USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00564 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 160:sc= -0.431 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0136 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 26 TYR OH : rot -109:sc= 0.484 USER MOD Single : A 27 ASN : amide:sc= -0.213 X(o=-0.21,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.024 2.847 -3.309 1.00 0.00 N ATOM 2 CA CYS A 1 4.508 1.498 -3.546 1.00 0.00 C ATOM 3 C CYS A 1 3.664 0.808 -4.603 1.00 0.00 C ATOM 4 O CYS A 1 2.572 1.268 -4.940 1.00 0.00 O ATOM 5 CB CYS A 1 4.510 0.682 -2.261 1.00 0.00 C ATOM 6 SG CYS A 1 6.000 0.913 -1.227 1.00 0.00 S ATOM 0 H3 CYS A 1 4.612 3.304 -2.584 1.00 0.00 H new ATOM 0 HA CYS A 1 5.534 1.570 -3.906 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.630 0.947 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.418 -0.374 -2.515 1.00 0.00 H new ATOM 11 N ALA A 2 4.174 -0.293 -5.129 1.00 0.00 N ATOM 12 CA ALA A 2 3.471 -1.036 -6.163 1.00 0.00 C ATOM 13 C ALA A 2 2.545 -2.086 -5.565 1.00 0.00 C ATOM 14 O ALA A 2 2.509 -3.226 -6.022 1.00 0.00 O ATOM 15 CB ALA A 2 4.465 -1.675 -7.122 1.00 0.00 C ATOM 0 H ALA A 2 5.072 -0.693 -4.857 1.00 0.00 H new ATOM 0 HA ALA A 2 2.851 -0.333 -6.719 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.925 -2.228 -7.891 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.069 -0.898 -7.591 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.114 -2.357 -6.572 1.00 0.00 H new ATOM 21 N GLU A 3 1.793 -1.688 -4.552 1.00 0.00 N ATOM 22 CA GLU A 3 0.858 -2.585 -3.895 1.00 0.00 C ATOM 23 C GLU A 3 -0.358 -1.827 -3.394 1.00 0.00 C ATOM 24 O GLU A 3 -0.237 -0.757 -2.789 1.00 0.00 O ATOM 25 CB GLU A 3 1.512 -3.302 -2.707 1.00 0.00 C ATOM 26 CG GLU A 3 2.443 -4.439 -3.089 1.00 0.00 C ATOM 27 CD GLU A 3 2.891 -5.243 -1.884 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.034 -5.787 -1.165 1.00 0.00 O ATOM 29 OE2 GLU A 3 4.108 -5.317 -1.638 1.00 0.00 O ATOM 0 H GLU A 3 1.813 -0.744 -4.165 1.00 0.00 H new ATOM 0 HA GLU A 3 0.552 -3.323 -4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.072 -2.572 -2.123 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.728 -3.694 -2.060 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.938 -5.098 -3.796 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.317 -4.035 -3.599 1.00 0.00 H new ATOM 36 N SER A 4 -1.520 -2.406 -3.613 1.00 0.00 N ATOM 37 CA SER A 4 -2.760 -1.830 -3.149 1.00 0.00 C ATOM 38 C SER A 4 -3.286 -2.702 -2.025 1.00 0.00 C ATOM 39 O SER A 4 -3.411 -3.915 -2.178 1.00 0.00 O ATOM 40 CB SER A 4 -3.767 -1.722 -4.291 1.00 0.00 C ATOM 41 OG SER A 4 -3.591 -2.771 -5.229 1.00 0.00 O ATOM 0 H SER A 4 -1.629 -3.286 -4.116 1.00 0.00 H new ATOM 0 HA SER A 4 -2.594 -0.818 -2.781 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.780 -1.755 -3.891 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.653 -0.760 -4.791 1.00 0.00 H new ATOM 0 HG SER A 4 -4.249 -2.680 -5.949 1.00 0.00 H new ATOM 47 N CYS A 5 -3.552 -2.098 -0.887 1.00 0.00 N ATOM 48 CA CYS A 5 -4.016 -2.856 0.263 1.00 0.00 C ATOM 49 C CYS A 5 -5.530 -2.987 0.291 1.00 0.00 C ATOM 50 O CYS A 5 -6.088 -3.508 1.256 1.00 0.00 O ATOM 51 CB CYS A 5 -3.494 -2.229 1.557 1.00 0.00 C ATOM 52 SG CYS A 5 -3.894 -0.462 1.758 1.00 0.00 S ATOM 0 H CYS A 5 -3.457 -1.095 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.615 -3.866 0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.904 -2.780 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.411 -2.349 1.593 1.00 0.00 H new ATOM 57 N VAL A 6 -6.166 -2.519 -0.789 1.00 0.00 N ATOM 58 CA VAL A 6 -7.627 -2.548 -0.960 1.00 0.00 C ATOM 59 C VAL A 6 -8.284 -3.755 -0.290 1.00 0.00 C ATOM 60 O VAL A 6 -9.264 -3.604 0.440 1.00 0.00 O ATOM 61 CB VAL A 6 -8.012 -2.546 -2.457 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.512 -2.362 -2.631 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.251 -1.467 -3.212 1.00 0.00 C ATOM 0 H VAL A 6 -5.676 -2.103 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.996 -1.645 -0.474 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.736 -3.514 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.758 -2.364 -3.693 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.039 -3.177 -2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.816 -1.413 -2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.539 -1.486 -4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.488 -0.491 -2.788 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.180 -1.650 -3.126 1.00 0.00 H new ATOM 73 N TYR A 7 -7.741 -4.940 -0.534 1.00 0.00 N ATOM 74 CA TYR A 7 -8.282 -6.160 0.054 1.00 0.00 C ATOM 75 C TYR A 7 -7.184 -7.040 0.639 1.00 0.00 C ATOM 76 O TYR A 7 -7.448 -8.168 1.050 1.00 0.00 O ATOM 77 CB TYR A 7 -9.035 -6.970 -0.999 1.00 0.00 C ATOM 78 CG TYR A 7 -10.511 -6.650 -1.115 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.948 -5.383 -1.481 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.469 -7.623 -0.857 1.00 0.00 C ATOM 81 CE1 TYR A 7 -12.294 -5.095 -1.586 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.818 -7.341 -0.961 1.00 0.00 C ATOM 83 CZ TYR A 7 -13.225 -6.077 -1.326 1.00 0.00 C ATOM 84 OH TYR A 7 -14.567 -5.792 -1.431 1.00 0.00 O ATOM 0 H TYR A 7 -6.928 -5.083 -1.133 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.957 -5.854 0.853 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.565 -6.804 -1.968 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.925 -8.030 -0.768 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.222 -4.610 -1.687 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.154 -8.616 -0.571 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.616 -4.104 -1.871 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.550 -8.109 -0.757 1.00 0.00 H new ATOM 0 HH TYR A 7 -15.089 -6.593 -1.216 1.00 0.00 H new ATOM 94 N ILE A 8 -5.958 -6.537 0.663 1.00 0.00 N ATOM 95 CA ILE A 8 -4.825 -7.315 1.182 1.00 0.00 C ATOM 96 C ILE A 8 -3.732 -6.421 1.753 1.00 0.00 C ATOM 97 O ILE A 8 -3.412 -5.387 1.184 1.00 0.00 O ATOM 98 CB ILE A 8 -4.182 -8.211 0.090 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.018 -7.430 -1.221 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.990 -9.483 -0.129 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.300 -8.204 -2.307 1.00 0.00 C ATOM 0 H ILE A 8 -5.716 -5.602 0.334 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.243 -7.939 1.972 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.192 -8.507 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.003 -7.139 -1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.469 -6.510 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.513 -10.089 -0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.036 -10.050 0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.000 -9.223 -0.445 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.222 -7.587 -3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.301 -8.472 -1.963 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.859 -9.110 -2.538 1.00 0.00 H new ATOM 113 N PRO A 9 -3.132 -6.819 2.882 1.00 0.00 N ATOM 114 CA PRO A 9 -2.056 -6.057 3.519 1.00 0.00 C ATOM 115 C PRO A 9 -0.776 -6.070 2.685 1.00 0.00 C ATOM 116 O PRO A 9 -0.453 -7.076 2.051 1.00 0.00 O ATOM 117 CB PRO A 9 -1.828 -6.776 4.856 1.00 0.00 C ATOM 118 CG PRO A 9 -2.977 -7.718 5.012 1.00 0.00 C ATOM 119 CD PRO A 9 -3.436 -8.048 3.622 1.00 0.00 C ATOM 0 HA PRO A 9 -2.321 -5.006 3.635 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.879 -7.313 4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.790 -6.065 5.681 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.673 -8.618 5.546 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.780 -7.261 5.589 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.905 -8.908 3.214 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.499 -8.286 3.592 1.00 0.00 H new ATOM 127 N CYS A 10 -0.058 -4.951 2.697 1.00 0.00 N ATOM 128 CA CYS A 10 1.191 -4.815 1.951 1.00 0.00 C ATOM 129 C CYS A 10 2.176 -5.902 2.363 1.00 0.00 C ATOM 130 O CYS A 10 2.360 -6.157 3.554 1.00 0.00 O ATOM 131 CB CYS A 10 1.800 -3.439 2.217 1.00 0.00 C ATOM 132 SG CYS A 10 0.584 -2.083 2.173 1.00 0.00 S ATOM 0 H CYS A 10 -0.323 -4.117 3.221 1.00 0.00 H new ATOM 0 HA CYS A 10 0.979 -4.920 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.286 -3.448 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.576 -3.245 1.476 1.00 0.00 H new ATOM 137 N THR A 11 2.789 -6.555 1.388 1.00 0.00 N ATOM 138 CA THR A 11 3.726 -7.624 1.685 1.00 0.00 C ATOM 139 C THR A 11 5.167 -7.257 1.314 1.00 0.00 C ATOM 140 O THR A 11 6.005 -7.038 2.190 1.00 0.00 O ATOM 141 CB THR A 11 3.318 -8.921 0.960 1.00 0.00 C ATOM 142 OG1 THR A 11 1.935 -9.205 1.215 1.00 0.00 O ATOM 143 CG2 THR A 11 4.169 -10.097 1.419 1.00 0.00 C ATOM 0 H THR A 11 2.656 -6.365 0.395 1.00 0.00 H new ATOM 0 HA THR A 11 3.690 -7.781 2.763 1.00 0.00 H new ATOM 0 HB THR A 11 3.476 -8.776 -0.109 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.679 -10.029 0.751 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.859 -10.999 0.891 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.218 -9.893 1.204 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.040 -10.242 2.492 1.00 0.00 H new ATOM 151 N VAL A 12 5.455 -7.180 0.020 1.00 0.00 N ATOM 152 CA VAL A 12 6.800 -6.847 -0.441 1.00 0.00 C ATOM 153 C VAL A 12 7.184 -5.458 0.027 1.00 0.00 C ATOM 154 O VAL A 12 8.227 -5.244 0.648 1.00 0.00 O ATOM 155 CB VAL A 12 6.907 -6.881 -1.981 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.363 -6.881 -2.422 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.163 -8.075 -2.557 1.00 0.00 C ATOM 0 H VAL A 12 4.779 -7.343 -0.727 1.00 0.00 H new ATOM 0 HA VAL A 12 7.472 -7.596 -0.022 1.00 0.00 H new ATOM 0 HB VAL A 12 6.436 -5.978 -2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.413 -6.905 -3.511 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.854 -5.979 -2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.866 -7.758 -2.016 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.256 -8.072 -3.643 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.589 -8.996 -2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.110 -8.014 -2.283 1.00 0.00 H new ATOM 167 N THR A 13 6.313 -4.527 -0.283 1.00 0.00 N ATOM 168 CA THR A 13 6.485 -3.137 0.061 1.00 0.00 C ATOM 169 C THR A 13 6.456 -2.915 1.571 1.00 0.00 C ATOM 170 O THR A 13 6.808 -1.837 2.054 1.00 0.00 O ATOM 171 CB THR A 13 5.404 -2.300 -0.632 1.00 0.00 C ATOM 172 OG1 THR A 13 4.104 -2.757 -0.241 1.00 0.00 O ATOM 173 CG2 THR A 13 5.549 -2.413 -2.142 1.00 0.00 C ATOM 0 H THR A 13 5.449 -4.719 -0.791 1.00 0.00 H new ATOM 0 HA THR A 13 7.468 -2.820 -0.287 1.00 0.00 H new ATOM 0 HB THR A 13 5.523 -1.258 -0.335 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.444 -2.053 -0.412 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.777 -1.816 -2.627 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.532 -2.049 -2.441 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.442 -3.456 -2.441 1.00 0.00 H new ATOM 181 N ALA A 14 6.070 -3.944 2.320 1.00 0.00 N ATOM 182 CA ALA A 14 6.040 -3.848 3.768 1.00 0.00 C ATOM 183 C ALA A 14 7.463 -3.781 4.293 1.00 0.00 C ATOM 184 O ALA A 14 7.736 -3.140 5.305 1.00 0.00 O ATOM 185 CB ALA A 14 5.293 -5.020 4.385 1.00 0.00 C ATOM 0 H ALA A 14 5.776 -4.847 1.947 1.00 0.00 H new ATOM 0 HA ALA A 14 5.506 -2.941 4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.289 -4.918 5.470 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.267 -5.031 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.787 -5.952 4.110 1.00 0.00 H new ATOM 191 N LEU A 15 8.375 -4.419 3.561 1.00 0.00 N ATOM 192 CA LEU A 15 9.785 -4.413 3.922 1.00 0.00 C ATOM 193 C LEU A 15 10.350 -3.027 3.678 1.00 0.00 C ATOM 194 O LEU A 15 11.328 -2.610 4.291 1.00 0.00 O ATOM 195 CB LEU A 15 10.554 -5.456 3.108 1.00 0.00 C ATOM 196 CG LEU A 15 10.064 -6.897 3.265 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.854 -7.829 2.359 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.171 -7.344 4.715 1.00 0.00 C ATOM 0 H LEU A 15 8.159 -4.946 2.715 1.00 0.00 H new ATOM 0 HA LEU A 15 9.890 -4.669 4.976 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.499 -5.183 2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.605 -5.414 3.394 1.00 0.00 H new ATOM 0 HG LEU A 15 9.015 -6.938 2.971 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.493 -8.850 2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.726 -7.522 1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.911 -7.784 2.623 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.818 -8.371 4.806 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.211 -7.288 5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.561 -6.694 5.342 1.00 0.00 H new ATOM 210 N LEU A 16 9.694 -2.324 2.771 1.00 0.00 N ATOM 211 CA LEU A 16 10.075 -0.969 2.409 1.00 0.00 C ATOM 212 C LEU A 16 9.532 0.007 3.442 1.00 0.00 C ATOM 213 O LEU A 16 10.019 1.128 3.577 1.00 0.00 O ATOM 214 CB LEU A 16 9.537 -0.604 1.018 1.00 0.00 C ATOM 215 CG LEU A 16 10.218 -1.284 -0.183 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.659 -0.818 -0.314 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.164 -2.803 -0.089 1.00 0.00 C ATOM 0 H LEU A 16 8.882 -2.676 2.264 1.00 0.00 H new ATOM 0 HA LEU A 16 11.163 -0.909 2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.475 -0.846 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.622 0.475 0.892 1.00 0.00 H new ATOM 0 HG LEU A 16 9.664 -0.990 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.124 -1.310 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.680 0.262 -0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.207 -1.072 0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.657 -3.239 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.672 -3.130 0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.124 -3.129 -0.060 1.00 0.00 H new ATOM 229 N GLY A 17 8.512 -0.438 4.165 1.00 0.00 N ATOM 230 CA GLY A 17 7.897 0.387 5.182 1.00 0.00 C ATOM 231 C GLY A 17 6.601 1.016 4.712 1.00 0.00 C ATOM 232 O GLY A 17 6.020 1.849 5.408 1.00 0.00 O ATOM 0 H GLY A 17 8.098 -1.365 4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.703 -0.218 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.592 1.173 5.478 1.00 0.00 H new ATOM 236 N CYS A 18 6.131 0.612 3.535 1.00 0.00 N ATOM 237 CA CYS A 18 4.886 1.147 3.002 1.00 0.00 C ATOM 238 C CYS A 18 3.697 0.690 3.827 1.00 0.00 C ATOM 239 O CYS A 18 3.427 -0.504 3.959 1.00 0.00 O ATOM 240 CB CYS A 18 4.696 0.774 1.534 1.00 0.00 C ATOM 241 SG CYS A 18 5.374 2.001 0.366 1.00 0.00 S ATOM 0 H CYS A 18 6.589 -0.077 2.939 1.00 0.00 H new ATOM 0 HA CYS A 18 4.949 2.233 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.171 -0.190 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.632 0.648 1.336 1.00 0.00 H new ATOM 246 N SER A 19 2.998 1.661 4.383 1.00 0.00 N ATOM 247 CA SER A 19 1.834 1.404 5.207 1.00 0.00 C ATOM 248 C SER A 19 0.558 1.562 4.391 1.00 0.00 C ATOM 249 O SER A 19 0.519 2.328 3.427 1.00 0.00 O ATOM 250 CB SER A 19 1.827 2.359 6.399 1.00 0.00 C ATOM 251 OG SER A 19 3.038 2.260 7.130 1.00 0.00 O ATOM 0 H SER A 19 3.222 2.650 4.276 1.00 0.00 H new ATOM 0 HA SER A 19 1.878 0.378 5.574 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.690 3.383 6.050 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.984 2.129 7.050 1.00 0.00 H new ATOM 0 HG SER A 19 3.014 2.881 7.888 1.00 0.00 H new ATOM 257 N CYS A 20 -0.477 0.831 4.775 1.00 0.00 N ATOM 258 CA CYS A 20 -1.752 0.892 4.080 1.00 0.00 C ATOM 259 C CYS A 20 -2.443 2.222 4.350 1.00 0.00 C ATOM 260 O CYS A 20 -2.725 2.566 5.499 1.00 0.00 O ATOM 261 CB CYS A 20 -2.651 -0.265 4.521 1.00 0.00 C ATOM 262 SG CYS A 20 -4.298 -0.280 3.738 1.00 0.00 S ATOM 0 H CYS A 20 -0.458 0.187 5.566 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.566 0.807 3.009 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.148 -1.206 4.298 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.777 -0.219 5.603 1.00 0.00 H new ATOM 267 N SER A 21 -2.713 2.966 3.292 1.00 0.00 N ATOM 268 CA SER A 21 -3.371 4.257 3.400 1.00 0.00 C ATOM 269 C SER A 21 -4.178 4.511 2.134 1.00 0.00 C ATOM 270 O SER A 21 -3.651 4.409 1.035 1.00 0.00 O ATOM 271 CB SER A 21 -2.335 5.366 3.610 1.00 0.00 C ATOM 272 OG SER A 21 -1.555 5.121 4.768 1.00 0.00 O ATOM 0 H SER A 21 -2.483 2.694 2.336 1.00 0.00 H new ATOM 0 HA SER A 21 -4.041 4.255 4.260 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.686 5.432 2.737 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.840 6.327 3.704 1.00 0.00 H new ATOM 0 HG SER A 21 -0.900 5.841 4.880 1.00 0.00 H new ATOM 278 N ASN A 22 -5.463 4.813 2.295 1.00 0.00 N ATOM 279 CA ASN A 22 -6.354 5.060 1.156 1.00 0.00 C ATOM 280 C ASN A 22 -6.372 3.864 0.204 1.00 0.00 C ATOM 281 O ASN A 22 -6.485 4.022 -1.008 1.00 0.00 O ATOM 282 CB ASN A 22 -5.946 6.327 0.396 1.00 0.00 C ATOM 283 CG ASN A 22 -6.313 7.598 1.135 1.00 0.00 C ATOM 284 OD1 ASN A 22 -5.919 7.803 2.281 1.00 0.00 O ATOM 285 ND2 ASN A 22 -7.069 8.467 0.480 1.00 0.00 N ATOM 0 H ASN A 22 -5.916 4.894 3.205 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.358 5.205 1.555 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.870 6.311 0.223 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.427 6.329 -0.582 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.344 9.342 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.376 8.261 -0.471 1.00 0.00 H new ATOM 292 N ARG A 23 -6.264 2.670 0.786 1.00 0.00 N ATOM 293 CA ARG A 23 -6.267 1.405 0.041 1.00 0.00 C ATOM 294 C ARG A 23 -5.007 1.218 -0.812 1.00 0.00 C ATOM 295 O ARG A 23 -4.970 0.354 -1.689 1.00 0.00 O ATOM 296 CB ARG A 23 -7.519 1.277 -0.840 1.00 0.00 C ATOM 297 CG ARG A 23 -8.747 0.750 -0.111 1.00 0.00 C ATOM 298 CD ARG A 23 -9.262 1.723 0.938 1.00 0.00 C ATOM 299 NE ARG A 23 -10.421 1.186 1.658 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.631 1.014 1.116 1.00 0.00 C ATOM 301 NH1 ARG A 23 -11.874 1.410 -0.131 1.00 0.00 N ATOM 302 NH2 ARG A 23 -12.603 0.454 1.831 1.00 0.00 N ATOM 0 H ARG A 23 -6.171 2.549 1.795 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.278 0.614 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.753 2.254 -1.262 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.295 0.614 -1.676 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.537 0.549 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.503 -0.199 0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.466 1.947 1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.536 2.663 0.459 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.296 0.927 2.637 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.135 1.848 -0.680 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.800 1.275 -0.538 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.424 0.157 2.790 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.527 0.322 1.420 1.00 0.00 H new ATOM 316 N VAL A 24 -3.967 1.988 -0.534 1.00 0.00 N ATOM 317 CA VAL A 24 -2.715 1.863 -1.266 1.00 0.00 C ATOM 318 C VAL A 24 -1.538 1.933 -0.299 1.00 0.00 C ATOM 319 O VAL A 24 -1.578 2.657 0.695 1.00 0.00 O ATOM 320 CB VAL A 24 -2.568 2.944 -2.373 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.458 4.342 -1.785 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.374 2.643 -3.270 1.00 0.00 C ATOM 0 H VAL A 24 -3.964 2.705 0.192 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.722 0.893 -1.764 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.473 2.913 -2.979 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.357 5.069 -2.591 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.354 4.565 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.584 4.396 -1.136 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.292 3.413 -4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.463 2.629 -2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.511 1.672 -3.745 1.00 0.00 H new ATOM 332 N CYS A 25 -0.501 1.167 -0.578 1.00 0.00 N ATOM 333 CA CYS A 25 0.674 1.151 0.275 1.00 0.00 C ATOM 334 C CYS A 25 1.518 2.391 0.000 1.00 0.00 C ATOM 335 O CYS A 25 1.974 2.606 -1.127 1.00 0.00 O ATOM 336 CB CYS A 25 1.463 -0.131 0.030 1.00 0.00 C ATOM 337 SG CYS A 25 0.450 -1.635 0.201 1.00 0.00 S ATOM 0 H CYS A 25 -0.447 0.548 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 25 0.378 1.170 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.892 -0.101 -0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.295 -0.179 0.732 1.00 0.00 H new ATOM 342 N TYR A 26 1.692 3.226 1.017 1.00 0.00 N ATOM 343 CA TYR A 26 2.440 4.463 0.859 1.00 0.00 C ATOM 344 C TYR A 26 3.469 4.645 1.963 1.00 0.00 C ATOM 345 O TYR A 26 3.237 4.282 3.117 1.00 0.00 O ATOM 346 CB TYR A 26 1.476 5.649 0.863 1.00 0.00 C ATOM 347 CG TYR A 26 2.005 6.877 0.164 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.064 6.929 -1.220 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.431 7.988 0.882 1.00 0.00 C ATOM 350 CE1 TYR A 26 2.537 8.047 -1.873 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.908 9.112 0.236 1.00 0.00 C ATOM 352 CZ TYR A 26 2.959 9.137 -1.142 1.00 0.00 C ATOM 353 OH TYR A 26 3.439 10.252 -1.789 1.00 0.00 O ATOM 0 H TYR A 26 1.326 3.068 1.956 1.00 0.00 H new ATOM 0 HA TYR A 26 2.971 4.412 -0.091 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.543 5.347 0.387 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.238 5.906 1.895 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.733 6.078 -1.797 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.388 7.972 1.961 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.577 8.069 -2.952 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.239 9.967 0.807 1.00 0.00 H new ATOM 0 HH TYR A 26 4.406 10.323 -1.645 1.00 0.00 H new ATOM 363 N ASN A 27 4.599 5.222 1.588 1.00 0.00 N ATOM 364 CA ASN A 27 5.695 5.494 2.521 1.00 0.00 C ATOM 365 C ASN A 27 6.607 6.543 1.911 1.00 0.00 C ATOM 366 O ASN A 27 7.697 6.248 1.429 1.00 0.00 O ATOM 367 CB ASN A 27 6.457 4.206 2.852 1.00 0.00 C ATOM 368 CG ASN A 27 7.725 4.428 3.651 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.738 5.158 4.640 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.796 3.770 3.233 1.00 0.00 N ATOM 0 H ASN A 27 4.788 5.517 0.630 1.00 0.00 H new ATOM 0 HA ASN A 27 5.296 5.876 3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.799 3.540 3.411 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.710 3.697 1.922 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.678 3.858 3.738 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.739 3.175 2.407 1.00 0.00 H new ATOM 377 N GLY A 28 6.108 7.771 1.865 1.00 0.00 N ATOM 378 CA GLY A 28 6.845 8.852 1.241 1.00 0.00 C ATOM 379 C GLY A 28 6.629 8.805 -0.253 1.00 0.00 C ATOM 380 O GLY A 28 6.186 9.774 -0.869 1.00 0.00 O ATOM 0 H GLY A 28 5.202 8.038 2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.513 9.811 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.907 8.763 1.470 1.00 0.00 H new ATOM 384 N ILE A 29 6.881 7.635 -0.811 1.00 0.00 N ATOM 385 CA ILE A 29 6.668 7.375 -2.216 1.00 0.00 C ATOM 386 C ILE A 29 5.613 6.286 -2.337 1.00 0.00 C ATOM 387 O ILE A 29 5.397 5.512 -1.387 1.00 0.00 O ATOM 388 CB ILE A 29 7.962 6.946 -2.967 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.354 5.486 -2.667 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.112 7.889 -2.632 1.00 0.00 C ATOM 391 CD1 ILE A 29 8.895 5.243 -1.273 1.00 0.00 C ATOM 0 H ILE A 29 7.242 6.834 -0.294 1.00 0.00 H new ATOM 0 HA ILE A 29 6.342 8.303 -2.685 1.00 0.00 H new ATOM 0 HB ILE A 29 7.751 7.009 -4.035 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.480 4.853 -2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.104 5.171 -3.392 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.008 7.574 -3.166 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.849 8.904 -2.931 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.302 7.865 -1.559 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.142 4.188 -1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.791 5.845 -1.120 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.141 5.522 -0.537 1.00 0.00 H new ATOM 403 N PRO A 30 4.917 6.227 -3.473 1.00 0.00 N ATOM 404 CA PRO A 30 3.876 5.234 -3.694 1.00 0.00 C ATOM 405 C PRO A 30 4.462 3.866 -4.028 1.00 0.00 C ATOM 406 O PRO A 30 5.295 3.738 -4.926 1.00 0.00 O ATOM 407 CB PRO A 30 3.099 5.800 -4.880 1.00 0.00 C ATOM 408 CG PRO A 30 4.084 6.624 -5.635 1.00 0.00 C ATOM 409 CD PRO A 30 5.081 7.132 -4.627 1.00 0.00 C ATOM 0 HA PRO A 30 3.258 5.071 -2.811 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.694 5.002 -5.502 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.255 6.403 -4.546 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.578 6.030 -6.404 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.589 7.452 -6.142 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.097 7.098 -5.019 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.879 8.168 -4.354 1.00 0.00 H new TER 417 PRO A 30