USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 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 Set 1.1: A 31 TYR OH : rot 30:sc= -0.231 USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= -0.861 F(o=-1.7,f=-1.1) USER MOD Single : A 7 THR OG1 : rot 15:sc= -2.2! USER MOD Single : A 10 THR OG1 : rot -44:sc= 1.02 USER MOD Single : A 13 TYR OH : rot 166:sc= -1.31 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0192 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 72:sc= 1.11 USER MOD Single : A 24 THR OG1 : rot -98:sc= 0.21 USER MOD Single : A 25 THR OG1 : rot -145:sc= 0.151 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc=0.000888 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -34:sc= 0.737 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.0562 X(o=-0.056,f=-0.32) USER MOD Single : A 48 MET CE :methyl -134:sc= -0.0903 (180deg=-0.602) USER MOD Single : A 49 SER OG : rot -149:sc= -0.226 USER MOD Single : A 51 GLN : amide:sc= -0.447 X(o=-0.45,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.432 -4.790 -0.209 1.00 0.00 N ATOM 16 CA PRO A 2 6.047 -5.006 0.174 1.00 0.00 C ATOM 17 C PRO A 2 5.673 -6.486 0.067 1.00 0.00 C ATOM 18 O PRO A 2 4.530 -6.861 0.321 1.00 0.00 O ATOM 19 CB PRO A 2 5.238 -4.120 -0.759 1.00 0.00 C ATOM 20 CG PRO A 2 6.154 -3.798 -1.928 1.00 0.00 C ATOM 21 CD PRO A 2 7.570 -4.182 -1.530 1.00 0.00 C ATOM 0 HA PRO A 2 5.853 -4.747 1.215 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.337 -4.631 -1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.917 -3.210 -0.252 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.845 -4.347 -2.817 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.101 -2.737 -2.174 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.006 -4.881 -2.244 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.223 -3.310 -1.498 1.00 0.00 H new ATOM 29 N GLU A 3 6.659 -7.286 -0.310 1.00 0.00 N ATOM 30 CA GLU A 3 6.448 -8.717 -0.454 1.00 0.00 C ATOM 31 C GLU A 3 5.964 -9.317 0.867 1.00 0.00 C ATOM 32 O GLU A 3 5.157 -10.246 0.872 1.00 0.00 O ATOM 33 CB GLU A 3 7.722 -9.413 -0.939 1.00 0.00 C ATOM 34 CG GLU A 3 8.711 -9.609 0.212 1.00 0.00 C ATOM 35 CD GLU A 3 10.024 -10.211 -0.292 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.010 -11.421 -0.608 1.00 0.00 O ATOM 37 OE2 GLU A 3 11.013 -9.449 -0.348 1.00 0.00 O ATOM 0 H GLU A 3 7.606 -6.971 -0.520 1.00 0.00 H new ATOM 0 HA GLU A 3 5.677 -8.877 -1.207 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.469 -10.380 -1.375 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.187 -8.820 -1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.907 -8.652 0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.273 -10.263 0.966 1.00 0.00 H new ATOM 44 N ASP A 4 6.477 -8.763 1.956 1.00 0.00 N ATOM 45 CA ASP A 4 6.107 -9.232 3.280 1.00 0.00 C ATOM 46 C ASP A 4 4.767 -8.613 3.680 1.00 0.00 C ATOM 47 O ASP A 4 4.113 -9.085 4.609 1.00 0.00 O ATOM 48 CB ASP A 4 7.149 -8.819 4.322 1.00 0.00 C ATOM 49 CG ASP A 4 8.590 -8.771 3.811 1.00 0.00 C ATOM 50 OD1 ASP A 4 8.911 -7.788 3.109 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.339 -9.718 4.135 1.00 0.00 O ATOM 0 H ASP A 4 7.146 -7.993 1.948 1.00 0.00 H new ATOM 0 HA ASP A 4 6.042 -10.320 3.246 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.884 -7.835 4.709 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.099 -9.515 5.159 1.00 0.00 H new ATOM 56 N TRP A 5 4.397 -7.564 2.959 1.00 0.00 N ATOM 57 CA TRP A 5 3.146 -6.875 3.228 1.00 0.00 C ATOM 58 C TRP A 5 2.302 -6.915 1.953 1.00 0.00 C ATOM 59 O TRP A 5 2.475 -7.801 1.117 1.00 0.00 O ATOM 60 CB TRP A 5 3.401 -5.453 3.731 1.00 0.00 C ATOM 61 CG TRP A 5 4.851 -5.188 4.141 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.598 -5.870 5.020 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.705 -4.134 3.648 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.865 -5.334 5.130 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.932 -4.245 4.269 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.448 -3.120 2.709 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.000 -3.375 4.019 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.525 -2.258 2.470 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.767 -2.356 3.086 1.00 0.00 C ATOM 0 H TRP A 5 4.941 -7.175 2.189 1.00 0.00 H new ATOM 0 HA TRP A 5 2.595 -7.372 4.027 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.120 -4.747 2.950 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.752 -5.259 4.585 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.252 -6.731 5.573 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.614 -5.674 5.732 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.495 -3.014 2.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.952 -3.483 4.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.380 -1.460 1.756 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.549 -1.650 2.847 1.00 0.00 H new ATOM 80 N PHE A 6 1.406 -5.945 1.844 1.00 0.00 N ATOM 81 CA PHE A 6 0.534 -5.859 0.685 1.00 0.00 C ATOM 82 C PHE A 6 -0.269 -7.149 0.505 1.00 0.00 C ATOM 83 O PHE A 6 0.304 -8.217 0.295 1.00 0.00 O ATOM 84 CB PHE A 6 1.432 -5.657 -0.537 1.00 0.00 C ATOM 85 CG PHE A 6 0.748 -5.964 -1.871 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.291 -5.196 -2.295 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.178 -7.006 -2.632 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.926 -5.481 -3.532 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.543 -7.292 -3.869 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.496 -6.523 -4.293 1.00 0.00 C ATOM 0 H PHE A 6 1.265 -5.212 2.539 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.172 -5.038 0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.784 -4.625 -0.550 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.312 -6.292 -0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.633 -4.369 -1.690 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.003 -7.616 -2.295 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.751 -4.870 -3.869 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.885 -8.120 -4.473 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.979 -6.740 -5.234 1.00 0.00 H new ATOM 100 N THR A 7 -1.583 -7.008 0.594 1.00 0.00 N ATOM 101 CA THR A 7 -2.470 -8.149 0.444 1.00 0.00 C ATOM 102 C THR A 7 -3.264 -8.040 -0.860 1.00 0.00 C ATOM 103 O THR A 7 -4.276 -7.344 -0.918 1.00 0.00 O ATOM 104 CB THR A 7 -3.356 -8.227 1.689 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.155 -7.049 1.621 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.559 -8.062 2.985 1.00 0.00 C ATOM 0 H THR A 7 -2.055 -6.121 0.768 1.00 0.00 H new ATOM 0 HA THR A 7 -1.907 -9.079 0.369 1.00 0.00 H new ATOM 0 HB THR A 7 -3.879 -9.183 1.703 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.089 -6.661 0.724 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.235 -8.125 3.838 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.811 -8.852 3.055 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.063 -7.091 2.986 1.00 0.00 H new ATOM 114 N PRO A 8 -2.761 -8.756 -1.901 1.00 0.00 N ATOM 115 CA PRO A 8 -3.411 -8.747 -3.200 1.00 0.00 C ATOM 116 C PRO A 8 -4.682 -9.598 -3.183 1.00 0.00 C ATOM 117 O PRO A 8 -5.406 -9.660 -4.176 1.00 0.00 O ATOM 118 CB PRO A 8 -2.362 -9.265 -4.169 1.00 0.00 C ATOM 119 CG PRO A 8 -1.326 -9.981 -3.318 1.00 0.00 C ATOM 120 CD PRO A 8 -1.564 -9.592 -1.868 1.00 0.00 C ATOM 0 HA PRO A 8 -3.749 -7.753 -3.494 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.805 -9.943 -4.898 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.909 -8.447 -4.729 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.410 -11.061 -3.442 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.319 -9.702 -3.628 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.712 -10.471 -1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.712 -9.049 -1.459 1.00 0.00 H new ATOM 128 N ASP A 9 -4.915 -10.234 -2.044 1.00 0.00 N ATOM 129 CA ASP A 9 -6.087 -11.079 -1.885 1.00 0.00 C ATOM 130 C ASP A 9 -7.271 -10.222 -1.434 1.00 0.00 C ATOM 131 O ASP A 9 -8.389 -10.719 -1.308 1.00 0.00 O ATOM 132 CB ASP A 9 -5.850 -12.154 -0.822 1.00 0.00 C ATOM 133 CG ASP A 9 -6.010 -13.594 -1.313 1.00 0.00 C ATOM 134 OD1 ASP A 9 -7.175 -14.037 -1.402 1.00 0.00 O ATOM 135 OD2 ASP A 9 -4.963 -14.220 -1.588 1.00 0.00 O ATOM 0 H ASP A 9 -4.312 -10.181 -1.223 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.291 -11.557 -2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.844 -12.032 -0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.543 -11.988 0.002 1.00 0.00 H new ATOM 140 N THR A 10 -6.986 -8.949 -1.203 1.00 0.00 N ATOM 141 CA THR A 10 -8.013 -8.018 -0.769 1.00 0.00 C ATOM 142 C THR A 10 -7.763 -6.631 -1.365 1.00 0.00 C ATOM 143 O THR A 10 -7.945 -5.619 -0.690 1.00 0.00 O ATOM 144 CB THR A 10 -8.042 -8.025 0.761 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.104 -7.134 1.093 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.802 -7.372 1.373 1.00 0.00 C ATOM 0 H THR A 10 -6.057 -8.540 -1.308 1.00 0.00 H new ATOM 0 HA THR A 10 -8.997 -8.319 -1.129 1.00 0.00 H new ATOM 0 HB THR A 10 -8.124 -9.052 1.117 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.040 -6.328 0.539 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.873 -7.404 2.460 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.911 -7.911 1.052 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.737 -6.335 1.044 1.00 0.00 H new ATOM 154 N CYS A 11 -7.350 -6.629 -2.624 1.00 0.00 N ATOM 155 CA CYS A 11 -7.073 -5.383 -3.318 1.00 0.00 C ATOM 156 C CYS A 11 -7.395 -5.579 -4.802 1.00 0.00 C ATOM 157 O CYS A 11 -7.814 -6.660 -5.212 1.00 0.00 O ATOM 158 CB CYS A 11 -5.630 -4.924 -3.103 1.00 0.00 C ATOM 159 SG CYS A 11 -5.411 -3.111 -2.984 1.00 0.00 S ATOM 0 H CYS A 11 -7.201 -7.470 -3.181 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.701 -4.590 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.250 -5.382 -2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.019 -5.297 -3.925 1.00 0.00 H new ATOM 164 N ALA A 12 -7.185 -4.516 -5.564 1.00 0.00 N ATOM 165 CA ALA A 12 -7.448 -4.557 -6.993 1.00 0.00 C ATOM 166 C ALA A 12 -6.134 -4.795 -7.741 1.00 0.00 C ATOM 167 O ALA A 12 -6.136 -5.319 -8.854 1.00 0.00 O ATOM 168 CB ALA A 12 -8.137 -3.261 -7.423 1.00 0.00 C ATOM 0 H ALA A 12 -6.836 -3.622 -5.220 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.121 -5.379 -7.237 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.334 -3.292 -8.495 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.078 -3.153 -6.884 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.490 -2.413 -7.197 1.00 0.00 H new ATOM 174 N TYR A 13 -5.045 -4.399 -7.100 1.00 0.00 N ATOM 175 CA TYR A 13 -3.727 -4.563 -7.691 1.00 0.00 C ATOM 176 C TYR A 13 -3.173 -5.962 -7.415 1.00 0.00 C ATOM 177 O TYR A 13 -3.356 -6.502 -6.325 1.00 0.00 O ATOM 178 CB TYR A 13 -2.829 -3.527 -7.012 1.00 0.00 C ATOM 179 CG TYR A 13 -3.351 -2.092 -7.107 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.112 -1.705 -8.192 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.062 -1.185 -6.108 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.603 -0.355 -8.281 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.554 0.165 -6.197 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.300 0.514 -7.279 1.00 0.00 C ATOM 185 OH TYR A 13 -4.764 1.790 -7.363 1.00 0.00 O ATOM 0 H TYR A 13 -5.048 -3.965 -6.177 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.772 -4.432 -8.772 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.716 -3.793 -5.961 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.837 -3.572 -7.461 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.339 -2.415 -8.974 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.467 -1.488 -5.259 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.199 -0.039 -9.125 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.335 0.884 -5.422 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.669 2.231 -6.493 1.00 0.00 H new ATOM 195 N GLY A 14 -2.505 -6.508 -8.420 1.00 0.00 N ATOM 196 CA GLY A 14 -1.922 -7.833 -8.299 1.00 0.00 C ATOM 197 C GLY A 14 -0.423 -7.748 -8.006 1.00 0.00 C ATOM 198 O GLY A 14 0.187 -8.728 -7.580 1.00 0.00 O ATOM 0 H GLY A 14 -2.354 -6.057 -9.322 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.421 -8.382 -7.501 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.085 -8.391 -9.221 1.00 0.00 H new ATOM 202 N ASP A 15 0.129 -6.567 -8.246 1.00 0.00 N ATOM 203 CA ASP A 15 1.545 -6.342 -8.013 1.00 0.00 C ATOM 204 C ASP A 15 1.723 -5.529 -6.729 1.00 0.00 C ATOM 205 O ASP A 15 0.926 -4.638 -6.438 1.00 0.00 O ATOM 206 CB ASP A 15 2.174 -5.552 -9.163 1.00 0.00 C ATOM 207 CG ASP A 15 1.616 -5.876 -10.550 1.00 0.00 C ATOM 208 OD1 ASP A 15 1.164 -7.028 -10.725 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.655 -4.965 -11.405 1.00 0.00 O ATOM 0 H ASP A 15 -0.379 -5.756 -8.599 1.00 0.00 H new ATOM 0 HA ASP A 15 2.032 -7.314 -7.934 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.036 -4.488 -8.972 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.248 -5.738 -9.167 1.00 0.00 H new ATOM 214 N SER A 16 2.774 -5.865 -5.995 1.00 0.00 N ATOM 215 CA SER A 16 3.066 -5.177 -4.748 1.00 0.00 C ATOM 216 C SER A 16 3.849 -3.893 -5.031 1.00 0.00 C ATOM 217 O SER A 16 3.619 -2.868 -4.391 1.00 0.00 O ATOM 218 CB SER A 16 3.851 -6.078 -3.793 1.00 0.00 C ATOM 219 OG SER A 16 5.178 -6.318 -4.254 1.00 0.00 O ATOM 0 H SER A 16 3.433 -6.604 -6.239 1.00 0.00 H new ATOM 0 HA SER A 16 2.121 -4.921 -4.268 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.888 -5.616 -2.807 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.329 -7.028 -3.680 1.00 0.00 H new ATOM 0 HG SER A 16 5.647 -6.896 -3.616 1.00 0.00 H new ATOM 225 N ASN A 17 4.759 -3.992 -5.989 1.00 0.00 N ATOM 226 CA ASN A 17 5.577 -2.851 -6.363 1.00 0.00 C ATOM 227 C ASN A 17 4.683 -1.758 -6.952 1.00 0.00 C ATOM 228 O ASN A 17 4.738 -0.607 -6.521 1.00 0.00 O ATOM 229 CB ASN A 17 6.610 -3.239 -7.424 1.00 0.00 C ATOM 230 CG ASN A 17 7.933 -2.506 -7.194 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.633 -2.725 -6.220 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.236 -1.625 -8.144 1.00 0.00 N ATOM 0 H ASN A 17 4.948 -4.844 -6.517 1.00 0.00 H new ATOM 0 HA ASN A 17 6.092 -2.498 -5.469 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.777 -4.316 -7.397 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.225 -3.000 -8.416 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.099 -1.085 -8.082 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.605 -1.490 -8.934 1.00 0.00 H new ATOM 239 N THR A 18 3.880 -2.157 -7.927 1.00 0.00 N ATOM 240 CA THR A 18 2.975 -1.226 -8.579 1.00 0.00 C ATOM 241 C THR A 18 1.886 -0.769 -7.605 1.00 0.00 C ATOM 242 O THR A 18 1.431 0.372 -7.668 1.00 0.00 O ATOM 243 CB THR A 18 2.421 -1.904 -9.834 1.00 0.00 C ATOM 244 OG1 THR A 18 2.266 -0.837 -10.766 1.00 0.00 O ATOM 245 CG2 THR A 18 1.000 -2.434 -9.635 1.00 0.00 C ATOM 0 H THR A 18 3.837 -3.113 -8.281 1.00 0.00 H new ATOM 0 HA THR A 18 3.496 -0.319 -8.885 1.00 0.00 H new ATOM 0 HB THR A 18 3.077 -2.725 -10.122 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.912 -1.188 -11.610 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.655 -2.905 -10.555 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.995 -3.167 -8.828 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.336 -1.608 -9.379 1.00 0.00 H new ATOM 253 N ALA A 19 1.501 -1.684 -6.727 1.00 0.00 N ATOM 254 CA ALA A 19 0.475 -1.390 -5.741 1.00 0.00 C ATOM 255 C ALA A 19 0.944 -0.236 -4.852 1.00 0.00 C ATOM 256 O ALA A 19 0.287 0.801 -4.778 1.00 0.00 O ATOM 257 CB ALA A 19 0.161 -2.654 -4.939 1.00 0.00 C ATOM 0 H ALA A 19 1.881 -2.629 -6.678 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.448 -1.076 -6.229 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.609 -2.434 -4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.196 -3.433 -5.613 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.063 -2.997 -4.433 1.00 0.00 H new ATOM 263 N TRP A 20 2.076 -0.456 -4.200 1.00 0.00 N ATOM 264 CA TRP A 20 2.640 0.552 -3.319 1.00 0.00 C ATOM 265 C TRP A 20 2.802 1.844 -4.122 1.00 0.00 C ATOM 266 O TRP A 20 2.328 2.901 -3.707 1.00 0.00 O ATOM 267 CB TRP A 20 3.951 0.066 -2.697 1.00 0.00 C ATOM 268 CG TRP A 20 4.719 1.150 -1.938 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.241 2.284 -2.424 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.033 1.155 -0.530 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.866 3.017 -1.436 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.735 2.309 -0.247 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.733 0.216 0.473 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.197 2.631 1.035 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.201 0.553 1.748 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.910 1.710 2.049 1.00 0.00 C ATOM 0 H TRP A 20 2.618 -1.318 -4.264 1.00 0.00 H new ATOM 0 HA TRP A 20 1.974 0.746 -2.478 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.735 -0.757 -2.015 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.589 -0.333 -3.485 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.180 2.586 -3.459 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.337 3.914 -1.556 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.185 -0.693 0.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.745 3.541 1.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 4.997 -0.135 2.555 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.238 1.897 3.061 1.00 0.00 H new ATOM 287 N THR A 21 3.474 1.718 -5.257 1.00 0.00 N ATOM 288 CA THR A 21 3.705 2.862 -6.122 1.00 0.00 C ATOM 289 C THR A 21 2.377 3.522 -6.498 1.00 0.00 C ATOM 290 O THR A 21 2.292 4.746 -6.586 1.00 0.00 O ATOM 291 CB THR A 21 4.511 2.385 -7.331 1.00 0.00 C ATOM 292 OG1 THR A 21 5.851 2.764 -7.027 1.00 0.00 O ATOM 293 CG2 THR A 21 4.181 3.172 -8.602 1.00 0.00 C ATOM 0 H THR A 21 3.866 0.840 -5.598 1.00 0.00 H new ATOM 0 HA THR A 21 4.283 3.634 -5.613 1.00 0.00 H new ATOM 0 HB THR A 21 4.319 1.325 -7.499 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.442 2.491 -7.759 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.780 2.794 -9.430 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.123 3.056 -8.837 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.404 4.227 -8.445 1.00 0.00 H new ATOM 301 N THR A 22 1.375 2.683 -6.710 1.00 0.00 N ATOM 302 CA THR A 22 0.055 3.170 -7.075 1.00 0.00 C ATOM 303 C THR A 22 -0.651 3.763 -5.854 1.00 0.00 C ATOM 304 O THR A 22 -1.608 4.523 -5.995 1.00 0.00 O ATOM 305 CB THR A 22 -0.713 2.015 -7.720 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.100 1.860 -8.997 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.162 2.384 -8.045 1.00 0.00 C ATOM 0 H THR A 22 1.450 1.668 -6.636 1.00 0.00 H new ATOM 0 HA THR A 22 0.119 3.982 -7.800 1.00 0.00 H new ATOM 0 HB THR A 22 -0.699 1.153 -7.053 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.790 1.465 -8.887 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.662 1.529 -8.501 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.681 2.661 -7.128 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.177 3.225 -8.738 1.00 0.00 H new ATOM 315 N CYS A 23 -0.152 3.392 -4.684 1.00 0.00 N ATOM 316 CA CYS A 23 -0.723 3.878 -3.440 1.00 0.00 C ATOM 317 C CYS A 23 0.003 5.167 -3.049 1.00 0.00 C ATOM 318 O CYS A 23 -0.607 6.087 -2.506 1.00 0.00 O ATOM 319 CB CYS A 23 -0.649 2.823 -2.334 1.00 0.00 C ATOM 320 SG CYS A 23 -2.241 2.010 -1.941 1.00 0.00 S ATOM 0 H CYS A 23 0.641 2.761 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.783 4.088 -3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.070 2.059 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.264 3.292 -1.429 1.00 0.00 H new ATOM 325 N THR A 24 1.296 5.192 -3.339 1.00 0.00 N ATOM 326 CA THR A 24 2.111 6.352 -3.025 1.00 0.00 C ATOM 327 C THR A 24 2.004 7.397 -4.138 1.00 0.00 C ATOM 328 O THR A 24 3.013 7.804 -4.711 1.00 0.00 O ATOM 329 CB THR A 24 3.542 5.872 -2.778 1.00 0.00 C ATOM 330 OG1 THR A 24 3.730 4.833 -3.736 1.00 0.00 O ATOM 331 CG2 THR A 24 3.699 5.167 -1.429 1.00 0.00 C ATOM 0 H THR A 24 1.799 4.427 -3.788 1.00 0.00 H new ATOM 0 HA THR A 24 1.759 6.849 -2.121 1.00 0.00 H new ATOM 0 HB THR A 24 4.223 6.722 -2.825 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.587 3.963 -3.308 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.733 4.847 -1.304 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.433 5.854 -0.626 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.043 4.297 -1.395 1.00 0.00 H new ATOM 339 N THR A 25 0.772 7.800 -4.411 1.00 0.00 N ATOM 340 CA THR A 25 0.520 8.789 -5.445 1.00 0.00 C ATOM 341 C THR A 25 -0.525 9.802 -4.971 1.00 0.00 C ATOM 342 O THR A 25 -1.302 9.518 -4.060 1.00 0.00 O ATOM 343 CB THR A 25 0.112 8.047 -6.719 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.776 7.031 -6.261 1.00 0.00 O ATOM 345 CG2 THR A 25 1.275 7.272 -7.343 1.00 0.00 C ATOM 0 H THR A 25 -0.063 7.460 -3.934 1.00 0.00 H new ATOM 0 HA THR A 25 1.416 9.371 -5.663 1.00 0.00 H new ATOM 0 HB THR A 25 -0.280 8.760 -7.444 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.665 6.227 -6.811 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.932 6.764 -8.244 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.077 7.964 -7.600 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.646 6.536 -6.630 1.00 0.00 H new ATOM 353 N PRO A 26 -0.509 10.993 -5.627 1.00 0.00 N ATOM 354 CA PRO A 26 -1.445 12.049 -5.282 1.00 0.00 C ATOM 355 C PRO A 26 -2.845 11.736 -5.813 1.00 0.00 C ATOM 356 O PRO A 26 -3.028 11.541 -7.014 1.00 0.00 O ATOM 357 CB PRO A 26 -0.851 13.313 -5.883 1.00 0.00 C ATOM 358 CG PRO A 26 0.146 12.847 -6.931 1.00 0.00 C ATOM 359 CD PRO A 26 0.397 11.364 -6.710 1.00 0.00 C ATOM 0 HA PRO A 26 -1.577 12.159 -4.206 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.627 13.934 -6.331 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.361 13.916 -5.119 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.244 13.023 -7.934 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.077 13.408 -6.848 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.192 10.789 -7.613 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.436 11.174 -6.440 1.00 0.00 H new ATOM 367 N GLY A 27 -3.797 11.698 -4.892 1.00 0.00 N ATOM 368 CA GLY A 27 -5.176 11.412 -5.253 1.00 0.00 C ATOM 369 C GLY A 27 -6.122 11.721 -4.091 1.00 0.00 C ATOM 370 O GLY A 27 -5.902 12.673 -3.344 1.00 0.00 O ATOM 0 H GLY A 27 -3.641 11.860 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.458 12.004 -6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.272 10.364 -5.536 1.00 0.00 H new ATOM 374 N GLN A 28 -7.155 10.899 -3.976 1.00 0.00 N ATOM 375 CA GLN A 28 -8.135 11.073 -2.918 1.00 0.00 C ATOM 376 C GLN A 28 -8.026 9.935 -1.901 1.00 0.00 C ATOM 377 O GLN A 28 -8.085 10.168 -0.695 1.00 0.00 O ATOM 378 CB GLN A 28 -9.551 11.162 -3.491 1.00 0.00 C ATOM 379 CG GLN A 28 -10.000 12.619 -3.620 1.00 0.00 C ATOM 380 CD GLN A 28 -10.071 13.043 -5.088 1.00 0.00 C ATOM 381 OE1 GLN A 28 -9.130 13.575 -5.654 1.00 0.00 O ATOM 382 NE2 GLN A 28 -11.237 12.779 -5.671 1.00 0.00 N ATOM 0 H GLN A 28 -7.334 10.111 -4.598 1.00 0.00 H new ATOM 0 HA GLN A 28 -7.926 12.013 -2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.583 10.680 -4.468 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.243 10.620 -2.846 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.977 12.745 -3.154 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.306 13.266 -3.084 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.983 12.331 -5.139 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.385 13.024 -6.650 1.00 0.00 H new ATOM 391 N THR A 29 -7.869 8.728 -2.425 1.00 0.00 N ATOM 392 CA THR A 29 -7.752 7.553 -1.578 1.00 0.00 C ATOM 393 C THR A 29 -6.322 7.009 -1.617 1.00 0.00 C ATOM 394 O THR A 29 -6.117 5.797 -1.672 1.00 0.00 O ATOM 395 CB THR A 29 -8.802 6.537 -2.031 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.544 6.367 -3.422 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.223 7.102 -1.982 1.00 0.00 C ATOM 0 H THR A 29 -7.820 8.538 -3.426 1.00 0.00 H new ATOM 0 HA THR A 29 -7.945 7.797 -0.533 1.00 0.00 H new ATOM 0 HB THR A 29 -8.742 5.649 -1.402 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.180 5.722 -3.796 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.929 6.340 -2.313 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.462 7.398 -0.961 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.292 7.970 -2.637 1.00 0.00 H new ATOM 405 N CYS A 30 -5.371 7.931 -1.587 1.00 0.00 N ATOM 406 CA CYS A 30 -3.967 7.558 -1.618 1.00 0.00 C ATOM 407 C CYS A 30 -3.630 6.845 -0.307 1.00 0.00 C ATOM 408 O CYS A 30 -3.244 5.677 -0.313 1.00 0.00 O ATOM 409 CB CYS A 30 -3.065 8.771 -1.856 1.00 0.00 C ATOM 410 SG CYS A 30 -1.321 8.541 -1.354 1.00 0.00 S ATOM 0 H CYS A 30 -5.545 8.935 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.786 6.883 -2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.093 9.024 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.475 9.623 -1.314 1.00 0.00 H new ATOM 415 N TYR A 31 -3.788 7.577 0.785 1.00 0.00 N ATOM 416 CA TYR A 31 -3.505 7.029 2.101 1.00 0.00 C ATOM 417 C TYR A 31 -4.592 6.041 2.529 1.00 0.00 C ATOM 418 O TYR A 31 -4.409 5.286 3.482 1.00 0.00 O ATOM 419 CB TYR A 31 -3.508 8.219 3.063 1.00 0.00 C ATOM 420 CG TYR A 31 -3.432 7.826 4.540 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.559 7.364 5.189 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.238 7.933 5.222 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.488 6.993 6.579 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.167 7.563 6.612 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.296 7.111 7.222 1.00 0.00 C ATOM 426 OH TYR A 31 -3.229 6.762 8.534 1.00 0.00 O ATOM 0 H TYR A 31 -4.108 8.545 0.786 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.554 6.496 2.098 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.664 8.867 2.826 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.414 8.803 2.899 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.494 7.281 4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.356 8.294 4.714 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.362 6.629 7.099 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.238 7.643 7.158 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.883 6.055 8.718 1.00 0.00 H new ATOM 436 N THR A 32 -5.699 6.078 1.802 1.00 0.00 N ATOM 437 CA THR A 32 -6.816 5.195 2.094 1.00 0.00 C ATOM 438 C THR A 32 -6.514 3.775 1.610 1.00 0.00 C ATOM 439 O THR A 32 -6.826 2.802 2.295 1.00 0.00 O ATOM 440 CB THR A 32 -8.073 5.797 1.463 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.398 6.892 2.315 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.284 4.869 1.570 1.00 0.00 C ATOM 0 H THR A 32 -5.847 6.705 1.011 1.00 0.00 H new ATOM 0 HA THR A 32 -6.983 5.111 3.168 1.00 0.00 H new ATOM 0 HB THR A 32 -7.880 6.022 0.414 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.201 7.341 1.978 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.149 5.344 1.107 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.069 3.930 1.059 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.498 4.670 2.620 1.00 0.00 H new ATOM 450 N CYS A 33 -5.909 3.702 0.434 1.00 0.00 N ATOM 451 CA CYS A 33 -5.561 2.417 -0.150 1.00 0.00 C ATOM 452 C CYS A 33 -4.348 1.862 0.599 1.00 0.00 C ATOM 453 O CYS A 33 -4.058 0.669 0.521 1.00 0.00 O ATOM 454 CB CYS A 33 -5.300 2.531 -1.653 1.00 0.00 C ATOM 455 SG CYS A 33 -3.719 3.337 -2.099 1.00 0.00 S ATOM 0 H CYS A 33 -5.651 4.511 -0.131 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.399 1.728 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.317 1.531 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.118 3.090 -2.108 1.00 0.00 H new ATOM 460 N CYS A 34 -3.672 2.754 1.309 1.00 0.00 N ATOM 461 CA CYS A 34 -2.497 2.368 2.071 1.00 0.00 C ATOM 462 C CYS A 34 -2.940 1.425 3.192 1.00 0.00 C ATOM 463 O CYS A 34 -2.107 0.801 3.848 1.00 0.00 O ATOM 464 CB CYS A 34 -1.749 3.587 2.614 1.00 0.00 C ATOM 465 SG CYS A 34 -0.789 4.517 1.364 1.00 0.00 S ATOM 0 H CYS A 34 -3.916 3.742 1.372 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.792 1.852 1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.470 4.263 3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.071 3.259 3.402 1.00 0.00 H new ATOM 470 N SER A 35 -4.249 1.351 3.376 1.00 0.00 N ATOM 471 CA SER A 35 -4.813 0.495 4.406 1.00 0.00 C ATOM 472 C SER A 35 -5.631 -0.627 3.764 1.00 0.00 C ATOM 473 O SER A 35 -6.215 -1.454 4.464 1.00 0.00 O ATOM 474 CB SER A 35 -5.682 1.298 5.376 1.00 0.00 C ATOM 475 OG SER A 35 -6.288 0.468 6.363 1.00 0.00 O ATOM 0 H SER A 35 -4.936 1.870 2.829 1.00 0.00 H new ATOM 0 HA SER A 35 -3.992 0.058 4.974 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.072 2.057 5.866 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.457 1.823 4.818 1.00 0.00 H new ATOM 0 HG SER A 35 -6.495 -0.407 5.973 1.00 0.00 H new ATOM 481 N SER A 36 -5.649 -0.620 2.439 1.00 0.00 N ATOM 482 CA SER A 36 -6.386 -1.626 1.695 1.00 0.00 C ATOM 483 C SER A 36 -5.413 -2.556 0.967 1.00 0.00 C ATOM 484 O SER A 36 -5.611 -3.770 0.941 1.00 0.00 O ATOM 485 CB SER A 36 -7.348 -0.979 0.697 1.00 0.00 C ATOM 486 OG SER A 36 -8.701 -1.355 0.939 1.00 0.00 O ATOM 0 H SER A 36 -5.164 0.067 1.862 1.00 0.00 H new ATOM 0 HA SER A 36 -6.977 -2.209 2.402 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.257 0.106 0.757 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.067 -1.267 -0.316 1.00 0.00 H new ATOM 0 HG SER A 36 -9.284 -0.920 0.282 1.00 0.00 H new ATOM 492 N CYS A 37 -4.383 -1.951 0.394 1.00 0.00 N ATOM 493 CA CYS A 37 -3.378 -2.710 -0.332 1.00 0.00 C ATOM 494 C CYS A 37 -2.230 -3.028 0.628 1.00 0.00 C ATOM 495 O CYS A 37 -1.094 -3.224 0.199 1.00 0.00 O ATOM 496 CB CYS A 37 -2.893 -1.961 -1.574 1.00 0.00 C ATOM 497 SG CYS A 37 -3.485 -2.648 -3.164 1.00 0.00 S ATOM 0 H CYS A 37 -4.222 -0.944 0.418 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.813 -3.641 -0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.212 -0.921 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.803 -1.960 -1.578 1.00 0.00 H new ATOM 502 N PHE A 38 -2.566 -3.071 1.909 1.00 0.00 N ATOM 503 CA PHE A 38 -1.577 -3.362 2.933 1.00 0.00 C ATOM 504 C PHE A 38 -2.244 -3.889 4.205 1.00 0.00 C ATOM 505 O PHE A 38 -3.468 -3.873 4.321 1.00 0.00 O ATOM 506 CB PHE A 38 -0.864 -2.047 3.253 1.00 0.00 C ATOM 507 CG PHE A 38 0.042 -1.541 2.129 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.919 -2.389 1.528 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.030 -0.242 1.730 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.760 -1.919 0.485 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.811 0.228 0.687 1.00 0.00 C ATOM 512 CZ PHE A 38 1.688 -0.621 0.086 1.00 0.00 C ATOM 0 H PHE A 38 -3.510 -2.909 2.261 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.884 -4.124 2.575 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.611 -1.285 3.474 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.267 -2.180 4.155 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.976 -3.420 1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.727 0.431 2.207 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.457 -2.592 0.008 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.755 1.259 0.371 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.327 -0.264 -0.708 1.00 0.00 H new ATOM 522 N ASP A 39 -1.409 -4.346 5.127 1.00 0.00 N ATOM 523 CA ASP A 39 -1.902 -4.877 6.386 1.00 0.00 C ATOM 524 C ASP A 39 -1.482 -3.948 7.526 1.00 0.00 C ATOM 525 O ASP A 39 -2.056 -2.874 7.700 1.00 0.00 O ATOM 526 CB ASP A 39 -1.317 -6.263 6.666 1.00 0.00 C ATOM 527 CG ASP A 39 -1.649 -6.839 8.044 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.811 -6.662 8.468 1.00 0.00 O ATOM 529 OD2 ASP A 39 -0.733 -7.443 8.642 1.00 0.00 O ATOM 0 H ASP A 39 -0.394 -4.359 5.027 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.987 -4.950 6.319 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.678 -6.954 5.904 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.233 -6.211 6.562 1.00 0.00 H new ATOM 534 N VAL A 40 -0.484 -4.395 8.274 1.00 0.00 N ATOM 535 CA VAL A 40 0.020 -3.617 9.393 1.00 0.00 C ATOM 536 C VAL A 40 1.205 -2.768 8.926 1.00 0.00 C ATOM 537 O VAL A 40 1.212 -1.552 9.109 1.00 0.00 O ATOM 538 CB VAL A 40 0.371 -4.543 10.559 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.595 -5.400 10.229 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.590 -3.746 11.846 1.00 0.00 C ATOM 0 H VAL A 40 -0.011 -5.286 8.127 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.746 -2.933 9.758 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.473 -5.213 10.720 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.823 -6.049 11.074 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.386 -6.009 9.350 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.449 -4.753 10.028 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.838 -4.429 12.659 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.408 -3.040 11.702 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.320 -3.200 12.095 1.00 0.00 H new ATOM 550 N VAL A 41 2.178 -3.444 8.333 1.00 0.00 N ATOM 551 CA VAL A 41 3.365 -2.767 7.839 1.00 0.00 C ATOM 552 C VAL A 41 3.000 -1.945 6.601 1.00 0.00 C ATOM 553 O VAL A 41 3.072 -0.717 6.624 1.00 0.00 O ATOM 554 CB VAL A 41 4.475 -3.786 7.573 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.732 -3.099 7.035 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.790 -4.595 8.833 1.00 0.00 C ATOM 0 H VAL A 41 2.169 -4.453 8.184 1.00 0.00 H new ATOM 0 HA VAL A 41 3.749 -2.074 8.588 1.00 0.00 H new ATOM 0 HB VAL A 41 4.118 -4.478 6.810 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.506 -3.845 6.854 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.496 -2.588 6.102 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.091 -2.374 7.765 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.582 -5.312 8.617 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.117 -3.922 9.626 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.896 -5.129 9.156 1.00 0.00 H new ATOM 566 N GLY A 42 2.616 -2.654 5.550 1.00 0.00 N ATOM 567 CA GLY A 42 2.239 -2.005 4.306 1.00 0.00 C ATOM 568 C GLY A 42 1.509 -0.688 4.574 1.00 0.00 C ATOM 569 O GLY A 42 1.609 0.253 3.788 1.00 0.00 O ATOM 0 H GLY A 42 2.558 -3.672 5.534 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.129 -1.816 3.706 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.598 -2.668 3.725 1.00 0.00 H new ATOM 573 N GLU A 43 0.791 -0.662 5.687 1.00 0.00 N ATOM 574 CA GLU A 43 0.044 0.524 6.069 1.00 0.00 C ATOM 575 C GLU A 43 0.976 1.555 6.711 1.00 0.00 C ATOM 576 O GLU A 43 1.105 2.673 6.216 1.00 0.00 O ATOM 577 CB GLU A 43 -1.109 0.167 7.009 1.00 0.00 C ATOM 578 CG GLU A 43 -2.285 1.130 6.825 1.00 0.00 C ATOM 579 CD GLU A 43 -2.386 2.103 8.001 1.00 0.00 C ATOM 580 OE1 GLU A 43 -2.280 1.618 9.149 1.00 0.00 O ATOM 581 OE2 GLU A 43 -2.568 3.308 7.727 1.00 0.00 O ATOM 0 H GLU A 43 0.711 -1.444 6.337 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.387 0.963 5.169 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.437 -0.854 6.816 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.764 0.201 8.043 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.161 1.688 5.897 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.212 0.564 6.736 1.00 0.00 H new ATOM 588 N GLN A 44 1.601 1.140 7.803 1.00 0.00 N ATOM 589 CA GLN A 44 2.517 2.013 8.518 1.00 0.00 C ATOM 590 C GLN A 44 3.721 2.354 7.637 1.00 0.00 C ATOM 591 O GLN A 44 4.428 3.327 7.896 1.00 0.00 O ATOM 592 CB GLN A 44 2.963 1.378 9.836 1.00 0.00 C ATOM 593 CG GLN A 44 4.078 0.357 9.602 1.00 0.00 C ATOM 594 CD GLN A 44 5.405 0.851 10.182 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.478 1.352 11.292 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.446 0.682 9.372 1.00 0.00 N ATOM 0 H GLN A 44 1.491 0.211 8.210 1.00 0.00 H new ATOM 0 HA GLN A 44 1.994 2.939 8.758 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.312 2.153 10.518 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.114 0.891 10.315 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.808 -0.594 10.062 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.190 0.174 8.533 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.315 0.255 8.455 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.376 0.979 9.668 1.00 0.00 H new ATOM 605 N ALA A 45 3.917 1.534 6.615 1.00 0.00 N ATOM 606 CA ALA A 45 5.024 1.736 5.696 1.00 0.00 C ATOM 607 C ALA A 45 4.600 2.722 4.604 1.00 0.00 C ATOM 608 O ALA A 45 5.373 3.599 4.221 1.00 0.00 O ATOM 609 CB ALA A 45 5.465 0.388 5.124 1.00 0.00 C ATOM 0 H ALA A 45 3.328 0.729 6.403 1.00 0.00 H new ATOM 0 HA ALA A 45 5.881 2.166 6.215 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.296 0.539 4.434 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.782 -0.266 5.936 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.632 -0.072 4.593 1.00 0.00 H new ATOM 615 N CYS A 46 3.374 2.545 4.135 1.00 0.00 N ATOM 616 CA CYS A 46 2.839 3.408 3.095 1.00 0.00 C ATOM 617 C CYS A 46 2.504 4.763 3.722 1.00 0.00 C ATOM 618 O CYS A 46 2.562 5.792 3.051 1.00 0.00 O ATOM 619 CB CYS A 46 1.624 2.780 2.409 1.00 0.00 C ATOM 620 SG CYS A 46 0.948 3.748 1.011 1.00 0.00 S ATOM 0 H CYS A 46 2.736 1.817 4.456 1.00 0.00 H new ATOM 0 HA CYS A 46 3.585 3.545 2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.900 1.790 2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.837 2.641 3.150 1.00 0.00 H new ATOM 625 N GLN A 47 2.160 4.719 5.000 1.00 0.00 N ATOM 626 CA GLN A 47 1.816 5.931 5.724 1.00 0.00 C ATOM 627 C GLN A 47 2.953 6.950 5.626 1.00 0.00 C ATOM 628 O GLN A 47 2.731 8.099 5.250 1.00 0.00 O ATOM 629 CB GLN A 47 1.482 5.621 7.185 1.00 0.00 C ATOM 630 CG GLN A 47 -0.003 5.292 7.350 1.00 0.00 C ATOM 631 CD GLN A 47 -0.493 5.657 8.753 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.239 6.915 9.104 1.00 0.00 O flip ATOM 633 NE2 GLN A 47 -1.064 4.851 9.469 1.00 0.00 N flip ATOM 0 H GLN A 47 2.112 3.863 5.553 1.00 0.00 H new ATOM 0 HA GLN A 47 0.927 6.364 5.266 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.085 4.781 7.529 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.740 6.476 7.810 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.584 5.835 6.605 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.166 4.230 7.169 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.227 3.900 9.138 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.378 5.128 10.399 1.00 0.00 H new ATOM 642 N MET A 48 4.147 6.490 5.971 1.00 0.00 N ATOM 643 CA MET A 48 5.320 7.347 5.927 1.00 0.00 C ATOM 644 C MET A 48 5.646 7.756 4.489 1.00 0.00 C ATOM 645 O MET A 48 6.150 8.852 4.251 1.00 0.00 O ATOM 646 CB MET A 48 6.515 6.608 6.532 1.00 0.00 C ATOM 647 CG MET A 48 6.750 5.273 5.823 1.00 0.00 C ATOM 648 SD MET A 48 8.364 4.635 6.241 1.00 0.00 S ATOM 649 CE MET A 48 9.389 5.726 5.269 1.00 0.00 C ATOM 0 H MET A 48 4.327 5.535 6.282 1.00 0.00 H new ATOM 0 HA MET A 48 5.111 8.249 6.502 1.00 0.00 H new ATOM 0 HB2 MET A 48 7.408 7.228 6.453 1.00 0.00 H new ATOM 0 HB3 MET A 48 6.340 6.434 7.594 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.981 4.557 6.113 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.671 5.406 4.744 1.00 0.00 H new ATOM 0 HE1 MET A 48 10.142 5.142 4.740 1.00 0.00 H new ATOM 0 HE2 MET A 48 8.770 6.259 4.547 1.00 0.00 H new ATOM 0 HE3 MET A 48 9.881 6.444 5.925 1.00 0.00 H new ATOM 659 N SER A 49 5.345 6.852 3.568 1.00 0.00 N ATOM 660 CA SER A 49 5.600 7.105 2.160 1.00 0.00 C ATOM 661 C SER A 49 4.369 7.741 1.511 1.00 0.00 C ATOM 662 O SER A 49 4.345 7.963 0.302 1.00 0.00 O ATOM 663 CB SER A 49 5.979 5.816 1.429 1.00 0.00 C ATOM 664 OG SER A 49 7.391 5.642 1.351 1.00 0.00 O ATOM 0 H SER A 49 4.927 5.944 3.769 1.00 0.00 H new ATOM 0 HA SER A 49 6.440 7.795 2.083 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.537 4.963 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.560 5.833 0.423 1.00 0.00 H new ATOM 0 HG SER A 49 7.616 5.156 0.530 1.00 0.00 H new ATOM 670 N ALA A 50 3.376 8.016 2.344 1.00 0.00 N ATOM 671 CA ALA A 50 2.145 8.621 1.867 1.00 0.00 C ATOM 672 C ALA A 50 2.451 10.007 1.296 1.00 0.00 C ATOM 673 O ALA A 50 2.284 11.016 1.981 1.00 0.00 O ATOM 674 CB ALA A 50 1.125 8.673 3.007 1.00 0.00 C ATOM 0 H ALA A 50 3.399 7.831 3.347 1.00 0.00 H new ATOM 0 HA ALA A 50 1.709 8.023 1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.201 9.127 2.648 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.920 7.662 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.527 9.267 3.828 1.00 0.00 H new ATOM 680 N GLN A 51 2.894 10.013 0.047 1.00 0.00 N ATOM 681 CA GLN A 51 3.226 11.259 -0.623 1.00 0.00 C ATOM 682 C GLN A 51 2.018 11.777 -1.407 1.00 0.00 C ATOM 683 O GLN A 51 2.041 11.814 -2.636 1.00 0.00 O ATOM 684 CB GLN A 51 4.439 11.082 -1.539 1.00 0.00 C ATOM 685 CG GLN A 51 5.297 12.349 -1.561 1.00 0.00 C ATOM 686 CD GLN A 51 4.547 13.508 -2.220 1.00 0.00 C ATOM 687 OE1 GLN A 51 3.847 14.273 -1.578 1.00 0.00 O ATOM 688 NE2 GLN A 51 4.732 13.595 -3.534 1.00 0.00 N ATOM 0 H GLN A 51 3.031 9.175 -0.518 1.00 0.00 H new ATOM 0 HA GLN A 51 3.488 11.998 0.134 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.038 10.238 -1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.105 10.847 -2.550 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.574 12.623 -0.543 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.223 12.156 -2.102 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.332 12.921 -4.010 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.274 14.336 -4.066 1.00 0.00 H new ATOM 697 N CYS A 52 0.993 12.165 -0.663 1.00 0.00 N ATOM 698 CA CYS A 52 -0.222 12.680 -1.273 1.00 0.00 C ATOM 699 C CYS A 52 -0.660 13.923 -0.496 1.00 0.00 C ATOM 700 O CYS A 52 -1.850 14.122 -0.257 1.00 0.00 O ATOM 701 CB CYS A 52 -1.324 11.620 -1.322 1.00 0.00 C ATOM 702 SG CYS A 52 -1.118 10.244 -0.133 1.00 0.00 S ATOM 0 H CYS A 52 0.978 12.133 0.356 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.024 12.952 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.283 12.104 -1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.367 11.207 -2.330 1.00 0.00 H new