.616 1.00 0.00 C ATOM 680 O ALA A 46 5.831 1.084 1.552 1.00 0.00 O ATOM 681 CB ALA A 46 2.525 1.367 1.997 1.00 0.00 C ATOM 0 H ALA A 46 2.689 3.454 3.236 1.00 0.00 H new ATOM 0 HA ALA A 46 4.146 1.056 3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.685 0.428 1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.767 1.224 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.188 2.128 1.293 1.00 0.00 H new ATOM 687 N GLN A 47 4.943 3.027 0.828 1.00 0.00 N ATOM 688 CA GLN A 47 5.970 3.310 -0.163 1.00 0.00 C ATOM 689 C GLN A 47 7.335 3.494 0.504 1.00 0.00 C ATOM 690 O GLN A 47 8.338 3.009 -0.014 1.00 0.00 O ATOM 691 CB GLN A 47 5.571 4.546 -0.984 1.00 0.00 C ATOM 692 CG GLN A 47 6.584 4.903 -2.082 1.00 0.00 C ATOM 693 CD GLN A 47 6.765 3.784 -3.108 1.00 0.00 C ATOM 694 OE1 GLN A 47 6.076 3.756 -4.125 1.00 0.00 O ATOM 695 NE2 GLN A 47 7.697 2.863 -2.854 1.00 0.00 N ATOM 0 H GLN A 47 4.208 3.734 0.867 1.00 0.00 H new ATOM 0 HA GLN A 47 6.056 2.461 -0.841 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.598 4.370 -1.442 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.459 5.398 -0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.255 5.808 -2.593 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.547 5.128 -1.623 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.250 2.919 -1.999 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.856 2.103 -3.515 1.00 0.00 H new ATOM 704 N LYS A 48 7.376 4.190 1.646 1.00 0.00 N ATOM 705 CA LYS A 48 8.598 4.418 2.400 1.00 0.00 C ATOM 706 C LYS A 48 9.172 3.093 2.905 1.00 0.00 C ATOM 707 O LYS A 48 10.371 2.852 2.772 1.00 0.00 O ATOM 708 CB LYS A 48 8.313 5.395 3.551 1.00 0.00 C ATOM 709 CG LYS A 48 9.552 5.746 4.388 1.00 0.00 C ATOM 710 CD LYS A 48 10.721 6.338 3.584 1.00 0.00 C ATOM 711 CE LYS A 48 10.340 7.564 2.745 1.00 0.00 C ATOM 712 NZ LYS A 48 9.779 8.647 3.571 1.00 0.00 N ATOM 0 H LYS A 48 6.550 4.612 2.070 1.00 0.00 H new ATOM 0 HA LYS A 48 9.351 4.866 1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.892 6.313 3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.556 4.961 4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.262 6.458 5.161 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.897 4.846 4.897 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.519 6.615 4.273 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.122 5.569 2.924 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.221 7.930 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.613 7.273 1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 9.614 9.486 2.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.879 8.335 3.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.448 8.886 4.331 1.00 0.00 H new ATOM 726 N LEU A 49 8.322 2.231 3.476 1.00 0.00 N ATOM 727 CA LEU A 49 8.745 0.943 4.007 1.00 0.00 C ATOM 728 C LEU A 49 9.221 0.026 2.872 1.00 0.00 C ATOM 729 O LEU A 49 10.237 -0.651 3.013 1.00 0.00 O ATOM 730 CB LEU A 49 7.617 0.316 4.842 1.00 0.00 C ATOM 731 CG LEU A 49 8.158 -0.722 5.842 1.00 0.00 C ATOM 732 CD1 LEU A 49 8.728 -0.038 7.090 1.00 0.00 C ATOM 733 CD2 LEU A 49 7.049 -1.677 6.293 1.00 0.00 C ATOM 0 H LEU A 49 7.324 2.413 3.580 1.00 0.00 H new ATOM 0 HA LEU A 49 9.595 1.087 4.674 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.086 1.099 5.382 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.895 -0.160 4.179 1.00 0.00 H new ATOM 0 HG LEU A 49 8.944 -1.277 5.329 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.103 -0.794 7.780 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.543 0.626 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.944 0.541 7.578 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.457 -2.401 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.253 -1.109 6.775 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.647 -2.202 5.427 1.00 0.00 H new ATOM 745 N ASN A 50 8.517 0.033 1.733 1.00 0.00 N ATOM 746 CA ASN A 50 8.928 -0.675 0.527 1.00 0.00 C ATOM 747 C ASN A 50 10.318 -0.208 0.083 1.00 0.00 C ATOM 748 O ASN A 50 11.205 -1.028 -0.145 1.00 0.00 O ATOM 749 CB ASN A 50 7.886 -0.459 -0.581 1.00 0.00 C ATOM 750 CG ASN A 50 8.286 -1.125 -1.899 1.00 0.00 C ATOM 751 OD1 ASN A 50 7.953 -2.282 -2.149 1.00 0.00 O ATOM 752 ND2 ASN A 50 9.002 -0.393 -2.755 1.00 0.00 N ATOM 0 H ASN A 50 7.637 0.538 1.628 1.00 0.00 H new ATOM 0 HA ASN A 50 8.989 -1.743 0.738 1.00 0.00 H new ATOM 0 HB2 ASN A 50 6.925 -0.856 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 50 7.750 0.610 -0.744 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.290 -0.791 -3.649 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.261 0.564 -2.515 1.00 0.00 H new ATOM 759 N ASP A 51 10.500 1.111 -0.040 1.00 0.00 N ATOM 760 CA ASP A 51 11.742 1.726 -0.484 1.00 0.00 C ATOM 761 C ASP A 51 12.908 1.349 0.434 1.00 0.00 C ATOM 762 O ASP A 51 13.964 0.950 -0.050 1.00 0.00 O ATOM 763 CB ASP A 51 11.559 3.247 -0.562 1.00 0.00 C ATOM 764 CG ASP A 51 12.842 3.944 -1.005 1.00 0.00 C ATOM 765 OD1 ASP A 51 13.123 3.898 -2.222 1.00 0.00 O ATOM 766 OD2 ASP A 51 13.520 4.506 -0.118 1.00 0.00 O ATOM 0 H ASP A 51 9.769 1.790 0.172 1.00 0.00 H new ATOM 0 HA ASP A 51 11.988 1.351 -1.477 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.756 3.482 -1.261 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.255 3.628 0.413 1.00 0.00 H new ATOM 771 N SER A 52 12.717 1.463 1.754 1.00 0.00 N ATOM 772 CA SER A 52 13.741 1.129 2.735 1.00 0.00 C ATOM 773 C SER A 52 14.160 -0.343 2.639 1.00 0.00 C ATOM 774 O SER A 52 15.329 -0.660 2.848 1.00 0.00 O ATOM 775 CB SER A 52 13.262 1.493 4.144 1.00 0.00 C ATOM 776 OG SER A 52 12.196 0.664 4.554 1.00 0.00 O ATOM 0 H SER A 52 11.844 1.791 2.167 1.00 0.00 H new ATOM 0 HA SER A 52 14.630 1.720 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 52 14.090 1.399 4.847 1.00 0.00 H new ATOM 0 HB3 SER A 52 12.943 2.535 4.164 1.00 0.00 H new ATOM 0 HG SER A 52 11.694 0.364 3.768 1.00 0.00 H new ATOM 782 N GLN A 53 13.217 -1.232 2.297 1.00 0.00 N ATOM 783 CA GLN A 53 13.459 -2.661 2.147 1.00 0.00 C ATOM 784 C GLN A 53 13.879 -3.033 0.716 1.00 0.00 C ATOM 785 O GLN A 53 13.928 -4.219 0.393 1.00 0.00 O ATOM 786 CB GLN A 53 12.194 -3.426 2.561 1.00 0.00 C ATOM 787 CG GLN A 53 11.898 -3.272 4.059 1.00 0.00 C ATOM 788 CD GLN A 53 10.604 -3.987 4.435 1.00 0.00 C ATOM 789 OE1 GLN A 53 10.620 -4.963 5.181 1.00 0.00 O ATOM 790 NE2 GLN A 53 9.476 -3.498 3.919 1.00 0.00 N ATOM 0 H GLN A 53 12.249 -0.966 2.115 1.00 0.00 H new ATOM 0 HA GLN A 53 14.290 -2.940 2.795 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.344 -3.062 1.984 1.00 0.00 H new ATOM 0 HB3 GLN A 53 12.314 -4.483 2.321 1.00 0.00 H new ATOM 0 HG2 GLN A 53 12.725 -3.679 4.641 1.00 0.00 H new ATOM 0 HG3 GLN A 53 11.820 -2.215 4.312 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.507 -2.685 3.303 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.582 -3.937 4.140 1.00 0.00 H new ATOM 799 N ALA A 54 14.202 -2.055 -0.143 1.00 0.00 N ATOM 800 CA ALA A 54 14.687 -2.332 -1.488 1.00 0.00 C ATOM 801 C ALA A 54 16.076 -2.981 -1.417 1.00 0.00 C ATOM 802 O ALA A 54 16.944 -2.439 -0.733 1.00 0.00 O ATOM 803 CB ALA A 54 14.735 -1.038 -2.305 1.00 0.00 C ATOM 0 H ALA A 54 14.133 -1.062 0.079 1.00 0.00 H new ATOM 0 HA ALA A 54 14.005 -3.024 -1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 54 15.099 -1.255 -3.309 1.00 0.00 H new ATOM 0 HB2 ALA A 54 13.735 -0.609 -2.366 1.00 0.00 H new ATOM 0 HB3 ALA A 54 15.406 -0.327 -1.822 1.00 0.00 H new ATOM 809 N PRO A 55 16.307 -4.123 -2.094 1.00 0.00 N ATOM 810 CA PRO A 55 17.606 -4.786 -2.157 1.00 0.00 C ATOM 811 C PRO A 55 18.754 -3.831 -2.498 1.00 0.00 C ATOM 812 O PRO A 55 19.768 -3.820 -1.804 1.00 0.00 O ATOM 813 CB PRO A 55 17.455 -5.889 -3.208 1.00 0.00 C ATOM 814 CG PRO A 55 15.980 -6.258 -3.096 1.00 0.00 C ATOM 815 CD PRO A 55 15.315 -4.911 -2.813 1.00 0.00 C ATOM 0 HA PRO A 55 17.875 -5.189 -1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 55 17.709 -5.534 -4.207 1.00 0.00 H new ATOM 0 HB3 PRO A 55 18.103 -6.740 -2.998 1.00 0.00 H new ATOM 0 HG2 PRO A 55 15.605 -6.709 -4.015 1.00 0.00 H new ATOM 0 HG3 PRO A 55 15.802 -6.974 -2.293 1.00 0.00 H new ATOM 0 HD2 PRO A 55 15.020 -4.418 -3.739 1.00 0.00 H new ATOM 0 HD3 PRO A 55 14.411 -5.039 -2.218 1.00 0.00 H new ATOM 823 N LYS A 56 18.577 -3.032 -3.558 1.00 0.00 N ATOM 824 CA LYS A 56 19.452 -1.925 -3.915 1.00 0.00 C ATOM 825 C LYS A 56 18.693 -0.629 -3.632 1.00 0.00 C ATOM 826 O LYS A 56 17.524 -0.549 -4.073 1.00 0.00 O ATOM 827 CB LYS A 56 19.848 -1.993 -5.399 1.00 0.00 C ATOM 828 CG LYS A 56 20.949 -3.017 -5.720 1.00 0.00 C ATOM 829 CD LYS A 56 20.551 -4.497 -5.622 1.00 0.00 C ATOM 830 CE LYS A 56 19.407 -4.860 -6.576 1.00 0.00 C ATOM 831 NZ LYS A 56 19.191 -6.295 -6.562 1.00 0.00 N ATOM 832 OXT LYS A 56 19.293 0.260 -2.991 1.00 0.00 O ATOM 0 H LYS A 56 17.797 -3.147 -4.205 1.00 0.00 H new ATOM 0 HA LYS A 56 20.371 -1.972 -3.330 1.00 0.00 H new ATOM 0 HB2 LYS A 56 18.963 -2.234 -5.987 1.00 0.00 H new ATOM 0 HB3 LYS A 56 20.183 -1.006 -5.718 1.00 0.00 H new ATOM 0 HG2 LYS A 56 21.310 -2.826 -6.731 1.00 0.00 H new ATOM 0 HG3 LYS A 56 21.786 -2.842 -5.044 1.00 0.00 H new ATOM 0 HD2 LYS A 56 21.418 -5.119 -5.846 1.00 0.00 H new ATOM 0 HD3 LYS A 56 20.252 -4.723 -4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 56 18.495 -4.343 -6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 56 19.645 -4.529 -7.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 18.403 -6.534 -7.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 20.054 -6.779 -6.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 18.961 -6.602 -5.595 1.00 0.00 H new TER 845 LYS A 56 END