USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 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 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 22 THR OG1 : rot 86:sc= 0.243 USER MOD Single : A 7 THR OG1 : rot 14:sc= -0.898! USER MOD Single : A 10 THR OG1 : rot -46:sc= 0.806 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0733 K(o=-0.073,f=-1.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -87:sc= 0.994 USER MOD Single : A 25 THR OG1 : rot -134:sc= -0.0537 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 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -19:sc= 0.973 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 47 GLN : amide:sc= -0.0462 X(o=-0.046,f=-0.26) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -150:sc= -0.271 USER MOD Single : A 51 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.520 -4.929 -0.122 1.00 0.00 N ATOM 16 CA PRO A 2 6.131 -5.126 0.257 1.00 0.00 C ATOM 17 C PRO A 2 5.746 -6.605 0.176 1.00 0.00 C ATOM 18 O PRO A 2 4.603 -6.968 0.451 1.00 0.00 O ATOM 19 CB PRO A 2 5.335 -4.251 -0.697 1.00 0.00 C ATOM 20 CG PRO A 2 6.260 -3.960 -1.867 1.00 0.00 C ATOM 21 CD PRO A 2 7.670 -4.347 -1.453 1.00 0.00 C ATOM 0 HA PRO A 2 5.933 -4.846 1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.431 -4.760 -1.031 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.020 -3.328 -0.210 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.952 -4.525 -2.747 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.217 -2.904 -2.135 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.105 -5.062 -2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.329 -3.479 -1.434 1.00 0.00 H new ATOM 29 N GLU A 3 6.721 -7.418 -0.204 1.00 0.00 N ATOM 30 CA GLU A 3 6.498 -8.848 -0.325 1.00 0.00 C ATOM 31 C GLU A 3 6.014 -9.425 1.007 1.00 0.00 C ATOM 32 O GLU A 3 5.278 -10.410 1.030 1.00 0.00 O ATOM 33 CB GLU A 3 7.764 -9.562 -0.804 1.00 0.00 C ATOM 34 CG GLU A 3 8.835 -9.570 0.288 1.00 0.00 C ATOM 35 CD GLU A 3 10.146 -10.162 -0.234 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.124 -11.358 -0.598 1.00 0.00 O ATOM 37 OE2 GLU A 3 11.140 -9.405 -0.258 1.00 0.00 O ATOM 0 H GLU A 3 7.667 -7.113 -0.432 1.00 0.00 H new ATOM 0 HA GLU A 3 5.722 -9.013 -1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.523 -10.586 -1.089 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.151 -9.066 -1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.006 -8.553 0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.485 -10.150 1.142 1.00 0.00 H new ATOM 44 N ASP A 4 6.448 -8.786 2.084 1.00 0.00 N ATOM 45 CA ASP A 4 6.068 -9.223 3.417 1.00 0.00 C ATOM 46 C ASP A 4 4.731 -8.585 3.796 1.00 0.00 C ATOM 47 O ASP A 4 4.068 -9.033 4.731 1.00 0.00 O ATOM 48 CB ASP A 4 7.108 -8.795 4.454 1.00 0.00 C ATOM 49 CG ASP A 4 7.247 -9.731 5.656 1.00 0.00 C ATOM 50 OD1 ASP A 4 6.781 -10.884 5.533 1.00 0.00 O ATOM 51 OD2 ASP A 4 7.815 -9.272 6.670 1.00 0.00 O ATOM 0 H ASP A 4 7.059 -7.969 2.061 1.00 0.00 H new ATOM 0 HA ASP A 4 5.995 -10.311 3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.077 -8.714 3.962 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.850 -7.800 4.816 1.00 0.00 H new ATOM 56 N TRP A 5 4.374 -7.548 3.052 1.00 0.00 N ATOM 57 CA TRP A 5 3.127 -6.844 3.299 1.00 0.00 C ATOM 58 C TRP A 5 2.305 -6.871 2.009 1.00 0.00 C ATOM 59 O TRP A 5 2.468 -7.768 1.184 1.00 0.00 O ATOM 60 CB TRP A 5 3.390 -5.426 3.811 1.00 0.00 C ATOM 61 CG TRP A 5 4.827 -5.192 4.282 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.506 -5.862 5.223 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.738 -4.185 3.794 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.784 -5.363 5.376 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.930 -4.311 4.479 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.562 -3.201 2.806 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.037 -3.486 4.250 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.678 -2.384 2.589 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.884 -2.498 3.270 1.00 0.00 C ATOM 0 H TRP A 5 4.926 -7.179 2.278 1.00 0.00 H new ATOM 0 HA TRP A 5 2.556 -7.336 4.086 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.158 -4.715 3.018 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.709 -5.216 4.636 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.104 -6.688 5.790 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.491 -5.704 6.027 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.639 -3.084 2.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.959 -3.605 4.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.596 -1.611 1.840 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.700 -1.827 3.044 1.00 0.00 H new ATOM 80 N PHE A 6 1.440 -5.876 1.875 1.00 0.00 N ATOM 81 CA PHE A 6 0.593 -5.774 0.699 1.00 0.00 C ATOM 82 C PHE A 6 -0.244 -7.041 0.515 1.00 0.00 C ATOM 83 O PHE A 6 0.300 -8.123 0.297 1.00 0.00 O ATOM 84 CB PHE A 6 1.519 -5.609 -0.507 1.00 0.00 C ATOM 85 CG PHE A 6 0.839 -5.865 -1.853 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.111 -5.006 -2.309 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.186 -6.952 -2.595 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.742 -5.243 -3.559 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.554 -7.189 -3.844 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.396 -6.330 -4.300 1.00 0.00 C ATOM 0 H PHE A 6 1.308 -5.133 2.562 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.090 -4.931 0.805 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.926 -4.598 -0.504 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.362 -6.292 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.386 -4.143 -1.720 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.942 -7.634 -2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.496 -4.560 -3.921 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.828 -8.052 -4.432 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.876 -6.511 -5.250 1.00 0.00 H new ATOM 100 N THR A 7 -1.554 -6.866 0.611 1.00 0.00 N ATOM 101 CA THR A 7 -2.472 -7.982 0.457 1.00 0.00 C ATOM 102 C THR A 7 -3.255 -7.853 -0.850 1.00 0.00 C ATOM 103 O THR A 7 -4.235 -7.113 -0.921 1.00 0.00 O ATOM 104 CB THR A 7 -3.365 -8.033 1.698 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.104 -6.816 1.644 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.567 -7.927 2.999 1.00 0.00 C ATOM 0 H THR A 7 -2.002 -5.968 0.794 1.00 0.00 H new ATOM 0 HA THR A 7 -1.936 -8.928 0.385 1.00 0.00 H new ATOM 0 HB THR A 7 -3.935 -8.962 1.697 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.010 -6.416 0.755 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.249 -7.968 3.848 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.860 -8.754 3.061 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.023 -6.983 3.016 1.00 0.00 H new ATOM 114 N PRO A 8 -2.781 -8.604 -1.881 1.00 0.00 N ATOM 115 CA PRO A 8 -3.426 -8.580 -3.182 1.00 0.00 C ATOM 116 C PRO A 8 -4.735 -9.373 -3.161 1.00 0.00 C ATOM 117 O PRO A 8 -5.523 -9.302 -4.102 1.00 0.00 O ATOM 118 CB PRO A 8 -2.398 -9.157 -4.142 1.00 0.00 C ATOM 119 CG PRO A 8 -1.398 -9.908 -3.278 1.00 0.00 C ATOM 120 CD PRO A 8 -1.623 -9.491 -1.834 1.00 0.00 C ATOM 0 HA PRO A 8 -3.717 -7.575 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.869 -9.824 -4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.907 -8.367 -4.710 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.530 -10.984 -3.389 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.378 -9.678 -3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.812 -10.355 -1.197 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.749 -8.981 -1.428 1.00 0.00 H new ATOM 128 N ASP A 9 -4.924 -10.110 -2.076 1.00 0.00 N ATOM 129 CA ASP A 9 -6.123 -10.916 -1.919 1.00 0.00 C ATOM 130 C ASP A 9 -7.297 -10.009 -1.547 1.00 0.00 C ATOM 131 O ASP A 9 -8.441 -10.459 -1.490 1.00 0.00 O ATOM 132 CB ASP A 9 -5.951 -11.948 -0.802 1.00 0.00 C ATOM 133 CG ASP A 9 -6.147 -13.403 -1.231 1.00 0.00 C ATOM 134 OD1 ASP A 9 -5.328 -13.869 -2.052 1.00 0.00 O ATOM 135 OD2 ASP A 9 -7.112 -14.018 -0.728 1.00 0.00 O ATOM 0 H ASP A 9 -4.267 -10.166 -1.298 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.308 -11.432 -2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.952 -11.841 -0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.660 -11.721 -0.006 1.00 0.00 H new ATOM 140 N THR A 10 -6.975 -8.747 -1.304 1.00 0.00 N ATOM 141 CA THR A 10 -7.988 -7.772 -0.940 1.00 0.00 C ATOM 142 C THR A 10 -7.654 -6.405 -1.540 1.00 0.00 C ATOM 143 O THR A 10 -7.835 -5.376 -0.890 1.00 0.00 O ATOM 144 CB THR A 10 -8.101 -7.755 0.586 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.194 -6.878 0.844 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.907 -7.069 1.253 1.00 0.00 C ATOM 0 H THR A 10 -6.026 -8.377 -1.352 1.00 0.00 H new ATOM 0 HA THR A 10 -8.961 -8.042 -1.350 1.00 0.00 H new ATOM 0 HB THR A 10 -8.186 -8.777 0.955 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.100 -6.069 0.299 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.037 -7.084 2.335 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.990 -7.597 0.990 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.842 -6.037 0.910 1.00 0.00 H new ATOM 154 N CYS A 11 -7.171 -6.438 -2.773 1.00 0.00 N ATOM 155 CA CYS A 11 -6.810 -5.214 -3.468 1.00 0.00 C ATOM 156 C CYS A 11 -6.951 -5.456 -4.972 1.00 0.00 C ATOM 157 O CYS A 11 -7.025 -6.601 -5.416 1.00 0.00 O ATOM 158 CB CYS A 11 -5.402 -4.746 -3.095 1.00 0.00 C ATOM 159 SG CYS A 11 -5.230 -2.938 -2.865 1.00 0.00 S ATOM 0 H CYS A 11 -7.021 -7.293 -3.309 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.481 -4.410 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.100 -5.246 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.710 -5.067 -3.873 1.00 0.00 H new ATOM 164 N ALA A 12 -6.983 -4.360 -5.716 1.00 0.00 N ATOM 165 CA ALA A 12 -7.113 -4.439 -7.161 1.00 0.00 C ATOM 166 C ALA A 12 -5.728 -4.324 -7.800 1.00 0.00 C ATOM 167 O ALA A 12 -5.515 -3.497 -8.685 1.00 0.00 O ATOM 168 CB ALA A 12 -8.071 -3.350 -7.647 1.00 0.00 C ATOM 0 H ALA A 12 -6.921 -3.412 -5.345 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.534 -5.400 -7.457 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.169 -3.409 -8.731 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.048 -3.493 -7.186 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.679 -2.371 -7.371 1.00 0.00 H new ATOM 174 N TYR A 13 -4.821 -5.167 -7.328 1.00 0.00 N ATOM 175 CA TYR A 13 -3.462 -5.171 -7.842 1.00 0.00 C ATOM 176 C TYR A 13 -2.881 -6.586 -7.845 1.00 0.00 C ATOM 177 O TYR A 13 -3.147 -7.372 -6.937 1.00 0.00 O ATOM 178 CB TYR A 13 -2.647 -4.300 -6.885 1.00 0.00 C ATOM 179 CG TYR A 13 -3.251 -2.916 -6.635 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.341 -2.780 -5.800 1.00 0.00 C ATOM 181 CD2 TYR A 13 -2.705 -1.805 -7.244 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.910 -1.479 -5.564 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.274 -0.503 -7.008 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.348 -0.404 -6.180 1.00 0.00 C ATOM 185 OH TYR A 13 -4.885 0.826 -5.957 1.00 0.00 O ATOM 0 H TYR A 13 -5.001 -5.853 -6.594 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.438 -4.801 -8.867 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.548 -4.820 -5.932 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.641 -4.179 -7.288 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.768 -3.650 -5.323 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.852 -1.911 -7.897 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.763 -1.359 -4.913 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.857 0.375 -7.478 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.381 1.499 -6.461 1.00 0.00 H new ATOM 195 N GLY A 14 -2.099 -6.868 -8.877 1.00 0.00 N ATOM 196 CA GLY A 14 -1.478 -8.175 -9.010 1.00 0.00 C ATOM 197 C GLY A 14 -0.017 -8.137 -8.556 1.00 0.00 C ATOM 198 O GLY A 14 0.565 -9.173 -8.239 1.00 0.00 O ATOM 0 H GLY A 14 -1.881 -6.214 -9.629 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.028 -8.905 -8.416 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.532 -8.503 -10.048 1.00 0.00 H new ATOM 202 N ASP A 15 0.532 -6.931 -8.538 1.00 0.00 N ATOM 203 CA ASP A 15 1.914 -6.745 -8.128 1.00 0.00 C ATOM 204 C ASP A 15 1.954 -5.878 -6.868 1.00 0.00 C ATOM 205 O ASP A 15 1.115 -4.997 -6.688 1.00 0.00 O ATOM 206 CB ASP A 15 2.720 -6.034 -9.216 1.00 0.00 C ATOM 207 CG ASP A 15 2.552 -6.608 -10.625 1.00 0.00 C ATOM 208 OD1 ASP A 15 2.828 -7.817 -10.782 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.150 -5.824 -11.512 1.00 0.00 O ATOM 0 H ASP A 15 0.045 -6.074 -8.800 1.00 0.00 H new ATOM 0 HA ASP A 15 2.347 -7.728 -7.943 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.432 -4.983 -9.232 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.776 -6.072 -8.948 1.00 0.00 H new ATOM 214 N SER A 16 2.939 -6.158 -6.027 1.00 0.00 N ATOM 215 CA SER A 16 3.100 -5.415 -4.789 1.00 0.00 C ATOM 216 C SER A 16 3.808 -4.087 -5.064 1.00 0.00 C ATOM 217 O SER A 16 3.544 -3.088 -4.395 1.00 0.00 O ATOM 218 CB SER A 16 3.882 -6.229 -3.755 1.00 0.00 C ATOM 219 OG SER A 16 5.210 -6.508 -4.190 1.00 0.00 O ATOM 0 H SER A 16 3.634 -6.889 -6.179 1.00 0.00 H new ATOM 0 HA SER A 16 2.110 -5.214 -4.380 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.916 -5.682 -2.813 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.360 -7.166 -3.560 1.00 0.00 H new ATOM 0 HG SER A 16 5.677 -7.027 -3.503 1.00 0.00 H new ATOM 225 N ASN A 17 4.694 -4.118 -6.049 1.00 0.00 N ATOM 226 CA ASN A 17 5.441 -2.928 -6.420 1.00 0.00 C ATOM 227 C ASN A 17 4.476 -1.873 -6.963 1.00 0.00 C ATOM 228 O ASN A 17 4.518 -0.716 -6.547 1.00 0.00 O ATOM 229 CB ASN A 17 6.464 -3.241 -7.515 1.00 0.00 C ATOM 230 CG ASN A 17 7.556 -2.170 -7.567 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.293 -0.978 -7.567 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.792 -2.659 -7.611 1.00 0.00 N ATOM 0 H ASN A 17 4.911 -4.948 -6.601 1.00 0.00 H new ATOM 0 HA ASN A 17 5.960 -2.565 -5.533 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.914 -4.216 -7.329 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.962 -3.301 -8.481 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.590 -2.025 -7.648 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.942 -3.668 -7.608 1.00 0.00 H new ATOM 239 N THR A 18 3.629 -2.309 -7.884 1.00 0.00 N ATOM 240 CA THR A 18 2.654 -1.417 -8.487 1.00 0.00 C ATOM 241 C THR A 18 1.626 -0.968 -7.447 1.00 0.00 C ATOM 242 O THR A 18 1.149 0.165 -7.489 1.00 0.00 O ATOM 243 CB THR A 18 2.032 -2.136 -9.686 1.00 0.00 C ATOM 244 OG1 THR A 18 1.426 -1.091 -10.442 1.00 0.00 O ATOM 245 CG2 THR A 18 0.860 -3.035 -9.286 1.00 0.00 C ATOM 0 H THR A 18 3.598 -3.269 -8.227 1.00 0.00 H new ATOM 0 HA THR A 18 3.125 -0.503 -8.847 1.00 0.00 H new ATOM 0 HB THR A 18 2.794 -2.734 -10.186 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.000 -1.469 -11.239 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.455 -3.521 -10.173 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.206 -3.793 -8.583 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.083 -2.432 -8.816 1.00 0.00 H new ATOM 253 N ALA A 19 1.313 -1.881 -6.539 1.00 0.00 N ATOM 254 CA ALA A 19 0.350 -1.593 -5.490 1.00 0.00 C ATOM 255 C ALA A 19 0.853 -0.417 -4.650 1.00 0.00 C ATOM 256 O ALA A 19 0.196 0.620 -4.572 1.00 0.00 O ATOM 257 CB ALA A 19 0.117 -2.852 -4.651 1.00 0.00 C ATOM 0 H ALA A 19 1.709 -2.820 -6.508 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.610 -1.305 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.605 -2.636 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.268 -3.648 -5.288 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.058 -3.170 -4.202 1.00 0.00 H new ATOM 263 N TRP A 20 2.013 -0.618 -4.043 1.00 0.00 N ATOM 264 CA TRP A 20 2.611 0.412 -3.212 1.00 0.00 C ATOM 265 C TRP A 20 2.748 1.681 -4.057 1.00 0.00 C ATOM 266 O TRP A 20 2.393 2.770 -3.610 1.00 0.00 O ATOM 267 CB TRP A 20 3.942 -0.061 -2.624 1.00 0.00 C ATOM 268 CG TRP A 20 4.709 1.024 -1.866 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.187 2.182 -2.342 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.068 1.006 -0.468 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.826 2.908 -1.357 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.751 2.170 -0.182 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.824 0.037 0.522 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.246 2.475 1.092 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.325 0.357 1.789 1.00 0.00 C ATOM 276 CH2 TRP A 20 6.015 1.524 2.094 1.00 0.00 C ATOM 0 H TRP A 20 2.555 -1.480 -4.110 1.00 0.00 H new ATOM 0 HA TRP A 20 1.976 0.632 -2.354 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.753 -0.896 -1.950 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.570 -0.439 -3.431 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.085 2.506 -3.367 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.271 3.819 -1.471 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.292 -0.881 0.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.777 3.394 1.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.164 -0.353 2.586 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.371 1.697 3.099 1.00 0.00 H new ATOM 287 N THR A 21 3.264 1.497 -5.263 1.00 0.00 N ATOM 288 CA THR A 21 3.453 2.613 -6.174 1.00 0.00 C ATOM 289 C THR A 21 2.135 3.364 -6.377 1.00 0.00 C ATOM 290 O THR A 21 2.039 4.550 -6.067 1.00 0.00 O ATOM 291 CB THR A 21 4.047 2.066 -7.474 1.00 0.00 C ATOM 292 OG1 THR A 21 5.452 2.248 -7.317 1.00 0.00 O ATOM 293 CG2 THR A 21 3.693 2.929 -8.688 1.00 0.00 C ATOM 0 H THR A 21 3.557 0.592 -5.631 1.00 0.00 H new ATOM 0 HA THR A 21 4.149 3.345 -5.764 1.00 0.00 H new ATOM 0 HB THR A 21 3.692 1.048 -7.636 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.916 1.918 -8.115 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.139 2.497 -9.584 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.610 2.967 -8.804 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.078 3.938 -8.542 1.00 0.00 H new ATOM 301 N THR A 22 1.153 2.642 -6.897 1.00 0.00 N ATOM 302 CA THR A 22 -0.154 3.225 -7.145 1.00 0.00 C ATOM 303 C THR A 22 -0.746 3.778 -5.848 1.00 0.00 C ATOM 304 O THR A 22 -1.654 4.607 -5.879 1.00 0.00 O ATOM 305 CB THR A 22 -1.030 2.159 -7.807 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.449 1.983 -9.096 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.444 2.663 -8.101 1.00 0.00 C ATOM 0 H THR A 22 1.237 1.658 -7.153 1.00 0.00 H new ATOM 0 HA THR A 22 -0.085 4.076 -7.823 1.00 0.00 H new ATOM 0 HB THR A 22 -1.084 1.282 -7.162 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.280 1.331 -9.040 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.023 1.868 -8.570 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.925 2.961 -7.169 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.393 3.520 -8.773 1.00 0.00 H new ATOM 315 N CYS A 23 -0.208 3.297 -4.737 1.00 0.00 N ATOM 316 CA CYS A 23 -0.671 3.733 -3.431 1.00 0.00 C ATOM 317 C CYS A 23 -0.027 5.086 -3.119 1.00 0.00 C ATOM 318 O CYS A 23 -0.683 5.983 -2.592 1.00 0.00 O ATOM 319 CB CYS A 23 -0.370 2.695 -2.348 1.00 0.00 C ATOM 320 SG CYS A 23 -1.847 1.974 -1.544 1.00 0.00 S ATOM 0 H CYS A 23 0.545 2.609 -4.715 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.755 3.843 -3.446 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.216 1.889 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.253 3.159 -1.583 1.00 0.00 H new ATOM 325 N THR A 24 1.249 5.190 -3.459 1.00 0.00 N ATOM 326 CA THR A 24 1.989 6.418 -3.222 1.00 0.00 C ATOM 327 C THR A 24 1.767 7.404 -4.370 1.00 0.00 C ATOM 328 O THR A 24 2.703 7.740 -5.095 1.00 0.00 O ATOM 329 CB THR A 24 3.459 6.051 -3.012 1.00 0.00 C ATOM 330 OG1 THR A 24 3.681 4.972 -3.917 1.00 0.00 O ATOM 331 CG2 THR A 24 3.719 5.440 -1.633 1.00 0.00 C ATOM 0 H THR A 24 1.790 4.444 -3.897 1.00 0.00 H new ATOM 0 HA THR A 24 1.635 6.927 -2.325 1.00 0.00 H new ATOM 0 HB THR A 24 4.076 6.941 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.446 4.126 -3.482 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.777 5.198 -1.536 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.438 6.155 -0.860 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.127 4.532 -1.520 1.00 0.00 H new ATOM 339 N THR A 25 0.523 7.840 -4.501 1.00 0.00 N ATOM 340 CA THR A 25 0.166 8.781 -5.549 1.00 0.00 C ATOM 341 C THR A 25 -0.909 9.750 -5.052 1.00 0.00 C ATOM 342 O THR A 25 -1.644 9.441 -4.116 1.00 0.00 O ATOM 343 CB THR A 25 -0.262 7.979 -6.779 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.078 6.938 -6.249 1.00 0.00 O ATOM 345 CG2 THR A 25 0.908 7.239 -7.431 1.00 0.00 C ATOM 0 H THR A 25 -0.251 7.559 -3.899 1.00 0.00 H new ATOM 0 HA THR A 25 1.016 9.403 -5.828 1.00 0.00 H new ATOM 0 HB THR A 25 -0.720 8.649 -7.507 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.819 6.083 -6.651 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.550 6.686 -8.299 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.664 7.959 -7.746 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.345 6.545 -6.713 1.00 0.00 H new ATOM 353 N PRO A 26 -0.967 10.935 -5.718 1.00 0.00 N ATOM 354 CA PRO A 26 -1.939 11.951 -5.354 1.00 0.00 C ATOM 355 C PRO A 26 -3.339 11.570 -5.840 1.00 0.00 C ATOM 356 O PRO A 26 -3.517 11.192 -6.997 1.00 0.00 O ATOM 357 CB PRO A 26 -1.421 13.234 -5.984 1.00 0.00 C ATOM 358 CG PRO A 26 -0.436 12.803 -7.058 1.00 0.00 C ATOM 359 CD PRO A 26 -0.112 11.336 -6.832 1.00 0.00 C ATOM 0 HA PRO A 26 -2.043 12.066 -4.275 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.237 13.815 -6.413 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.936 13.866 -5.240 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.864 12.951 -8.050 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.471 13.406 -7.009 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.318 10.743 -7.723 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.942 11.196 -6.593 1.00 0.00 H new ATOM 367 N GLY A 27 -4.297 11.682 -4.931 1.00 0.00 N ATOM 368 CA GLY A 27 -5.675 11.353 -5.252 1.00 0.00 C ATOM 369 C GLY A 27 -6.601 11.661 -4.073 1.00 0.00 C ATOM 370 O GLY A 27 -6.387 12.633 -3.349 1.00 0.00 O ATOM 0 H GLY A 27 -4.146 11.996 -3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.994 11.920 -6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.750 10.297 -5.512 1.00 0.00 H new ATOM 374 N GLN A 28 -7.610 10.816 -3.917 1.00 0.00 N ATOM 375 CA GLN A 28 -8.569 10.987 -2.839 1.00 0.00 C ATOM 376 C GLN A 28 -8.383 9.892 -1.786 1.00 0.00 C ATOM 377 O GLN A 28 -8.727 10.083 -0.621 1.00 0.00 O ATOM 378 CB GLN A 28 -10.001 10.993 -3.376 1.00 0.00 C ATOM 379 CG GLN A 28 -10.707 12.309 -3.040 1.00 0.00 C ATOM 380 CD GLN A 28 -12.136 12.319 -3.584 1.00 0.00 C ATOM 381 OE1 GLN A 28 -13.067 11.830 -2.966 1.00 0.00 O ATOM 382 NE2 GLN A 28 -12.258 12.902 -4.774 1.00 0.00 N ATOM 0 H GLN A 28 -7.784 10.011 -4.519 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.389 11.953 -2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.989 10.848 -4.456 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.557 10.158 -2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.725 12.451 -1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.148 13.144 -3.462 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.437 13.292 -5.238 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.172 12.959 -5.223 1.00 0.00 H new ATOM 391 N THR A 29 -7.838 8.771 -2.234 1.00 0.00 N ATOM 392 CA THR A 29 -7.602 7.646 -1.345 1.00 0.00 C ATOM 393 C THR A 29 -6.128 7.237 -1.382 1.00 0.00 C ATOM 394 O THR A 29 -5.811 6.048 -1.383 1.00 0.00 O ATOM 395 CB THR A 29 -8.556 6.519 -1.744 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.260 6.284 -3.118 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.020 6.965 -1.749 1.00 0.00 C ATOM 0 H THR A 29 -7.553 8.617 -3.201 1.00 0.00 H new ATOM 0 HA THR A 29 -7.807 7.912 -0.308 1.00 0.00 H new ATOM 0 HB THR A 29 -8.434 5.681 -1.058 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.833 5.565 -3.458 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.655 6.127 -2.039 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.300 7.304 -0.752 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.149 7.781 -2.460 1.00 0.00 H new ATOM 405 N CYS A 30 -5.268 8.244 -1.412 1.00 0.00 N ATOM 406 CA CYS A 30 -3.836 8.003 -1.450 1.00 0.00 C ATOM 407 C CYS A 30 -3.463 7.133 -0.248 1.00 0.00 C ATOM 408 O CYS A 30 -3.140 5.956 -0.405 1.00 0.00 O ATOM 409 CB CYS A 30 -3.043 9.311 -1.474 1.00 0.00 C ATOM 410 SG CYS A 30 -1.293 9.158 -0.960 1.00 0.00 S ATOM 0 H CYS A 30 -5.535 9.228 -1.411 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.577 7.480 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.076 9.721 -2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.537 10.031 -0.821 1.00 0.00 H new ATOM 415 N TYR A 31 -3.520 7.744 0.926 1.00 0.00 N ATOM 416 CA TYR A 31 -3.193 7.040 2.154 1.00 0.00 C ATOM 417 C TYR A 31 -4.203 5.925 2.432 1.00 0.00 C ATOM 418 O TYR A 31 -3.874 4.931 3.079 1.00 0.00 O ATOM 419 CB TYR A 31 -3.278 8.080 3.273 1.00 0.00 C ATOM 420 CG TYR A 31 -3.498 7.481 4.663 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.417 7.077 5.419 1.00 0.00 C ATOM 422 CD2 TYR A 31 -4.778 7.346 5.162 1.00 0.00 C ATOM 423 CE1 TYR A 31 -2.624 6.514 6.728 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.985 6.782 6.471 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.898 6.394 7.189 1.00 0.00 C ATOM 426 OH TYR A 31 -4.093 5.862 8.426 1.00 0.00 O ATOM 0 H TYR A 31 -3.788 8.720 1.053 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.206 6.583 2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.358 8.665 3.282 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.093 8.770 3.053 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.415 7.183 5.029 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.624 7.663 4.571 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.786 6.194 7.330 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.981 6.670 6.873 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.052 5.838 8.624 1.00 0.00 H new ATOM 436 N THR A 32 -5.412 6.127 1.931 1.00 0.00 N ATOM 437 CA THR A 32 -6.473 5.151 2.117 1.00 0.00 C ATOM 438 C THR A 32 -6.123 3.841 1.407 1.00 0.00 C ATOM 439 O THR A 32 -6.303 2.761 1.966 1.00 0.00 O ATOM 440 CB THR A 32 -7.781 5.776 1.629 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.127 6.703 2.655 1.00 0.00 O ATOM 442 CG2 THR A 32 -8.941 4.777 1.625 1.00 0.00 C ATOM 0 H THR A 32 -5.681 6.953 1.396 1.00 0.00 H new ATOM 0 HA THR A 32 -6.592 4.892 3.169 1.00 0.00 H new ATOM 0 HB THR A 32 -7.640 6.174 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.964 7.155 2.419 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.846 5.271 1.270 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.701 3.943 0.965 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.104 4.404 2.636 1.00 0.00 H new ATOM 450 N CYS A 33 -5.629 3.981 0.186 1.00 0.00 N ATOM 451 CA CYS A 33 -5.252 2.823 -0.606 1.00 0.00 C ATOM 452 C CYS A 33 -4.261 1.987 0.206 1.00 0.00 C ATOM 453 O CYS A 33 -4.319 0.758 0.188 1.00 0.00 O ATOM 454 CB CYS A 33 -4.678 3.229 -1.965 1.00 0.00 C ATOM 455 SG CYS A 33 -3.455 2.059 -2.661 1.00 0.00 S ATOM 0 H CYS A 33 -5.481 4.879 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.137 2.225 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.500 3.338 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.209 4.208 -1.868 1.00 0.00 H new ATOM 460 N CYS A 34 -3.375 2.687 0.899 1.00 0.00 N ATOM 461 CA CYS A 34 -2.373 2.025 1.717 1.00 0.00 C ATOM 462 C CYS A 34 -3.092 1.226 2.806 1.00 0.00 C ATOM 463 O CYS A 34 -2.558 0.241 3.313 1.00 0.00 O ATOM 464 CB CYS A 34 -1.374 3.023 2.306 1.00 0.00 C ATOM 465 SG CYS A 34 -0.449 4.004 1.069 1.00 0.00 S ATOM 0 H CYS A 34 -3.330 3.706 0.911 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.786 1.346 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.910 3.707 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.660 2.479 2.925 1.00 0.00 H new ATOM 470 N SER A 35 -4.292 1.681 3.133 1.00 0.00 N ATOM 471 CA SER A 35 -5.090 1.021 4.153 1.00 0.00 C ATOM 472 C SER A 35 -6.058 0.032 3.501 1.00 0.00 C ATOM 473 O SER A 35 -6.838 -0.624 4.190 1.00 0.00 O ATOM 474 CB SER A 35 -5.860 2.041 4.995 1.00 0.00 C ATOM 475 OG SER A 35 -7.007 2.539 4.313 1.00 0.00 O ATOM 0 H SER A 35 -4.732 2.499 2.710 1.00 0.00 H new ATOM 0 HA SER A 35 -4.417 0.477 4.816 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.168 1.578 5.933 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.201 2.871 5.251 1.00 0.00 H new ATOM 0 HG SER A 35 -6.914 2.372 3.352 1.00 0.00 H new ATOM 481 N SER A 36 -5.977 -0.044 2.181 1.00 0.00 N ATOM 482 CA SER A 36 -6.836 -0.942 1.429 1.00 0.00 C ATOM 483 C SER A 36 -5.990 -1.846 0.531 1.00 0.00 C ATOM 484 O SER A 36 -6.496 -2.419 -0.433 1.00 0.00 O ATOM 485 CB SER A 36 -7.850 -0.160 0.590 1.00 0.00 C ATOM 486 OG SER A 36 -9.176 -0.294 1.095 1.00 0.00 O ATOM 0 H SER A 36 -5.329 0.502 1.613 1.00 0.00 H new ATOM 0 HA SER A 36 -7.389 -1.559 2.137 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.572 0.894 0.575 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.817 -0.513 -0.441 1.00 0.00 H new ATOM 0 HG SER A 36 -9.793 0.220 0.534 1.00 0.00 H new ATOM 492 N CYS A 37 -4.715 -1.946 0.879 1.00 0.00 N ATOM 493 CA CYS A 37 -3.794 -2.772 0.117 1.00 0.00 C ATOM 494 C CYS A 37 -2.854 -3.475 1.098 1.00 0.00 C ATOM 495 O CYS A 37 -2.653 -4.685 1.011 1.00 0.00 O ATOM 496 CB CYS A 37 -3.026 -1.951 -0.921 1.00 0.00 C ATOM 497 SG CYS A 37 -3.320 -2.441 -2.659 1.00 0.00 S ATOM 0 H CYS A 37 -4.298 -1.469 1.678 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.352 -3.519 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.295 -0.901 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.960 -2.032 -0.711 1.00 0.00 H new ATOM 502 N PHE A 38 -2.304 -2.686 2.009 1.00 0.00 N ATOM 503 CA PHE A 38 -1.390 -3.218 3.006 1.00 0.00 C ATOM 504 C PHE A 38 -2.151 -3.722 4.233 1.00 0.00 C ATOM 505 O PHE A 38 -3.373 -3.606 4.301 1.00 0.00 O ATOM 506 CB PHE A 38 -0.470 -2.070 3.427 1.00 0.00 C ATOM 507 CG PHE A 38 0.383 -1.506 2.288 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.355 -2.271 1.724 1.00 0.00 C ATOM 509 CD2 PHE A 38 0.168 -0.240 1.841 1.00 0.00 C ATOM 510 CE1 PHE A 38 2.147 -1.748 0.668 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.960 0.283 0.784 1.00 0.00 C ATOM 512 CZ PHE A 38 1.932 -0.482 0.220 1.00 0.00 C ATOM 0 H PHE A 38 -2.473 -1.683 2.078 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.831 -4.056 2.589 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.077 -1.267 3.845 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.189 -2.419 4.222 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.525 -3.277 2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.604 0.367 2.289 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.920 -2.355 0.221 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.790 1.289 0.428 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.534 -0.084 -0.584 1.00 0.00 H new ATOM 522 N ASP A 39 -1.396 -4.271 5.173 1.00 0.00 N ATOM 523 CA ASP A 39 -1.983 -4.794 6.395 1.00 0.00 C ATOM 524 C ASP A 39 -1.630 -3.870 7.562 1.00 0.00 C ATOM 525 O ASP A 39 -2.203 -2.790 7.699 1.00 0.00 O ATOM 526 CB ASP A 39 -1.441 -6.188 6.715 1.00 0.00 C ATOM 527 CG ASP A 39 0.036 -6.401 6.376 1.00 0.00 C ATOM 528 OD1 ASP A 39 0.375 -6.230 5.185 1.00 0.00 O ATOM 529 OD2 ASP A 39 0.792 -6.729 7.315 1.00 0.00 O ATOM 0 H ASP A 39 -0.382 -4.365 5.113 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.062 -4.851 6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.586 -6.383 7.778 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.033 -6.925 6.172 1.00 0.00 H new ATOM 534 N VAL A 40 -0.688 -4.328 8.374 1.00 0.00 N ATOM 535 CA VAL A 40 -0.251 -3.556 9.525 1.00 0.00 C ATOM 536 C VAL A 40 0.995 -2.752 9.150 1.00 0.00 C ATOM 537 O VAL A 40 1.027 -1.534 9.322 1.00 0.00 O ATOM 538 CB VAL A 40 -0.028 -4.482 10.722 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.177 -5.395 10.492 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.131 -3.679 12.014 1.00 0.00 C ATOM 0 H VAL A 40 -0.215 -5.224 8.257 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.020 -2.843 9.822 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.911 -5.113 10.826 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.313 -6.043 11.358 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.007 -6.006 9.605 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.071 -4.788 10.349 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.288 -4.361 12.849 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.988 -3.011 11.924 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.770 -3.091 12.190 1.00 0.00 H new ATOM 550 N VAL A 41 1.991 -3.465 8.647 1.00 0.00 N ATOM 551 CA VAL A 41 3.237 -2.833 8.247 1.00 0.00 C ATOM 552 C VAL A 41 3.004 -2.016 6.974 1.00 0.00 C ATOM 553 O VAL A 41 2.968 -0.788 7.019 1.00 0.00 O ATOM 554 CB VAL A 41 4.332 -3.890 8.087 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.613 -3.271 7.523 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.605 -4.602 9.413 1.00 0.00 C ATOM 0 H VAL A 41 1.961 -4.475 8.507 1.00 0.00 H new ATOM 0 HA VAL A 41 3.580 -2.143 9.018 1.00 0.00 H new ATOM 0 HB VAL A 41 3.977 -4.634 7.374 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.375 -4.043 7.419 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.406 -2.832 6.547 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.972 -2.496 8.201 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.387 -5.348 9.271 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.928 -3.874 10.157 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.694 -5.092 9.757 1.00 0.00 H new ATOM 566 N GLY A 42 2.853 -2.732 5.870 1.00 0.00 N ATOM 567 CA GLY A 42 2.624 -2.089 4.587 1.00 0.00 C ATOM 568 C GLY A 42 1.806 -0.807 4.754 1.00 0.00 C ATOM 569 O GLY A 42 2.002 0.160 4.019 1.00 0.00 O ATOM 0 H GLY A 42 2.885 -3.751 5.837 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.580 -1.856 4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.100 -2.775 3.921 1.00 0.00 H new ATOM 573 N GLU A 43 0.906 -0.840 5.727 1.00 0.00 N ATOM 574 CA GLU A 43 0.057 0.308 6.000 1.00 0.00 C ATOM 575 C GLU A 43 0.868 1.421 6.666 1.00 0.00 C ATOM 576 O GLU A 43 0.925 2.541 6.160 1.00 0.00 O ATOM 577 CB GLU A 43 -1.141 -0.091 6.864 1.00 0.00 C ATOM 578 CG GLU A 43 -2.267 0.939 6.748 1.00 0.00 C ATOM 579 CD GLU A 43 -3.381 0.649 7.756 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.629 -0.552 7.998 1.00 0.00 O ATOM 581 OE2 GLU A 43 -3.959 1.635 8.262 1.00 0.00 O ATOM 0 H GLU A 43 0.747 -1.643 6.335 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.329 0.685 5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.506 -1.071 6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.830 -0.180 7.905 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.869 1.939 6.918 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.674 0.926 5.737 1.00 0.00 H new ATOM 588 N GLN A 44 1.476 1.075 7.792 1.00 0.00 N ATOM 589 CA GLN A 44 2.281 2.031 8.532 1.00 0.00 C ATOM 590 C GLN A 44 3.587 2.314 7.788 1.00 0.00 C ATOM 591 O GLN A 44 4.287 3.276 8.100 1.00 0.00 O ATOM 592 CB GLN A 44 2.556 1.532 9.953 1.00 0.00 C ATOM 593 CG GLN A 44 3.779 0.614 9.984 1.00 0.00 C ATOM 594 CD GLN A 44 3.989 0.028 11.382 1.00 0.00 C ATOM 595 OE1 GLN A 44 3.062 -0.400 12.049 1.00 0.00 O ATOM 596 NE2 GLN A 44 5.257 0.033 11.785 1.00 0.00 N ATOM 0 H GLN A 44 1.427 0.146 8.209 1.00 0.00 H new ATOM 0 HA GLN A 44 1.722 2.963 8.611 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.718 2.382 10.616 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.685 0.996 10.329 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.651 -0.193 9.263 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.665 1.173 9.683 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.984 0.407 11.175 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.502 -0.337 12.703 1.00 0.00 H new ATOM 605 N ALA A 45 3.876 1.459 6.818 1.00 0.00 N ATOM 606 CA ALA A 45 5.086 1.605 6.027 1.00 0.00 C ATOM 607 C ALA A 45 4.820 2.570 4.870 1.00 0.00 C ATOM 608 O ALA A 45 5.653 3.421 4.563 1.00 0.00 O ATOM 609 CB ALA A 45 5.549 0.229 5.544 1.00 0.00 C ATOM 0 H ALA A 45 3.293 0.662 6.562 1.00 0.00 H new ATOM 0 HA ALA A 45 5.890 2.027 6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.457 0.338 4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.752 -0.409 6.404 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.768 -0.224 4.933 1.00 0.00 H new ATOM 615 N CYS A 46 3.656 2.404 4.259 1.00 0.00 N ATOM 616 CA CYS A 46 3.270 3.250 3.142 1.00 0.00 C ATOM 617 C CYS A 46 2.923 4.637 3.688 1.00 0.00 C ATOM 618 O CYS A 46 2.947 5.621 2.950 1.00 0.00 O ATOM 619 CB CYS A 46 2.111 2.644 2.348 1.00 0.00 C ATOM 620 SG CYS A 46 1.431 3.724 1.037 1.00 0.00 S ATOM 0 H CYS A 46 2.968 1.696 4.516 1.00 0.00 H new ATOM 0 HA CYS A 46 4.101 3.333 2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.449 1.713 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.309 2.388 3.041 1.00 0.00 H new ATOM 625 N GLN A 47 2.611 4.671 4.975 1.00 0.00 N ATOM 626 CA GLN A 47 2.260 5.921 5.627 1.00 0.00 C ATOM 627 C GLN A 47 3.364 6.959 5.414 1.00 0.00 C ATOM 628 O GLN A 47 3.089 8.091 5.020 1.00 0.00 O ATOM 629 CB GLN A 47 1.991 5.705 7.118 1.00 0.00 C ATOM 630 CG GLN A 47 0.612 6.239 7.509 1.00 0.00 C ATOM 631 CD GLN A 47 0.725 7.291 8.614 1.00 0.00 C ATOM 632 OE1 GLN A 47 1.577 8.164 8.592 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.180 7.160 9.581 1.00 0.00 N ATOM 0 H GLN A 47 2.594 3.853 5.584 1.00 0.00 H new ATOM 0 HA GLN A 47 1.342 6.298 5.176 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.053 4.642 7.352 1.00 0.00 H new ATOM 0 HB3 GLN A 47 2.759 6.207 7.706 1.00 0.00 H new ATOM 0 HG2 GLN A 47 0.126 6.674 6.636 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.018 5.416 7.848 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.866 6.406 9.539 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.188 7.813 10.364 1.00 0.00 H new ATOM 642 N MET A 48 4.590 6.535 5.684 1.00 0.00 N ATOM 643 CA MET A 48 5.737 7.414 5.527 1.00 0.00 C ATOM 644 C MET A 48 5.935 7.799 4.059 1.00 0.00 C ATOM 645 O MET A 48 6.339 8.921 3.757 1.00 0.00 O ATOM 646 CB MET A 48 6.993 6.711 6.045 1.00 0.00 C ATOM 647 CG MET A 48 7.163 6.930 7.550 1.00 0.00 C ATOM 648 SD MET A 48 8.699 7.780 7.874 1.00 0.00 S ATOM 649 CE MET A 48 8.126 9.036 9.005 1.00 0.00 C ATOM 0 H MET A 48 4.814 5.595 6.010 1.00 0.00 H new ATOM 0 HA MET A 48 5.556 8.323 6.100 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.930 5.643 5.834 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.869 7.089 5.518 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.327 7.512 7.938 1.00 0.00 H new ATOM 0 HG3 MET A 48 7.152 5.971 8.069 1.00 0.00 H new ATOM 0 HE1 MET A 48 8.965 9.661 9.310 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.374 9.653 8.513 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.688 8.562 9.884 1.00 0.00 H new ATOM 659 N SER A 49 5.642 6.846 3.186 1.00 0.00 N ATOM 660 CA SER A 49 5.783 7.072 1.757 1.00 0.00 C ATOM 661 C SER A 49 4.532 7.762 1.210 1.00 0.00 C ATOM 662 O SER A 49 4.492 8.147 0.043 1.00 0.00 O ATOM 663 CB SER A 49 6.032 5.757 1.015 1.00 0.00 C ATOM 664 OG SER A 49 7.421 5.466 0.896 1.00 0.00 O ATOM 0 H SER A 49 5.308 5.916 3.440 1.00 0.00 H new ATOM 0 HA SER A 49 6.646 7.719 1.596 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.535 4.943 1.543 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.587 5.811 0.022 1.00 0.00 H new ATOM 0 HG SER A 49 7.578 4.951 0.077 1.00 0.00 H new ATOM 670 N ALA A 50 3.542 7.898 2.080 1.00 0.00 N ATOM 671 CA ALA A 50 2.293 8.536 1.699 1.00 0.00 C ATOM 672 C ALA A 50 2.578 9.963 1.228 1.00 0.00 C ATOM 673 O ALA A 50 2.755 10.866 2.045 1.00 0.00 O ATOM 674 CB ALA A 50 1.318 8.493 2.877 1.00 0.00 C ATOM 0 H ALA A 50 3.579 7.577 3.048 1.00 0.00 H new ATOM 0 HA ALA A 50 1.826 8.003 0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.381 8.971 2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.127 7.456 3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.751 9.021 3.727 1.00 0.00 H new ATOM 680 N GLN A 51 2.612 10.123 -0.087 1.00 0.00 N ATOM 681 CA GLN A 51 2.872 11.426 -0.676 1.00 0.00 C ATOM 682 C GLN A 51 1.558 12.176 -0.906 1.00 0.00 C ATOM 683 O GLN A 51 1.274 12.609 -2.021 1.00 0.00 O ATOM 684 CB GLN A 51 3.662 11.291 -1.979 1.00 0.00 C ATOM 685 CG GLN A 51 4.057 12.664 -2.526 1.00 0.00 C ATOM 686 CD GLN A 51 3.578 12.839 -3.968 1.00 0.00 C ATOM 687 OE1 GLN A 51 3.959 12.109 -4.869 1.00 0.00 O ATOM 688 NE2 GLN A 51 2.724 13.844 -4.137 1.00 0.00 N ATOM 0 H GLN A 51 2.464 9.372 -0.761 1.00 0.00 H new ATOM 0 HA GLN A 51 3.480 12.003 0.020 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.557 10.694 -1.805 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.063 10.760 -2.718 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.628 13.446 -1.899 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.140 12.779 -2.483 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.446 14.417 -3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.347 14.042 -5.064 1.00 0.00 H new ATOM 697 N CYS A 52 0.793 12.306 0.168 1.00 0.00 N ATOM 698 CA CYS A 52 -0.484 12.996 0.097 1.00 0.00 C ATOM 699 C CYS A 52 -0.596 13.924 1.308 1.00 0.00 C ATOM 700 O CYS A 52 -1.501 13.775 2.127 1.00 0.00 O ATOM 701 CB CYS A 52 -1.655 12.014 0.021 1.00 0.00 C ATOM 702 SG CYS A 52 -1.323 10.367 0.746 1.00 0.00 S ATOM 0 H CYS A 52 1.033 11.946 1.092 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.531 13.586 -0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.513 12.453 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.936 11.885 -1.024 1.00 0.00 H new