USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 128 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 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0438 (180deg=-0.272) USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 10.628 1.125 0.170 1.00 0.00 N ATOM 26 CA TRP A 2 9.626 1.802 -0.599 1.00 0.00 C ATOM 27 C TRP A 2 8.251 1.621 0.030 1.00 0.00 C ATOM 28 O TRP A 2 7.761 0.509 0.154 1.00 0.00 O ATOM 29 CB TRP A 2 9.664 1.267 -2.035 1.00 0.00 C ATOM 30 CG TRP A 2 8.598 1.801 -2.925 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.228 3.098 -3.074 1.00 0.00 C ATOM 32 CD2 TRP A 2 7.783 1.045 -3.815 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.210 3.193 -3.984 1.00 0.00 N ATOM 34 CE2 TRP A 2 6.924 1.948 -4.460 1.00 0.00 C ATOM 35 CE3 TRP A 2 7.695 -0.314 -4.127 1.00 0.00 C ATOM 36 CZ2 TRP A 2 5.983 1.538 -5.393 1.00 0.00 C ATOM 37 CZ3 TRP A 2 6.763 -0.719 -5.057 1.00 0.00 C ATOM 38 CH2 TRP A 2 5.920 0.207 -5.680 1.00 0.00 C ATOM 0 HA TRP A 2 9.830 2.873 -0.614 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.635 1.503 -2.471 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.584 0.180 -2.006 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.672 3.933 -2.551 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.741 4.056 -4.261 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.344 -1.032 -3.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.325 2.247 -5.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.682 -1.766 -5.309 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.201 -0.141 -6.407 1.00 0.00 H new ATOM 49 N CYS A 3 7.656 2.703 0.444 1.00 0.00 N ATOM 50 CA CYS A 3 6.341 2.678 1.033 1.00 0.00 C ATOM 51 C CYS A 3 5.343 3.313 0.089 1.00 0.00 C ATOM 52 O CYS A 3 5.466 4.483 -0.275 1.00 0.00 O ATOM 53 CB CYS A 3 6.334 3.373 2.399 1.00 0.00 C ATOM 54 SG CYS A 3 7.399 2.576 3.660 1.00 0.00 S ATOM 0 H CYS A 3 8.069 3.634 0.384 1.00 0.00 H new ATOM 0 HA CYS A 3 6.051 1.640 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.657 4.406 2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.310 3.403 2.772 1.00 0.00 H new ATOM 59 N PHE A 4 4.371 2.550 -0.304 1.00 0.00 N ATOM 60 CA PHE A 4 3.374 2.970 -1.260 1.00 0.00 C ATOM 61 C PHE A 4 1.995 2.691 -0.705 1.00 0.00 C ATOM 62 O PHE A 4 1.838 1.847 0.162 1.00 0.00 O ATOM 63 CB PHE A 4 3.588 2.230 -2.594 1.00 0.00 C ATOM 64 CG PHE A 4 3.636 0.722 -2.462 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.815 0.083 -2.115 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.510 -0.049 -2.679 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.869 -1.287 -1.989 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.562 -1.424 -2.555 1.00 0.00 C ATOM 69 CZ PHE A 4 3.743 -2.041 -2.209 1.00 0.00 C ATOM 0 H PHE A 4 4.239 1.596 0.033 1.00 0.00 H new ATOM 0 HA PHE A 4 3.466 4.041 -1.443 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.784 2.499 -3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.519 2.575 -3.043 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.706 0.668 -1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.579 0.428 -2.948 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.797 -1.768 -1.717 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.675 -2.015 -2.730 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.784 -3.116 -2.111 1.00 0.00 H new ATOM 79 N ARG A 5 1.017 3.414 -1.154 1.00 0.00 N ATOM 80 CA ARG A 5 -0.330 3.199 -0.693 1.00 0.00 C ATOM 81 C ARG A 5 -1.139 2.546 -1.772 1.00 0.00 C ATOM 82 O ARG A 5 -1.144 3.005 -2.911 1.00 0.00 O ATOM 83 CB ARG A 5 -1.012 4.500 -0.250 1.00 0.00 C ATOM 84 CG ARG A 5 -2.482 4.308 0.129 1.00 0.00 C ATOM 85 CD ARG A 5 -3.160 5.611 0.479 1.00 0.00 C ATOM 86 NE ARG A 5 -2.699 6.171 1.748 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.815 7.457 2.095 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.227 8.358 1.209 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.493 7.839 3.313 1.00 0.00 N ATOM 0 H ARG A 5 1.121 4.161 -1.841 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.273 2.548 0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.474 4.913 0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.943 5.232 -1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.010 3.838 -0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.550 3.627 0.977 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.980 6.333 -0.317 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.237 5.452 0.528 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.258 5.537 2.415 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.457 8.070 0.258 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.313 9.337 1.480 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.156 7.154 3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.581 8.820 3.580 1.00 0.00 H new ATOM 103 N VAL A 6 -1.786 1.482 -1.429 1.00 0.00 N ATOM 104 CA VAL A 6 -2.671 0.811 -2.332 1.00 0.00 C ATOM 105 C VAL A 6 -4.073 0.994 -1.815 1.00 0.00 C ATOM 106 O VAL A 6 -4.309 0.856 -0.611 1.00 0.00 O ATOM 107 CB VAL A 6 -2.375 -0.709 -2.437 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.330 -1.390 -3.409 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.941 -0.964 -2.847 1.00 0.00 C ATOM 0 H VAL A 6 -1.717 1.048 -0.509 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.537 1.238 -3.326 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.528 -1.137 -1.446 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.098 -2.454 -3.462 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.355 -1.259 -3.064 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.221 -0.945 -4.398 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.766 -2.038 -2.911 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.754 -0.507 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.268 -0.531 -2.107 1.00 0.00 H new ATOM 119 N CYS A 7 -4.963 1.354 -2.675 1.00 0.00 N ATOM 120 CA CYS A 7 -6.342 1.458 -2.328 1.00 0.00 C ATOM 121 C CYS A 7 -7.129 0.533 -3.213 1.00 0.00 C ATOM 122 O CYS A 7 -6.990 0.568 -4.437 1.00 0.00 O ATOM 123 CB CYS A 7 -6.848 2.899 -2.457 1.00 0.00 C ATOM 124 SG CYS A 7 -6.017 4.114 -1.364 1.00 0.00 S ATOM 0 H CYS A 7 -4.755 1.586 -3.646 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.471 1.171 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.725 3.220 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.917 2.913 -2.244 1.00 0.00 H new ATOM 129 N TYR A 8 -7.887 -0.336 -2.610 1.00 0.00 N ATOM 130 CA TYR A 8 -8.711 -1.248 -3.341 1.00 0.00 C ATOM 131 C TYR A 8 -10.120 -1.201 -2.794 1.00 0.00 C ATOM 132 O TYR A 8 -10.350 -1.495 -1.614 1.00 0.00 O ATOM 133 CB TYR A 8 -8.120 -2.686 -3.336 1.00 0.00 C ATOM 134 CG TYR A 8 -8.026 -3.371 -1.978 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.986 -3.099 -1.122 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.978 -4.294 -1.571 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.888 -3.721 0.103 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.894 -4.920 -0.348 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.841 -4.628 0.487 1.00 0.00 C ATOM 140 OH TYR A 8 -7.745 -5.236 1.716 1.00 0.00 O ATOM 0 H TYR A 8 -7.950 -0.431 -1.596 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.740 -0.942 -4.387 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.728 -3.309 -3.992 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.121 -2.647 -3.770 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.231 -2.384 -1.415 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.803 -4.527 -2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.061 -3.494 0.760 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.647 -5.633 -0.047 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.499 -5.851 1.837 1.00 0.00 H new ATOM 150 N ARG A 9 -11.044 -0.704 -3.616 1.00 0.00 N ATOM 151 CA ARG A 9 -12.468 -0.623 -3.264 1.00 0.00 C ATOM 152 C ARG A 9 -12.672 0.322 -2.042 1.00 0.00 C ATOM 153 O ARG A 9 -13.690 0.299 -1.360 1.00 0.00 O ATOM 154 CB ARG A 9 -13.038 -2.062 -3.045 1.00 0.00 C ATOM 155 CG ARG A 9 -14.528 -2.144 -2.719 1.00 0.00 C ATOM 156 CD ARG A 9 -15.045 -3.576 -2.753 1.00 0.00 C ATOM 157 NE ARG A 9 -14.275 -4.481 -1.880 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.790 -5.212 -0.876 1.00 0.00 C ATOM 159 NH1 ARG A 9 -16.054 -5.029 -0.490 1.00 0.00 N ATOM 160 NH2 ARG A 9 -14.027 -6.105 -0.243 1.00 0.00 N ATOM 0 H ARG A 9 -10.830 -0.345 -4.546 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.035 -0.181 -4.083 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.849 -2.648 -3.945 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.482 -2.533 -2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.706 -1.718 -1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.088 -1.540 -3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -16.091 -3.587 -2.448 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.007 -3.947 -3.777 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.272 -4.559 -2.051 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.634 -4.332 -0.957 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.440 -5.586 0.272 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.054 -6.233 -0.521 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.417 -6.660 0.519 1.00 0.00 H new ATOM 174 N GLY A 10 -11.700 1.180 -1.819 1.00 0.00 N ATOM 175 CA GLY A 10 -11.775 2.115 -0.731 1.00 0.00 C ATOM 176 C GLY A 10 -10.812 1.789 0.384 1.00 0.00 C ATOM 177 O GLY A 10 -10.495 2.656 1.207 1.00 0.00 O ATOM 0 H GLY A 10 -10.851 1.245 -2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.567 3.118 -1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.791 2.126 -0.336 1.00 0.00 H new ATOM 181 N ILE A 11 -10.338 0.552 0.422 1.00 0.00 N ATOM 182 CA ILE A 11 -9.409 0.137 1.461 1.00 0.00 C ATOM 183 C ILE A 11 -8.023 0.598 1.103 1.00 0.00 C ATOM 184 O ILE A 11 -7.431 0.117 0.141 1.00 0.00 O ATOM 185 CB ILE A 11 -9.411 -1.404 1.697 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.824 -1.895 2.051 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.426 -1.781 2.815 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.403 -1.254 3.302 1.00 0.00 C ATOM 0 H ILE A 11 -10.580 -0.177 -0.250 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.736 0.598 2.393 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.094 -1.889 0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.489 -1.695 1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.799 -2.976 2.187 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.442 -2.861 2.965 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.420 -1.468 2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.717 -1.282 3.739 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.401 -1.651 3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.761 -1.476 4.155 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.462 -0.174 3.164 1.00 0.00 H new ATOM 200 N CYS A 12 -7.532 1.524 1.856 1.00 0.00 N ATOM 201 CA CYS A 12 -6.245 2.099 1.631 1.00 0.00 C ATOM 202 C CYS A 12 -5.269 1.631 2.685 1.00 0.00 C ATOM 203 O CYS A 12 -5.589 1.610 3.879 1.00 0.00 O ATOM 204 CB CYS A 12 -6.355 3.616 1.632 1.00 0.00 C ATOM 205 SG CYS A 12 -7.287 4.314 0.214 1.00 0.00 S ATOM 0 H CYS A 12 -8.023 1.911 2.662 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.873 1.776 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.837 3.932 2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.351 4.040 1.634 1.00 0.00 H new ATOM 210 N TYR A 13 -4.117 1.198 2.251 1.00 0.00 N ATOM 211 CA TYR A 13 -3.091 0.764 3.159 1.00 0.00 C ATOM 212 C TYR A 13 -1.735 1.151 2.620 1.00 0.00 C ATOM 213 O TYR A 13 -1.500 1.106 1.399 1.00 0.00 O ATOM 214 CB TYR A 13 -3.174 -0.766 3.416 1.00 0.00 C ATOM 215 CG TYR A 13 -2.939 -1.659 2.199 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.720 -2.291 2.004 1.00 0.00 C ATOM 217 CD2 TYR A 13 -3.935 -1.868 1.256 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.501 -3.101 0.909 1.00 0.00 C ATOM 219 CE2 TYR A 13 -3.719 -2.678 0.160 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.499 -3.291 -0.007 1.00 0.00 C ATOM 221 OH TYR A 13 -2.276 -4.100 -1.102 1.00 0.00 O ATOM 0 H TYR A 13 -3.864 1.136 1.265 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.243 1.260 4.117 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.443 -1.027 4.181 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.158 -0.994 3.825 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.927 -2.146 2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.895 -1.389 1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.544 -3.584 0.775 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.505 -2.830 -0.564 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.084 -4.132 -1.655 1.00 0.00 H new ATOM 231 N ARG A 14 -0.873 1.583 3.496 1.00 0.00 N ATOM 232 CA ARG A 14 0.473 1.910 3.134 1.00 0.00 C ATOM 233 C ARG A 14 1.309 0.669 3.325 1.00 0.00 C ATOM 234 O ARG A 14 1.502 0.203 4.454 1.00 0.00 O ATOM 235 CB ARG A 14 1.015 3.040 4.013 1.00 0.00 C ATOM 236 CG ARG A 14 2.392 3.547 3.608 1.00 0.00 C ATOM 237 CD ARG A 14 2.353 4.323 2.295 1.00 0.00 C ATOM 238 NE ARG A 14 1.535 5.542 2.390 1.00 0.00 N ATOM 239 CZ ARG A 14 1.426 6.487 1.439 1.00 0.00 C ATOM 240 NH1 ARG A 14 2.091 6.367 0.283 1.00 0.00 N ATOM 241 NH2 ARG A 14 0.668 7.557 1.653 1.00 0.00 N ATOM 0 H ARG A 14 -1.087 1.718 4.484 1.00 0.00 H new ATOM 0 HA ARG A 14 0.508 2.250 2.099 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.312 3.873 3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.058 2.692 5.045 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.788 4.188 4.396 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.075 2.703 3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.369 4.592 2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.955 3.682 1.508 1.00 0.00 H new ATOM 0 HE ARG A 14 1.005 5.683 3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.685 5.555 0.119 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.003 7.088 -0.433 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.170 7.661 2.537 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.584 8.275 0.933 1.00 0.00 H new ATOM 255 N LYS A 15 1.759 0.121 2.256 1.00 0.00 N ATOM 256 CA LYS A 15 2.532 -1.071 2.292 1.00 0.00 C ATOM 257 C LYS A 15 3.964 -0.707 2.007 1.00 0.00 C ATOM 258 O LYS A 15 4.238 0.090 1.106 1.00 0.00 O ATOM 259 CB LYS A 15 2.000 -2.057 1.245 1.00 0.00 C ATOM 260 CG LYS A 15 2.615 -3.452 1.282 1.00 0.00 C ATOM 261 CD LYS A 15 2.393 -4.122 2.630 1.00 0.00 C ATOM 262 CE LYS A 15 2.829 -5.578 2.624 1.00 0.00 C ATOM 263 NZ LYS A 15 2.028 -6.402 1.685 1.00 0.00 N ATOM 0 H LYS A 15 1.600 0.490 1.319 1.00 0.00 H new ATOM 0 HA LYS A 15 2.466 -1.548 3.270 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.922 -2.151 1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.166 -1.632 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.178 -4.065 0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.684 -3.385 1.079 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.946 -3.582 3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.337 -4.061 2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.882 -5.638 2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.738 -5.986 3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.178 -7.410 1.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.020 -6.172 1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.324 -6.202 0.708 1.00 0.00 H new ATOM 277 N CYS A 16 4.854 -1.212 2.788 1.00 0.00 N ATOM 278 CA CYS A 16 6.237 -0.967 2.559 1.00 0.00 C ATOM 279 C CYS A 16 6.898 -2.214 2.036 1.00 0.00 C ATOM 280 O CYS A 16 6.659 -3.322 2.534 1.00 0.00 O ATOM 281 CB CYS A 16 6.929 -0.448 3.815 1.00 0.00 C ATOM 282 SG CYS A 16 6.221 1.117 4.459 1.00 0.00 S ATOM 0 H CYS A 16 4.649 -1.800 3.595 1.00 0.00 H new ATOM 0 HA CYS A 16 6.330 -0.185 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.869 -1.210 4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.986 -0.295 3.599 1.00 0.00 H new