USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 22 MET CE :methyl -159:sc= -0.0321 (180deg=-1.03) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -103:sc= 0.0875 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 10:sc= 0.159 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.791 4.980 -5.458 1.00 0.00 N ATOM 2 CA CYS A 1 -10.135 4.033 -4.518 1.00 0.00 C ATOM 3 C CYS A 1 -8.859 3.454 -5.131 1.00 0.00 C ATOM 4 O CYS A 1 -8.682 3.479 -6.354 1.00 0.00 O ATOM 5 CB CYS A 1 -11.106 2.904 -4.152 1.00 0.00 C ATOM 6 SG CYS A 1 -10.652 1.989 -2.641 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.598 5.957 -5.157 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.417 4.833 -6.417 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.818 4.814 -5.458 1.00 0.00 H new ATOM 0 HA CYS A 1 -9.862 4.577 -3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.103 3.325 -4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.161 2.203 -4.985 1.00 0.00 H new ATOM 13 N VAL A 2 -7.979 2.932 -4.270 1.00 0.00 N ATOM 14 CA VAL A 2 -6.713 2.341 -4.703 1.00 0.00 C ATOM 15 C VAL A 2 -6.662 0.879 -4.245 1.00 0.00 C ATOM 16 O VAL A 2 -6.052 0.544 -3.223 1.00 0.00 O ATOM 17 CB VAL A 2 -5.470 3.130 -4.169 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.194 2.718 -4.902 1.00 0.00 C ATOM 19 CG2 VAL A 2 -5.671 4.639 -4.289 1.00 0.00 C ATOM 0 H VAL A 2 -8.125 2.908 -3.261 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.668 2.394 -5.791 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.364 2.878 -3.114 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.349 3.284 -4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.018 1.653 -4.755 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.304 2.924 -5.967 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.789 5.155 -3.909 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.824 4.904 -5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.544 4.937 -3.708 1.00 0.00 H new ATOM 29 N SER A 3 -7.335 0.021 -5.018 1.00 0.00 N ATOM 30 CA SER A 3 -7.413 -1.422 -4.740 1.00 0.00 C ATOM 31 C SER A 3 -6.045 -2.113 -4.818 1.00 0.00 C ATOM 32 O SER A 3 -5.711 -2.928 -3.953 1.00 0.00 O ATOM 33 CB SER A 3 -8.395 -2.089 -5.709 1.00 0.00 C ATOM 34 OG SER A 3 -8.051 -1.816 -7.058 1.00 0.00 O ATOM 0 H SER A 3 -7.843 0.305 -5.856 1.00 0.00 H new ATOM 0 HA SER A 3 -7.769 -1.534 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.399 -3.166 -5.543 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.405 -1.732 -5.509 1.00 0.00 H new ATOM 0 HG SER A 3 -8.693 -2.255 -7.655 1.00 0.00 H new ATOM 40 N SER A 4 -5.263 -1.778 -5.854 1.00 0.00 N ATOM 41 CA SER A 4 -3.934 -2.365 -6.044 1.00 0.00 C ATOM 42 C SER A 4 -2.922 -1.309 -6.480 1.00 0.00 C ATOM 43 O SER A 4 -3.275 -0.343 -7.163 1.00 0.00 O ATOM 44 CB SER A 4 -3.987 -3.507 -7.066 1.00 0.00 C ATOM 45 OG SER A 4 -4.522 -3.071 -8.305 1.00 0.00 O ATOM 0 H SER A 4 -5.530 -1.104 -6.571 1.00 0.00 H new ATOM 0 HA SER A 4 -3.609 -2.770 -5.086 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.984 -3.905 -7.221 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.595 -4.321 -6.672 1.00 0.00 H new ATOM 0 HG SER A 4 -4.541 -3.821 -8.935 1.00 0.00 H new ATOM 51 N GLY A 5 -1.664 -1.511 -6.075 1.00 0.00 N ATOM 52 CA GLY A 5 -0.595 -0.582 -6.412 1.00 0.00 C ATOM 53 C GLY A 5 0.062 0.008 -5.179 1.00 0.00 C ATOM 54 O GLY A 5 0.237 -0.688 -4.175 1.00 0.00 O ATOM 0 H GLY A 5 -1.367 -2.310 -5.515 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.156 -1.097 -7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.996 0.223 -7.028 1.00 0.00 H new ATOM 58 N ILE A 6 0.423 1.293 -5.261 1.00 0.00 N ATOM 59 CA ILE A 6 1.061 1.997 -4.144 1.00 0.00 C ATOM 60 C ILE A 6 0.037 2.849 -3.399 1.00 0.00 C ATOM 61 O ILE A 6 -0.907 3.370 -4.001 1.00 0.00 O ATOM 62 CB ILE A 6 2.249 2.902 -4.624 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.386 2.069 -5.286 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.803 3.774 -3.480 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.904 0.879 -4.478 1.00 0.00 C ATOM 0 H ILE A 6 0.284 1.868 -6.092 1.00 0.00 H new ATOM 0 HA ILE A 6 1.465 1.239 -3.473 1.00 0.00 H new ATOM 0 HB ILE A 6 1.843 3.569 -5.385 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.027 1.701 -6.247 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.224 2.735 -5.492 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.624 4.386 -3.854 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.012 4.421 -3.100 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.165 3.133 -2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.692 0.375 -5.037 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.303 1.231 -3.527 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.087 0.181 -4.293 1.00 0.00 H new ATOM 77 N VAL A 7 0.244 2.980 -2.085 1.00 0.00 N ATOM 78 CA VAL A 7 -0.631 3.787 -1.241 1.00 0.00 C ATOM 79 C VAL A 7 0.170 4.503 -0.161 1.00 0.00 C ATOM 80 O VAL A 7 1.058 3.915 0.459 1.00 0.00 O ATOM 81 CB VAL A 7 -1.787 2.974 -0.582 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.838 2.596 -1.617 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.290 1.721 0.150 1.00 0.00 C ATOM 0 H VAL A 7 1.013 2.534 -1.585 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.094 4.515 -1.907 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.237 3.626 0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.635 2.029 -1.136 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.253 3.501 -2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.379 1.987 -2.396 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.138 1.195 0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.782 1.064 -0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.596 2.012 0.939 1.00 0.00 H new ATOM 93 N ASP A 8 -0.153 5.774 0.040 1.00 0.00 N ATOM 94 CA ASP A 8 0.503 6.597 1.057 1.00 0.00 C ATOM 95 C ASP A 8 -0.394 6.683 2.292 1.00 0.00 C ATOM 96 O ASP A 8 -0.133 7.449 3.227 1.00 0.00 O ATOM 97 CB ASP A 8 0.799 7.998 0.504 1.00 0.00 C ATOM 98 CG ASP A 8 1.900 7.994 -0.541 1.00 0.00 C ATOM 99 OD1 ASP A 8 3.084 8.079 -0.154 1.00 0.00 O ATOM 100 OD2 ASP A 8 1.577 7.905 -1.744 1.00 0.00 O ATOM 0 H ASP A 8 -0.872 6.264 -0.492 1.00 0.00 H new ATOM 0 HA ASP A 8 1.452 6.139 1.336 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.110 8.411 0.067 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.085 8.655 1.325 1.00 0.00 H new ATOM 105 N ALA A 9 -1.450 5.856 2.276 1.00 0.00 N ATOM 106 CA ALA A 9 -2.438 5.805 3.356 1.00 0.00 C ATOM 107 C ALA A 9 -2.869 4.355 3.655 1.00 0.00 C ATOM 108 O ALA A 9 -2.135 3.410 3.352 1.00 0.00 O ATOM 109 CB ALA A 9 -3.638 6.682 2.990 1.00 0.00 C ATOM 0 H ALA A 9 -1.640 5.206 1.513 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.985 6.193 4.268 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.374 6.645 3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.307 7.711 2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.089 6.316 2.068 1.00 0.00 H new ATOM 115 N CYS A 10 -4.066 4.199 4.253 1.00 0.00 N ATOM 116 CA CYS A 10 -4.628 2.893 4.625 1.00 0.00 C ATOM 117 C CYS A 10 -6.153 2.989 4.679 1.00 0.00 C ATOM 118 O CYS A 10 -6.857 2.061 4.271 1.00 0.00 O ATOM 119 CB CYS A 10 -4.084 2.423 5.986 1.00 0.00 C ATOM 120 SG CYS A 10 -4.756 0.825 6.560 1.00 0.00 S ATOM 0 H CYS A 10 -4.672 4.984 4.492 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.332 2.163 3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.999 2.344 5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.304 3.185 6.734 1.00 0.00 H new ATOM 125 N SER A 11 -6.646 4.130 5.191 1.00 0.00 N ATOM 126 CA SER A 11 -8.085 4.398 5.296 1.00 0.00 C ATOM 127 C SER A 11 -8.656 4.848 3.947 1.00 0.00 C ATOM 128 O SER A 11 -9.870 4.801 3.732 1.00 0.00 O ATOM 129 CB SER A 11 -8.349 5.469 6.356 1.00 0.00 C ATOM 130 OG SER A 11 -7.873 5.057 7.625 1.00 0.00 O ATOM 0 H SER A 11 -6.059 4.887 5.541 1.00 0.00 H new ATOM 0 HA SER A 11 -8.581 3.473 5.591 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.862 6.400 6.066 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.418 5.673 6.414 1.00 0.00 H new ATOM 0 HG SER A 11 -8.052 5.759 8.285 1.00 0.00 H new ATOM 136 N GLU A 12 -7.757 5.282 3.049 1.00 0.00 N ATOM 137 CA GLU A 12 -8.135 5.726 1.704 1.00 0.00 C ATOM 138 C GLU A 12 -8.132 4.549 0.728 1.00 0.00 C ATOM 139 O GLU A 12 -8.880 4.552 -0.255 1.00 0.00 O ATOM 140 CB GLU A 12 -7.187 6.820 1.202 1.00 0.00 C ATOM 141 CG GLU A 12 -7.330 8.146 1.936 1.00 0.00 C ATOM 142 CD GLU A 12 -6.354 9.195 1.440 1.00 0.00 C ATOM 143 OE1 GLU A 12 -6.721 9.962 0.524 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.224 9.252 1.967 1.00 0.00 O ATOM 0 H GLU A 12 -6.756 5.334 3.236 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.143 6.137 1.760 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.159 6.470 1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.367 6.983 0.139 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.348 8.516 1.815 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.174 7.985 3.003 1.00 0.00 H new ATOM 151 N CYS A 13 -7.283 3.540 1.010 1.00 0.00 N ATOM 152 CA CYS A 13 -7.193 2.330 0.173 1.00 0.00 C ATOM 153 C CYS A 13 -8.448 1.462 0.346 1.00 0.00 C ATOM 154 O CYS A 13 -9.192 1.626 1.319 1.00 0.00 O ATOM 155 CB CYS A 13 -5.931 1.517 0.528 1.00 0.00 C ATOM 156 SG CYS A 13 -5.756 -0.047 -0.410 1.00 0.00 S ATOM 0 H CYS A 13 -6.651 3.541 1.811 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.124 2.641 -0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.052 2.136 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.948 1.288 1.594 1.00 0.00 H new ATOM 161 N CYS A 14 -8.674 0.539 -0.603 1.00 0.00 N ATOM 162 CA CYS A 14 -9.836 -0.363 -0.566 1.00 0.00 C ATOM 163 C CYS A 14 -9.638 -1.507 0.450 1.00 0.00 C ATOM 164 O CYS A 14 -10.482 -2.404 0.564 1.00 0.00 O ATOM 165 CB CYS A 14 -10.103 -0.938 -1.964 1.00 0.00 C ATOM 166 SG CYS A 14 -9.876 0.246 -3.337 1.00 0.00 S ATOM 0 H CYS A 14 -8.064 0.398 -1.408 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.699 0.220 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.441 -1.789 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.124 -1.318 -1.996 1.00 0.00 H new ATOM 171 N GLU A 15 -8.520 -1.450 1.189 1.00 0.00 N ATOM 172 CA GLU A 15 -8.182 -2.449 2.204 1.00 0.00 C ATOM 173 C GLU A 15 -8.690 -2.014 3.597 1.00 0.00 C ATOM 174 O GLU A 15 -8.060 -1.168 4.244 1.00 0.00 O ATOM 175 CB GLU A 15 -6.662 -2.664 2.236 1.00 0.00 C ATOM 176 CG GLU A 15 -6.146 -3.579 1.138 1.00 0.00 C ATOM 177 CD GLU A 15 -4.666 -3.879 1.276 1.00 0.00 C ATOM 178 OE1 GLU A 15 -4.321 -5.049 1.545 1.00 0.00 O ATOM 179 OE2 GLU A 15 -3.851 -2.946 1.120 1.00 0.00 O ATOM 0 H GLU A 15 -7.827 -0.708 1.097 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.672 -3.387 1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.166 -1.697 2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.384 -3.082 3.204 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.706 -4.514 1.157 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.330 -3.116 0.168 1.00 0.00 H new ATOM 186 N PRO A 16 -9.852 -2.560 4.083 1.00 0.00 N ATOM 187 CA PRO A 16 -10.404 -2.204 5.406 1.00 0.00 C ATOM 188 C PRO A 16 -9.661 -2.877 6.569 1.00 0.00 C ATOM 189 O PRO A 16 -9.709 -4.101 6.734 1.00 0.00 O ATOM 190 CB PRO A 16 -11.866 -2.693 5.345 1.00 0.00 C ATOM 191 CG PRO A 16 -12.091 -3.172 3.946 1.00 0.00 C ATOM 192 CD PRO A 16 -10.739 -3.524 3.397 1.00 0.00 C ATOM 0 HA PRO A 16 -10.307 -1.135 5.597 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.038 -3.495 6.063 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.556 -1.887 5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.753 -4.038 3.934 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.566 -2.399 3.342 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.467 -4.556 3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.699 -3.411 2.314 1.00 0.00 H new ATOM 200 N ASP A 17 -8.950 -2.050 7.367 1.00 0.00 N ATOM 201 CA ASP A 17 -8.174 -2.499 8.556 1.00 0.00 C ATOM 202 C ASP A 17 -7.085 -3.547 8.227 1.00 0.00 C ATOM 203 O ASP A 17 -6.493 -4.139 9.139 1.00 0.00 O ATOM 204 CB ASP A 17 -9.115 -3.037 9.654 1.00 0.00 C ATOM 205 CG ASP A 17 -9.972 -1.949 10.273 1.00 0.00 C ATOM 206 OD1 ASP A 17 -9.532 -1.342 11.272 1.00 0.00 O ATOM 207 OD2 ASP A 17 -11.083 -1.703 9.758 1.00 0.00 O ATOM 0 H ASP A 17 -8.895 -1.044 7.207 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.653 -1.614 8.922 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.761 -3.805 9.229 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.522 -3.515 10.434 1.00 0.00 H new ATOM 212 N LYS A 18 -6.810 -3.756 6.931 1.00 0.00 N ATOM 213 CA LYS A 18 -5.801 -4.725 6.496 1.00 0.00 C ATOM 214 C LYS A 18 -4.903 -4.123 5.404 1.00 0.00 C ATOM 215 O LYS A 18 -5.106 -4.359 4.206 1.00 0.00 O ATOM 216 CB LYS A 18 -6.481 -6.019 6.008 1.00 0.00 C ATOM 217 CG LYS A 18 -5.632 -7.271 6.192 1.00 0.00 C ATOM 218 CD LYS A 18 -6.353 -8.511 5.690 1.00 0.00 C ATOM 219 CE LYS A 18 -5.501 -9.758 5.866 1.00 0.00 C ATOM 220 NZ LYS A 18 -6.195 -10.979 5.372 1.00 0.00 N ATOM 0 H LYS A 18 -7.275 -3.265 6.167 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.166 -4.974 7.346 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.421 -6.148 6.544 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.728 -5.912 4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.690 -7.155 5.657 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.386 -7.394 7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.292 -8.631 6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.605 -8.386 4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.560 -9.633 5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.253 -9.883 6.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.581 -11.807 5.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.081 -11.113 5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.409 -10.871 4.360 1.00 0.00 H new ATOM 234 N CYS A 19 -3.918 -3.333 5.838 1.00 0.00 N ATOM 235 CA CYS A 19 -2.971 -2.688 4.926 1.00 0.00 C ATOM 236 C CYS A 19 -1.560 -3.232 5.136 1.00 0.00 C ATOM 237 O CYS A 19 -1.222 -3.688 6.233 1.00 0.00 O ATOM 238 CB CYS A 19 -2.973 -1.172 5.139 1.00 0.00 C ATOM 239 SG CYS A 19 -4.604 -0.386 4.938 1.00 0.00 S ATOM 0 H CYS A 19 -3.755 -3.124 6.823 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.284 -2.908 3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.601 -0.958 6.141 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.275 -0.718 4.436 1.00 0.00 H new ATOM 244 N ILE A 20 -0.742 -3.177 4.077 1.00 0.00 N ATOM 245 CA ILE A 20 0.644 -3.651 4.138 1.00 0.00 C ATOM 246 C ILE A 20 1.582 -2.450 4.300 1.00 0.00 C ATOM 247 O ILE A 20 1.248 -1.336 3.890 1.00 0.00 O ATOM 248 CB ILE A 20 1.046 -4.484 2.878 1.00 0.00 C ATOM 249 CG1 ILE A 20 -0.085 -5.448 2.469 1.00 0.00 C ATOM 250 CG2 ILE A 20 2.330 -5.282 3.137 1.00 0.00 C ATOM 251 CD1 ILE A 20 -0.252 -5.605 0.969 1.00 0.00 C ATOM 0 H ILE A 20 -1.018 -2.808 3.167 1.00 0.00 H new ATOM 0 HA ILE A 20 0.732 -4.316 4.997 1.00 0.00 H new ATOM 0 HB ILE A 20 1.222 -3.781 2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.110 -6.427 2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.024 -5.091 2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.589 -5.853 2.246 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.142 -4.596 3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.172 -5.964 3.972 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.067 -6.299 0.764 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.480 -4.636 0.525 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.671 -5.993 0.539 1.00 0.00 H new ATOM 263 N ILE A 21 2.755 -2.697 4.889 1.00 0.00 N ATOM 264 CA ILE A 21 3.751 -1.645 5.145 1.00 0.00 C ATOM 265 C ILE A 21 4.740 -1.529 3.971 1.00 0.00 C ATOM 266 O ILE A 21 4.799 -2.408 3.106 1.00 0.00 O ATOM 267 CB ILE A 21 4.527 -1.894 6.489 1.00 0.00 C ATOM 268 CG1 ILE A 21 3.602 -2.446 7.586 1.00 0.00 C ATOM 269 CG2 ILE A 21 5.183 -0.610 6.999 1.00 0.00 C ATOM 270 CD1 ILE A 21 3.567 -3.958 7.653 1.00 0.00 C ATOM 0 H ILE A 21 3.043 -3.624 5.201 1.00 0.00 H new ATOM 0 HA ILE A 21 3.210 -0.704 5.241 1.00 0.00 H new ATOM 0 HB ILE A 21 5.297 -2.633 6.267 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.926 -2.056 8.551 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.591 -2.076 7.416 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.711 -0.816 7.930 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.889 -0.242 6.255 1.00 0.00 H new ATOM 0 HG23 ILE A 21 4.417 0.144 7.177 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.893 -4.271 8.451 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.214 -4.356 6.702 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.569 -4.337 7.855 1.00 0.00 H new ATOM 282 N MET A 22 5.504 -0.419 3.963 1.00 0.00 N ATOM 283 CA MET A 22 6.514 -0.111 2.928 1.00 0.00 C ATOM 284 C MET A 22 7.462 -1.289 2.668 1.00 0.00 C ATOM 285 O MET A 22 8.128 -1.775 3.590 1.00 0.00 O ATOM 286 CB MET A 22 7.338 1.118 3.345 1.00 0.00 C ATOM 287 CG MET A 22 6.521 2.386 3.575 1.00 0.00 C ATOM 288 SD MET A 22 7.462 3.661 4.440 1.00 0.00 S ATOM 289 CE MET A 22 6.260 4.984 4.531 1.00 0.00 C ATOM 0 H MET A 22 5.437 0.299 4.684 1.00 0.00 H new ATOM 0 HA MET A 22 5.972 0.092 2.005 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.881 0.881 4.260 1.00 0.00 H new ATOM 0 HB3 MET A 22 8.083 1.317 2.575 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.182 2.776 2.615 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.629 2.141 4.152 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.774 5.933 4.686 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.694 5.026 3.601 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.579 4.801 5.362 1.00 0.00 H new ATOM 299 N LEU A 23 7.508 -1.745 1.404 1.00 0.00 N ATOM 300 CA LEU A 23 8.361 -2.877 1.011 1.00 0.00 C ATOM 301 C LEU A 23 8.772 -2.836 -0.483 1.00 0.00 C ATOM 302 O LEU A 23 9.969 -2.926 -0.768 1.00 0.00 O ATOM 303 CB LEU A 23 7.661 -4.223 1.347 1.00 0.00 C ATOM 304 CG LEU A 23 8.030 -5.434 0.464 1.00 0.00 C ATOM 305 CD1 LEU A 23 9.305 -6.104 0.962 1.00 0.00 C ATOM 306 CD2 LEU A 23 6.882 -6.431 0.425 1.00 0.00 C ATOM 0 H LEU A 23 6.964 -1.346 0.639 1.00 0.00 H new ATOM 0 HA LEU A 23 9.281 -2.793 1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.887 -4.475 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.583 -4.071 1.284 1.00 0.00 H new ATOM 0 HG LEU A 23 8.212 -5.074 -0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.543 -6.954 0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.127 -5.388 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.159 -6.449 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.158 -7.279 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.669 -6.780 1.435 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.995 -5.949 0.013 1.00 0.00 H new ATOM 318 N PRO A 24 7.817 -2.701 -1.469 1.00 0.00 N ATOM 319 CA PRO A 24 8.164 -2.723 -2.905 1.00 0.00 C ATOM 320 C PRO A 24 8.972 -1.507 -3.368 1.00 0.00 C ATOM 321 O PRO A 24 9.155 -0.550 -2.612 1.00 0.00 O ATOM 322 CB PRO A 24 6.801 -2.758 -3.621 1.00 0.00 C ATOM 323 CG PRO A 24 5.800 -3.065 -2.566 1.00 0.00 C ATOM 324 CD PRO A 24 6.360 -2.498 -1.298 1.00 0.00 C ATOM 0 HA PRO A 24 8.806 -3.575 -3.127 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.585 -1.803 -4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.789 -3.516 -4.404 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.834 -2.619 -2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.641 -4.140 -2.478 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.109 -1.444 -1.180 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.979 -3.017 -0.419 1.00 0.00 H new ATOM 332 N THR A 25 9.459 -1.575 -4.628 1.00 0.00 N ATOM 333 CA THR A 25 10.270 -0.510 -5.280 1.00 0.00 C ATOM 334 C THR A 25 11.513 -0.120 -4.459 1.00 0.00 C ATOM 335 O THR A 25 11.667 -0.545 -3.310 1.00 0.00 O ATOM 336 CB THR A 25 9.440 0.767 -5.605 1.00 0.00 C ATOM 337 OG1 THR A 25 8.815 1.282 -4.424 1.00 0.00 O ATOM 338 CG2 THR A 25 8.379 0.482 -6.661 1.00 0.00 C ATOM 0 H THR A 25 9.300 -2.381 -5.233 1.00 0.00 H new ATOM 0 HA THR A 25 10.603 -0.951 -6.219 1.00 0.00 H new ATOM 0 HB THR A 25 10.131 1.513 -5.997 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.165 0.814 -3.638 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.816 1.393 -6.866 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.860 0.138 -7.577 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.701 -0.289 -6.296 1.00 0.00 H new ATOM 346 N TRP A 26 12.409 0.681 -5.068 1.00 0.00 N ATOM 347 CA TRP A 26 13.647 1.145 -4.400 1.00 0.00 C ATOM 348 C TRP A 26 13.346 1.920 -3.094 1.00 0.00 C ATOM 349 O TRP A 26 13.976 1.632 -2.073 1.00 0.00 O ATOM 350 CB TRP A 26 14.507 2.012 -5.346 1.00 0.00 C ATOM 351 CG TRP A 26 14.374 1.631 -6.794 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.312 1.903 -7.605 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.319 0.908 -7.599 1.00 0.00 C ATOM 354 NE1 TRP A 26 13.517 1.376 -8.845 1.00 0.00 N ATOM 355 CE2 TRP A 26 14.747 0.770 -8.878 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.587 0.362 -7.367 1.00 0.00 C ATOM 357 CZ2 TRP A 26 15.396 0.110 -9.918 1.00 0.00 C ATOM 358 CZ3 TRP A 26 17.231 -0.290 -8.402 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.635 -0.411 -9.663 1.00 0.00 C ATOM 0 H TRP A 26 12.301 1.022 -6.023 1.00 0.00 H new ATOM 0 HA TRP A 26 14.212 0.251 -4.137 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.224 3.058 -5.226 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.553 1.929 -5.051 1.00 0.00 H new ATOM 0 HD1 TRP A 26 12.434 2.457 -7.307 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.861 1.424 -9.624 1.00 0.00 H new ATOM 0 HE3 TRP A 26 17.054 0.449 -6.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 14.938 0.013 -10.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 18.210 -0.713 -8.235 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.164 -0.926 -10.451 1.00 0.00 H new ATOM 370 N PRO A 27 12.389 2.912 -3.085 1.00 0.00 N ATOM 371 CA PRO A 27 12.046 3.660 -1.867 1.00 0.00 C ATOM 372 C PRO A 27 10.969 2.936 -1.030 1.00 0.00 C ATOM 373 O PRO A 27 10.328 2.014 -1.543 1.00 0.00 O ATOM 374 CB PRO A 27 11.496 4.996 -2.405 1.00 0.00 C ATOM 375 CG PRO A 27 11.479 4.882 -3.903 1.00 0.00 C ATOM 376 CD PRO A 27 11.585 3.418 -4.220 1.00 0.00 C ATOM 0 HA PRO A 27 12.903 3.776 -1.203 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.494 5.186 -2.020 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.123 5.829 -2.087 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.561 5.302 -4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.308 5.435 -4.344 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.607 2.940 -4.271 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.076 3.243 -5.177 1.00 0.00 H new ATOM 384 N PRO A 28 10.739 3.327 0.265 1.00 0.00 N ATOM 385 CA PRO A 28 9.719 2.681 1.112 1.00 0.00 C ATOM 386 C PRO A 28 8.293 3.121 0.746 1.00 0.00 C ATOM 387 O PRO A 28 7.943 4.301 0.870 1.00 0.00 O ATOM 388 CB PRO A 28 10.083 3.134 2.541 1.00 0.00 C ATOM 389 CG PRO A 28 11.369 3.890 2.428 1.00 0.00 C ATOM 390 CD PRO A 28 11.438 4.392 1.017 1.00 0.00 C ATOM 0 HA PRO A 28 9.720 1.598 0.991 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.298 3.763 2.961 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.193 2.276 3.204 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.397 4.717 3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.220 3.247 2.654 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.946 5.358 0.905 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.467 4.518 0.681 1.00 0.00 H new ATOM 398 N ARG A 29 7.482 2.157 0.277 1.00 0.00 N ATOM 399 CA ARG A 29 6.094 2.423 -0.131 1.00 0.00 C ATOM 400 C ARG A 29 5.169 1.265 0.253 1.00 0.00 C ATOM 401 O ARG A 29 5.550 0.097 0.144 1.00 0.00 O ATOM 402 CB ARG A 29 6.021 2.659 -1.646 1.00 0.00 C ATOM 403 CG ARG A 29 6.605 3.994 -2.092 1.00 0.00 C ATOM 404 CD ARG A 29 6.880 4.013 -3.587 1.00 0.00 C ATOM 405 NE ARG A 29 7.282 5.344 -4.055 1.00 0.00 N ATOM 406 CZ ARG A 29 7.349 5.713 -5.342 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.043 4.862 -6.320 1.00 0.00 N ATOM 408 NH2 ARG A 29 7.724 6.947 -5.651 1.00 0.00 N ATOM 0 H ARG A 29 7.767 1.183 0.171 1.00 0.00 H new ATOM 0 HA ARG A 29 5.760 3.318 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.551 1.854 -2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.979 2.605 -1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.913 4.797 -1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.530 4.187 -1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.665 3.294 -3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.987 3.694 -4.124 1.00 0.00 H new ATOM 0 HE ARG A 29 7.528 6.039 -3.350 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.751 3.911 -6.096 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.100 5.162 -7.293 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.959 7.609 -4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.777 7.234 -6.628 1.00 0.00 H new ATOM 422 N TYR A 30 3.939 1.606 0.680 1.00 0.00 N ATOM 423 CA TYR A 30 2.924 0.618 1.097 1.00 0.00 C ATOM 424 C TYR A 30 2.373 -0.151 -0.116 1.00 0.00 C ATOM 425 O TYR A 30 2.664 0.209 -1.262 1.00 0.00 O ATOM 426 CB TYR A 30 1.761 1.322 1.819 1.00 0.00 C ATOM 427 CG TYR A 30 2.138 2.050 3.094 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.918 1.475 4.339 1.00 0.00 C ATOM 429 CD2 TYR A 30 2.694 3.322 3.050 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.243 2.145 5.503 1.00 0.00 C ATOM 431 CE2 TYR A 30 3.024 3.997 4.208 1.00 0.00 C ATOM 432 CZ TYR A 30 2.796 3.406 5.432 1.00 0.00 C ATOM 433 OH TYR A 30 3.122 4.077 6.589 1.00 0.00 O ATOM 0 H TYR A 30 3.620 2.573 0.746 1.00 0.00 H new ATOM 0 HA TYR A 30 3.404 -0.088 1.775 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.308 2.037 1.132 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.999 0.580 2.055 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.485 0.487 4.398 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.871 3.791 2.093 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.065 1.683 6.463 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.459 4.984 4.155 1.00 0.00 H new ATOM 0 HH TYR A 30 3.502 4.952 6.364 1.00 0.00 H new ATOM 443 N VAL A 31 1.579 -1.206 0.138 1.00 0.00 N ATOM 444 CA VAL A 31 0.999 -2.009 -0.946 1.00 0.00 C ATOM 445 C VAL A 31 -0.451 -2.381 -0.650 1.00 0.00 C ATOM 446 O VAL A 31 -0.818 -2.633 0.501 1.00 0.00 O ATOM 447 CB VAL A 31 1.782 -3.324 -1.241 1.00 0.00 C ATOM 448 CG1 VAL A 31 2.028 -3.468 -2.736 1.00 0.00 C ATOM 449 CG2 VAL A 31 3.101 -3.413 -0.478 1.00 0.00 C ATOM 0 H VAL A 31 1.328 -1.518 1.076 1.00 0.00 H new ATOM 0 HA VAL A 31 1.062 -1.369 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 31 1.158 -4.147 -0.892 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.576 -4.391 -2.927 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.073 -3.497 -3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.612 -2.619 -3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.601 -4.350 -0.724 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.741 -2.576 -0.758 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.905 -3.377 0.594 1.00 0.00 H new ATOM 459 N CYS A 32 -1.261 -2.401 -1.711 1.00 0.00 N ATOM 460 CA CYS A 32 -2.675 -2.765 -1.627 1.00 0.00 C ATOM 461 C CYS A 32 -2.968 -3.871 -2.636 1.00 0.00 C ATOM 462 O CYS A 32 -2.583 -3.762 -3.802 1.00 0.00 O ATOM 463 CB CYS A 32 -3.570 -1.547 -1.897 1.00 0.00 C ATOM 464 SG CYS A 32 -3.757 -0.410 -0.479 1.00 0.00 S ATOM 0 H CYS A 32 -0.953 -2.164 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.891 -3.122 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.160 -0.991 -2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.557 -1.898 -2.197 1.00 0.00 H new ATOM 469 N SER A 33 -3.635 -4.938 -2.182 1.00 0.00 N ATOM 470 CA SER A 33 -3.960 -6.075 -3.054 1.00 0.00 C ATOM 471 C SER A 33 -5.453 -6.411 -3.040 1.00 0.00 C ATOM 472 O SER A 33 -5.874 -7.481 -3.499 1.00 0.00 O ATOM 473 CB SER A 33 -3.141 -7.294 -2.637 1.00 0.00 C ATOM 474 OG SER A 33 -1.759 -7.093 -2.880 1.00 0.00 O ATOM 0 H SER A 33 -3.960 -5.039 -1.220 1.00 0.00 H new ATOM 0 HA SER A 33 -3.706 -5.790 -4.075 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.301 -7.497 -1.578 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.485 -8.171 -3.185 1.00 0.00 H new ATOM 0 HG SER A 33 -1.259 -7.889 -2.602 1.00 0.00 H new ATOM 480 N VAL A 34 -6.237 -5.476 -2.532 1.00 0.00 N ATOM 481 CA VAL A 34 -7.693 -5.631 -2.440 1.00 0.00 C ATOM 482 C VAL A 34 -8.390 -4.423 -3.075 1.00 0.00 C ATOM 483 O VAL A 34 -9.071 -4.611 -4.105 1.00 0.00 O ATOM 484 CB VAL A 34 -8.185 -5.809 -0.968 1.00 0.00 C ATOM 485 CG1 VAL A 34 -9.599 -6.384 -0.925 1.00 0.00 C ATOM 486 CG2 VAL A 34 -7.240 -6.698 -0.160 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.243 -3.304 -2.540 1.00 0.00 O ATOM 0 H VAL A 34 -5.891 -4.587 -2.170 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.953 -6.540 -2.982 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.193 -4.817 -0.515 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.915 -6.497 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.282 -5.709 -1.441 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.611 -7.357 -1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.616 -6.798 0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.182 -7.683 -0.623 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.247 -6.248 -0.138 1.00 0.00 H new