USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 378 hydrogens (9 hets) 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 NoAdj-H: A 24 ESD HN2 : A 24 ESD N : A 23 SER C :(H bumps) USER MOD NoAdj-H: A 24 ESD H : A 24 ESD N : A 23 SER C :(H bumps) USER MOD Single : A 19 MET CE :methyl 171:sc= -7.36! (180deg=-7.69!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -102:sc= 0.0152 USER MOD Single : A 23 SER OG : rot 30:sc= 0.0103 USER MOD Single : A 26 GLN :FLIP amide:sc=-0.00609 F(o=-0.83,f=-0.0061) USER MOD Single : A 28 TYR OH : rot 15:sc= -0.343 USER MOD Single : A 31 ASN : amide:sc= -11.2! C(o=-11!,f=-15!) USER MOD Single : A 32 HIS :FLIP no HE2:sc= -0.118 F(o=-0.9,f=-0.12) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -33:sc= 0.357 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0126 X(o=-0.013,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 46 THR OG1 : rot 43:sc= 1.11 USER MOD Single : B 51 TYR OH : rot 73:sc= 0.711 USER MOD Single : B 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 6.184 -14.326 0.414 1.00 0.00 N ATOM 2 CA PHE A 5 5.109 -14.504 -0.601 1.00 0.00 C ATOM 3 C PHE A 5 5.637 -14.162 -1.998 1.00 0.00 C ATOM 4 O PHE A 5 6.815 -13.929 -2.185 1.00 0.00 O ATOM 5 CB PHE A 5 4.009 -13.525 -0.189 1.00 0.00 C ATOM 6 CG PHE A 5 3.373 -13.995 1.096 1.00 0.00 C ATOM 7 CD1 PHE A 5 4.032 -13.798 2.316 1.00 0.00 C ATOM 8 CD2 PHE A 5 2.125 -14.627 1.070 1.00 0.00 C ATOM 9 CE1 PHE A 5 3.443 -14.234 3.508 1.00 0.00 C ATOM 10 CE2 PHE A 5 1.535 -15.063 2.263 1.00 0.00 C ATOM 11 CZ PHE A 5 2.194 -14.866 3.482 1.00 0.00 C ATOM 0 HA PHE A 5 4.746 -15.531 -0.642 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.427 -12.527 -0.057 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.257 -13.454 -0.975 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.995 -13.309 2.337 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.616 -14.779 0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.952 -14.083 4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.572 -15.551 2.242 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.739 -15.201 4.402 1.00 0.00 H new ATOM 21 N GLU A 6 4.776 -14.134 -2.977 1.00 0.00 N ATOM 22 CA GLU A 6 5.230 -13.807 -4.360 1.00 0.00 C ATOM 23 C GLU A 6 4.822 -12.378 -4.726 1.00 0.00 C ATOM 24 O GLU A 6 4.095 -11.725 -4.005 1.00 0.00 O ATOM 25 CB GLU A 6 4.515 -14.816 -5.259 1.00 0.00 C ATOM 26 CG GLU A 6 4.961 -16.233 -4.892 1.00 0.00 C ATOM 27 CD GLU A 6 5.900 -16.770 -5.974 1.00 0.00 C ATOM 28 OE1 GLU A 6 6.985 -16.231 -6.110 1.00 0.00 O ATOM 29 OE2 GLU A 6 5.516 -17.711 -6.649 1.00 0.00 O ATOM 0 H GLU A 6 3.778 -14.323 -2.881 1.00 0.00 H new ATOM 0 HA GLU A 6 6.314 -13.864 -4.464 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.435 -14.722 -5.143 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.742 -14.612 -6.305 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.467 -16.228 -3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.093 -16.885 -4.793 1.00 0.00 H new ATOM 36 N ILE A 7 5.285 -11.886 -5.843 1.00 0.00 N ATOM 37 CA ILE A 7 4.923 -10.498 -6.256 1.00 0.00 C ATOM 38 C ILE A 7 5.206 -10.281 -7.760 1.00 0.00 C ATOM 39 O ILE A 7 5.803 -9.294 -8.141 1.00 0.00 O ATOM 40 CB ILE A 7 5.823 -9.618 -5.406 1.00 0.00 C ATOM 41 CG1 ILE A 7 5.504 -8.143 -5.664 1.00 0.00 C ATOM 42 CG2 ILE A 7 7.270 -9.914 -5.776 1.00 0.00 C ATOM 43 CD1 ILE A 7 4.640 -7.606 -4.522 1.00 0.00 C ATOM 0 H ILE A 7 5.898 -12.384 -6.488 1.00 0.00 H new ATOM 0 HA ILE A 7 3.865 -10.280 -6.114 1.00 0.00 H new ATOM 0 HB ILE A 7 5.660 -9.825 -4.348 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.426 -7.567 -5.739 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.981 -8.033 -6.614 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.934 -9.291 -5.176 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.487 -10.965 -5.585 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.427 -9.698 -6.833 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.411 -6.556 -4.702 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.712 -8.176 -4.469 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.180 -7.703 -3.580 1.00 0.00 H new ATOM 55 N PRO A 8 4.756 -11.209 -8.564 1.00 0.00 N ATOM 56 CA PRO A 8 4.947 -11.115 -10.038 1.00 0.00 C ATOM 57 C PRO A 8 4.243 -9.870 -10.598 1.00 0.00 C ATOM 58 O PRO A 8 4.837 -8.815 -10.710 1.00 0.00 O ATOM 59 CB PRO A 8 4.311 -12.408 -10.555 1.00 0.00 C ATOM 60 CG PRO A 8 3.353 -12.802 -9.476 1.00 0.00 C ATOM 61 CD PRO A 8 4.033 -12.422 -8.194 1.00 0.00 C ATOM 0 HA PRO A 8 5.990 -11.014 -10.337 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.799 -12.248 -11.504 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.061 -13.181 -10.724 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.400 -12.284 -9.586 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.140 -13.871 -9.508 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.316 -12.238 -7.394 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.706 -13.205 -7.845 1.00 0.00 H new ATOM 69 N ASP A 9 2.989 -9.975 -10.952 1.00 0.00 N ATOM 70 CA ASP A 9 2.270 -8.788 -11.502 1.00 0.00 C ATOM 71 C ASP A 9 0.866 -8.694 -10.902 1.00 0.00 C ATOM 72 O ASP A 9 0.393 -7.625 -10.569 1.00 0.00 O ATOM 73 CB ASP A 9 2.195 -9.034 -13.009 1.00 0.00 C ATOM 74 CG ASP A 9 1.517 -10.381 -13.273 1.00 0.00 C ATOM 75 OD1 ASP A 9 2.103 -11.394 -12.931 1.00 0.00 O ATOM 76 OD2 ASP A 9 0.423 -10.374 -13.813 1.00 0.00 O ATOM 0 H ASP A 9 2.433 -10.828 -10.885 1.00 0.00 H new ATOM 0 HA ASP A 9 2.777 -7.852 -11.267 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.636 -8.233 -13.492 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.196 -9.028 -13.440 1.00 0.00 H new ATOM 81 N ASP A 10 0.193 -9.804 -10.762 1.00 0.00 N ATOM 82 CA ASP A 10 -1.182 -9.775 -10.183 1.00 0.00 C ATOM 83 C ASP A 10 -1.121 -9.968 -8.666 1.00 0.00 C ATOM 84 O ASP A 10 -1.771 -10.833 -8.114 1.00 0.00 O ATOM 85 CB ASP A 10 -1.914 -10.944 -10.844 1.00 0.00 C ATOM 86 CG ASP A 10 -2.008 -10.700 -12.351 1.00 0.00 C ATOM 87 OD1 ASP A 10 -2.089 -9.546 -12.741 1.00 0.00 O ATOM 88 OD2 ASP A 10 -2.001 -11.670 -13.091 1.00 0.00 O ATOM 0 H ASP A 10 0.535 -10.729 -11.023 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.686 -8.825 -10.362 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.384 -11.876 -10.648 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.912 -11.049 -10.419 1.00 0.00 H new ATOM 93 N VAL A 11 -0.346 -9.167 -7.987 1.00 0.00 N ATOM 94 CA VAL A 11 -0.244 -9.305 -6.506 1.00 0.00 C ATOM 95 C VAL A 11 -1.642 -9.289 -5.873 1.00 0.00 C ATOM 96 O VAL A 11 -2.521 -8.592 -6.341 1.00 0.00 O ATOM 97 CB VAL A 11 0.564 -8.090 -6.051 1.00 0.00 C ATOM 98 CG1 VAL A 11 0.653 -8.080 -4.523 1.00 0.00 C ATOM 99 CG2 VAL A 11 1.973 -8.163 -6.641 1.00 0.00 C ATOM 0 H VAL A 11 0.221 -8.423 -8.394 1.00 0.00 H new ATOM 0 HA VAL A 11 0.227 -10.243 -6.210 1.00 0.00 H new ATOM 0 HB VAL A 11 0.073 -7.179 -6.394 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.229 -7.214 -4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.350 -8.028 -4.100 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.144 -8.991 -4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.549 -7.296 -6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.464 -9.074 -6.299 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.912 -8.171 -7.729 1.00 0.00 H new ATOM 109 N PRO A 12 -1.807 -10.061 -4.825 1.00 0.00 N ATOM 110 CA PRO A 12 -3.119 -10.125 -4.134 1.00 0.00 C ATOM 111 C PRO A 12 -3.372 -8.836 -3.345 1.00 0.00 C ATOM 112 O PRO A 12 -3.483 -8.851 -2.135 1.00 0.00 O ATOM 113 CB PRO A 12 -2.972 -11.318 -3.193 1.00 0.00 C ATOM 114 CG PRO A 12 -1.501 -11.444 -2.954 1.00 0.00 C ATOM 115 CD PRO A 12 -0.807 -10.934 -4.191 1.00 0.00 C ATOM 0 HA PRO A 12 -3.959 -10.231 -4.820 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.511 -11.153 -2.260 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.378 -12.225 -3.640 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.202 -10.867 -2.079 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.230 -12.482 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.101 -10.385 -3.942 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.515 -11.751 -4.851 1.00 0.00 H new ATOM 123 N LEU A 13 -3.466 -7.724 -4.020 1.00 0.00 N ATOM 124 CA LEU A 13 -3.713 -6.437 -3.307 1.00 0.00 C ATOM 125 C LEU A 13 -4.956 -6.559 -2.421 1.00 0.00 C ATOM 126 O LEU A 13 -5.862 -7.307 -2.732 1.00 0.00 O ATOM 127 CB LEU A 13 -3.930 -5.412 -4.416 1.00 0.00 C ATOM 128 CG LEU A 13 -2.615 -5.210 -5.167 1.00 0.00 C ATOM 129 CD1 LEU A 13 -2.906 -4.837 -6.623 1.00 0.00 C ATOM 130 CD2 LEU A 13 -1.815 -4.092 -4.498 1.00 0.00 C ATOM 0 H LEU A 13 -3.383 -7.650 -5.034 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.889 -6.154 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.706 -5.755 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.272 -4.467 -3.994 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.037 -6.134 -5.143 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.966 -4.693 -7.157 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.474 -5.637 -7.097 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.485 -3.914 -6.653 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.876 -3.946 -5.032 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.392 -3.168 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.605 -4.364 -3.463 1.00 0.00 H new ATOM 142 N PRO A 14 -4.957 -5.832 -1.332 1.00 0.00 N ATOM 143 CA PRO A 14 -6.106 -5.887 -0.387 1.00 0.00 C ATOM 144 C PRO A 14 -7.373 -5.269 -0.983 1.00 0.00 C ATOM 145 O PRO A 14 -7.350 -4.182 -1.506 1.00 0.00 O ATOM 146 CB PRO A 14 -5.622 -5.084 0.814 1.00 0.00 C ATOM 147 CG PRO A 14 -4.571 -4.168 0.268 1.00 0.00 C ATOM 148 CD PRO A 14 -3.906 -4.900 -0.868 1.00 0.00 C ATOM 0 HA PRO A 14 -6.383 -6.911 -0.137 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.438 -4.522 1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.215 -5.736 1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.014 -3.235 -0.080 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.845 -3.909 1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.595 -4.218 -1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.014 -5.432 -0.537 1.00 0.00 H new ATOM 156 N ALA A 15 -8.481 -5.970 -0.872 1.00 0.00 N ATOM 157 CA ALA A 15 -9.805 -5.466 -1.391 1.00 0.00 C ATOM 158 C ALA A 15 -9.654 -4.594 -2.645 1.00 0.00 C ATOM 159 O ALA A 15 -8.723 -4.737 -3.412 1.00 0.00 O ATOM 160 CB ALA A 15 -10.372 -4.639 -0.237 1.00 0.00 C ATOM 0 H ALA A 15 -8.527 -6.890 -0.435 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.450 -6.292 -1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.340 -4.229 -0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.493 -5.274 0.641 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.688 -3.823 -0.003 1.00 0.00 H new ATOM 166 N GLY A 16 -10.566 -3.680 -2.844 1.00 0.00 N ATOM 167 CA GLY A 16 -10.487 -2.775 -4.024 1.00 0.00 C ATOM 168 C GLY A 16 -9.550 -1.617 -3.684 1.00 0.00 C ATOM 169 O GLY A 16 -9.917 -0.461 -3.753 1.00 0.00 O ATOM 0 H GLY A 16 -11.368 -3.522 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.118 -3.318 -4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.477 -2.398 -4.280 1.00 0.00 H new ATOM 173 N TRP A 17 -8.347 -1.927 -3.296 1.00 0.00 N ATOM 174 CA TRP A 17 -7.376 -0.865 -2.920 1.00 0.00 C ATOM 175 C TRP A 17 -6.722 -0.244 -4.156 1.00 0.00 C ATOM 176 O TRP A 17 -6.643 -0.850 -5.206 1.00 0.00 O ATOM 177 CB TRP A 17 -6.310 -1.591 -2.109 1.00 0.00 C ATOM 178 CG TRP A 17 -6.616 -1.516 -0.648 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.710 -2.023 -0.031 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.810 -0.912 0.391 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.624 -1.748 1.325 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.463 -1.064 1.632 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.580 -0.249 0.363 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -5.906 -0.569 2.813 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -4.010 0.249 1.537 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.671 0.090 2.766 1.00 0.00 C ATOM 0 H TRP A 17 -7.991 -2.880 -3.223 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.865 -0.057 -2.376 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.256 -2.634 -2.421 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -5.333 -1.149 -2.304 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.516 -2.554 -0.515 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.330 -2.017 2.011 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.064 -0.120 -0.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.422 -0.693 3.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.058 0.758 1.500 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.228 0.475 3.673 1.00 0.00 H new ATOM 197 N GLU A 18 -6.211 0.945 -4.012 1.00 0.00 N ATOM 198 CA GLU A 18 -5.506 1.605 -5.143 1.00 0.00 C ATOM 199 C GLU A 18 -4.044 1.776 -4.752 1.00 0.00 C ATOM 200 O GLU A 18 -3.744 2.119 -3.626 1.00 0.00 O ATOM 201 CB GLU A 18 -6.166 2.976 -5.307 1.00 0.00 C ATOM 202 CG GLU A 18 -6.099 3.400 -6.776 1.00 0.00 C ATOM 203 CD GLU A 18 -7.339 2.888 -7.512 1.00 0.00 C ATOM 204 OE1 GLU A 18 -7.675 1.728 -7.332 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.933 3.662 -8.245 1.00 0.00 O ATOM 0 H GLU A 18 -6.252 1.492 -3.152 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.562 1.031 -6.068 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.204 2.934 -4.976 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.661 3.712 -4.681 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.042 4.486 -6.850 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.197 3.001 -7.240 1.00 0.00 H new ATOM 212 N MET A 19 -3.128 1.541 -5.644 1.00 0.00 N ATOM 213 CA MET A 19 -1.705 1.706 -5.260 1.00 0.00 C ATOM 214 C MET A 19 -1.008 2.700 -6.181 1.00 0.00 C ATOM 215 O MET A 19 -1.061 2.596 -7.390 1.00 0.00 O ATOM 216 CB MET A 19 -1.079 0.325 -5.340 1.00 0.00 C ATOM 217 CG MET A 19 -1.186 -0.237 -6.757 1.00 0.00 C ATOM 218 SD MET A 19 -1.882 -1.909 -6.705 1.00 0.00 S ATOM 219 CE MET A 19 -3.382 -1.527 -5.766 1.00 0.00 C ATOM 0 H MET A 19 -3.298 1.247 -6.606 1.00 0.00 H new ATOM 0 HA MET A 19 -1.606 2.111 -4.253 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.032 0.378 -5.043 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.576 -0.346 -4.639 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.816 0.410 -7.368 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.202 -0.258 -7.225 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.038 -2.397 -5.759 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.114 -1.266 -4.742 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.898 -0.687 -6.231 1.00 0.00 H new ATOM 229 N ALA A 20 -0.371 3.673 -5.601 1.00 0.00 N ATOM 230 CA ALA A 20 0.323 4.708 -6.410 1.00 0.00 C ATOM 231 C ALA A 20 1.803 4.776 -6.027 1.00 0.00 C ATOM 232 O ALA A 20 2.298 3.959 -5.276 1.00 0.00 O ATOM 233 CB ALA A 20 -0.396 6.004 -6.041 1.00 0.00 C ATOM 0 H ALA A 20 -0.300 3.797 -4.591 1.00 0.00 H new ATOM 0 HA ALA A 20 0.293 4.505 -7.481 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.047 6.835 -6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.452 5.920 -6.298 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.296 6.183 -4.970 1.00 0.00 H new ATOM 239 N LYS A 21 2.514 5.746 -6.534 1.00 0.00 N ATOM 240 CA LYS A 21 3.962 5.863 -6.194 1.00 0.00 C ATOM 241 C LYS A 21 4.243 7.217 -5.538 1.00 0.00 C ATOM 242 O LYS A 21 3.662 8.223 -5.891 1.00 0.00 O ATOM 243 CB LYS A 21 4.693 5.753 -7.532 1.00 0.00 C ATOM 244 CG LYS A 21 5.503 4.455 -7.565 1.00 0.00 C ATOM 245 CD LYS A 21 5.540 3.913 -8.995 1.00 0.00 C ATOM 246 CE LYS A 21 6.993 3.704 -9.424 1.00 0.00 C ATOM 247 NZ LYS A 21 6.923 2.747 -10.562 1.00 0.00 N ATOM 0 H LYS A 21 2.157 6.461 -7.167 1.00 0.00 H new ATOM 0 HA LYS A 21 4.284 5.096 -5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.976 5.768 -8.353 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.353 6.610 -7.670 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.516 4.637 -7.207 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.057 3.718 -6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.994 2.972 -9.053 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.046 4.610 -9.672 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.455 4.644 -9.726 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.592 3.303 -8.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.883 2.553 -10.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.485 1.859 -10.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.352 3.159 -11.327 1.00 0.00 H new ATOM 261 N THR A 22 5.132 7.248 -4.582 1.00 0.00 N ATOM 262 CA THR A 22 5.450 8.536 -3.901 1.00 0.00 C ATOM 263 C THR A 22 6.284 9.430 -4.822 1.00 0.00 C ATOM 264 O THR A 22 7.154 8.965 -5.534 1.00 0.00 O ATOM 265 CB THR A 22 6.256 8.141 -2.662 1.00 0.00 C ATOM 266 OG1 THR A 22 7.484 7.554 -3.066 1.00 0.00 O ATOM 267 CG2 THR A 22 5.458 7.137 -1.829 1.00 0.00 C ATOM 0 H THR A 22 5.651 6.438 -4.243 1.00 0.00 H new ATOM 0 HA THR A 22 4.553 9.098 -3.641 1.00 0.00 H new ATOM 0 HB THR A 22 6.457 9.028 -2.061 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.423 6.579 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.034 6.857 -0.947 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.516 7.589 -1.519 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.255 6.248 -2.427 1.00 0.00 H new ATOM 275 N SER A 23 6.030 10.709 -4.815 1.00 0.00 N ATOM 276 CA SER A 23 6.809 11.631 -5.690 1.00 0.00 C ATOM 277 C SER A 23 8.262 11.710 -5.214 1.00 0.00 C ATOM 278 O SER A 23 8.539 11.716 -4.032 1.00 0.00 O ATOM 279 CB SER A 23 6.123 12.989 -5.546 1.00 0.00 C ATOM 280 OG SER A 23 6.031 13.328 -4.169 1.00 0.00 O ATOM 0 H SER A 23 5.316 11.157 -4.241 1.00 0.00 H new ATOM 0 HA SER A 23 6.832 11.295 -6.727 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.687 13.752 -6.083 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.128 12.955 -5.991 1.00 0.00 H new ATOM 0 HG SER A 23 6.784 12.932 -3.683 1.00 0.00 H new HETATM 286 N ESD A 24 9.192 11.770 -6.127 1.00 0.00 N HETATM 287 CG ESD A 24 10.936 10.485 -5.104 1.00 0.00 C HETATM 288 SB ESD A 24 11.223 9.273 -6.417 1.00 0.00 S HETATM 289 CD ESD A 24 10.625 11.848 -5.726 1.00 0.00 C HETATM 290 CA ESD A 24 10.028 8.009 -5.829 1.00 0.00 C HETATM 291 C ESD A 24 10.545 6.808 -5.118 1.00 0.00 C HETATM 292 O ESD A 24 11.248 6.913 -4.131 1.00 0.00 O HETATM 0 HG2 ESD A 24 10.107 10.164 -4.473 1.00 0.00 H new HETATM 0 HG1 ESD A 24 11.815 10.558 -4.463 1.00 0.00 H new HETATM 0 HD2 ESD A 24 10.792 12.655 -5.013 1.00 0.00 H new HETATM 0 HD1 ESD A 24 11.265 12.045 -6.586 1.00 0.00 H new HETATM 0 HA2 ESD A 24 9.462 7.662 -6.694 1.00 0.00 H new HETATM 0 HA1 ESD A 24 9.322 8.507 -5.165 1.00 0.00 H new ATOM 300 N GLY A 25 10.217 5.637 -5.592 1.00 0.00 N ATOM 301 CA GLY A 25 10.703 4.398 -4.922 1.00 0.00 C ATOM 302 C GLY A 25 9.770 4.045 -3.762 1.00 0.00 C ATOM 303 O GLY A 25 8.894 4.808 -3.404 1.00 0.00 O ATOM 0 H GLY A 25 9.633 5.485 -6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.739 3.576 -5.637 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.718 4.545 -4.554 1.00 0.00 H new ATOM 307 N GLN A 26 9.951 2.896 -3.171 1.00 0.00 N ATOM 308 CA GLN A 26 9.074 2.495 -2.032 1.00 0.00 C ATOM 309 C GLN A 26 7.601 2.600 -2.438 1.00 0.00 C ATOM 310 O GLN A 26 6.887 3.477 -1.994 1.00 0.00 O ATOM 311 CB GLN A 26 9.395 3.489 -0.916 1.00 0.00 C ATOM 312 CG GLN A 26 9.175 2.819 0.442 1.00 0.00 C ATOM 313 CD GLN A 26 10.492 2.212 0.930 1.00 0.00 C ATOM 314 OE1 GLN A 26 11.342 1.740 0.058 1.00 0.00 O flip ATOM 315 NE2 GLN A 26 10.752 2.166 2.115 1.00 0.00 N flip ATOM 0 H GLN A 26 10.668 2.217 -3.427 1.00 0.00 H new ATOM 0 HA GLN A 26 9.245 1.464 -1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.427 3.829 -1.003 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.760 4.371 -1.006 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.809 3.548 1.164 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.414 2.043 0.358 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.089 2.534 2.797 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.633 1.759 2.428 1.00 0.00 H new ATOM 324 N ARG A 27 7.142 1.714 -3.278 1.00 0.00 N ATOM 325 CA ARG A 27 5.717 1.764 -3.712 1.00 0.00 C ATOM 326 C ARG A 27 4.794 1.436 -2.535 1.00 0.00 C ATOM 327 O ARG A 27 5.240 1.108 -1.454 1.00 0.00 O ATOM 328 CB ARG A 27 5.596 0.698 -4.801 1.00 0.00 C ATOM 329 CG ARG A 27 5.953 -0.672 -4.218 1.00 0.00 C ATOM 330 CD ARG A 27 6.690 -1.499 -5.273 1.00 0.00 C ATOM 331 NE ARG A 27 6.056 -2.848 -5.212 1.00 0.00 N ATOM 332 CZ ARG A 27 6.332 -3.679 -4.232 1.00 0.00 C ATOM 333 NH1 ARG A 27 7.169 -3.347 -3.280 1.00 0.00 N ATOM 334 NH2 ARG A 27 5.764 -4.852 -4.206 1.00 0.00 N ATOM 0 H ARG A 27 7.692 0.957 -3.683 1.00 0.00 H new ATOM 0 HA ARG A 27 5.431 2.751 -4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.581 0.683 -5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.260 0.935 -5.632 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.578 -0.551 -3.333 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.049 -1.191 -3.900 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.587 -1.058 -6.264 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.757 -1.554 -5.058 1.00 0.00 H new ATOM 0 HE ARG A 27 5.400 -3.129 -5.940 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.618 -2.431 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.372 -4.004 -2.527 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.111 -5.119 -4.943 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.973 -5.503 -3.449 1.00 0.00 H new ATOM 348 N TYR A 28 3.507 1.523 -2.737 1.00 0.00 N ATOM 349 CA TYR A 28 2.555 1.217 -1.633 1.00 0.00 C ATOM 350 C TYR A 28 1.135 1.100 -2.179 1.00 0.00 C ATOM 351 O TYR A 28 0.884 1.357 -3.339 1.00 0.00 O ATOM 352 CB TYR A 28 2.664 2.404 -0.667 1.00 0.00 C ATOM 353 CG TYR A 28 2.233 3.678 -1.367 1.00 0.00 C ATOM 354 CD1 TYR A 28 3.035 4.237 -2.369 1.00 0.00 C ATOM 355 CD2 TYR A 28 1.029 4.304 -1.012 1.00 0.00 C ATOM 356 CE1 TYR A 28 2.640 5.415 -3.013 1.00 0.00 C ATOM 357 CE2 TYR A 28 0.634 5.481 -1.658 1.00 0.00 C ATOM 358 CZ TYR A 28 1.437 6.035 -2.658 1.00 0.00 C ATOM 359 OH TYR A 28 1.047 7.196 -3.294 1.00 0.00 O ATOM 0 H TYR A 28 3.074 1.793 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 28 2.786 0.272 -1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.039 2.230 0.209 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.690 2.503 -0.312 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.962 3.757 -2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.406 3.877 -0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.263 5.845 -3.783 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.293 5.962 -1.383 1.00 0.00 H new ATOM 0 HH TYR A 28 1.580 7.318 -4.107 1.00 0.00 H new ATOM 369 N PHE A 29 0.206 0.711 -1.354 1.00 0.00 N ATOM 370 CA PHE A 29 -1.191 0.574 -1.836 1.00 0.00 C ATOM 371 C PHE A 29 -2.043 1.748 -1.377 1.00 0.00 C ATOM 372 O PHE A 29 -2.865 1.637 -0.498 1.00 0.00 O ATOM 373 CB PHE A 29 -1.681 -0.759 -1.263 1.00 0.00 C ATOM 374 CG PHE A 29 -0.816 -1.902 -1.779 1.00 0.00 C ATOM 375 CD1 PHE A 29 -0.027 -1.745 -2.936 1.00 0.00 C ATOM 376 CD2 PHE A 29 -0.792 -3.116 -1.089 1.00 0.00 C ATOM 377 CE1 PHE A 29 0.776 -2.789 -3.391 1.00 0.00 C ATOM 378 CE2 PHE A 29 0.013 -4.165 -1.549 1.00 0.00 C ATOM 379 CZ PHE A 29 0.799 -4.001 -2.698 1.00 0.00 C ATOM 0 H PHE A 29 0.354 0.483 -0.371 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.258 0.581 -2.924 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.646 -0.730 -0.174 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.721 -0.924 -1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.045 -0.809 -3.474 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.394 -3.245 -0.202 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.379 -2.661 -4.278 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.028 -5.104 -1.016 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.422 -4.811 -3.047 1.00 0.00 H new ATOM 389 N LEU A 30 -1.832 2.870 -2.000 1.00 0.00 N ATOM 390 CA LEU A 30 -2.602 4.109 -1.690 1.00 0.00 C ATOM 391 C LEU A 30 -4.099 3.797 -1.488 1.00 0.00 C ATOM 392 O LEU A 30 -4.883 3.845 -2.414 1.00 0.00 O ATOM 393 CB LEU A 30 -2.390 4.946 -2.952 1.00 0.00 C ATOM 394 CG LEU A 30 -3.221 6.228 -2.886 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.339 7.363 -2.362 1.00 0.00 C ATOM 396 CD2 LEU A 30 -3.729 6.579 -4.285 1.00 0.00 C ATOM 0 H LEU A 30 -1.135 2.985 -2.736 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.281 4.603 -0.773 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.334 5.194 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.672 4.367 -3.832 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.072 6.084 -2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.922 8.283 -2.311 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.973 7.110 -1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.493 7.506 -3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.321 7.493 -4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.881 6.730 -4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.347 5.765 -4.662 1.00 0.00 H new ATOM 408 N ASN A 31 -4.497 3.469 -0.287 1.00 0.00 N ATOM 409 CA ASN A 31 -5.928 3.137 -0.036 1.00 0.00 C ATOM 410 C ASN A 31 -6.845 4.308 -0.386 1.00 0.00 C ATOM 411 O ASN A 31 -6.580 5.446 -0.056 1.00 0.00 O ATOM 412 CB ASN A 31 -6.009 2.832 1.459 1.00 0.00 C ATOM 413 CG ASN A 31 -7.137 1.830 1.708 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.630 1.210 0.786 1.00 0.00 O ATOM 415 ND2 ASN A 31 -7.573 1.645 2.924 1.00 0.00 N ATOM 0 H ASN A 31 -3.891 3.417 0.532 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.254 2.299 -0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.061 2.425 1.811 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.191 3.749 2.020 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.327 0.981 3.100 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.160 2.165 3.698 1.00 0.00 H new ATOM 422 N HIS A 32 -7.939 4.022 -1.032 1.00 0.00 N ATOM 423 CA HIS A 32 -8.909 5.091 -1.391 1.00 0.00 C ATOM 424 C HIS A 32 -10.306 4.694 -0.903 1.00 0.00 C ATOM 425 O HIS A 32 -11.309 5.192 -1.376 1.00 0.00 O ATOM 426 CB HIS A 32 -8.872 5.173 -2.918 1.00 0.00 C ATOM 427 CG HIS A 32 -9.611 6.402 -3.373 1.00 0.00 C ATOM 428 ND1 HIS A 32 -9.489 7.726 -3.030 1.00 0.00 N flip ATOM 429 CD2 HIS A 32 -10.629 6.347 -4.312 1.00 0.00 C flip ATOM 430 CE1 HIS A 32 -10.414 8.481 -3.741 1.00 0.00 C flip ATOM 431 NE2 HIS A 32 -11.075 7.602 -4.499 1.00 0.00 N flip ATOM 0 H HIS A 32 -8.205 3.083 -1.330 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.664 6.051 -0.936 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.840 5.207 -3.266 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.325 4.282 -3.352 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -8.821 8.099 -2.356 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.997 5.459 -4.804 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.566 9.549 -3.691 1.00 0.00 H new ATOM 439 N ILE A 33 -10.374 3.798 0.049 1.00 0.00 N ATOM 440 CA ILE A 33 -11.699 3.356 0.586 1.00 0.00 C ATOM 441 C ILE A 33 -11.765 3.704 2.069 1.00 0.00 C ATOM 442 O ILE A 33 -12.651 4.401 2.524 1.00 0.00 O ATOM 443 CB ILE A 33 -11.795 1.817 0.425 1.00 0.00 C ATOM 444 CG1 ILE A 33 -10.746 1.260 -0.552 1.00 0.00 C ATOM 445 CG2 ILE A 33 -13.186 1.455 -0.094 1.00 0.00 C ATOM 446 CD1 ILE A 33 -10.754 -0.267 -0.484 1.00 0.00 C ATOM 0 H ILE A 33 -9.565 3.351 0.480 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.514 3.846 0.053 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.608 1.375 1.404 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.965 1.592 -1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.757 1.642 -0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -13.261 0.374 -0.210 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -13.939 1.797 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -13.351 1.936 -1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.012 -0.666 -1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.515 -0.587 0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.741 -0.638 -0.758 1.00 0.00 H new ATOM 458 N ASP A 34 -10.824 3.211 2.822 1.00 0.00 N ATOM 459 CA ASP A 34 -10.806 3.492 4.285 1.00 0.00 C ATOM 460 C ASP A 34 -9.956 4.735 4.581 1.00 0.00 C ATOM 461 O ASP A 34 -10.459 5.744 5.030 1.00 0.00 O ATOM 462 CB ASP A 34 -10.186 2.242 4.915 1.00 0.00 C ATOM 463 CG ASP A 34 -9.970 2.470 6.414 1.00 0.00 C ATOM 464 OD1 ASP A 34 -10.956 2.579 7.124 1.00 0.00 O ATOM 465 OD2 ASP A 34 -8.822 2.531 6.823 1.00 0.00 O ATOM 0 H ASP A 34 -10.062 2.622 2.486 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.800 3.697 4.682 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.838 1.383 4.759 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -9.236 2.013 4.432 1.00 0.00 H new ATOM 470 N GLN A 35 -8.673 4.669 4.342 1.00 0.00 N ATOM 471 CA GLN A 35 -7.808 5.853 4.621 1.00 0.00 C ATOM 472 C GLN A 35 -6.833 6.100 3.453 1.00 0.00 C ATOM 473 O GLN A 35 -7.249 6.480 2.376 1.00 0.00 O ATOM 474 CB GLN A 35 -7.073 5.503 5.917 1.00 0.00 C ATOM 475 CG GLN A 35 -8.033 5.635 7.100 1.00 0.00 C ATOM 476 CD GLN A 35 -7.577 6.781 8.003 1.00 0.00 C ATOM 477 OE1 GLN A 35 -7.411 7.898 7.551 1.00 0.00 O ATOM 478 NE2 GLN A 35 -7.363 6.553 9.271 1.00 0.00 N ATOM 0 H GLN A 35 -8.189 3.853 3.968 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.379 6.776 4.726 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.683 4.487 5.863 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.218 6.166 6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.045 5.822 6.741 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.062 4.703 7.664 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.502 5.617 9.651 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.057 7.311 9.881 1.00 0.00 H new ATOM 487 N THR A 36 -5.545 5.902 3.637 1.00 0.00 N ATOM 488 CA THR A 36 -4.600 6.146 2.512 1.00 0.00 C ATOM 489 C THR A 36 -3.323 5.320 2.682 1.00 0.00 C ATOM 490 O THR A 36 -2.915 5.001 3.780 1.00 0.00 O ATOM 491 CB THR A 36 -4.273 7.637 2.574 1.00 0.00 C ATOM 492 OG1 THR A 36 -4.001 8.005 3.918 1.00 0.00 O ATOM 493 CG2 THR A 36 -5.462 8.445 2.051 1.00 0.00 C ATOM 0 H THR A 36 -5.118 5.586 4.508 1.00 0.00 H new ATOM 0 HA THR A 36 -5.037 5.859 1.555 1.00 0.00 H new ATOM 0 HB THR A 36 -3.398 7.843 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.789 8.961 3.959 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.227 9.508 2.096 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.668 8.162 1.019 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.339 8.241 2.665 1.00 0.00 H new ATOM 501 N THR A 37 -2.700 4.989 1.579 1.00 0.00 N ATOM 502 CA THR A 37 -1.432 4.178 1.586 1.00 0.00 C ATOM 503 C THR A 37 -1.454 3.100 2.678 1.00 0.00 C ATOM 504 O THR A 37 -2.498 2.700 3.150 1.00 0.00 O ATOM 505 CB THR A 37 -0.285 5.173 1.838 1.00 0.00 C ATOM 506 OG1 THR A 37 -0.260 5.525 3.213 1.00 0.00 O ATOM 507 CG2 THR A 37 -0.475 6.437 0.990 1.00 0.00 C ATOM 0 H THR A 37 -3.022 5.252 0.647 1.00 0.00 H new ATOM 0 HA THR A 37 -1.311 3.653 0.639 1.00 0.00 H new ATOM 0 HB THR A 37 0.658 4.702 1.559 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.173 5.523 3.568 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.345 7.130 1.181 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.485 6.168 -0.066 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.420 6.912 1.252 1.00 0.00 H new ATOM 515 N THR A 38 -0.302 2.629 3.076 1.00 0.00 N ATOM 516 CA THR A 38 -0.248 1.576 4.134 1.00 0.00 C ATOM 517 C THR A 38 1.012 1.756 4.987 1.00 0.00 C ATOM 518 O THR A 38 0.946 1.857 6.196 1.00 0.00 O ATOM 519 CB THR A 38 -0.194 0.244 3.381 1.00 0.00 C ATOM 520 OG1 THR A 38 0.451 0.428 2.127 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.613 -0.276 3.155 1.00 0.00 C ATOM 0 H THR A 38 0.604 2.927 2.715 1.00 0.00 H new ATOM 0 HA THR A 38 -1.105 1.626 4.805 1.00 0.00 H new ATOM 0 HB THR A 38 0.367 -0.480 3.972 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.485 -0.426 1.648 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.572 -1.224 2.619 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.104 -0.424 4.117 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.177 0.449 2.568 1.00 0.00 H new ATOM 529 N TRP A 39 2.157 1.794 4.365 1.00 0.00 N ATOM 530 CA TRP A 39 3.423 1.965 5.136 1.00 0.00 C ATOM 531 C TRP A 39 3.525 0.895 6.227 1.00 0.00 C ATOM 532 O TRP A 39 4.185 1.081 7.230 1.00 0.00 O ATOM 533 CB TRP A 39 3.326 3.360 5.757 1.00 0.00 C ATOM 534 CG TRP A 39 4.451 4.209 5.258 1.00 0.00 C ATOM 535 CD1 TRP A 39 5.209 5.023 6.028 1.00 0.00 C ATOM 536 CD2 TRP A 39 4.957 4.343 3.898 1.00 0.00 C ATOM 537 NE1 TRP A 39 6.148 5.647 5.226 1.00 0.00 N ATOM 538 CE2 TRP A 39 6.033 5.262 3.906 1.00 0.00 C ATOM 539 CE3 TRP A 39 4.591 3.760 2.670 1.00 0.00 C ATOM 540 CZ2 TRP A 39 6.721 5.592 2.739 1.00 0.00 C ATOM 541 CZ3 TRP A 39 5.281 4.093 1.493 1.00 0.00 C ATOM 542 CH2 TRP A 39 6.344 5.006 1.528 1.00 0.00 C ATOM 0 H TRP A 39 2.272 1.714 3.355 1.00 0.00 H new ATOM 0 HA TRP A 39 4.307 1.862 4.507 1.00 0.00 H new ATOM 0 HB2 TRP A 39 2.370 3.818 5.501 1.00 0.00 H new ATOM 0 HB3 TRP A 39 3.365 3.289 6.844 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.099 5.163 7.093 1.00 0.00 H new ATOM 0 HE1 TRP A 39 6.842 6.311 5.569 1.00 0.00 H new ATOM 0 HE3 TRP A 39 3.775 3.053 2.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.540 6.296 2.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 4.991 3.643 0.555 1.00 0.00 H new ATOM 0 HH2 TRP A 39 6.871 5.256 0.619 1.00 0.00 H new ATOM 553 N GLN A 40 2.879 -0.222 6.037 1.00 0.00 N ATOM 554 CA GLN A 40 2.941 -1.302 7.064 1.00 0.00 C ATOM 555 C GLN A 40 2.795 -2.676 6.401 1.00 0.00 C ATOM 556 O GLN A 40 2.482 -3.656 7.047 1.00 0.00 O ATOM 557 CB GLN A 40 1.761 -1.030 7.997 1.00 0.00 C ATOM 558 CG GLN A 40 0.455 -1.100 7.203 1.00 0.00 C ATOM 559 CD GLN A 40 -0.725 -1.210 8.173 1.00 0.00 C ATOM 560 OE1 GLN A 40 -1.601 -2.032 7.989 1.00 0.00 O ATOM 561 NE2 GLN A 40 -0.784 -0.411 9.201 1.00 0.00 N ATOM 0 H GLN A 40 2.311 -0.434 5.217 1.00 0.00 H new ATOM 0 HA GLN A 40 3.891 -1.308 7.598 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.747 -1.761 8.805 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.867 -0.048 8.457 1.00 0.00 H new ATOM 0 HG2 GLN A 40 0.347 -0.212 6.581 1.00 0.00 H new ATOM 0 HG3 GLN A 40 0.470 -1.959 6.532 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -0.048 0.278 9.354 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.566 -0.475 9.853 1.00 0.00 H new ATOM 570 N ASP A 41 3.023 -2.758 5.117 1.00 0.00 N ATOM 571 CA ASP A 41 2.896 -4.069 4.418 1.00 0.00 C ATOM 572 C ASP A 41 1.537 -4.712 4.729 1.00 0.00 C ATOM 573 O ASP A 41 1.430 -5.515 5.632 1.00 0.00 O ATOM 574 CB ASP A 41 4.033 -4.925 4.978 1.00 0.00 C ATOM 575 CG ASP A 41 4.648 -5.757 3.850 1.00 0.00 C ATOM 576 OD1 ASP A 41 4.691 -5.266 2.734 1.00 0.00 O ATOM 577 OD2 ASP A 41 5.066 -6.871 4.122 1.00 0.00 O ATOM 0 H ASP A 41 3.292 -1.974 4.523 1.00 0.00 H new ATOM 0 HA ASP A 41 2.955 -3.965 3.335 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.793 -4.288 5.431 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.657 -5.580 5.764 1.00 0.00 H new ATOM 582 N PRO A 42 0.537 -4.335 3.967 1.00 0.00 N ATOM 583 CA PRO A 42 -0.822 -4.890 4.177 1.00 0.00 C ATOM 584 C PRO A 42 -0.879 -6.350 3.717 1.00 0.00 C ATOM 585 O PRO A 42 -1.669 -7.134 4.204 1.00 0.00 O ATOM 586 CB PRO A 42 -1.710 -4.011 3.304 1.00 0.00 C ATOM 587 CG PRO A 42 -0.801 -3.474 2.244 1.00 0.00 C ATOM 588 CD PRO A 42 0.573 -3.372 2.854 1.00 0.00 C ATOM 0 HA PRO A 42 -1.128 -4.888 5.223 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.528 -4.585 2.869 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.160 -3.205 3.884 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.790 -4.133 1.375 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.144 -2.498 1.900 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.350 -3.624 2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.780 -2.361 3.206 1.00 0.00 H new ATOM 596 N ARG A 43 -0.048 -6.720 2.782 1.00 0.00 N ATOM 597 CA ARG A 43 -0.055 -8.127 2.291 1.00 0.00 C ATOM 598 C ARG A 43 1.279 -8.460 1.617 1.00 0.00 C ATOM 599 O ARG A 43 1.877 -9.485 1.876 1.00 0.00 O ATOM 600 CB ARG A 43 -1.198 -8.188 1.277 1.00 0.00 C ATOM 601 CG ARG A 43 -1.755 -9.611 1.219 1.00 0.00 C ATOM 602 CD ARG A 43 -3.271 -9.559 1.020 1.00 0.00 C ATOM 603 NE ARG A 43 -3.829 -9.336 2.386 1.00 0.00 N ATOM 604 CZ ARG A 43 -5.126 -9.262 2.581 1.00 0.00 C ATOM 605 NH1 ARG A 43 -5.966 -9.379 1.583 1.00 0.00 N ATOM 606 NH2 ARG A 43 -5.583 -9.067 3.788 1.00 0.00 N ATOM 0 H ARG A 43 0.636 -6.108 2.336 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.189 -8.845 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.986 -7.489 1.559 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.841 -7.886 0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.289 -10.162 0.402 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.517 -10.144 2.140 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.553 -8.754 0.341 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.645 -10.487 0.587 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.195 -9.240 3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.616 -9.530 0.637 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.970 -9.319 1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.935 -8.973 4.570 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.588 -9.008 3.949 1.00 0.00 H new ATOM 620 N LYS A 44 1.749 -7.601 0.754 1.00 0.00 N ATOM 621 CA LYS A 44 3.044 -7.868 0.064 1.00 0.00 C ATOM 622 C LYS A 44 3.529 -6.609 -0.656 1.00 0.00 C ATOM 623 O LYS A 44 2.749 -5.886 -1.243 1.00 0.00 O ATOM 624 CB LYS A 44 2.735 -8.977 -0.942 1.00 0.00 C ATOM 625 CG LYS A 44 3.874 -9.998 -0.942 1.00 0.00 C ATOM 626 CD LYS A 44 5.182 -9.304 -1.322 1.00 0.00 C ATOM 627 CE LYS A 44 6.140 -10.324 -1.943 1.00 0.00 C ATOM 628 NZ LYS A 44 7.017 -10.756 -0.820 1.00 0.00 N ATOM 0 H LYS A 44 1.293 -6.726 0.497 1.00 0.00 H new ATOM 0 HA LYS A 44 3.831 -8.157 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.795 -9.465 -0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.612 -8.554 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.966 -10.456 0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.657 -10.800 -1.648 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.986 -8.497 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.636 -8.853 -0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.597 -11.168 -2.368 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.722 -9.880 -2.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.703 -11.457 -1.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.525 -9.932 -0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.436 -11.181 -0.069 1.00 0.00 H new HETATM 642 N NH2 A 45 4.800 -6.312 -0.635 1.00 0.00 N TER 645 NH2 A 45 ATOM 646 N GLY B 45 14.379 9.785 7.660 1.00 0.00 N ATOM 647 CA GLY B 45 13.039 10.427 7.758 1.00 0.00 C ATOM 648 C GLY B 45 12.007 9.575 7.016 1.00 0.00 C ATOM 649 O GLY B 45 12.323 8.894 6.060 1.00 0.00 O ATOM 0 HA2 GLY B 45 12.752 10.535 8.804 1.00 0.00 H new ATOM 0 HA3 GLY B 45 13.073 11.429 7.331 1.00 0.00 H new ATOM 653 N THR B 46 10.778 9.606 7.448 1.00 0.00 N ATOM 654 CA THR B 46 9.725 8.797 6.767 1.00 0.00 C ATOM 655 C THR B 46 8.714 9.719 6.075 1.00 0.00 C ATOM 656 O THR B 46 7.826 10.248 6.715 1.00 0.00 O ATOM 657 CB THR B 46 9.050 8.004 7.886 1.00 0.00 C ATOM 658 OG1 THR B 46 8.404 8.901 8.777 1.00 0.00 O ATOM 659 CG2 THR B 46 10.100 7.192 8.647 1.00 0.00 C ATOM 0 H THR B 46 10.455 10.156 8.244 1.00 0.00 H new ATOM 0 HA THR B 46 10.138 8.145 5.997 1.00 0.00 H new ATOM 0 HB THR B 46 8.313 7.325 7.456 1.00 0.00 H new ATOM 0 HG1 THR B 46 7.934 9.591 8.263 1.00 0.00 H new ATOM 0 HG21 THR B 46 9.616 6.628 9.444 1.00 0.00 H new ATOM 0 HG22 THR B 46 10.593 6.502 7.962 1.00 0.00 H new ATOM 0 HG23 THR B 46 10.840 7.867 9.078 1.00 0.00 H new ATOM 667 N PRO B 47 8.878 9.885 4.784 1.00 0.00 N ATOM 668 CA PRO B 47 7.958 10.756 4.010 1.00 0.00 C ATOM 669 C PRO B 47 6.588 10.081 3.846 1.00 0.00 C ATOM 670 O PRO B 47 6.473 9.093 3.148 1.00 0.00 O ATOM 671 CB PRO B 47 8.652 10.901 2.658 1.00 0.00 C ATOM 672 CG PRO B 47 9.516 9.687 2.534 1.00 0.00 C ATOM 673 CD PRO B 47 9.919 9.289 3.930 1.00 0.00 C ATOM 0 HA PRO B 47 7.770 11.714 4.495 1.00 0.00 H new ATOM 0 HB2 PRO B 47 7.927 10.954 1.846 1.00 0.00 H new ATOM 0 HB3 PRO B 47 9.246 11.814 2.615 1.00 0.00 H new ATOM 0 HG2 PRO B 47 8.976 8.878 2.043 1.00 0.00 H new ATOM 0 HG3 PRO B 47 10.394 9.899 1.925 1.00 0.00 H new ATOM 0 HD2 PRO B 47 9.955 8.205 4.042 1.00 0.00 H new ATOM 0 HD3 PRO B 47 10.909 9.668 4.183 1.00 0.00 H new ATOM 681 N PRO B 48 5.587 10.634 4.491 1.00 0.00 N ATOM 682 CA PRO B 48 4.223 10.058 4.399 1.00 0.00 C ATOM 683 C PRO B 48 3.609 10.358 3.022 1.00 0.00 C ATOM 684 O PRO B 48 3.388 11.504 2.688 1.00 0.00 O ATOM 685 CB PRO B 48 3.451 10.781 5.499 1.00 0.00 C ATOM 686 CG PRO B 48 4.178 12.073 5.698 1.00 0.00 C ATOM 687 CD PRO B 48 5.624 11.824 5.357 1.00 0.00 C ATOM 0 HA PRO B 48 4.208 8.974 4.515 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.415 10.952 5.207 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.430 10.194 6.417 1.00 0.00 H new ATOM 0 HG2 PRO B 48 3.760 12.852 5.060 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.079 12.416 6.728 1.00 0.00 H new ATOM 0 HD2 PRO B 48 6.065 12.678 4.843 1.00 0.00 H new ATOM 0 HD3 PRO B 48 6.220 11.648 6.252 1.00 0.00 H new ATOM 695 N PRO B 49 3.353 9.319 2.261 1.00 0.00 N ATOM 696 CA PRO B 49 2.759 9.503 0.911 1.00 0.00 C ATOM 697 C PRO B 49 1.284 9.920 1.026 1.00 0.00 C ATOM 698 O PRO B 49 0.458 9.136 1.447 1.00 0.00 O ATOM 699 CB PRO B 49 2.882 8.121 0.273 1.00 0.00 C ATOM 700 CG PRO B 49 2.938 7.167 1.421 1.00 0.00 C ATOM 701 CD PRO B 49 3.582 7.900 2.569 1.00 0.00 C ATOM 0 HA PRO B 49 3.252 10.282 0.330 1.00 0.00 H new ATOM 0 HB2 PRO B 49 2.032 7.909 -0.375 1.00 0.00 H new ATOM 0 HB3 PRO B 49 3.778 8.049 -0.343 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.938 6.829 1.691 1.00 0.00 H new ATOM 0 HG3 PRO B 49 3.514 6.280 1.158 1.00 0.00 H new ATOM 0 HD2 PRO B 49 3.133 7.621 3.522 1.00 0.00 H new ATOM 0 HD3 PRO B 49 4.646 7.674 2.640 1.00 0.00 H new ATOM 709 N PRO B 50 0.997 11.145 0.651 1.00 0.00 N ATOM 710 CA PRO B 50 -0.398 11.646 0.723 1.00 0.00 C ATOM 711 C PRO B 50 -1.257 10.998 -0.367 1.00 0.00 C ATOM 712 O PRO B 50 -0.855 10.043 -1.001 1.00 0.00 O ATOM 713 CB PRO B 50 -0.256 13.147 0.483 1.00 0.00 C ATOM 714 CG PRO B 50 1.016 13.296 -0.287 1.00 0.00 C ATOM 715 CD PRO B 50 1.921 12.165 0.129 1.00 0.00 C ATOM 0 HA PRO B 50 -0.886 11.416 1.670 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -1.105 13.539 -0.077 1.00 0.00 H new ATOM 0 HB3 PRO B 50 -0.214 13.695 1.424 1.00 0.00 H new ATOM 0 HG2 PRO B 50 0.824 13.261 -1.359 1.00 0.00 H new ATOM 0 HG3 PRO B 50 1.482 14.259 -0.078 1.00 0.00 H new ATOM 0 HD2 PRO B 50 2.500 11.786 -0.713 1.00 0.00 H new ATOM 0 HD3 PRO B 50 2.635 12.483 0.889 1.00 0.00 H new ATOM 723 N TYR B 51 -2.436 11.511 -0.591 1.00 0.00 N ATOM 724 CA TYR B 51 -3.318 10.925 -1.640 1.00 0.00 C ATOM 725 C TYR B 51 -2.671 11.074 -3.020 1.00 0.00 C ATOM 726 O TYR B 51 -1.489 11.337 -3.137 1.00 0.00 O ATOM 727 CB TYR B 51 -4.614 11.733 -1.566 1.00 0.00 C ATOM 728 CG TYR B 51 -5.682 10.907 -0.890 1.00 0.00 C ATOM 729 CD1 TYR B 51 -6.001 9.637 -1.382 1.00 0.00 C ATOM 730 CD2 TYR B 51 -6.355 11.414 0.228 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.992 8.872 -0.755 1.00 0.00 C ATOM 732 CE2 TYR B 51 -7.346 10.649 0.856 1.00 0.00 C ATOM 733 CZ TYR B 51 -7.665 9.377 0.364 1.00 0.00 C ATOM 734 OH TYR B 51 -8.642 8.623 0.981 1.00 0.00 O ATOM 0 H TYR B 51 -2.827 12.311 -0.093 1.00 0.00 H new ATOM 0 HA TYR B 51 -3.492 9.860 -1.484 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -4.448 12.657 -1.012 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -4.937 12.016 -2.568 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -5.483 9.247 -2.245 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -6.110 12.395 0.606 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -7.238 7.891 -1.135 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -7.864 11.040 1.719 1.00 0.00 H new ATOM 0 HH TYR B 51 -8.224 7.891 1.481 1.00 0.00 H new ATOM 744 N THR B 52 -3.433 10.908 -4.065 1.00 0.00 N ATOM 745 CA THR B 52 -2.859 11.041 -5.436 1.00 0.00 C ATOM 746 C THR B 52 -3.594 12.137 -6.212 1.00 0.00 C ATOM 747 O THR B 52 -4.762 12.387 -5.998 1.00 0.00 O ATOM 748 CB THR B 52 -3.082 9.677 -6.093 1.00 0.00 C ATOM 749 OG1 THR B 52 -2.528 9.690 -7.402 1.00 0.00 O ATOM 750 CG2 THR B 52 -4.581 9.385 -6.172 1.00 0.00 C ATOM 0 H THR B 52 -4.428 10.686 -4.031 1.00 0.00 H new ATOM 0 HA THR B 52 -1.805 11.317 -5.418 1.00 0.00 H new ATOM 0 HB THR B 52 -2.596 8.902 -5.500 1.00 0.00 H new ATOM 0 HG1 THR B 52 -2.668 8.817 -7.825 1.00 0.00 H new ATOM 0 HG21 THR B 52 -4.738 8.413 -6.640 1.00 0.00 H new ATOM 0 HG22 THR B 52 -5.003 9.376 -5.167 1.00 0.00 H new ATOM 0 HG23 THR B 52 -5.071 10.157 -6.765 1.00 0.00 H new ATOM 758 N VAL B 53 -2.913 12.794 -7.112 1.00 0.00 N ATOM 759 CA VAL B 53 -3.572 13.874 -7.901 1.00 0.00 C ATOM 760 C VAL B 53 -2.906 14.009 -9.272 1.00 0.00 C ATOM 761 O VAL B 53 -2.896 15.067 -9.869 1.00 0.00 O ATOM 762 CB VAL B 53 -3.368 15.146 -7.079 1.00 0.00 C ATOM 763 CG1 VAL B 53 -4.040 14.985 -5.714 1.00 0.00 C ATOM 764 CG2 VAL B 53 -1.869 15.391 -6.882 1.00 0.00 C ATOM 0 H VAL B 53 -1.931 12.630 -7.335 1.00 0.00 H new ATOM 0 HA VAL B 53 -4.628 13.669 -8.080 1.00 0.00 H new ATOM 0 HB VAL B 53 -3.810 15.992 -7.605 1.00 0.00 H new ATOM 0 HG11 VAL B 53 -3.895 15.892 -5.128 1.00 0.00 H new ATOM 0 HG12 VAL B 53 -5.107 14.809 -5.852 1.00 0.00 H new ATOM 0 HG13 VAL B 53 -3.598 14.139 -5.188 1.00 0.00 H new ATOM 0 HG21 VAL B 53 -1.723 16.298 -6.296 1.00 0.00 H new ATOM 0 HG22 VAL B 53 -1.428 14.544 -6.356 1.00 0.00 H new ATOM 0 HG23 VAL B 53 -1.388 15.505 -7.854 1.00 0.00 H new ATOM 774 N GLY B 54 -2.347 12.942 -9.777 1.00 0.00 N ATOM 775 CA GLY B 54 -1.681 13.009 -11.109 1.00 0.00 C ATOM 776 C GLY B 54 -0.479 12.063 -11.127 1.00 0.00 C ATOM 777 O GLY B 54 0.016 11.786 -12.207 1.00 0.00 O ATOM 778 OXT GLY B 54 -0.075 11.631 -10.060 1.00 0.00 O ATOM 0 H GLY B 54 -2.323 12.028 -9.325 1.00 0.00 H new ATOM 0 HA2 GLY B 54 -2.386 12.734 -11.894 1.00 0.00 H new ATOM 0 HA3 GLY B 54 -1.357 14.029 -11.315 1.00 0.00 H new TER 782 GLY B 54