USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 115:sc= -0.51 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -7.774 -0.925 1.358 1.00 0.00 N ATOM 26 CA TRP A 2 -7.804 -0.543 -0.052 1.00 0.00 C ATOM 27 C TRP A 2 -6.877 -1.423 -0.884 1.00 0.00 C ATOM 28 O TRP A 2 -7.319 -2.374 -1.530 1.00 0.00 O ATOM 29 CB TRP A 2 -7.416 0.931 -0.209 1.00 0.00 C ATOM 30 CG TRP A 2 -8.558 1.873 0.012 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.396 2.384 -0.938 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.990 2.420 1.263 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.322 3.214 -0.355 1.00 0.00 N ATOM 34 CE2 TRP A 2 -10.094 3.252 0.996 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.552 2.285 2.583 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -10.763 3.946 2.000 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.218 2.975 3.579 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.313 3.796 3.283 1.00 0.00 C ATOM 0 HA TRP A 2 -8.821 -0.685 -0.418 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.619 1.166 0.496 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.013 1.088 -1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.339 2.167 -1.994 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.059 3.719 -0.847 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.709 1.653 2.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.607 4.580 1.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.888 2.879 4.603 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.812 4.321 4.084 1.00 0.00 H new ATOM 49 N CYS A 3 -5.597 -1.096 -0.862 1.00 0.00 N ATOM 50 CA CYS A 3 -4.595 -1.845 -1.611 1.00 0.00 C ATOM 51 C CYS A 3 -3.280 -1.909 -0.841 1.00 0.00 C ATOM 52 O CYS A 3 -2.270 -1.349 -1.264 1.00 0.00 O ATOM 53 CB CYS A 3 -4.372 -1.205 -2.980 1.00 0.00 C ATOM 54 SG CYS A 3 -3.807 -2.367 -4.265 1.00 0.00 S ATOM 0 H CYS A 3 -5.222 -0.311 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.961 -2.862 -1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.303 -0.742 -3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.637 -0.406 -2.880 1.00 0.00 H new ATOM 59 N PHE A 4 -3.300 -2.592 0.298 1.00 0.00 N ATOM 60 CA PHE A 4 -2.111 -2.727 1.132 1.00 0.00 C ATOM 61 C PHE A 4 -1.566 -1.358 1.539 1.00 0.00 C ATOM 62 O PHE A 4 -0.398 -1.228 1.906 1.00 0.00 O ATOM 63 CB PHE A 4 -1.032 -3.525 0.400 1.00 0.00 C ATOM 64 CG PHE A 4 -0.239 -4.422 1.305 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.829 -3.923 2.032 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.563 -5.763 1.430 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.561 -4.745 2.868 1.00 0.00 C ATOM 68 CE2 PHE A 4 0.166 -6.591 2.265 1.00 0.00 C ATOM 69 CZ PHE A 4 1.228 -6.080 2.984 1.00 0.00 C ATOM 0 H PHE A 4 -4.128 -3.061 0.666 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.396 -3.264 2.036 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.501 -4.128 -0.378 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.354 -2.833 -0.099 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.093 -2.879 1.945 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.393 -6.166 0.870 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.392 -4.344 3.429 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.095 -7.635 2.354 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.798 -6.724 3.637 1.00 0.00 H new ATOM 79 N ARG A 5 -2.421 -0.342 1.478 1.00 0.00 N ATOM 80 CA ARG A 5 -2.033 1.014 1.850 1.00 0.00 C ATOM 81 C ARG A 5 -0.930 1.556 0.944 1.00 0.00 C ATOM 82 O ARG A 5 -0.029 2.259 1.405 1.00 0.00 O ATOM 83 CB ARG A 5 -1.573 1.054 3.308 1.00 0.00 C ATOM 84 CG ARG A 5 -2.477 0.275 4.250 1.00 0.00 C ATOM 85 CD ARG A 5 -2.169 0.592 5.706 1.00 0.00 C ATOM 86 NE ARG A 5 -0.897 0.017 6.135 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.737 -1.258 6.478 1.00 0.00 C ATOM 88 NH1 ARG A 5 -1.765 -2.099 6.435 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.453 -1.698 6.864 1.00 0.00 N ATOM 0 H ARG A 5 -3.390 -0.433 1.173 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.910 1.649 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.562 0.653 3.373 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.526 2.092 3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.519 0.514 4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.353 -0.794 4.075 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.143 1.673 5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.971 0.210 6.338 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.083 0.630 6.174 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.683 -1.768 6.138 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.636 -3.076 6.699 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.247 -1.058 6.898 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.574 -2.676 7.127 1.00 0.00 H new ATOM 103 N VAL A 6 -1.009 1.244 -0.345 1.00 0.00 N ATOM 104 CA VAL A 6 -0.012 1.727 -1.298 1.00 0.00 C ATOM 105 C VAL A 6 -0.268 3.198 -1.640 1.00 0.00 C ATOM 106 O VAL A 6 0.020 4.079 -0.830 1.00 0.00 O ATOM 107 CB VAL A 6 0.037 0.875 -2.589 1.00 0.00 C ATOM 108 CG1 VAL A 6 0.884 -0.367 -2.370 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.362 0.501 -3.068 1.00 0.00 C ATOM 0 H VAL A 6 -1.744 0.665 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 6 0.961 1.633 -0.816 1.00 0.00 H new ATOM 0 HB VAL A 6 0.498 1.478 -3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.909 -0.956 -3.287 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.898 -0.073 -2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.453 -0.964 -1.566 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.288 -0.097 -3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.869 -0.076 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.930 1.408 -3.276 1.00 0.00 H new ATOM 119 N CYS A 7 -0.819 3.474 -2.824 1.00 0.00 N ATOM 120 CA CYS A 7 -1.107 4.846 -3.218 1.00 0.00 C ATOM 121 C CYS A 7 -2.362 5.339 -2.521 1.00 0.00 C ATOM 122 O CYS A 7 -3.270 4.558 -2.241 1.00 0.00 O ATOM 123 CB CYS A 7 -1.250 4.952 -4.736 1.00 0.00 C ATOM 124 SG CYS A 7 0.267 5.516 -5.572 1.00 0.00 S ATOM 0 H CYS A 7 -1.071 2.770 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.273 5.479 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.534 3.978 -5.135 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.061 5.641 -4.969 1.00 0.00 H new ATOM 129 N TYR A 8 -2.390 6.635 -2.210 1.00 0.00 N ATOM 130 CA TYR A 8 -3.519 7.237 -1.506 1.00 0.00 C ATOM 131 C TYR A 8 -3.867 6.407 -0.271 1.00 0.00 C ATOM 132 O TYR A 8 -3.245 5.370 -0.024 1.00 0.00 O ATOM 133 CB TYR A 8 -4.734 7.390 -2.431 1.00 0.00 C ATOM 134 CG TYR A 8 -5.330 6.083 -2.905 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.286 5.423 -2.148 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.939 5.514 -4.112 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.837 4.229 -2.576 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.485 4.322 -4.547 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.433 3.682 -3.775 1.00 0.00 C ATOM 140 OH TYR A 8 -6.978 2.494 -4.207 1.00 0.00 O ATOM 0 H TYR A 8 -1.640 7.289 -2.436 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.231 8.237 -1.183 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.504 7.957 -1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.441 7.978 -3.301 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.606 5.849 -1.208 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.197 6.012 -4.719 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.580 3.728 -1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.171 3.893 -5.487 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.585 2.249 -5.071 1.00 0.00 H new ATOM 150 N ARG A 9 -4.838 6.872 0.516 1.00 0.00 N ATOM 151 CA ARG A 9 -5.250 6.173 1.740 1.00 0.00 C ATOM 152 C ARG A 9 -4.058 5.491 2.418 1.00 0.00 C ATOM 153 O ARG A 9 -4.190 4.411 2.996 1.00 0.00 O ATOM 154 CB ARG A 9 -6.335 5.135 1.424 1.00 0.00 C ATOM 155 CG ARG A 9 -7.742 5.610 1.750 1.00 0.00 C ATOM 156 CD ARG A 9 -8.356 6.384 0.595 1.00 0.00 C ATOM 157 NE ARG A 9 -7.623 7.617 0.310 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.624 8.681 1.108 1.00 0.00 C ATOM 159 NH1 ARG A 9 -8.323 8.672 2.237 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.927 9.758 0.776 1.00 0.00 N ATOM 0 H ARG A 9 -5.356 7.731 0.330 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.655 6.916 2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.283 4.877 0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.129 4.223 1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.370 4.751 1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.716 6.241 2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.369 5.756 -0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.393 6.625 0.831 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.079 7.664 -0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.863 7.846 2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.320 9.491 2.845 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.390 9.771 -0.091 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.927 10.574 1.388 1.00 0.00 H new ATOM 174 N GLY A 10 -2.892 6.126 2.330 1.00 0.00 N ATOM 175 CA GLY A 10 -1.693 5.566 2.921 1.00 0.00 C ATOM 176 C GLY A 10 -0.432 6.259 2.442 1.00 0.00 C ATOM 177 O GLY A 10 0.268 6.887 3.234 1.00 0.00 O ATOM 0 H GLY A 10 -2.758 7.020 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.756 5.643 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.634 4.505 2.680 1.00 0.00 H new ATOM 181 N ILE A 11 -0.144 6.153 1.142 1.00 0.00 N ATOM 182 CA ILE A 11 1.049 6.788 0.568 1.00 0.00 C ATOM 183 C ILE A 11 1.142 6.567 -0.952 1.00 0.00 C ATOM 184 O ILE A 11 0.419 7.208 -1.712 1.00 0.00 O ATOM 185 CB ILE A 11 2.352 6.299 1.251 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.202 4.854 1.737 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.731 7.217 2.404 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.440 4.014 1.525 1.00 0.00 C ATOM 0 H ILE A 11 -0.714 5.638 0.471 1.00 0.00 H new ATOM 0 HA ILE A 11 0.943 7.857 0.755 1.00 0.00 H new ATOM 0 HB ILE A 11 3.154 6.328 0.513 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.954 4.860 2.798 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.364 4.389 1.217 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.648 6.856 2.870 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.888 8.228 2.028 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.928 7.225 3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.261 3.003 1.892 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.677 3.977 0.462 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.276 4.455 2.068 1.00 0.00 H new ATOM 200 N CYS A 12 2.034 5.666 -1.393 1.00 0.00 N ATOM 201 CA CYS A 12 2.217 5.377 -2.821 1.00 0.00 C ATOM 202 C CYS A 12 3.475 4.540 -3.046 1.00 0.00 C ATOM 203 O CYS A 12 4.409 4.979 -3.718 1.00 0.00 O ATOM 204 CB CYS A 12 2.326 6.674 -3.642 1.00 0.00 C ATOM 205 SG CYS A 12 0.801 7.168 -4.517 1.00 0.00 S ATOM 0 H CYS A 12 2.641 5.124 -0.777 1.00 0.00 H new ATOM 0 HA CYS A 12 1.342 4.818 -3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.622 7.484 -2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.125 6.556 -4.374 1.00 0.00 H new ATOM 210 N TYR A 13 3.504 3.330 -2.494 1.00 0.00 N ATOM 211 CA TYR A 13 4.663 2.463 -2.669 1.00 0.00 C ATOM 212 C TYR A 13 4.413 1.442 -3.774 1.00 0.00 C ATOM 213 O TYR A 13 4.989 0.357 -3.788 1.00 0.00 O ATOM 214 CB TYR A 13 5.052 1.787 -1.342 1.00 0.00 C ATOM 215 CG TYR A 13 4.281 0.531 -0.996 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.714 -0.716 -1.430 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.130 0.592 -0.221 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.022 -1.864 -1.105 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.432 -0.553 0.107 1.00 0.00 C ATOM 220 CZ TYR A 13 2.882 -1.778 -0.337 1.00 0.00 C ATOM 221 OH TYR A 13 2.191 -2.921 -0.016 1.00 0.00 O ATOM 0 H TYR A 13 2.751 2.933 -1.931 1.00 0.00 H new ATOM 0 HA TYR A 13 5.508 3.078 -2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.113 1.542 -1.378 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.918 2.508 -0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.608 -0.788 -2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.776 1.550 0.130 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.372 -2.825 -1.451 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.537 -0.489 0.709 1.00 0.00 H new ATOM 0 HH TYR A 13 2.225 -3.063 0.953 1.00 0.00 H new ATOM 231 N ARG A 14 3.563 1.827 -4.719 1.00 0.00 N ATOM 232 CA ARG A 14 3.231 0.980 -5.862 1.00 0.00 C ATOM 233 C ARG A 14 2.969 -0.464 -5.435 1.00 0.00 C ATOM 234 O ARG A 14 2.786 -0.746 -4.252 1.00 0.00 O ATOM 235 CB ARG A 14 4.357 1.035 -6.895 1.00 0.00 C ATOM 236 CG ARG A 14 4.902 2.441 -7.122 1.00 0.00 C ATOM 237 CD ARG A 14 6.387 2.526 -6.806 1.00 0.00 C ATOM 238 NE ARG A 14 7.122 3.266 -7.829 1.00 0.00 N ATOM 239 CZ ARG A 14 7.488 2.748 -8.999 1.00 0.00 C ATOM 240 NH1 ARG A 14 7.190 1.489 -9.299 1.00 0.00 N ATOM 241 NH2 ARG A 14 8.154 3.491 -9.873 1.00 0.00 N ATOM 0 H ARG A 14 3.086 2.729 -4.717 1.00 0.00 H new ATOM 0 HA ARG A 14 2.313 1.361 -6.309 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.170 0.386 -6.570 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.991 0.638 -7.842 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.733 2.734 -8.158 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.356 3.148 -6.498 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.525 3.010 -5.839 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.798 1.520 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 14 7.369 4.236 -7.635 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.678 0.913 -8.631 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.473 1.098 -10.197 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.385 4.459 -9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.435 3.095 -10.770 1.00 0.00 H new ATOM 255 N ARG A 15 2.951 -1.371 -6.408 1.00 0.00 N ATOM 256 CA ARG A 15 2.707 -2.786 -6.139 1.00 0.00 C ATOM 257 C ARG A 15 1.268 -3.007 -5.673 1.00 0.00 C ATOM 258 O ARG A 15 1.018 -3.712 -4.696 1.00 0.00 O ATOM 259 CB ARG A 15 3.693 -3.314 -5.090 1.00 0.00 C ATOM 260 CG ARG A 15 4.848 -4.101 -5.689 1.00 0.00 C ATOM 261 CD ARG A 15 6.108 -3.256 -5.783 1.00 0.00 C ATOM 262 NE ARG A 15 6.981 -3.696 -6.868 1.00 0.00 N ATOM 263 CZ ARG A 15 7.667 -4.836 -6.852 1.00 0.00 C ATOM 264 NH1 ARG A 15 7.582 -5.655 -5.810 1.00 0.00 N ATOM 265 NH2 ARG A 15 8.440 -5.160 -7.879 1.00 0.00 N ATOM 0 H ARG A 15 3.103 -1.151 -7.392 1.00 0.00 H new ATOM 0 HA ARG A 15 2.858 -3.339 -7.066 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.092 -2.474 -4.522 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.157 -3.950 -4.385 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.044 -4.982 -5.079 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.572 -4.456 -6.682 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.834 -2.212 -5.938 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.650 -3.306 -4.838 1.00 0.00 H new ATOM 0 HE ARG A 15 7.070 -3.094 -7.686 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.989 -5.411 -5.017 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.110 -6.528 -5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.509 -4.535 -8.682 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.966 -6.034 -7.866 1.00 0.00 H new ATOM 279 N CYS A 16 0.327 -2.396 -6.385 1.00 0.00 N ATOM 280 CA CYS A 16 -1.089 -2.520 -6.055 1.00 0.00 C ATOM 281 C CYS A 16 -1.772 -3.526 -6.972 1.00 0.00 C ATOM 282 O CYS A 16 -2.043 -4.661 -6.581 1.00 0.00 O ATOM 283 CB CYS A 16 -1.775 -1.153 -6.161 1.00 0.00 C ATOM 284 SG CYS A 16 -3.580 -1.198 -5.907 1.00 0.00 S ATOM 0 H CYS A 16 0.520 -1.809 -7.196 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.174 -2.881 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.333 -0.480 -5.426 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.569 -0.731 -7.145 1.00 0.00 H new ATOM 289 N ARG A 17 -2.047 -3.094 -8.191 1.00 0.00 N ATOM 290 CA ARG A 17 -2.700 -3.942 -9.182 1.00 0.00 C ATOM 291 C ARG A 17 -1.746 -4.278 -10.324 1.00 0.00 C ATOM 292 O ARG A 17 -0.518 -4.214 -10.107 1.00 0.00 O ATOM 293 CB ARG A 17 -3.949 -3.253 -9.732 1.00 0.00 C ATOM 294 CG ARG A 17 -3.751 -1.773 -10.027 1.00 0.00 C ATOM 295 CD ARG A 17 -2.713 -1.554 -11.115 1.00 0.00 C ATOM 296 NE ARG A 17 -1.379 -1.333 -10.566 1.00 0.00 N ATOM 297 CZ ARG A 17 -1.036 -0.260 -9.858 1.00 0.00 C ATOM 298 NH1 ARG A 17 -1.925 0.695 -9.616 1.00 0.00 N ATOM 299 NH2 ARG A 17 0.200 -0.139 -9.390 1.00 0.00 N ATOM 300 OXT ARG A 17 -2.236 -4.604 -11.426 1.00 0.00 O ATOM 0 H ARG A 17 -1.828 -2.155 -8.523 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.993 -4.870 -8.691 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.259 -3.758 -10.647 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.761 -3.366 -9.014 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.700 -1.332 -10.334 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.440 -1.258 -9.118 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.693 -2.420 -11.776 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.001 -0.696 -11.723 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.667 -2.044 -10.735 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.876 0.608 -9.973 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.657 1.516 -9.073 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.888 -0.869 -9.573 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.462 0.684 -8.847 1.00 0.00 H new