USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 168 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 38 CYS SG : rot 124:sc= -1.37 USER MOD Set 1.2: A 39 CYS SG : rot 123:sc= -3.81! USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= -0.992 USER MOD Set 1.4: A 42 CYS SG : rot 11:sc= 0.374 USER MOD Set 1.5: A 46 CYS SG : rot 180:sc= -1.5 USER MOD Set 1.6: A 49 CYS SG : rot -100:sc= -1.92! USER MOD Set 1.7: A 53 CYS SG : rot 4:sc= 0.0323 USER MOD Set 1.8: A 55 CYS SG : rot 157:sc= 0.805 USER MOD Set 1.9: A 60 CYS SG : rot 145:sc= 0.563 USER MOD Set 1.10: A 64 CYS SG : rot 46:sc= -4.16! USER MOD Set 1.11: A 65 CYS SG : rot 63:sc= -5.26! USER MOD Set 1.12: A 66 GLN : amide:sc= 0.0121 K(o=-17,f=-18) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0.419 (180deg=0.214) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0469) USER MOD Single : A 58 LYS NZ :NH3+ 147:sc= -0.0054 (180deg=-0.821) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -21:sc= 0.93 USER MOD Single : A 63 SER OG : rot -51:sc= 0.0293 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.842 -4.675 -4.246 1.00 0.00 N ATOM 13 CA CYS A 38 6.151 -4.532 -3.632 1.00 0.00 C ATOM 14 C CYS A 38 7.078 -3.836 -4.632 1.00 0.00 C ATOM 15 O CYS A 38 7.907 -3.002 -4.279 1.00 0.00 O ATOM 16 CB CYS A 38 6.713 -5.880 -3.177 1.00 0.00 C ATOM 17 SG CYS A 38 8.331 -5.789 -2.324 1.00 0.00 S ATOM 0 HA CYS A 38 6.068 -3.924 -2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.992 -6.352 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.813 -6.529 -4.047 1.00 0.00 H new ATOM 0 HG CYS A 38 8.237 -6.348 -1.154 1.00 0.00 H new ATOM 22 N CYS A 39 6.912 -4.204 -5.905 1.00 0.00 N ATOM 23 CA CYS A 39 7.707 -3.638 -6.976 1.00 0.00 C ATOM 24 C CYS A 39 7.163 -4.108 -8.318 1.00 0.00 C ATOM 25 O CYS A 39 6.778 -5.272 -8.426 1.00 0.00 O ATOM 26 CB CYS A 39 9.164 -4.059 -6.805 1.00 0.00 C ATOM 27 SG CYS A 39 9.218 -5.833 -6.446 1.00 0.00 S ATOM 0 H CYS A 39 6.228 -4.896 -6.211 1.00 0.00 H new ATOM 0 HA CYS A 39 7.653 -2.550 -6.942 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.729 -3.839 -7.711 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.628 -3.495 -5.995 1.00 0.00 H new ATOM 0 HG CYS A 39 9.959 -6.432 -7.330 1.00 0.00 H new ATOM 32 N PRO A 40 7.137 -3.191 -9.321 1.00 0.00 N ATOM 33 CA PRO A 40 6.634 -3.539 -10.640 1.00 0.00 C ATOM 34 C PRO A 40 7.646 -4.398 -11.403 1.00 0.00 C ATOM 35 O PRO A 40 7.540 -4.554 -12.618 1.00 0.00 O ATOM 36 CB PRO A 40 6.355 -2.208 -11.318 1.00 0.00 C ATOM 37 CG PRO A 40 7.140 -1.169 -10.537 1.00 0.00 C ATOM 38 CD PRO A 40 7.583 -1.805 -9.230 1.00 0.00 C ATOM 0 HA PRO A 40 5.730 -4.147 -10.599 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.667 -2.229 -12.362 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.289 -1.981 -11.308 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.004 -0.833 -11.110 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.524 -0.290 -10.345 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.664 -1.745 -9.107 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.136 -1.301 -8.373 1.00 0.00 H new ATOM 46 N CYS A 41 8.601 -4.931 -10.658 1.00 0.00 N ATOM 47 CA CYS A 41 9.630 -5.770 -11.249 1.00 0.00 C ATOM 48 C CYS A 41 9.549 -7.156 -10.606 1.00 0.00 C ATOM 49 O CYS A 41 10.465 -7.964 -10.747 1.00 0.00 O ATOM 50 CB CYS A 41 11.022 -5.151 -11.096 1.00 0.00 C ATOM 51 SG CYS A 41 11.537 -4.837 -9.369 1.00 0.00 S ATOM 0 H CYS A 41 8.685 -4.799 -9.650 1.00 0.00 H new ATOM 0 HA CYS A 41 9.458 -5.858 -12.322 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.752 -5.812 -11.563 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.048 -4.210 -11.645 1.00 0.00 H new ATOM 0 HG CYS A 41 12.728 -4.316 -9.359 1.00 0.00 H new ATOM 56 N CYS A 42 8.443 -7.387 -9.914 1.00 0.00 N ATOM 57 CA CYS A 42 8.230 -8.662 -9.249 1.00 0.00 C ATOM 58 C CYS A 42 6.727 -8.842 -9.027 1.00 0.00 C ATOM 59 O CYS A 42 5.980 -7.866 -8.990 1.00 0.00 O ATOM 60 CB CYS A 42 9.016 -8.755 -7.939 1.00 0.00 C ATOM 61 SG CYS A 42 10.833 -8.846 -8.140 1.00 0.00 S ATOM 0 H CYS A 42 7.685 -6.714 -9.799 1.00 0.00 H new ATOM 0 HA CYS A 42 8.603 -9.470 -9.878 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.775 -7.887 -7.325 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.680 -9.636 -7.392 1.00 0.00 H new ATOM 0 HG CYS A 42 11.147 -8.585 -9.374 1.00 0.00 H new ATOM 66 N PRO A 43 6.318 -10.131 -8.880 1.00 0.00 N ATOM 67 CA PRO A 43 4.918 -10.452 -8.664 1.00 0.00 C ATOM 68 C PRO A 43 4.495 -10.119 -7.231 1.00 0.00 C ATOM 69 O PRO A 43 5.338 -9.828 -6.383 1.00 0.00 O ATOM 70 CB PRO A 43 4.798 -11.931 -8.989 1.00 0.00 C ATOM 71 CG PRO A 43 6.212 -12.489 -8.926 1.00 0.00 C ATOM 72 CD PRO A 43 7.176 -11.313 -8.919 1.00 0.00 C ATOM 0 HA PRO A 43 4.250 -9.864 -9.294 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.147 -12.436 -8.275 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.363 -12.079 -9.978 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.344 -13.096 -8.030 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.406 -13.137 -9.781 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.839 -11.350 -8.055 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.809 -11.314 -9.807 1.00 0.00 H new ATOM 80 N SER A 44 3.191 -10.172 -7.005 1.00 0.00 N ATOM 81 CA SER A 44 2.646 -9.880 -5.690 1.00 0.00 C ATOM 82 C SER A 44 2.993 -11.009 -4.718 1.00 0.00 C ATOM 83 O SER A 44 2.103 -11.624 -4.132 1.00 0.00 O ATOM 84 CB SER A 44 1.131 -9.681 -5.754 1.00 0.00 C ATOM 85 OG SER A 44 0.749 -8.829 -6.831 1.00 0.00 O ATOM 0 H SER A 44 2.495 -10.413 -7.711 1.00 0.00 H new ATOM 0 HA SER A 44 3.092 -8.952 -5.333 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.643 -10.649 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.781 -9.255 -4.813 1.00 0.00 H new ATOM 0 HG SER A 44 -0.226 -8.728 -6.839 1.00 0.00 H new ATOM 91 N GLY A 45 4.288 -11.247 -4.575 1.00 0.00 N ATOM 92 CA GLY A 45 4.763 -12.291 -3.683 1.00 0.00 C ATOM 93 C GLY A 45 6.292 -12.344 -3.666 1.00 0.00 C ATOM 94 O GLY A 45 6.931 -11.687 -2.844 1.00 0.00 O ATOM 0 H GLY A 45 5.023 -10.735 -5.062 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.391 -12.110 -2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.366 -13.255 -4.001 1.00 0.00 H new ATOM 98 N CYS A 46 6.836 -13.132 -4.583 1.00 0.00 N ATOM 99 CA CYS A 46 8.278 -13.279 -4.683 1.00 0.00 C ATOM 100 C CYS A 46 8.832 -13.554 -3.284 1.00 0.00 C ATOM 101 O CYS A 46 9.015 -12.631 -2.492 1.00 0.00 O ATOM 102 CB CYS A 46 8.928 -12.050 -5.323 1.00 0.00 C ATOM 103 SG CYS A 46 10.734 -12.187 -5.584 1.00 0.00 S ATOM 0 H CYS A 46 6.304 -13.675 -5.263 1.00 0.00 H new ATOM 0 HA CYS A 46 8.516 -14.118 -5.337 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.449 -11.862 -6.284 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.731 -11.182 -4.693 1.00 0.00 H new ATOM 0 HG CYS A 46 11.177 -11.094 -6.131 1.00 0.00 H new ATOM 108 N THR A 47 9.082 -14.829 -3.022 1.00 0.00 N ATOM 109 CA THR A 47 9.611 -15.237 -1.731 1.00 0.00 C ATOM 110 C THR A 47 10.849 -14.410 -1.376 1.00 0.00 C ATOM 111 O THR A 47 11.222 -14.313 -0.208 1.00 0.00 O ATOM 112 CB THR A 47 9.880 -16.742 -1.785 1.00 0.00 C ATOM 113 OG1 THR A 47 10.965 -16.867 -2.701 1.00 0.00 O ATOM 114 CG2 THR A 47 8.740 -17.517 -2.450 1.00 0.00 C ATOM 0 H THR A 47 8.928 -15.592 -3.681 1.00 0.00 H new ATOM 0 HA THR A 47 8.894 -15.049 -0.932 1.00 0.00 H new ATOM 0 HB THR A 47 10.035 -17.120 -0.774 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.207 -17.812 -2.795 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.981 -18.580 -2.463 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.818 -17.361 -1.889 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.607 -17.163 -3.472 1.00 0.00 H new ATOM 122 N LYS A 48 11.453 -13.836 -2.407 1.00 0.00 N ATOM 123 CA LYS A 48 12.641 -13.022 -2.219 1.00 0.00 C ATOM 124 C LYS A 48 12.242 -11.678 -1.604 1.00 0.00 C ATOM 125 O LYS A 48 12.875 -11.171 -0.682 1.00 0.00 O ATOM 126 CB LYS A 48 13.414 -12.890 -3.533 1.00 0.00 C ATOM 127 CG LYS A 48 14.674 -13.759 -3.516 1.00 0.00 C ATOM 128 CD LYS A 48 15.915 -12.931 -3.856 1.00 0.00 C ATOM 129 CE LYS A 48 17.125 -13.835 -4.109 1.00 0.00 C ATOM 130 NZ LYS A 48 17.038 -14.454 -5.451 1.00 0.00 N ATOM 0 H LYS A 48 11.141 -13.919 -3.375 1.00 0.00 H new ATOM 0 HA LYS A 48 13.325 -13.503 -1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.776 -13.184 -4.366 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.689 -11.848 -3.695 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.794 -14.213 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.568 -14.574 -4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.720 -12.323 -4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.134 -12.245 -3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 48 18.044 -13.254 -4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.172 -14.612 -3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 17.779 -15.177 -5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 16.105 -14.897 -5.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.169 -13.723 -6.179 1.00 0.00 H new ATOM 144 N CYS A 49 11.162 -11.109 -2.145 1.00 0.00 N ATOM 145 CA CYS A 49 10.648 -9.837 -1.678 1.00 0.00 C ATOM 146 C CYS A 49 9.724 -10.065 -0.490 1.00 0.00 C ATOM 147 O CYS A 49 9.293 -9.089 0.120 1.00 0.00 O ATOM 148 CB CYS A 49 9.908 -9.140 -2.815 1.00 0.00 C ATOM 149 SG CYS A 49 11.122 -8.354 -3.904 1.00 0.00 S ATOM 0 H CYS A 49 10.629 -11.520 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 49 11.472 -9.200 -1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.310 -9.860 -3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.220 -8.395 -2.417 1.00 0.00 H new ATOM 0 HG CYS A 49 11.200 -7.087 -3.624 1.00 0.00 H new ATOM 154 N ALA A 50 9.444 -11.324 -0.188 1.00 0.00 N ATOM 155 CA ALA A 50 8.571 -11.649 0.927 1.00 0.00 C ATOM 156 C ALA A 50 9.177 -11.099 2.220 1.00 0.00 C ATOM 157 O ALA A 50 8.450 -10.709 3.133 1.00 0.00 O ATOM 158 CB ALA A 50 8.354 -13.163 0.983 1.00 0.00 C ATOM 0 H ALA A 50 9.806 -12.131 -0.696 1.00 0.00 H new ATOM 0 HA ALA A 50 7.593 -11.185 0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.699 -13.406 1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.895 -13.499 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.313 -13.663 1.116 1.00 0.00 H new ATOM 164 N SER A 51 10.500 -11.085 2.257 1.00 0.00 N ATOM 165 CA SER A 51 11.213 -10.589 3.422 1.00 0.00 C ATOM 166 C SER A 51 11.311 -9.064 3.366 1.00 0.00 C ATOM 167 O SER A 51 11.834 -8.437 4.286 1.00 0.00 O ATOM 168 CB SER A 51 12.609 -11.207 3.520 1.00 0.00 C ATOM 169 OG SER A 51 12.893 -11.679 4.835 1.00 0.00 O ATOM 0 H SER A 51 11.099 -11.410 1.498 1.00 0.00 H new ATOM 0 HA SER A 51 10.654 -10.879 4.312 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.690 -12.033 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.355 -10.466 3.232 1.00 0.00 H new ATOM 0 HG SER A 51 13.792 -12.068 4.856 1.00 0.00 H new ATOM 175 N GLY A 52 10.801 -8.509 2.275 1.00 0.00 N ATOM 176 CA GLY A 52 10.825 -7.069 2.087 1.00 0.00 C ATOM 177 C GLY A 52 10.932 -6.712 0.603 1.00 0.00 C ATOM 178 O GLY A 52 9.918 -6.526 -0.070 1.00 0.00 O ATOM 0 H GLY A 52 10.369 -9.031 1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.920 -6.629 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.668 -6.642 2.629 1.00 0.00 H new ATOM 182 N CYS A 53 12.169 -6.626 0.135 1.00 0.00 N ATOM 183 CA CYS A 53 12.421 -6.295 -1.256 1.00 0.00 C ATOM 184 C CYS A 53 13.933 -6.318 -1.489 1.00 0.00 C ATOM 185 O CYS A 53 14.651 -5.441 -1.014 1.00 0.00 O ATOM 186 CB CYS A 53 11.806 -4.947 -1.638 1.00 0.00 C ATOM 187 SG CYS A 53 11.860 -4.556 -3.425 1.00 0.00 S ATOM 0 H CYS A 53 13.007 -6.780 0.695 1.00 0.00 H new ATOM 0 HA CYS A 53 11.943 -7.034 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.767 -4.931 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.325 -4.159 -1.092 1.00 0.00 H new ATOM 0 HG CYS A 53 12.358 -5.566 -4.075 1.00 0.00 H new ATOM 192 N VAL A 54 14.371 -7.332 -2.220 1.00 0.00 N ATOM 193 CA VAL A 54 15.785 -7.483 -2.522 1.00 0.00 C ATOM 194 C VAL A 54 16.132 -6.638 -3.749 1.00 0.00 C ATOM 195 O VAL A 54 17.255 -6.646 -4.248 1.00 0.00 O ATOM 196 CB VAL A 54 16.128 -8.963 -2.698 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.245 -9.841 -1.809 1.00 0.00 C ATOM 198 CG2 VAL A 54 16.017 -9.381 -4.166 1.00 0.00 C ATOM 0 H VAL A 54 13.772 -8.058 -2.613 1.00 0.00 H new ATOM 0 HA VAL A 54 16.394 -7.120 -1.694 1.00 0.00 H new ATOM 0 HB VAL A 54 17.163 -9.106 -2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.510 -10.888 -1.954 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.397 -9.570 -0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.198 -9.691 -2.075 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.266 -10.438 -4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.998 -9.215 -4.516 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.708 -8.789 -4.766 1.00 0.00 H new ATOM 208 N CYS A 55 15.128 -5.900 -4.229 1.00 0.00 N ATOM 209 CA CYS A 55 15.290 -5.042 -5.386 1.00 0.00 C ATOM 210 C CYS A 55 15.873 -3.705 -4.951 1.00 0.00 C ATOM 211 O CYS A 55 16.268 -2.923 -5.814 1.00 0.00 O ATOM 212 CB CYS A 55 13.940 -4.850 -6.069 1.00 0.00 C ATOM 213 SG CYS A 55 13.049 -6.425 -6.049 1.00 0.00 S ATOM 0 H CYS A 55 14.192 -5.886 -3.825 1.00 0.00 H new ATOM 0 HA CYS A 55 15.976 -5.503 -6.097 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.362 -4.083 -5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.081 -4.509 -7.095 1.00 0.00 H new ATOM 0 HG CYS A 55 11.773 -6.203 -6.160 1.00 0.00 H new ATOM 218 N LYS A 56 15.914 -3.469 -3.648 1.00 0.00 N ATOM 219 CA LYS A 56 16.450 -2.222 -3.131 1.00 0.00 C ATOM 220 C LYS A 56 17.902 -2.067 -3.590 1.00 0.00 C ATOM 221 O LYS A 56 18.314 -0.983 -4.001 1.00 0.00 O ATOM 222 CB LYS A 56 16.275 -2.153 -1.613 1.00 0.00 C ATOM 223 CG LYS A 56 15.747 -0.782 -1.183 1.00 0.00 C ATOM 224 CD LYS A 56 14.730 -0.917 -0.048 1.00 0.00 C ATOM 225 CE LYS A 56 14.326 0.455 0.493 1.00 0.00 C ATOM 226 NZ LYS A 56 15.403 1.017 1.339 1.00 0.00 N ATOM 0 H LYS A 56 15.585 -4.120 -2.935 1.00 0.00 H new ATOM 0 HA LYS A 56 15.896 -1.373 -3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.585 -2.931 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.229 -2.349 -1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 56 16.577 -0.154 -0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 56 15.283 -0.284 -2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.846 -1.444 -0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 56 15.155 -1.518 0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.116 1.132 -0.335 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.408 0.367 1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.057 1.872 1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.690 0.313 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 16.220 1.261 0.744 1.00 0.00 H new ATOM 240 N GLY A 57 18.637 -3.165 -3.504 1.00 0.00 N ATOM 241 CA GLY A 57 20.033 -3.165 -3.905 1.00 0.00 C ATOM 242 C GLY A 57 20.182 -2.752 -5.371 1.00 0.00 C ATOM 243 O GLY A 57 20.467 -1.593 -5.668 1.00 0.00 O ATOM 0 H GLY A 57 18.292 -4.062 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.597 -2.481 -3.271 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.457 -4.158 -3.758 1.00 0.00 H new ATOM 247 N LYS A 58 19.983 -3.724 -6.250 1.00 0.00 N ATOM 248 CA LYS A 58 20.092 -3.477 -7.677 1.00 0.00 C ATOM 249 C LYS A 58 18.708 -3.598 -8.318 1.00 0.00 C ATOM 250 O LYS A 58 17.716 -3.814 -7.624 1.00 0.00 O ATOM 251 CB LYS A 58 21.142 -4.397 -8.303 1.00 0.00 C ATOM 252 CG LYS A 58 20.742 -5.866 -8.153 1.00 0.00 C ATOM 253 CD LYS A 58 21.718 -6.610 -7.239 1.00 0.00 C ATOM 254 CE LYS A 58 20.982 -7.261 -6.066 1.00 0.00 C ATOM 255 NZ LYS A 58 21.281 -6.546 -4.805 1.00 0.00 N ATOM 0 H LYS A 58 19.747 -4.684 -6.000 1.00 0.00 H new ATOM 0 HA LYS A 58 20.442 -2.461 -7.861 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.260 -4.154 -9.359 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.108 -4.229 -7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.734 -5.932 -7.745 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.721 -6.343 -9.133 1.00 0.00 H new ATOM 0 HD2 LYS A 58 22.247 -7.373 -7.810 1.00 0.00 H new ATOM 0 HD3 LYS A 58 22.469 -5.916 -6.862 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.908 -7.249 -6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 58 21.279 -8.306 -5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 20.449 -6.578 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 22.087 -7.001 -4.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 21.517 -5.555 -5.015 1.00 0.00 H new ATOM 269 N THR A 59 18.685 -3.453 -9.634 1.00 0.00 N ATOM 270 CA THR A 59 17.440 -3.544 -10.378 1.00 0.00 C ATOM 271 C THR A 59 16.659 -4.790 -9.957 1.00 0.00 C ATOM 272 O THR A 59 15.971 -4.781 -8.938 1.00 0.00 O ATOM 273 CB THR A 59 17.776 -3.511 -11.870 1.00 0.00 C ATOM 274 OG1 THR A 59 17.866 -2.122 -12.175 1.00 0.00 O ATOM 275 CG2 THR A 59 16.620 -4.009 -12.741 1.00 0.00 C ATOM 0 H THR A 59 19.510 -3.273 -10.206 1.00 0.00 H new ATOM 0 HA THR A 59 16.786 -2.700 -10.160 1.00 0.00 H new ATOM 0 HB THR A 59 18.660 -4.120 -12.057 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.083 -2.009 -13.124 1.00 0.00 H new ATOM 0 HG21 THR A 59 16.910 -3.965 -13.791 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.380 -5.038 -12.474 1.00 0.00 H new ATOM 0 HG23 THR A 59 15.745 -3.379 -12.580 1.00 0.00 H new ATOM 283 N CYS A 60 16.791 -5.832 -10.765 1.00 0.00 N ATOM 284 CA CYS A 60 16.105 -7.084 -10.489 1.00 0.00 C ATOM 285 C CYS A 60 16.458 -8.079 -11.596 1.00 0.00 C ATOM 286 O CYS A 60 15.705 -8.238 -12.556 1.00 0.00 O ATOM 287 CB CYS A 60 14.593 -6.884 -10.361 1.00 0.00 C ATOM 288 SG CYS A 60 13.690 -8.305 -9.643 1.00 0.00 S ATOM 0 H CYS A 60 17.362 -5.835 -11.610 1.00 0.00 H new ATOM 0 HA CYS A 60 16.435 -7.479 -9.528 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.408 -6.005 -9.744 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.184 -6.673 -11.349 1.00 0.00 H new ATOM 0 HG CYS A 60 12.708 -7.870 -8.910 1.00 0.00 H new ATOM 293 N ASP A 61 17.603 -8.722 -11.426 1.00 0.00 N ATOM 294 CA ASP A 61 18.065 -9.697 -12.400 1.00 0.00 C ATOM 295 C ASP A 61 18.364 -11.020 -11.689 1.00 0.00 C ATOM 296 O ASP A 61 17.979 -11.209 -10.536 1.00 0.00 O ATOM 297 CB ASP A 61 19.351 -9.228 -13.083 1.00 0.00 C ATOM 298 CG ASP A 61 20.553 -9.056 -12.150 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.319 -8.640 -10.995 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.677 -9.342 -12.615 1.00 0.00 O ATOM 0 H ASP A 61 18.225 -8.587 -10.629 1.00 0.00 H new ATOM 0 HA ASP A 61 17.283 -9.821 -13.149 1.00 0.00 H new ATOM 0 HB2 ASP A 61 19.614 -9.945 -13.861 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.156 -8.277 -13.578 1.00 0.00 H new ATOM 305 N THR A 62 19.045 -11.900 -12.407 1.00 0.00 N ATOM 306 CA THR A 62 19.399 -13.199 -11.859 1.00 0.00 C ATOM 307 C THR A 62 20.199 -13.033 -10.566 1.00 0.00 C ATOM 308 O THR A 62 20.367 -13.986 -9.808 1.00 0.00 O ATOM 309 CB THR A 62 20.147 -13.979 -12.941 1.00 0.00 C ATOM 310 OG1 THR A 62 19.227 -14.992 -13.339 1.00 0.00 O ATOM 311 CG2 THR A 62 21.340 -14.759 -12.381 1.00 0.00 C ATOM 0 H THR A 62 19.361 -11.740 -13.363 1.00 0.00 H new ATOM 0 HA THR A 62 18.511 -13.768 -11.583 1.00 0.00 H new ATOM 0 HB THR A 62 20.492 -13.290 -13.712 1.00 0.00 H new ATOM 0 HG1 THR A 62 18.564 -15.129 -12.630 1.00 0.00 H new ATOM 0 HG21 THR A 62 21.836 -15.295 -13.190 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.044 -14.066 -11.920 1.00 0.00 H new ATOM 0 HG23 THR A 62 20.990 -15.472 -11.634 1.00 0.00 H new ATOM 319 N SER A 63 20.672 -11.813 -10.354 1.00 0.00 N ATOM 320 CA SER A 63 21.451 -11.509 -9.165 1.00 0.00 C ATOM 321 C SER A 63 20.595 -10.731 -8.163 1.00 0.00 C ATOM 322 O SER A 63 21.124 -10.075 -7.268 1.00 0.00 O ATOM 323 CB SER A 63 22.709 -10.713 -9.519 1.00 0.00 C ATOM 324 OG SER A 63 23.718 -10.836 -8.521 1.00 0.00 O ATOM 0 H SER A 63 20.531 -11.024 -10.985 1.00 0.00 H new ATOM 0 HA SER A 63 21.765 -12.450 -8.712 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.101 -11.061 -10.475 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.449 -9.662 -9.644 1.00 0.00 H new ATOM 0 HG SER A 63 23.333 -10.641 -7.641 1.00 0.00 H new ATOM 330 N CYS A 64 19.286 -10.832 -8.348 1.00 0.00 N ATOM 331 CA CYS A 64 18.353 -10.146 -7.471 1.00 0.00 C ATOM 332 C CYS A 64 17.289 -11.150 -7.024 1.00 0.00 C ATOM 333 O CYS A 64 17.369 -11.749 -5.954 1.00 0.00 O ATOM 334 CB CYS A 64 17.734 -8.923 -8.150 1.00 0.00 C ATOM 335 SG CYS A 64 16.924 -7.740 -7.012 1.00 0.00 S ATOM 0 H CYS A 64 18.851 -11.378 -9.092 1.00 0.00 H new ATOM 0 HA CYS A 64 18.883 -9.765 -6.598 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.514 -8.398 -8.702 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.000 -9.263 -8.880 1.00 0.00 H new ATOM 0 HG CYS A 64 17.696 -7.524 -5.989 1.00 0.00 H new ATOM 340 N CYS A 65 16.278 -11.321 -7.879 1.00 0.00 N ATOM 341 CA CYS A 65 15.189 -12.237 -7.608 1.00 0.00 C ATOM 342 C CYS A 65 15.139 -13.305 -8.691 1.00 0.00 C ATOM 343 O CYS A 65 14.622 -14.390 -8.431 1.00 0.00 O ATOM 344 CB CYS A 65 13.875 -11.462 -7.551 1.00 0.00 C ATOM 345 SG CYS A 65 14.002 -10.201 -6.258 1.00 0.00 S ATOM 0 H CYS A 65 16.199 -10.829 -8.769 1.00 0.00 H new ATOM 0 HA CYS A 65 15.347 -12.726 -6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.669 -10.996 -8.515 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.046 -12.138 -7.340 1.00 0.00 H new ATOM 0 HG CYS A 65 14.943 -9.358 -6.565 1.00 0.00 H new ATOM 350 N GLN A 66 15.667 -12.988 -9.864 1.00 0.00 N ATOM 351 CA GLN A 66 15.670 -13.937 -10.965 1.00 0.00 C ATOM 352 C GLN A 66 16.732 -15.014 -10.735 1.00 0.00 C ATOM 353 O GLN A 66 17.173 -15.669 -11.678 1.00 0.00 O ATOM 354 CB GLN A 66 15.890 -13.227 -12.302 1.00 0.00 C ATOM 355 CG GLN A 66 15.052 -11.950 -12.388 1.00 0.00 C ATOM 356 CD GLN A 66 13.566 -12.255 -12.186 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.009 -13.170 -12.769 1.00 0.00 O ATOM 358 NE2 GLN A 66 12.958 -11.439 -11.329 1.00 0.00 N ATOM 0 H GLN A 66 16.096 -12.087 -10.076 1.00 0.00 H new ATOM 0 HA GLN A 66 14.693 -14.420 -11.004 1.00 0.00 H new ATOM 0 HB2 GLN A 66 16.946 -12.982 -12.419 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.626 -13.896 -13.121 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.387 -11.239 -11.633 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.201 -11.477 -13.359 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.484 -10.692 -10.875 1.00 0.00 H new ATOM 0 HE22 GLN A 66 11.966 -11.560 -11.126 1.00 0.00 H new