USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 Single : A 1 ARG N :NH3+ -167:sc= -0.0827 (180deg=-0.349) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.257 5.801 3.573 1.00 0.00 N ATOM 2 CA ARG A 1 -2.166 5.560 4.520 1.00 0.00 C ATOM 3 C ARG A 1 -1.295 4.454 3.962 1.00 0.00 C ATOM 4 O ARG A 1 -1.719 3.293 3.900 1.00 0.00 O ATOM 5 CB ARG A 1 -2.727 5.129 5.886 1.00 0.00 C ATOM 6 CG ARG A 1 -3.725 6.109 6.494 1.00 0.00 C ATOM 7 CD ARG A 1 -3.079 7.421 6.901 1.00 0.00 C ATOM 8 NE ARG A 1 -4.094 8.423 7.256 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.931 9.441 8.106 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.835 9.533 8.847 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.895 10.345 8.244 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.738 6.691 3.816 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.872 5.868 2.609 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.937 5.016 3.620 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.589 6.474 4.657 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.210 4.158 5.777 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.897 4.996 6.580 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.519 6.307 5.774 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.192 5.652 7.366 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.415 7.255 7.749 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.464 7.796 6.083 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.008 8.333 6.812 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.107 8.823 8.771 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.720 10.314 9.493 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.755 10.260 7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.775 11.124 8.892 1.00 0.00 H new ATOM 27 N CYS A 2 -0.111 4.785 3.529 1.00 0.00 N ATOM 28 CA CYS A 2 0.754 3.800 2.952 1.00 0.00 C ATOM 29 C CYS A 2 1.969 3.575 3.864 1.00 0.00 C ATOM 30 O CYS A 2 2.405 4.506 4.561 1.00 0.00 O ATOM 31 CB CYS A 2 1.177 4.229 1.546 1.00 0.00 C ATOM 32 SG CYS A 2 -0.200 4.792 0.437 1.00 0.00 S ATOM 0 H CYS A 2 0.275 5.728 3.565 1.00 0.00 H new ATOM 0 HA CYS A 2 0.220 2.854 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.903 5.037 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.687 3.393 1.068 1.00 0.00 H new ATOM 37 N VAL A 3 2.516 2.362 3.876 1.00 0.00 N ATOM 38 CA VAL A 3 3.608 2.025 4.781 1.00 0.00 C ATOM 39 C VAL A 3 4.780 1.454 3.988 1.00 0.00 C ATOM 40 O VAL A 3 4.583 0.647 3.071 1.00 0.00 O ATOM 41 CB VAL A 3 3.150 0.988 5.869 1.00 0.00 C ATOM 42 CG1 VAL A 3 4.281 0.646 6.835 1.00 0.00 C ATOM 43 CG2 VAL A 3 1.939 1.504 6.643 1.00 0.00 C ATOM 0 H VAL A 3 2.220 1.597 3.269 1.00 0.00 H new ATOM 0 HA VAL A 3 3.918 2.938 5.290 1.00 0.00 H new ATOM 0 HB VAL A 3 2.868 0.077 5.342 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.925 -0.074 7.572 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.115 0.215 6.281 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.612 1.552 7.343 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.643 0.767 7.389 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.196 2.440 7.139 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.112 1.674 5.954 1.00 0.00 H new ATOM 53 N CYS A 4 5.971 1.879 4.313 1.00 0.00 N ATOM 54 CA CYS A 4 7.152 1.406 3.646 1.00 0.00 C ATOM 55 C CYS A 4 8.129 0.860 4.653 1.00 0.00 C ATOM 56 O CYS A 4 8.399 1.482 5.681 1.00 0.00 O ATOM 57 CB CYS A 4 7.834 2.525 2.876 1.00 0.00 C ATOM 58 SG CYS A 4 6.773 3.414 1.674 1.00 0.00 S ATOM 0 H CYS A 4 6.149 2.563 5.048 1.00 0.00 H new ATOM 0 HA CYS A 4 6.846 0.625 2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.228 3.247 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.688 2.108 2.342 1.00 0.00 H new ATOM 63 N ARG A 5 8.635 -0.294 4.374 1.00 0.00 N ATOM 64 CA ARG A 5 9.655 -0.907 5.182 1.00 0.00 C ATOM 65 C ARG A 5 10.567 -1.669 4.263 1.00 0.00 C ATOM 66 O ARG A 5 10.083 -2.351 3.363 1.00 0.00 O ATOM 67 CB ARG A 5 9.071 -1.846 6.246 1.00 0.00 C ATOM 68 CG ARG A 5 10.133 -2.366 7.212 1.00 0.00 C ATOM 69 CD ARG A 5 9.563 -3.322 8.237 1.00 0.00 C ATOM 70 NE ARG A 5 9.072 -4.565 7.637 1.00 0.00 N ATOM 71 CZ ARG A 5 8.483 -5.558 8.310 1.00 0.00 C ATOM 72 NH1 ARG A 5 8.347 -5.478 9.630 1.00 0.00 N ATOM 73 NH2 ARG A 5 8.064 -6.641 7.671 1.00 0.00 N ATOM 0 H ARG A 5 8.353 -0.852 3.568 1.00 0.00 H new ATOM 0 HA ARG A 5 10.197 -0.129 5.721 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.300 -1.319 6.808 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.586 -2.690 5.755 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.918 -2.869 6.648 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.598 -1.524 7.724 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.330 -3.557 8.975 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.747 -2.833 8.770 1.00 0.00 H new ATOM 0 HE ARG A 5 9.188 -4.681 6.630 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.692 -4.658 10.130 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.897 -6.236 10.143 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.191 -6.719 6.662 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.615 -7.397 8.188 1.00 0.00 H new ATOM 87 N ARG A 6 11.875 -1.489 4.438 1.00 0.00 N ATOM 88 CA ARG A 6 12.912 -2.158 3.625 1.00 0.00 C ATOM 89 C ARG A 6 12.752 -1.745 2.152 1.00 0.00 C ATOM 90 O ARG A 6 13.024 -2.502 1.217 1.00 0.00 O ATOM 91 CB ARG A 6 12.834 -3.694 3.779 1.00 0.00 C ATOM 92 CG ARG A 6 14.023 -4.462 3.209 1.00 0.00 C ATOM 93 CD ARG A 6 13.784 -5.957 3.237 1.00 0.00 C ATOM 94 NE ARG A 6 13.474 -6.432 4.581 1.00 0.00 N ATOM 95 CZ ARG A 6 13.584 -7.690 5.007 1.00 0.00 C ATOM 96 NH1 ARG A 6 13.955 -8.663 4.172 1.00 0.00 N ATOM 97 NH2 ARG A 6 13.308 -7.968 6.271 1.00 0.00 N ATOM 0 H ARG A 6 12.258 -0.870 5.153 1.00 0.00 H new ATOM 0 HA ARG A 6 13.895 -1.845 3.978 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.741 -3.933 4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 6 11.925 -4.047 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.207 -4.141 2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.919 -4.225 3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.963 -6.206 2.565 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.669 -6.473 2.864 1.00 0.00 H new ATOM 0 HE ARG A 6 13.144 -5.740 5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.158 -8.448 3.196 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.036 -9.622 4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.016 -7.224 6.905 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.388 -8.926 6.612 1.00 0.00 H new ATOM 111 N GLY A 7 12.269 -0.545 1.962 1.00 0.00 N ATOM 112 CA GLY A 7 12.031 -0.037 0.645 1.00 0.00 C ATOM 113 C GLY A 7 10.767 -0.593 0.008 1.00 0.00 C ATOM 114 O GLY A 7 10.429 -0.232 -1.114 1.00 0.00 O ATOM 0 H GLY A 7 12.032 0.101 2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.960 1.050 0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.885 -0.275 0.011 1.00 0.00 H new ATOM 118 N VAL A 8 10.080 -1.475 0.706 1.00 0.00 N ATOM 119 CA VAL A 8 8.857 -2.065 0.210 1.00 0.00 C ATOM 120 C VAL A 8 7.691 -1.243 0.695 1.00 0.00 C ATOM 121 O VAL A 8 7.372 -1.239 1.894 1.00 0.00 O ATOM 122 CB VAL A 8 8.664 -3.536 0.691 1.00 0.00 C ATOM 123 CG1 VAL A 8 7.399 -4.146 0.093 1.00 0.00 C ATOM 124 CG2 VAL A 8 9.870 -4.388 0.347 1.00 0.00 C ATOM 0 H VAL A 8 10.355 -1.801 1.632 1.00 0.00 H new ATOM 0 HA VAL A 8 8.915 -2.077 -0.878 1.00 0.00 H new ATOM 0 HB VAL A 8 8.558 -3.514 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.288 -5.172 0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.532 -3.561 0.401 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.472 -4.141 -0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.706 -5.408 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.016 -4.392 -0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.756 -3.977 0.832 1.00 0.00 H new ATOM 134 N CYS A 9 7.102 -0.523 -0.194 1.00 0.00 N ATOM 135 CA CYS A 9 5.962 0.274 0.117 1.00 0.00 C ATOM 136 C CYS A 9 4.713 -0.469 -0.248 1.00 0.00 C ATOM 137 O CYS A 9 4.595 -0.990 -1.361 1.00 0.00 O ATOM 138 CB CYS A 9 6.011 1.606 -0.626 1.00 0.00 C ATOM 139 SG CYS A 9 7.376 2.698 -0.125 1.00 0.00 S ATOM 0 H CYS A 9 7.399 -0.468 -1.168 1.00 0.00 H new ATOM 0 HA CYS A 9 5.964 0.480 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.094 1.409 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.068 2.129 -0.470 1.00 0.00 H new ATOM 144 N ARG A 10 3.804 -0.551 0.671 1.00 0.00 N ATOM 145 CA ARG A 10 2.530 -1.141 0.418 1.00 0.00 C ATOM 146 C ARG A 10 1.535 -0.202 0.998 1.00 0.00 C ATOM 147 O ARG A 10 1.777 0.374 2.068 1.00 0.00 O ATOM 148 CB ARG A 10 2.380 -2.535 1.057 1.00 0.00 C ATOM 149 CG ARG A 10 1.057 -3.203 0.689 1.00 0.00 C ATOM 150 CD ARG A 10 0.856 -4.538 1.375 1.00 0.00 C ATOM 151 NE ARG A 10 -0.441 -5.138 1.002 1.00 0.00 N ATOM 152 CZ ARG A 10 -1.137 -6.019 1.736 1.00 0.00 C ATOM 153 NH1 ARG A 10 -0.693 -6.416 2.928 1.00 0.00 N ATOM 154 NH2 ARG A 10 -2.289 -6.483 1.280 1.00 0.00 N ATOM 0 H ARG A 10 3.927 -0.208 1.624 1.00 0.00 H new ATOM 0 HA ARG A 10 2.393 -1.294 -0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.206 -3.170 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.449 -2.445 2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.235 -2.538 0.953 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.017 -3.346 -0.391 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.665 -5.216 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.901 -4.405 2.456 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.843 -4.858 0.107 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.186 -6.049 3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.232 -7.086 3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.643 -6.171 0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.824 -7.153 1.833 1.00 0.00 H new ATOM 168 N CYS A 11 0.474 0.025 0.325 1.00 0.00 N ATOM 169 CA CYS A 11 -0.466 0.921 0.851 1.00 0.00 C ATOM 170 C CYS A 11 -1.601 0.158 1.452 1.00 0.00 C ATOM 171 O CYS A 11 -2.031 -0.860 0.903 1.00 0.00 O ATOM 172 CB CYS A 11 -0.941 1.917 -0.183 1.00 0.00 C ATOM 173 SG CYS A 11 -1.686 3.396 0.555 1.00 0.00 S ATOM 0 H CYS A 11 0.240 -0.391 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 11 0.015 1.507 1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.099 2.214 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.669 1.436 -0.836 1.00 0.00 H new ATOM 178 N VAL A 12 -2.059 0.606 2.583 1.00 0.00 N ATOM 179 CA VAL A 12 -3.133 -0.055 3.267 1.00 0.00 C ATOM 180 C VAL A 12 -4.428 0.467 2.695 1.00 0.00 C ATOM 181 O VAL A 12 -4.938 1.503 3.115 1.00 0.00 O ATOM 182 CB VAL A 12 -3.077 0.199 4.798 1.00 0.00 C ATOM 183 CG1 VAL A 12 -4.166 -0.583 5.524 1.00 0.00 C ATOM 184 CG2 VAL A 12 -1.700 -0.156 5.349 1.00 0.00 C ATOM 0 H VAL A 12 -1.702 1.436 3.057 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.051 -1.132 3.123 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.255 1.260 4.971 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.103 -0.386 6.594 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.144 -0.273 5.155 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.031 -1.649 5.343 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.679 0.028 6.423 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.492 -1.209 5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.943 0.458 4.861 1.00 0.00 H new ATOM 194 N CYS A 13 -4.925 -0.220 1.712 1.00 0.00 N ATOM 195 CA CYS A 13 -6.119 0.177 1.042 1.00 0.00 C ATOM 196 C CYS A 13 -7.335 -0.205 1.876 1.00 0.00 C ATOM 197 O CYS A 13 -7.285 -1.146 2.687 1.00 0.00 O ATOM 198 CB CYS A 13 -6.184 -0.498 -0.301 1.00 0.00 C ATOM 199 SG CYS A 13 -4.654 -0.363 -1.315 1.00 0.00 S ATOM 0 H CYS A 13 -4.508 -1.078 1.352 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.115 1.258 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.409 -1.554 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.014 -0.072 -0.865 1.00 0.00 H new ATOM 204 N ARG A 14 -8.414 0.491 1.680 1.00 0.00 N ATOM 205 CA ARG A 14 -9.605 0.279 2.451 1.00 0.00 C ATOM 206 C ARG A 14 -10.704 -0.321 1.597 1.00 0.00 C ATOM 207 O ARG A 14 -11.647 0.371 1.218 1.00 0.00 O ATOM 208 CB ARG A 14 -10.073 1.584 3.101 1.00 0.00 C ATOM 209 CG ARG A 14 -9.177 2.095 4.225 1.00 0.00 C ATOM 210 CD ARG A 14 -9.670 3.438 4.754 1.00 0.00 C ATOM 211 NE ARG A 14 -11.098 3.395 5.104 1.00 0.00 N ATOM 212 CZ ARG A 14 -11.747 4.273 5.876 1.00 0.00 C ATOM 213 NH1 ARG A 14 -11.090 5.247 6.514 1.00 0.00 N ATOM 214 NH2 ARG A 14 -13.049 4.159 6.019 1.00 0.00 N ATOM 0 H ARG A 14 -8.495 1.226 0.977 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.370 -0.430 3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.141 2.353 2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -11.079 1.437 3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.155 1.367 5.036 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.155 2.197 3.861 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.089 3.719 5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.503 4.209 4.002 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.644 2.623 4.722 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.078 5.329 6.416 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.601 5.908 7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.550 3.408 5.544 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.558 4.821 6.605 1.00 0.00 H new ATOM 228 N ARG A 15 -10.525 -1.604 1.267 1.00 0.00 N ATOM 229 CA ARG A 15 -11.452 -2.428 0.498 1.00 0.00 C ATOM 230 C ARG A 15 -12.119 -1.654 -0.655 1.00 0.00 C ATOM 231 O ARG A 15 -13.311 -1.338 -0.633 1.00 0.00 O ATOM 232 CB ARG A 15 -12.434 -3.050 1.474 1.00 0.00 C ATOM 233 CG ARG A 15 -13.506 -3.955 0.887 1.00 0.00 C ATOM 234 CD ARG A 15 -14.394 -4.511 1.991 1.00 0.00 C ATOM 235 NE ARG A 15 -13.650 -5.383 2.914 1.00 0.00 N ATOM 236 CZ ARG A 15 -13.410 -5.119 4.216 1.00 0.00 C ATOM 237 NH1 ARG A 15 -13.733 -3.928 4.745 1.00 0.00 N ATOM 238 NH2 ARG A 15 -12.803 -6.027 4.970 1.00 0.00 N ATOM 0 H ARG A 15 -9.688 -2.117 1.544 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.913 -3.225 -0.013 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -11.867 -3.626 2.205 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -12.929 -2.245 2.017 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -14.110 -3.397 0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -13.040 -4.774 0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -14.836 -3.686 2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.216 -5.072 1.546 1.00 0.00 H new ATOM 0 HE ARG A 15 -13.286 -6.259 2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -14.165 -3.211 4.162 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.547 -3.740 5.730 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.520 -6.919 4.565 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.619 -5.832 5.954 1.00 0.00 H new ATOM 252 N GLY A 16 -11.319 -1.301 -1.617 1.00 0.00 N ATOM 253 CA GLY A 16 -11.786 -0.565 -2.760 1.00 0.00 C ATOM 254 C GLY A 16 -11.410 0.896 -2.673 1.00 0.00 C ATOM 255 O GLY A 16 -11.363 1.601 -3.679 1.00 0.00 O ATOM 0 H GLY A 16 -10.322 -1.514 -1.634 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -11.365 -0.996 -3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.869 -0.659 -2.836 1.00 0.00 H new ATOM 259 N VAL A 17 -11.134 1.358 -1.479 1.00 0.00 N ATOM 260 CA VAL A 17 -10.795 2.733 -1.266 1.00 0.00 C ATOM 261 C VAL A 17 -9.306 2.824 -0.984 1.00 0.00 C ATOM 262 O VAL A 17 -8.865 2.804 0.176 1.00 0.00 O ATOM 263 CB VAL A 17 -11.619 3.350 -0.089 1.00 0.00 C ATOM 264 CG1 VAL A 17 -11.316 4.830 0.090 1.00 0.00 C ATOM 265 CG2 VAL A 17 -13.115 3.138 -0.305 1.00 0.00 C ATOM 0 H VAL A 17 -11.139 0.789 -0.633 1.00 0.00 H new ATOM 0 HA VAL A 17 -11.041 3.306 -2.160 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.321 2.834 0.823 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.907 5.225 0.917 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.256 4.961 0.307 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.568 5.366 -0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -13.668 3.575 0.526 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -13.420 3.617 -1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -13.327 2.070 -0.360 1.00 0.00 H new ATOM 275 N CYS A 18 -8.532 2.818 -2.022 1.00 0.00 N ATOM 276 CA CYS A 18 -7.113 2.942 -1.886 1.00 0.00 C ATOM 277 C CYS A 18 -6.718 4.274 -2.483 1.00 0.00 C ATOM 278 O CYS A 18 -6.482 4.342 -3.708 1.00 0.00 O ATOM 279 CB CYS A 18 -6.387 1.792 -2.602 1.00 0.00 C ATOM 280 SG CYS A 18 -4.663 1.538 -2.039 1.00 0.00 S ATOM 281 OXT CYS A 18 -6.730 5.273 -1.760 1.00 0.00 O ATOM 0 H CYS A 18 -8.861 2.728 -2.983 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.829 2.891 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.948 0.870 -2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.383 1.989 -3.674 1.00 0.00 H new TER 286 CYS A 18