USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=17 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 -73:sc= -1.47 USER MOD Set 1.2: A 39 CYS SG : rot -175:sc= -2.64! USER MOD Set 1.3: A 41 CYS SG : rot 105:sc= -0.179 USER MOD Set 1.4: A 42 CYS SG : rot 21:sc= 0.362 USER MOD Set 1.5: A 46 CYS SG : rot 170:sc= -0.822 USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= -1.95! USER MOD Set 1.7: A 53 CYS SG : rot 16:sc= -0.332 USER MOD Set 1.8: A 55 CYS SG : rot -90:sc= 1.04 USER MOD Set 1.9: A 60 CYS SG : rot -150:sc= 0.125 USER MOD Set 1.10: A 64 CYS SG : rot 74:sc= -8.09! USER MOD Set 1.11: A 65 CYS SG : rot 161:sc= -4.17! USER MOD Set 1.12: A 66 GLN : amide:sc= -5.78! C(o=-24!,f=-29!) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0266 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0062 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 58 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 Single : A 63 SER OG : rot -46:sc= 0.132 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.845 -4.278 -4.191 1.00 0.00 N ATOM 13 CA CYS A 38 6.229 -4.167 -3.764 1.00 0.00 C ATOM 14 C CYS A 38 7.012 -3.436 -4.857 1.00 0.00 C ATOM 15 O CYS A 38 7.388 -2.275 -4.722 1.00 0.00 O ATOM 16 CB CYS A 38 6.835 -5.536 -3.446 1.00 0.00 C ATOM 17 SG CYS A 38 8.476 -5.480 -2.640 1.00 0.00 S ATOM 0 HA CYS A 38 6.281 -3.596 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.147 -6.081 -2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.920 -6.104 -4.372 1.00 0.00 H new ATOM 0 HG CYS A 38 9.374 -5.122 -3.509 1.00 0.00 H new ATOM 22 N CYS A 39 7.251 -4.155 -5.957 1.00 0.00 N ATOM 23 CA CYS A 39 7.977 -3.611 -7.087 1.00 0.00 C ATOM 24 C CYS A 39 7.398 -4.165 -8.380 1.00 0.00 C ATOM 25 O CYS A 39 7.029 -5.339 -8.408 1.00 0.00 O ATOM 26 CB CYS A 39 9.456 -3.966 -6.957 1.00 0.00 C ATOM 27 SG CYS A 39 9.604 -5.752 -6.702 1.00 0.00 S ATOM 0 H CYS A 39 6.946 -5.121 -6.080 1.00 0.00 H new ATOM 0 HA CYS A 39 7.880 -2.525 -7.104 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.997 -3.666 -7.855 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.902 -3.427 -6.121 1.00 0.00 H new ATOM 0 HG CYS A 39 10.849 -6.057 -6.483 1.00 0.00 H new ATOM 32 N PRO A 40 7.327 -3.310 -9.434 1.00 0.00 N ATOM 33 CA PRO A 40 6.789 -3.741 -10.713 1.00 0.00 C ATOM 34 C PRO A 40 7.789 -4.630 -11.457 1.00 0.00 C ATOM 35 O PRO A 40 7.645 -4.862 -12.656 1.00 0.00 O ATOM 36 CB PRO A 40 6.467 -2.456 -11.458 1.00 0.00 C ATOM 37 CG PRO A 40 7.263 -1.362 -10.764 1.00 0.00 C ATOM 38 CD PRO A 40 7.755 -1.914 -9.436 1.00 0.00 C ATOM 0 HA PRO A 40 5.897 -4.358 -10.608 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.744 -2.534 -12.509 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.399 -2.243 -11.425 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.104 -1.051 -11.383 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.642 -0.481 -10.604 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.838 -1.832 -9.350 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.326 -1.367 -8.596 1.00 0.00 H new ATOM 46 N CYS A 41 8.780 -5.101 -10.714 1.00 0.00 N ATOM 47 CA CYS A 41 9.803 -5.958 -11.288 1.00 0.00 C ATOM 48 C CYS A 41 9.666 -7.351 -10.669 1.00 0.00 C ATOM 49 O CYS A 41 10.528 -8.207 -10.861 1.00 0.00 O ATOM 50 CB CYS A 41 11.205 -5.379 -11.087 1.00 0.00 C ATOM 51 SG CYS A 41 12.261 -6.313 -9.920 1.00 0.00 S ATOM 0 H CYS A 41 8.896 -4.905 -9.720 1.00 0.00 H new ATOM 0 HA CYS A 41 9.661 -6.025 -12.367 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.707 -5.335 -12.054 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.112 -4.354 -10.730 1.00 0.00 H new ATOM 0 HG CYS A 41 13.142 -6.999 -10.586 1.00 0.00 H new ATOM 56 N CYS A 42 8.575 -7.535 -9.939 1.00 0.00 N ATOM 57 CA CYS A 42 8.315 -8.808 -9.290 1.00 0.00 C ATOM 58 C CYS A 42 6.800 -9.016 -9.234 1.00 0.00 C ATOM 59 O CYS A 42 6.033 -8.065 -9.369 1.00 0.00 O ATOM 60 CB CYS A 42 8.953 -8.876 -7.901 1.00 0.00 C ATOM 61 SG CYS A 42 10.742 -9.258 -7.897 1.00 0.00 S ATOM 0 H CYS A 42 7.861 -6.823 -9.783 1.00 0.00 H new ATOM 0 HA CYS A 42 8.771 -9.613 -9.866 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.798 -7.921 -7.398 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.433 -9.633 -7.314 1.00 0.00 H new ATOM 0 HG CYS A 42 11.249 -8.974 -9.060 1.00 0.00 H new ATOM 66 N PRO A 43 6.404 -10.301 -9.027 1.00 0.00 N ATOM 67 CA PRO A 43 4.996 -10.647 -8.951 1.00 0.00 C ATOM 68 C PRO A 43 4.395 -10.212 -7.613 1.00 0.00 C ATOM 69 O PRO A 43 5.125 -9.879 -6.680 1.00 0.00 O ATOM 70 CB PRO A 43 4.948 -12.152 -9.161 1.00 0.00 C ATOM 71 CG PRO A 43 6.354 -12.657 -8.885 1.00 0.00 C ATOM 72 CD PRO A 43 7.285 -11.454 -8.863 1.00 0.00 C ATOM 0 HA PRO A 43 4.397 -10.133 -9.703 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.227 -12.617 -8.489 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.639 -12.395 -10.178 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.390 -13.185 -7.932 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.663 -13.365 -9.654 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.839 -11.399 -7.926 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.021 -11.508 -9.666 1.00 0.00 H new ATOM 80 N SER A 44 3.072 -10.228 -7.562 1.00 0.00 N ATOM 81 CA SER A 44 2.365 -9.838 -6.353 1.00 0.00 C ATOM 82 C SER A 44 2.580 -10.886 -5.260 1.00 0.00 C ATOM 83 O SER A 44 1.622 -11.474 -4.761 1.00 0.00 O ATOM 84 CB SER A 44 0.871 -9.653 -6.623 1.00 0.00 C ATOM 85 OG SER A 44 0.358 -10.657 -7.495 1.00 0.00 O ATOM 0 H SER A 44 2.470 -10.505 -8.338 1.00 0.00 H new ATOM 0 HA SER A 44 2.767 -8.882 -6.016 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.326 -9.679 -5.679 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.701 -8.670 -7.062 1.00 0.00 H new ATOM 0 HG SER A 44 -0.599 -10.505 -7.641 1.00 0.00 H new ATOM 91 N GLY A 45 3.845 -11.089 -4.920 1.00 0.00 N ATOM 92 CA GLY A 45 4.199 -12.057 -3.895 1.00 0.00 C ATOM 93 C GLY A 45 5.716 -12.145 -3.725 1.00 0.00 C ATOM 94 O GLY A 45 6.300 -11.404 -2.936 1.00 0.00 O ATOM 0 H GLY A 45 4.637 -10.600 -5.336 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.739 -11.774 -2.948 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.802 -13.036 -4.162 1.00 0.00 H new ATOM 98 N CYS A 46 6.312 -13.058 -4.478 1.00 0.00 N ATOM 99 CA CYS A 46 7.751 -13.254 -4.421 1.00 0.00 C ATOM 100 C CYS A 46 8.146 -13.481 -2.960 1.00 0.00 C ATOM 101 O CYS A 46 8.091 -12.558 -2.148 1.00 0.00 O ATOM 102 CB CYS A 46 8.506 -12.077 -5.041 1.00 0.00 C ATOM 103 SG CYS A 46 10.328 -12.248 -5.040 1.00 0.00 S ATOM 0 H CYS A 46 5.824 -13.671 -5.131 1.00 0.00 H new ATOM 0 HA CYS A 46 8.027 -14.128 -5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.168 -11.948 -6.069 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.240 -11.168 -4.501 1.00 0.00 H new ATOM 0 HG CYS A 46 10.852 -11.309 -5.771 1.00 0.00 H new ATOM 108 N THR A 47 8.537 -14.713 -2.671 1.00 0.00 N ATOM 109 CA THR A 47 8.942 -15.072 -1.322 1.00 0.00 C ATOM 110 C THR A 47 10.203 -14.304 -0.922 1.00 0.00 C ATOM 111 O THR A 47 10.497 -14.163 0.264 1.00 0.00 O ATOM 112 CB THR A 47 9.115 -16.592 -1.270 1.00 0.00 C ATOM 113 OG1 THR A 47 10.103 -16.863 -2.260 1.00 0.00 O ATOM 114 CG2 THR A 47 7.875 -17.338 -1.766 1.00 0.00 C ATOM 0 H THR A 47 8.582 -15.475 -3.347 1.00 0.00 H new ATOM 0 HA THR A 47 8.182 -14.791 -0.593 1.00 0.00 H new ATOM 0 HB THR A 47 9.338 -16.898 -0.248 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.278 -17.827 -2.292 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.050 -18.412 -1.709 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.019 -17.076 -1.144 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.671 -17.058 -2.800 1.00 0.00 H new ATOM 122 N LYS A 48 10.913 -13.827 -1.934 1.00 0.00 N ATOM 123 CA LYS A 48 12.136 -13.076 -1.702 1.00 0.00 C ATOM 124 C LYS A 48 11.782 -11.679 -1.189 1.00 0.00 C ATOM 125 O LYS A 48 12.379 -11.161 -0.249 1.00 0.00 O ATOM 126 CB LYS A 48 13.006 -13.067 -2.960 1.00 0.00 C ATOM 127 CG LYS A 48 14.174 -14.045 -2.825 1.00 0.00 C ATOM 128 CD LYS A 48 15.485 -13.399 -3.280 1.00 0.00 C ATOM 129 CE LYS A 48 16.396 -14.425 -3.958 1.00 0.00 C ATOM 130 NZ LYS A 48 17.446 -14.884 -3.023 1.00 0.00 N ATOM 0 H LYS A 48 10.665 -13.946 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 48 12.737 -13.556 -0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.401 -13.334 -3.827 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.388 -12.061 -3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.264 -14.368 -1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 48 13.978 -14.936 -3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.272 -12.584 -3.971 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.997 -12.964 -2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 48 15.806 -15.276 -4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.856 -13.984 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.055 -15.580 -3.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.020 -14.072 -2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.002 -15.324 -2.192 1.00 0.00 H new ATOM 144 N CYS A 49 10.782 -11.076 -1.837 1.00 0.00 N ATOM 145 CA CYS A 49 10.321 -9.751 -1.476 1.00 0.00 C ATOM 146 C CYS A 49 9.339 -9.851 -0.317 1.00 0.00 C ATOM 147 O CYS A 49 8.942 -8.815 0.213 1.00 0.00 O ATOM 148 CB CYS A 49 9.666 -9.092 -2.687 1.00 0.00 C ATOM 149 SG CYS A 49 10.965 -8.449 -3.771 1.00 0.00 S ATOM 0 H CYS A 49 10.279 -11.496 -2.619 1.00 0.00 H new ATOM 0 HA CYS A 49 11.166 -9.138 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.050 -9.814 -3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.007 -8.285 -2.368 1.00 0.00 H new ATOM 0 HG CYS A 49 10.424 -7.885 -4.810 1.00 0.00 H new ATOM 154 N ALA A 50 8.971 -11.071 0.047 1.00 0.00 N ATOM 155 CA ALA A 50 8.037 -11.274 1.141 1.00 0.00 C ATOM 156 C ALA A 50 8.700 -10.859 2.456 1.00 0.00 C ATOM 157 O ALA A 50 8.091 -10.167 3.271 1.00 0.00 O ATOM 158 CB ALA A 50 7.577 -12.733 1.156 1.00 0.00 C ATOM 0 H ALA A 50 9.303 -11.928 -0.396 1.00 0.00 H new ATOM 0 HA ALA A 50 7.151 -10.654 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.876 -12.885 1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.087 -12.970 0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.440 -13.385 1.290 1.00 0.00 H new ATOM 164 N SER A 51 9.938 -11.299 2.622 1.00 0.00 N ATOM 165 CA SER A 51 10.691 -10.981 3.824 1.00 0.00 C ATOM 166 C SER A 51 11.409 -9.641 3.653 1.00 0.00 C ATOM 167 O SER A 51 12.149 -9.212 4.537 1.00 0.00 O ATOM 168 CB SER A 51 11.698 -12.086 4.150 1.00 0.00 C ATOM 169 OG SER A 51 11.605 -12.509 5.508 1.00 0.00 O ATOM 0 H SER A 51 10.439 -11.873 1.944 1.00 0.00 H new ATOM 0 HA SER A 51 9.992 -10.906 4.657 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.527 -12.938 3.492 1.00 0.00 H new ATOM 0 HB3 SER A 51 12.708 -11.727 3.950 1.00 0.00 H new ATOM 0 HG SER A 51 12.262 -13.216 5.676 1.00 0.00 H new ATOM 175 N GLY A 52 11.167 -9.018 2.510 1.00 0.00 N ATOM 176 CA GLY A 52 11.781 -7.735 2.212 1.00 0.00 C ATOM 177 C GLY A 52 12.229 -7.668 0.750 1.00 0.00 C ATOM 178 O GLY A 52 12.782 -8.632 0.222 1.00 0.00 O ATOM 0 H GLY A 52 10.554 -9.378 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.072 -6.932 2.416 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.638 -7.577 2.866 1.00 0.00 H new ATOM 182 N CYS A 53 11.975 -6.521 0.139 1.00 0.00 N ATOM 183 CA CYS A 53 12.345 -6.315 -1.250 1.00 0.00 C ATOM 184 C CYS A 53 13.865 -6.449 -1.368 1.00 0.00 C ATOM 185 O CYS A 53 14.606 -5.613 -0.853 1.00 0.00 O ATOM 186 CB CYS A 53 11.848 -4.966 -1.775 1.00 0.00 C ATOM 187 SG CYS A 53 12.169 -4.668 -3.552 1.00 0.00 S ATOM 0 H CYS A 53 11.517 -5.724 0.581 1.00 0.00 H new ATOM 0 HA CYS A 53 11.865 -7.071 -1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.775 -4.896 -1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.319 -4.171 -1.197 1.00 0.00 H new ATOM 0 HG CYS A 53 12.460 -5.793 -4.135 1.00 0.00 H new ATOM 192 N VAL A 54 14.283 -7.506 -2.048 1.00 0.00 N ATOM 193 CA VAL A 54 15.701 -7.760 -2.240 1.00 0.00 C ATOM 194 C VAL A 54 16.183 -7.019 -3.488 1.00 0.00 C ATOM 195 O VAL A 54 17.340 -7.108 -3.891 1.00 0.00 O ATOM 196 CB VAL A 54 15.960 -9.266 -2.301 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.051 -10.018 -1.327 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.791 -9.794 -3.727 1.00 0.00 C ATOM 0 H VAL A 54 13.665 -8.197 -2.473 1.00 0.00 H new ATOM 0 HA VAL A 54 16.275 -7.380 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 54 16.993 -9.441 -1.999 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.255 -11.087 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.241 -9.672 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.008 -9.832 -1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 54 15.981 -10.867 -3.742 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.774 -9.600 -4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.498 -9.291 -4.387 1.00 0.00 H new ATOM 208 N CYS A 55 15.257 -6.275 -4.096 1.00 0.00 N ATOM 209 CA CYS A 55 15.550 -5.507 -5.290 1.00 0.00 C ATOM 210 C CYS A 55 16.175 -4.177 -4.901 1.00 0.00 C ATOM 211 O CYS A 55 16.662 -3.471 -5.782 1.00 0.00 O ATOM 212 CB CYS A 55 14.264 -5.292 -6.084 1.00 0.00 C ATOM 213 SG CYS A 55 13.285 -6.814 -6.028 1.00 0.00 S ATOM 0 H CYS A 55 14.293 -6.193 -3.772 1.00 0.00 H new ATOM 0 HA CYS A 55 16.258 -6.050 -5.916 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.696 -4.462 -5.665 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.497 -5.030 -7.116 1.00 0.00 H new ATOM 0 HG CYS A 55 13.608 -7.575 -7.031 1.00 0.00 H new ATOM 218 N LYS A 56 16.151 -3.861 -3.614 1.00 0.00 N ATOM 219 CA LYS A 56 16.720 -2.612 -3.139 1.00 0.00 C ATOM 220 C LYS A 56 18.230 -2.620 -3.380 1.00 0.00 C ATOM 221 O LYS A 56 18.932 -3.518 -2.915 1.00 0.00 O ATOM 222 CB LYS A 56 16.331 -2.366 -1.680 1.00 0.00 C ATOM 223 CG LYS A 56 15.705 -0.982 -1.503 1.00 0.00 C ATOM 224 CD LYS A 56 14.179 -1.056 -1.576 1.00 0.00 C ATOM 225 CE LYS A 56 13.570 0.334 -1.760 1.00 0.00 C ATOM 226 NZ LYS A 56 12.397 0.271 -2.661 1.00 0.00 N ATOM 0 H LYS A 56 15.746 -4.449 -2.886 1.00 0.00 H new ATOM 0 HA LYS A 56 16.312 -1.771 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.627 -3.131 -1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.213 -2.453 -1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 56 16.007 -0.563 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 56 16.077 -0.309 -2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.882 -1.699 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.790 -1.510 -0.665 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.272 0.738 -0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.317 1.013 -2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 11.995 1.224 -2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 12.691 -0.094 -3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.679 -0.361 -2.252 1.00 0.00 H new ATOM 240 N GLY A 57 18.688 -1.612 -4.108 1.00 0.00 N ATOM 241 CA GLY A 57 20.102 -1.492 -4.416 1.00 0.00 C ATOM 242 C GLY A 57 20.321 -1.302 -5.918 1.00 0.00 C ATOM 243 O GLY A 57 20.742 -0.233 -6.358 1.00 0.00 O ATOM 0 H GLY A 57 18.104 -0.870 -4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.526 -0.647 -3.873 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.629 -2.384 -4.078 1.00 0.00 H new ATOM 247 N LYS A 58 20.025 -2.356 -6.666 1.00 0.00 N ATOM 248 CA LYS A 58 20.186 -2.318 -8.109 1.00 0.00 C ATOM 249 C LYS A 58 18.895 -2.804 -8.773 1.00 0.00 C ATOM 250 O LYS A 58 17.892 -3.029 -8.098 1.00 0.00 O ATOM 251 CB LYS A 58 21.428 -3.105 -8.531 1.00 0.00 C ATOM 252 CG LYS A 58 21.203 -4.611 -8.377 1.00 0.00 C ATOM 253 CD LYS A 58 21.498 -5.065 -6.946 1.00 0.00 C ATOM 254 CE LYS A 58 22.899 -5.672 -6.841 1.00 0.00 C ATOM 255 NZ LYS A 58 23.288 -5.838 -5.422 1.00 0.00 N ATOM 0 H LYS A 58 19.675 -3.241 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 58 20.355 -1.296 -8.447 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.674 -2.875 -9.568 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.281 -2.797 -7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 58 20.173 -4.857 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 58 21.844 -5.151 -9.073 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.414 -4.217 -6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 58 20.755 -5.799 -6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 58 22.922 -6.638 -7.346 1.00 0.00 H new ATOM 0 HE3 LYS A 58 23.619 -5.030 -7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 24.241 -6.251 -5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 23.286 -4.911 -4.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 22.611 -6.469 -4.948 1.00 0.00 H new ATOM 269 N THR A 59 18.964 -2.952 -10.087 1.00 0.00 N ATOM 270 CA THR A 59 17.814 -3.407 -10.850 1.00 0.00 C ATOM 271 C THR A 59 17.205 -4.653 -10.206 1.00 0.00 C ATOM 272 O THR A 59 16.487 -4.554 -9.212 1.00 0.00 O ATOM 273 CB THR A 59 18.263 -3.629 -12.296 1.00 0.00 C ATOM 274 OG1 THR A 59 18.305 -2.317 -12.852 1.00 0.00 O ATOM 275 CG2 THR A 59 17.208 -4.355 -13.132 1.00 0.00 C ATOM 0 H THR A 59 19.798 -2.765 -10.643 1.00 0.00 H new ATOM 0 HA THR A 59 17.021 -2.660 -10.852 1.00 0.00 H new ATOM 0 HB THR A 59 19.190 -4.203 -12.304 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.589 -2.368 -13.789 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.577 -4.487 -14.149 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.003 -5.331 -12.691 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.291 -3.766 -13.152 1.00 0.00 H new ATOM 283 N CYS A 60 17.515 -5.797 -10.797 1.00 0.00 N ATOM 284 CA CYS A 60 17.007 -7.062 -10.293 1.00 0.00 C ATOM 285 C CYS A 60 16.817 -8.011 -11.477 1.00 0.00 C ATOM 286 O CYS A 60 15.750 -8.044 -12.086 1.00 0.00 O ATOM 287 CB CYS A 60 15.711 -6.875 -9.498 1.00 0.00 C ATOM 288 SG CYS A 60 14.709 -8.392 -9.299 1.00 0.00 S ATOM 0 H CYS A 60 18.112 -5.875 -11.620 1.00 0.00 H new ATOM 0 HA CYS A 60 17.726 -7.493 -9.596 1.00 0.00 H new ATOM 0 HB2 CYS A 60 15.960 -6.488 -8.510 1.00 0.00 H new ATOM 0 HB3 CYS A 60 15.104 -6.117 -9.993 1.00 0.00 H new ATOM 0 HG CYS A 60 13.452 -8.073 -9.213 1.00 0.00 H new ATOM 293 N ASP A 61 17.871 -8.760 -11.768 1.00 0.00 N ATOM 294 CA ASP A 61 17.834 -9.707 -12.869 1.00 0.00 C ATOM 295 C ASP A 61 18.935 -10.752 -12.674 1.00 0.00 C ATOM 296 O ASP A 61 20.118 -10.447 -12.817 1.00 0.00 O ATOM 297 CB ASP A 61 18.080 -9.007 -14.207 1.00 0.00 C ATOM 298 CG ASP A 61 19.492 -8.451 -14.397 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.112 -8.113 -13.366 1.00 0.00 O ATOM 300 OD2 ASP A 61 19.921 -8.378 -15.569 1.00 0.00 O ATOM 0 H ASP A 61 18.755 -8.730 -11.260 1.00 0.00 H new ATOM 0 HA ASP A 61 16.848 -10.171 -12.881 1.00 0.00 H new ATOM 0 HB2 ASP A 61 17.872 -9.712 -15.012 1.00 0.00 H new ATOM 0 HB3 ASP A 61 17.367 -8.189 -14.308 1.00 0.00 H new ATOM 305 N THR A 62 18.506 -11.964 -12.351 1.00 0.00 N ATOM 306 CA THR A 62 19.441 -13.055 -12.135 1.00 0.00 C ATOM 307 C THR A 62 20.342 -12.757 -10.935 1.00 0.00 C ATOM 308 O THR A 62 20.696 -13.660 -10.180 1.00 0.00 O ATOM 309 CB THR A 62 20.215 -13.279 -13.436 1.00 0.00 C ATOM 310 OG1 THR A 62 19.243 -13.814 -14.330 1.00 0.00 O ATOM 311 CG2 THR A 62 21.258 -14.392 -13.311 1.00 0.00 C ATOM 0 H THR A 62 17.524 -12.214 -12.234 1.00 0.00 H new ATOM 0 HA THR A 62 18.919 -13.979 -11.887 1.00 0.00 H new ATOM 0 HB THR A 62 20.706 -12.352 -13.731 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.659 -13.988 -15.200 1.00 0.00 H new ATOM 0 HG21 THR A 62 21.779 -14.511 -14.261 1.00 0.00 H new ATOM 0 HG22 THR A 62 21.976 -14.132 -12.533 1.00 0.00 H new ATOM 0 HG23 THR A 62 20.763 -15.327 -13.050 1.00 0.00 H new ATOM 319 N SER A 63 20.687 -11.485 -10.798 1.00 0.00 N ATOM 320 CA SER A 63 21.539 -11.055 -9.702 1.00 0.00 C ATOM 321 C SER A 63 20.685 -10.678 -8.491 1.00 0.00 C ATOM 322 O SER A 63 21.182 -10.076 -7.539 1.00 0.00 O ATOM 323 CB SER A 63 22.420 -9.875 -10.119 1.00 0.00 C ATOM 324 OG SER A 63 23.528 -9.698 -9.241 1.00 0.00 O ATOM 0 H SER A 63 20.392 -10.739 -11.427 1.00 0.00 H new ATOM 0 HA SER A 63 22.193 -11.884 -9.432 1.00 0.00 H new ATOM 0 HB2 SER A 63 22.784 -10.036 -11.134 1.00 0.00 H new ATOM 0 HB3 SER A 63 21.822 -8.964 -10.135 1.00 0.00 H new ATOM 0 HG SER A 63 23.220 -9.747 -8.312 1.00 0.00 H new ATOM 330 N CYS A 64 19.414 -11.046 -8.564 1.00 0.00 N ATOM 331 CA CYS A 64 18.486 -10.754 -7.485 1.00 0.00 C ATOM 332 C CYS A 64 17.561 -11.959 -7.307 1.00 0.00 C ATOM 333 O CYS A 64 17.971 -13.113 -7.404 1.00 0.00 O ATOM 334 CB CYS A 64 17.703 -9.466 -7.747 1.00 0.00 C ATOM 335 SG CYS A 64 17.103 -8.614 -6.242 1.00 0.00 S ATOM 0 H CYS A 64 19.005 -11.544 -9.355 1.00 0.00 H new ATOM 0 HA CYS A 64 19.039 -10.584 -6.561 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.337 -8.779 -8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 64 16.848 -9.700 -8.381 1.00 0.00 H new ATOM 0 HG CYS A 64 18.103 -8.040 -5.641 1.00 0.00 H new ATOM 340 N CYS A 65 16.287 -11.658 -7.043 1.00 0.00 N ATOM 341 CA CYS A 65 15.280 -12.682 -6.849 1.00 0.00 C ATOM 342 C CYS A 65 15.492 -13.801 -7.858 1.00 0.00 C ATOM 343 O CYS A 65 15.108 -14.934 -7.574 1.00 0.00 O ATOM 344 CB CYS A 65 13.893 -12.066 -7.004 1.00 0.00 C ATOM 345 SG CYS A 65 13.749 -10.666 -5.866 1.00 0.00 S ATOM 0 H CYS A 65 15.935 -10.704 -6.960 1.00 0.00 H new ATOM 0 HA CYS A 65 15.364 -13.101 -5.846 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.739 -11.735 -8.031 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.124 -12.808 -6.789 1.00 0.00 H new ATOM 0 HG CYS A 65 12.770 -9.898 -6.244 1.00 0.00 H new ATOM 350 N GLN A 66 16.085 -13.473 -8.997 1.00 0.00 N ATOM 351 CA GLN A 66 16.331 -14.468 -10.027 1.00 0.00 C ATOM 352 C GLN A 66 17.801 -14.893 -10.012 1.00 0.00 C ATOM 353 O GLN A 66 18.194 -15.808 -10.736 1.00 0.00 O ATOM 354 CB GLN A 66 15.926 -13.943 -11.406 1.00 0.00 C ATOM 355 CG GLN A 66 15.349 -12.529 -11.305 1.00 0.00 C ATOM 356 CD GLN A 66 14.085 -12.511 -10.444 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.696 -13.502 -9.847 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.468 -11.333 -10.412 1.00 0.00 N ATOM 0 H GLN A 66 16.402 -12.532 -9.229 1.00 0.00 H new ATOM 0 HA GLN A 66 15.717 -15.343 -9.814 1.00 0.00 H new ATOM 0 HB2 GLN A 66 16.793 -13.940 -12.067 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.188 -14.610 -11.851 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.094 -11.858 -10.877 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.119 -12.155 -12.302 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.848 -10.544 -10.935 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.615 -11.219 -9.864 1.00 0.00 H new