USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=18 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 58 LYS NZ :NH3+ -176:sc= 0.843 (180deg=0.267) USER MOD Set 1.2: A 63 SER OG : rot 180:sc= 0.476 USER MOD Set 2.1: A 38 CYS SG : rot -65:sc= -1.22 USER MOD Set 2.2: A 39 CYS SG : rot 123:sc= -3.69! USER MOD Set 2.3: A 41 CYS SG : rot 104:sc= -0.908 USER MOD Set 2.4: A 42 CYS SG : rot 11:sc=-0.00399 USER MOD Set 2.5: A 46 CYS SG : rot 180:sc= -0.894 USER MOD Set 2.6: A 49 CYS SG : rot -97:sc= -1.94! USER MOD Set 2.7: A 53 CYS SG : rot 2:sc= -0.0111 USER MOD Set 2.8: A 55 CYS SG : rot 156:sc= 0.709 USER MOD Set 2.9: A 60 CYS SG : rot 88:sc= 0.124 USER MOD Set 2.10: A 64 CYS SG : rot 85:sc= -4.66! USER MOD Set 2.11: A 65 CYS SG : rot 78:sc= -5.15! USER MOD Set 2.12: A 66 GLN : amide:sc= -2.69! X(o=-20!,f=-21) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0271 USER MOD Single : A 47 THR OG1 : rot -85:sc= 0.211 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.735 -4.735 -4.259 1.00 0.00 N ATOM 13 CA CYS A 38 6.042 -4.566 -3.648 1.00 0.00 C ATOM 14 C CYS A 38 6.947 -3.835 -4.643 1.00 0.00 C ATOM 15 O CYS A 38 7.765 -2.993 -4.281 1.00 0.00 O ATOM 16 CB CYS A 38 6.639 -5.905 -3.212 1.00 0.00 C ATOM 17 SG CYS A 38 8.245 -5.783 -2.344 1.00 0.00 S ATOM 0 HA CYS A 38 5.947 -3.971 -2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.926 -6.409 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.765 -6.535 -4.093 1.00 0.00 H new ATOM 0 HG CYS A 38 9.145 -5.319 -3.159 1.00 0.00 H new ATOM 22 N CYS A 39 6.776 -4.183 -5.920 1.00 0.00 N ATOM 23 CA CYS A 39 7.551 -3.584 -6.989 1.00 0.00 C ATOM 24 C CYS A 39 7.005 -4.040 -8.333 1.00 0.00 C ATOM 25 O CYS A 39 6.619 -5.203 -8.453 1.00 0.00 O ATOM 26 CB CYS A 39 9.017 -3.980 -6.837 1.00 0.00 C ATOM 27 SG CYS A 39 9.105 -5.750 -6.468 1.00 0.00 S ATOM 0 H CYS A 39 6.101 -4.882 -6.232 1.00 0.00 H new ATOM 0 HA CYS A 39 7.476 -2.498 -6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.565 -3.757 -7.752 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.483 -3.404 -6.038 1.00 0.00 H new ATOM 0 HG CYS A 39 9.833 -6.345 -7.366 1.00 0.00 H new ATOM 32 N PRO A 40 6.978 -3.114 -9.329 1.00 0.00 N ATOM 33 CA PRO A 40 6.474 -3.450 -10.650 1.00 0.00 C ATOM 34 C PRO A 40 7.483 -4.301 -11.422 1.00 0.00 C ATOM 35 O PRO A 40 7.372 -4.453 -12.638 1.00 0.00 O ATOM 36 CB PRO A 40 6.194 -2.112 -11.315 1.00 0.00 C ATOM 37 CG PRO A 40 6.983 -1.080 -10.526 1.00 0.00 C ATOM 38 CD PRO A 40 7.426 -1.729 -9.225 1.00 0.00 C ATOM 0 HA PRO A 40 5.571 -4.059 -10.613 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.502 -2.124 -12.360 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.128 -1.884 -11.300 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.847 -0.741 -11.097 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.369 -0.202 -10.325 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.507 -1.671 -9.102 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.980 -1.232 -8.363 1.00 0.00 H new ATOM 46 N CYS A 41 8.446 -4.835 -10.684 1.00 0.00 N ATOM 47 CA CYS A 41 9.474 -5.669 -11.285 1.00 0.00 C ATOM 48 C CYS A 41 9.400 -7.057 -10.647 1.00 0.00 C ATOM 49 O CYS A 41 10.321 -7.860 -10.791 1.00 0.00 O ATOM 50 CB CYS A 41 10.864 -5.046 -11.138 1.00 0.00 C ATOM 51 SG CYS A 41 11.389 -4.740 -9.412 1.00 0.00 S ATOM 0 H CYS A 41 8.536 -4.706 -9.676 1.00 0.00 H new ATOM 0 HA CYS A 41 9.297 -5.754 -12.357 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.593 -5.702 -11.614 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.883 -4.101 -11.682 1.00 0.00 H new ATOM 0 HG CYS A 41 12.244 -5.650 -9.051 1.00 0.00 H new ATOM 56 N CYS A 42 8.297 -7.298 -9.955 1.00 0.00 N ATOM 57 CA CYS A 42 8.091 -8.576 -9.295 1.00 0.00 C ATOM 58 C CYS A 42 6.589 -8.764 -9.072 1.00 0.00 C ATOM 59 O CYS A 42 5.835 -7.793 -9.042 1.00 0.00 O ATOM 60 CB CYS A 42 8.878 -8.669 -7.986 1.00 0.00 C ATOM 61 SG CYS A 42 10.696 -8.751 -8.188 1.00 0.00 S ATOM 0 H CYS A 42 7.536 -6.630 -9.837 1.00 0.00 H new ATOM 0 HA CYS A 42 8.467 -9.380 -9.927 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.634 -7.804 -7.369 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.547 -9.553 -7.441 1.00 0.00 H new ATOM 0 HG CYS A 42 11.008 -8.484 -9.421 1.00 0.00 H new ATOM 66 N PRO A 43 6.189 -10.055 -8.915 1.00 0.00 N ATOM 67 CA PRO A 43 4.791 -10.384 -8.696 1.00 0.00 C ATOM 68 C PRO A 43 4.366 -10.044 -7.266 1.00 0.00 C ATOM 69 O PRO A 43 5.200 -9.693 -6.433 1.00 0.00 O ATOM 70 CB PRO A 43 4.681 -11.866 -9.011 1.00 0.00 C ATOM 71 CG PRO A 43 6.099 -12.413 -8.944 1.00 0.00 C ATOM 72 CD PRO A 43 7.054 -11.231 -8.944 1.00 0.00 C ATOM 0 HA PRO A 43 4.119 -9.805 -9.329 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.033 -12.371 -8.294 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.248 -12.024 -9.999 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.235 -13.013 -8.044 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.298 -13.064 -9.795 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.716 -11.257 -8.078 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.688 -11.234 -9.831 1.00 0.00 H new ATOM 80 N SER A 44 3.068 -10.159 -7.025 1.00 0.00 N ATOM 81 CA SER A 44 2.521 -9.867 -5.710 1.00 0.00 C ATOM 82 C SER A 44 2.870 -10.995 -4.738 1.00 0.00 C ATOM 83 O SER A 44 1.983 -11.587 -4.124 1.00 0.00 O ATOM 84 CB SER A 44 1.005 -9.671 -5.775 1.00 0.00 C ATOM 85 OG SER A 44 0.386 -10.590 -6.671 1.00 0.00 O ATOM 0 H SER A 44 2.379 -10.450 -7.718 1.00 0.00 H new ATOM 0 HA SER A 44 2.964 -8.937 -5.353 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.580 -9.794 -4.779 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.784 -8.652 -6.092 1.00 0.00 H new ATOM 0 HG SER A 44 -0.581 -10.434 -6.683 1.00 0.00 H new ATOM 91 N GLY A 45 4.164 -11.260 -4.627 1.00 0.00 N ATOM 92 CA GLY A 45 4.640 -12.308 -3.739 1.00 0.00 C ATOM 93 C GLY A 45 6.168 -12.317 -3.672 1.00 0.00 C ATOM 94 O GLY A 45 6.759 -11.658 -2.819 1.00 0.00 O ATOM 0 H GLY A 45 4.897 -10.767 -5.137 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.229 -12.158 -2.740 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.282 -13.276 -4.089 1.00 0.00 H new ATOM 98 N CYS A 46 6.763 -13.071 -4.584 1.00 0.00 N ATOM 99 CA CYS A 46 8.211 -13.175 -4.640 1.00 0.00 C ATOM 100 C CYS A 46 8.734 -13.371 -3.215 1.00 0.00 C ATOM 101 O CYS A 46 8.920 -12.403 -2.480 1.00 0.00 O ATOM 102 CB CYS A 46 8.841 -11.955 -5.316 1.00 0.00 C ATOM 103 SG CYS A 46 10.641 -12.087 -5.615 1.00 0.00 S ATOM 0 H CYS A 46 6.269 -13.616 -5.290 1.00 0.00 H new ATOM 0 HA CYS A 46 8.493 -14.032 -5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.340 -11.786 -6.269 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.653 -11.077 -4.698 1.00 0.00 H new ATOM 0 HG CYS A 46 11.066 -11.002 -6.191 1.00 0.00 H new ATOM 108 N THR A 47 8.957 -14.631 -2.869 1.00 0.00 N ATOM 109 CA THR A 47 9.453 -14.966 -1.546 1.00 0.00 C ATOM 110 C THR A 47 10.704 -14.146 -1.223 1.00 0.00 C ATOM 111 O THR A 47 11.040 -13.955 -0.054 1.00 0.00 O ATOM 112 CB THR A 47 9.690 -16.477 -1.498 1.00 0.00 C ATOM 113 OG1 THR A 47 9.354 -16.922 -2.809 1.00 0.00 O ATOM 114 CG2 THR A 47 8.689 -17.198 -0.593 1.00 0.00 C ATOM 0 H THR A 47 8.803 -15.431 -3.482 1.00 0.00 H new ATOM 0 HA THR A 47 8.726 -14.711 -0.775 1.00 0.00 H new ATOM 0 HB THR A 47 10.703 -16.675 -1.149 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.388 -17.078 -2.864 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.902 -18.267 -0.595 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.774 -16.813 0.423 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.677 -17.029 -0.962 1.00 0.00 H new ATOM 122 N LYS A 48 11.358 -13.683 -2.277 1.00 0.00 N ATOM 123 CA LYS A 48 12.564 -12.887 -2.120 1.00 0.00 C ATOM 124 C LYS A 48 12.193 -11.509 -1.569 1.00 0.00 C ATOM 125 O LYS A 48 12.861 -10.955 -0.700 1.00 0.00 O ATOM 126 CB LYS A 48 13.345 -12.833 -3.434 1.00 0.00 C ATOM 127 CG LYS A 48 14.561 -13.762 -3.387 1.00 0.00 C ATOM 128 CD LYS A 48 15.781 -13.100 -4.032 1.00 0.00 C ATOM 129 CE LYS A 48 16.591 -14.114 -4.842 1.00 0.00 C ATOM 130 NZ LYS A 48 18.041 -13.856 -4.695 1.00 0.00 N ATOM 0 H LYS A 48 11.076 -13.844 -3.244 1.00 0.00 H new ATOM 0 HA LYS A 48 13.234 -13.350 -1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.695 -13.121 -4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.671 -11.811 -3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.787 -14.019 -2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.332 -14.694 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.457 -12.286 -4.681 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.411 -12.660 -3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.360 -15.125 -4.506 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.310 -14.056 -5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.576 -14.553 -5.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.260 -12.899 -5.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 18.308 -13.935 -3.693 1.00 0.00 H new ATOM 144 N CYS A 49 11.097 -10.964 -2.103 1.00 0.00 N ATOM 145 CA CYS A 49 10.607 -9.664 -1.690 1.00 0.00 C ATOM 146 C CYS A 49 9.711 -9.821 -0.471 1.00 0.00 C ATOM 147 O CYS A 49 9.320 -8.810 0.111 1.00 0.00 O ATOM 148 CB CYS A 49 9.844 -9.020 -2.844 1.00 0.00 C ATOM 149 SG CYS A 49 11.035 -8.239 -3.962 1.00 0.00 S ATOM 0 H CYS A 49 10.535 -11.413 -2.826 1.00 0.00 H new ATOM 0 HA CYS A 49 11.444 -9.019 -1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.261 -9.771 -3.377 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.140 -8.280 -2.465 1.00 0.00 H new ATOM 0 HG CYS A 49 11.123 -6.972 -3.686 1.00 0.00 H new ATOM 154 N ALA A 50 9.406 -11.060 -0.111 1.00 0.00 N ATOM 155 CA ALA A 50 8.556 -11.316 1.040 1.00 0.00 C ATOM 156 C ALA A 50 9.336 -11.017 2.321 1.00 0.00 C ATOM 157 O ALA A 50 8.802 -10.408 3.249 1.00 0.00 O ATOM 158 CB ALA A 50 8.051 -12.759 0.989 1.00 0.00 C ATOM 0 H ALA A 50 9.732 -11.896 -0.596 1.00 0.00 H new ATOM 0 HA ALA A 50 7.683 -10.663 1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.413 -12.952 1.852 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.479 -12.912 0.074 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.900 -13.442 1.005 1.00 0.00 H new ATOM 164 N SER A 51 10.585 -11.458 2.333 1.00 0.00 N ATOM 165 CA SER A 51 11.444 -11.243 3.486 1.00 0.00 C ATOM 166 C SER A 51 12.091 -9.860 3.407 1.00 0.00 C ATOM 167 O SER A 51 12.878 -9.489 4.277 1.00 0.00 O ATOM 168 CB SER A 51 12.518 -12.329 3.581 1.00 0.00 C ATOM 169 OG SER A 51 12.582 -12.905 4.882 1.00 0.00 O ATOM 0 H SER A 51 11.023 -11.963 1.563 1.00 0.00 H new ATOM 0 HA SER A 51 10.830 -11.297 4.385 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.310 -13.109 2.849 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.488 -11.903 3.325 1.00 0.00 H new ATOM 0 HG SER A 51 13.278 -13.595 4.901 1.00 0.00 H new ATOM 175 N GLY A 52 11.738 -9.136 2.356 1.00 0.00 N ATOM 176 CA GLY A 52 12.275 -7.801 2.152 1.00 0.00 C ATOM 177 C GLY A 52 12.637 -7.574 0.682 1.00 0.00 C ATOM 178 O GLY A 52 13.422 -8.330 0.109 1.00 0.00 O ATOM 0 H GLY A 52 11.086 -9.448 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.543 -7.058 2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.159 -7.662 2.774 1.00 0.00 H new ATOM 182 N CYS A 53 12.049 -6.531 0.115 1.00 0.00 N ATOM 183 CA CYS A 53 12.300 -6.196 -1.276 1.00 0.00 C ATOM 184 C CYS A 53 13.810 -6.237 -1.515 1.00 0.00 C ATOM 185 O CYS A 53 14.544 -5.377 -1.031 1.00 0.00 O ATOM 186 CB CYS A 53 11.700 -4.838 -1.647 1.00 0.00 C ATOM 187 SG CYS A 53 11.733 -4.448 -3.435 1.00 0.00 S ATOM 0 H CYS A 53 11.400 -5.907 0.594 1.00 0.00 H new ATOM 0 HA CYS A 53 11.811 -6.925 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.667 -4.806 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.240 -4.059 -1.109 1.00 0.00 H new ATOM 0 HG CYS A 53 12.238 -5.452 -4.089 1.00 0.00 H new ATOM 192 N VAL A 54 14.231 -7.247 -2.263 1.00 0.00 N ATOM 193 CA VAL A 54 15.642 -7.412 -2.572 1.00 0.00 C ATOM 194 C VAL A 54 15.995 -6.556 -3.790 1.00 0.00 C ATOM 195 O VAL A 54 17.120 -6.562 -4.284 1.00 0.00 O ATOM 196 CB VAL A 54 15.964 -8.894 -2.770 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.148 -9.765 -1.813 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.737 -9.316 -4.224 1.00 0.00 C ATOM 0 H VAL A 54 13.620 -7.959 -2.664 1.00 0.00 H new ATOM 0 HA VAL A 54 16.258 -7.067 -1.742 1.00 0.00 H new ATOM 0 HB VAL A 54 17.019 -9.041 -2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.396 -10.814 -1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.381 -9.491 -0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.085 -9.611 -1.998 1.00 0.00 H new ATOM 0 HG21 VAL A 54 15.973 -10.374 -4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.695 -9.146 -4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.381 -8.729 -4.878 1.00 0.00 H new ATOM 208 N CYS A 55 14.995 -5.810 -4.266 1.00 0.00 N ATOM 209 CA CYS A 55 15.164 -4.940 -5.412 1.00 0.00 C ATOM 210 C CYS A 55 15.725 -3.601 -4.959 1.00 0.00 C ATOM 211 O CYS A 55 16.136 -2.812 -5.808 1.00 0.00 O ATOM 212 CB CYS A 55 13.820 -4.757 -6.113 1.00 0.00 C ATOM 213 SG CYS A 55 12.942 -6.339 -6.107 1.00 0.00 S ATOM 0 H CYS A 55 14.057 -5.798 -3.866 1.00 0.00 H new ATOM 0 HA CYS A 55 15.866 -5.387 -6.116 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.229 -3.995 -5.604 1.00 0.00 H new ATOM 0 HB3 CYS A 55 13.971 -4.413 -7.136 1.00 0.00 H new ATOM 0 HG CYS A 55 11.663 -6.126 -6.205 1.00 0.00 H new ATOM 218 N LYS A 56 15.733 -3.370 -3.654 1.00 0.00 N ATOM 219 CA LYS A 56 16.248 -2.121 -3.119 1.00 0.00 C ATOM 220 C LYS A 56 17.752 -2.038 -3.386 1.00 0.00 C ATOM 221 O LYS A 56 18.325 -0.949 -3.392 1.00 0.00 O ATOM 222 CB LYS A 56 15.877 -1.979 -1.641 1.00 0.00 C ATOM 223 CG LYS A 56 15.363 -0.570 -1.338 1.00 0.00 C ATOM 224 CD LYS A 56 16.031 0.000 -0.085 1.00 0.00 C ATOM 225 CE LYS A 56 15.389 1.328 0.322 1.00 0.00 C ATOM 226 NZ LYS A 56 16.396 2.414 0.315 1.00 0.00 N ATOM 0 H LYS A 56 15.391 -4.026 -2.952 1.00 0.00 H new ATOM 0 HA LYS A 56 15.787 -1.272 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.113 -2.712 -1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.748 -2.193 -1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 56 15.559 0.083 -2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.282 -0.595 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 56 15.947 -0.715 0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 56 17.095 0.148 -0.271 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.578 1.572 -0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.950 1.237 1.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.944 3.308 0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 17.157 2.187 0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 16.796 2.511 -0.640 1.00 0.00 H new ATOM 240 N GLY A 57 18.349 -3.202 -3.600 1.00 0.00 N ATOM 241 CA GLY A 57 19.775 -3.274 -3.866 1.00 0.00 C ATOM 242 C GLY A 57 20.077 -2.939 -5.328 1.00 0.00 C ATOM 243 O GLY A 57 20.602 -1.867 -5.628 1.00 0.00 O ATOM 0 H GLY A 57 17.870 -4.103 -3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.306 -2.581 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.142 -4.274 -3.635 1.00 0.00 H new ATOM 247 N LYS A 58 19.732 -3.875 -6.200 1.00 0.00 N ATOM 248 CA LYS A 58 19.960 -3.693 -7.624 1.00 0.00 C ATOM 249 C LYS A 58 18.618 -3.727 -8.359 1.00 0.00 C ATOM 250 O LYS A 58 17.569 -3.885 -7.736 1.00 0.00 O ATOM 251 CB LYS A 58 20.971 -4.718 -8.141 1.00 0.00 C ATOM 252 CG LYS A 58 20.423 -6.141 -8.015 1.00 0.00 C ATOM 253 CD LYS A 58 21.508 -7.176 -8.314 1.00 0.00 C ATOM 254 CE LYS A 58 22.522 -7.254 -7.170 1.00 0.00 C ATOM 255 NZ LYS A 58 22.106 -8.269 -6.177 1.00 0.00 N ATOM 0 H LYS A 58 19.296 -4.762 -5.948 1.00 0.00 H new ATOM 0 HA LYS A 58 20.405 -2.717 -7.817 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.207 -4.507 -9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.901 -4.632 -7.579 1.00 0.00 H new ATOM 0 HG2 LYS A 58 20.035 -6.297 -7.009 1.00 0.00 H new ATOM 0 HG3 LYS A 58 19.588 -6.275 -8.703 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.051 -8.154 -8.467 1.00 0.00 H new ATOM 0 HD3 LYS A 58 22.019 -6.915 -9.241 1.00 0.00 H new ATOM 0 HE2 LYS A 58 23.506 -7.505 -7.565 1.00 0.00 H new ATOM 0 HE3 LYS A 58 22.611 -6.280 -6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 22.768 -8.262 -5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 21.148 -8.050 -5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 22.110 -9.210 -6.620 1.00 0.00 H new ATOM 269 N THR A 59 18.696 -3.577 -9.673 1.00 0.00 N ATOM 270 CA THR A 59 17.501 -3.589 -10.499 1.00 0.00 C ATOM 271 C THR A 59 16.650 -4.823 -10.188 1.00 0.00 C ATOM 272 O THR A 59 15.790 -4.782 -9.309 1.00 0.00 O ATOM 273 CB THR A 59 17.938 -3.507 -11.963 1.00 0.00 C ATOM 274 OG1 THR A 59 17.935 -2.111 -12.248 1.00 0.00 O ATOM 275 CG2 THR A 59 16.893 -4.085 -12.920 1.00 0.00 C ATOM 0 H THR A 59 19.568 -3.447 -10.186 1.00 0.00 H new ATOM 0 HA THR A 59 16.864 -2.731 -10.285 1.00 0.00 H new ATOM 0 HB THR A 59 18.880 -4.040 -12.091 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.208 -1.966 -13.178 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.253 -4.002 -13.945 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.721 -5.134 -12.680 1.00 0.00 H new ATOM 0 HG23 THR A 59 15.960 -3.531 -12.817 1.00 0.00 H new ATOM 283 N CYS A 60 16.920 -5.890 -10.926 1.00 0.00 N ATOM 284 CA CYS A 60 16.189 -7.132 -10.739 1.00 0.00 C ATOM 285 C CYS A 60 16.691 -8.143 -11.772 1.00 0.00 C ATOM 286 O CYS A 60 16.013 -8.414 -12.761 1.00 0.00 O ATOM 287 CB CYS A 60 14.677 -6.920 -10.836 1.00 0.00 C ATOM 288 SG CYS A 60 13.691 -7.848 -9.606 1.00 0.00 S ATOM 0 H CYS A 60 17.634 -5.920 -11.654 1.00 0.00 H new ATOM 0 HA CYS A 60 16.371 -7.517 -9.736 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.465 -5.857 -10.723 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.348 -7.206 -11.835 1.00 0.00 H new ATOM 0 HG CYS A 60 13.578 -7.143 -8.520 1.00 0.00 H new ATOM 293 N ASP A 61 17.876 -8.675 -11.505 1.00 0.00 N ATOM 294 CA ASP A 61 18.476 -9.651 -12.399 1.00 0.00 C ATOM 295 C ASP A 61 18.683 -10.966 -11.646 1.00 0.00 C ATOM 296 O ASP A 61 18.152 -11.150 -10.552 1.00 0.00 O ATOM 297 CB ASP A 61 19.840 -9.173 -12.901 1.00 0.00 C ATOM 298 CG ASP A 61 20.910 -9.023 -11.818 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.830 -8.023 -11.073 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.786 -9.914 -11.760 1.00 0.00 O ATOM 0 H ASP A 61 18.436 -8.448 -10.683 1.00 0.00 H new ATOM 0 HA ASP A 61 17.807 -9.786 -13.249 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.201 -9.876 -13.652 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.711 -8.212 -13.399 1.00 0.00 H new ATOM 305 N THR A 62 19.457 -11.848 -12.261 1.00 0.00 N ATOM 306 CA THR A 62 19.742 -13.141 -11.663 1.00 0.00 C ATOM 307 C THR A 62 20.292 -12.963 -10.246 1.00 0.00 C ATOM 308 O THR A 62 20.197 -13.870 -9.422 1.00 0.00 O ATOM 309 CB THR A 62 20.694 -13.894 -12.594 1.00 0.00 C ATOM 310 OG1 THR A 62 19.911 -14.979 -13.086 1.00 0.00 O ATOM 311 CG2 THR A 62 21.837 -14.573 -11.838 1.00 0.00 C ATOM 0 H THR A 62 19.896 -11.692 -13.168 1.00 0.00 H new ATOM 0 HA THR A 62 18.835 -13.735 -11.554 1.00 0.00 H new ATOM 0 HB THR A 62 21.106 -13.202 -13.329 1.00 0.00 H new ATOM 0 HG1 THR A 62 20.450 -15.520 -13.700 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.483 -15.093 -12.545 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.417 -13.821 -11.303 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.427 -15.290 -11.126 1.00 0.00 H new ATOM 319 N SER A 63 20.854 -11.787 -10.007 1.00 0.00 N ATOM 320 CA SER A 63 21.419 -11.480 -8.705 1.00 0.00 C ATOM 321 C SER A 63 20.379 -10.765 -7.838 1.00 0.00 C ATOM 322 O SER A 63 20.700 -10.267 -6.761 1.00 0.00 O ATOM 323 CB SER A 63 22.677 -10.620 -8.839 1.00 0.00 C ATOM 324 OG SER A 63 23.345 -10.450 -7.591 1.00 0.00 O ATOM 0 H SER A 63 20.930 -11.036 -10.693 1.00 0.00 H new ATOM 0 HA SER A 63 21.701 -12.418 -8.226 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.357 -11.082 -9.554 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.407 -9.644 -9.241 1.00 0.00 H new ATOM 0 HG SER A 63 24.143 -9.897 -7.720 1.00 0.00 H new ATOM 330 N CYS A 64 19.154 -10.737 -8.343 1.00 0.00 N ATOM 331 CA CYS A 64 18.065 -10.093 -7.629 1.00 0.00 C ATOM 332 C CYS A 64 16.757 -10.777 -8.030 1.00 0.00 C ATOM 333 O CYS A 64 16.200 -10.542 -9.098 1.00 0.00 O ATOM 334 CB CYS A 64 18.027 -8.587 -7.897 1.00 0.00 C ATOM 335 SG CYS A 64 16.864 -7.648 -6.840 1.00 0.00 S ATOM 0 H CYS A 64 18.892 -11.150 -9.238 1.00 0.00 H new ATOM 0 HA CYS A 64 18.216 -10.201 -6.555 1.00 0.00 H new ATOM 0 HB2 CYS A 64 19.030 -8.182 -7.759 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.759 -8.425 -8.941 1.00 0.00 H new ATOM 0 HG CYS A 64 17.443 -7.352 -5.714 1.00 0.00 H new ATOM 340 N CYS A 65 16.275 -11.640 -7.132 1.00 0.00 N ATOM 341 CA CYS A 65 15.043 -12.371 -7.355 1.00 0.00 C ATOM 342 C CYS A 65 15.243 -13.378 -8.479 1.00 0.00 C ATOM 343 O CYS A 65 14.970 -14.558 -8.273 1.00 0.00 O ATOM 344 CB CYS A 65 13.925 -11.391 -7.697 1.00 0.00 C ATOM 345 SG CYS A 65 13.873 -10.104 -6.424 1.00 0.00 S ATOM 0 H CYS A 65 16.728 -11.844 -6.241 1.00 0.00 H new ATOM 0 HA CYS A 65 14.765 -12.913 -6.451 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.099 -10.947 -8.677 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.969 -11.911 -7.748 1.00 0.00 H new ATOM 0 HG CYS A 65 14.825 -9.245 -6.637 1.00 0.00 H new ATOM 350 N GLN A 66 15.706 -12.904 -9.626 1.00 0.00 N ATOM 351 CA GLN A 66 15.931 -13.782 -10.762 1.00 0.00 C ATOM 352 C GLN A 66 17.052 -14.776 -10.451 1.00 0.00 C ATOM 353 O GLN A 66 17.216 -15.772 -11.153 1.00 0.00 O ATOM 354 CB GLN A 66 16.248 -12.976 -12.024 1.00 0.00 C ATOM 355 CG GLN A 66 15.453 -11.670 -12.053 1.00 0.00 C ATOM 356 CD GLN A 66 14.009 -11.895 -11.599 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.392 -12.907 -11.887 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.509 -10.898 -10.875 1.00 0.00 N ATOM 0 H GLN A 66 15.932 -11.923 -9.793 1.00 0.00 H new ATOM 0 HA GLN A 66 15.016 -14.343 -10.949 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.315 -12.757 -12.062 1.00 0.00 H new ATOM 0 HB3 GLN A 66 16.013 -13.569 -12.908 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.931 -10.935 -11.405 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.460 -11.258 -13.062 1.00 0.00 H new ATOM 0 HE21 GLN A 66 14.082 -10.079 -10.671 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.553 -10.952 -10.524 1.00 0.00 H new