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+ -167:sc= -0.0286 (180deg=-0.188) USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 10.793 1.733 0.506 1.00 0.00 N ATOM 26 CA TRP A 2 9.847 2.099 -0.512 1.00 0.00 C ATOM 27 C TRP A 2 8.465 1.637 -0.079 1.00 0.00 C ATOM 28 O TRP A 2 8.179 0.438 -0.050 1.00 0.00 O ATOM 29 CB TRP A 2 10.233 1.435 -1.846 1.00 0.00 C ATOM 30 CG TRP A 2 9.426 1.900 -3.024 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.137 1.572 -3.323 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.870 2.762 -4.074 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.747 2.201 -4.481 1.00 0.00 N ATOM 34 CE2 TRP A 2 8.794 2.931 -4.963 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.071 3.413 -4.343 1.00 0.00 C ATOM 36 CZ2 TRP A 2 8.883 3.725 -6.098 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.159 4.198 -5.471 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.071 4.349 -6.335 1.00 0.00 C ATOM 0 HA TRP A 2 9.847 3.180 -0.650 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.287 1.629 -2.043 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.121 0.355 -1.747 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.514 0.914 -2.736 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.824 2.133 -4.911 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.917 3.304 -3.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.044 3.844 -6.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.086 4.706 -5.692 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.174 4.974 -7.210 1.00 0.00 H new ATOM 49 N CYS A 3 7.635 2.549 0.293 1.00 0.00 N ATOM 50 CA CYS A 3 6.308 2.201 0.704 1.00 0.00 C ATOM 51 C CYS A 3 5.307 2.671 -0.327 1.00 0.00 C ATOM 52 O CYS A 3 5.359 3.823 -0.785 1.00 0.00 O ATOM 53 CB CYS A 3 5.994 2.786 2.076 1.00 0.00 C ATOM 54 SG CYS A 3 7.124 2.255 3.413 1.00 0.00 S ATOM 0 H CYS A 3 7.847 3.546 0.323 1.00 0.00 H new ATOM 0 HA CYS A 3 6.240 1.116 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.021 3.873 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.976 2.510 2.349 1.00 0.00 H new ATOM 59 N PHE A 4 4.420 1.795 -0.709 1.00 0.00 N ATOM 60 CA PHE A 4 3.419 2.101 -1.696 1.00 0.00 C ATOM 61 C PHE A 4 2.024 1.920 -1.116 1.00 0.00 C ATOM 62 O PHE A 4 1.791 1.041 -0.286 1.00 0.00 O ATOM 63 CB PHE A 4 3.627 1.262 -2.979 1.00 0.00 C ATOM 64 CG PHE A 4 3.697 -0.239 -2.777 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.913 -0.862 -2.515 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.560 -1.024 -2.870 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.988 -2.232 -2.349 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.629 -2.395 -2.703 1.00 0.00 C ATOM 69 CZ PHE A 4 3.846 -2.999 -2.442 1.00 0.00 C ATOM 0 H PHE A 4 4.370 0.844 -0.344 1.00 0.00 H new ATOM 0 HA PHE A 4 3.523 3.148 -1.981 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.813 1.480 -3.670 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.549 1.589 -3.460 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.811 -0.267 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.607 -0.559 -3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.940 -2.701 -2.147 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.733 -2.994 -2.776 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.901 -4.070 -2.311 1.00 0.00 H new ATOM 79 N ARG A 5 1.126 2.763 -1.534 1.00 0.00 N ATOM 80 CA ARG A 5 -0.238 2.756 -1.068 1.00 0.00 C ATOM 81 C ARG A 5 -1.133 2.110 -2.105 1.00 0.00 C ATOM 82 O ARG A 5 -1.161 2.535 -3.259 1.00 0.00 O ATOM 83 CB ARG A 5 -0.684 4.199 -0.792 1.00 0.00 C ATOM 84 CG ARG A 5 -2.165 4.388 -0.520 1.00 0.00 C ATOM 85 CD ARG A 5 -2.471 5.854 -0.275 1.00 0.00 C ATOM 86 NE ARG A 5 -3.906 6.133 -0.247 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.462 7.282 0.163 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.727 8.218 0.767 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.766 7.472 0.014 1.00 0.00 N ATOM 0 H ARG A 5 1.321 3.491 -2.222 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.310 2.179 -0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.125 4.575 0.065 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.409 4.815 -1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.747 4.024 -1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.461 3.798 0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.027 6.160 0.672 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.003 6.454 -1.056 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.534 5.395 -0.565 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.731 8.063 0.921 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.162 9.088 1.074 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.342 6.745 -0.411 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.193 8.345 0.325 1.00 0.00 H new ATOM 103 N VAL A 6 -1.835 1.089 -1.704 1.00 0.00 N ATOM 104 CA VAL A 6 -2.768 0.416 -2.568 1.00 0.00 C ATOM 105 C VAL A 6 -4.172 0.731 -2.072 1.00 0.00 C ATOM 106 O VAL A 6 -4.443 0.632 -0.872 1.00 0.00 O ATOM 107 CB VAL A 6 -2.555 -1.125 -2.566 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.484 -1.805 -3.565 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.106 -1.480 -2.864 1.00 0.00 C ATOM 0 H VAL A 6 -1.778 0.696 -0.764 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.617 0.764 -3.590 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.796 -1.489 -1.567 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.315 -2.882 -3.544 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.520 -1.595 -3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.282 -1.425 -4.567 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.988 -2.564 -2.856 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.831 -1.092 -3.845 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.460 -1.039 -2.105 1.00 0.00 H new ATOM 119 N CYS A 7 -5.031 1.138 -2.959 1.00 0.00 N ATOM 120 CA CYS A 7 -6.383 1.468 -2.602 1.00 0.00 C ATOM 121 C CYS A 7 -7.370 0.661 -3.410 1.00 0.00 C ATOM 122 O CYS A 7 -7.234 0.536 -4.642 1.00 0.00 O ATOM 123 CB CYS A 7 -6.649 2.958 -2.787 1.00 0.00 C ATOM 124 SG CYS A 7 -5.647 4.048 -1.720 1.00 0.00 S ATOM 0 H CYS A 7 -4.817 1.251 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.514 1.220 -1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.463 3.220 -3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.704 3.152 -2.593 1.00 0.00 H new ATOM 129 N TYR A 8 -8.328 0.085 -2.728 1.00 0.00 N ATOM 130 CA TYR A 8 -9.371 -0.672 -3.358 1.00 0.00 C ATOM 131 C TYR A 8 -10.606 -0.594 -2.476 1.00 0.00 C ATOM 132 O TYR A 8 -10.493 -0.720 -1.259 1.00 0.00 O ATOM 133 CB TYR A 8 -8.929 -2.144 -3.578 1.00 0.00 C ATOM 134 CG TYR A 8 -8.890 -3.024 -2.348 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.975 -2.815 -1.333 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.763 -4.084 -2.227 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.940 -3.641 -0.232 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.738 -4.906 -1.134 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.823 -4.681 -0.140 1.00 0.00 C ATOM 140 OH TYR A 8 -8.780 -5.513 0.942 1.00 0.00 O ATOM 0 H TYR A 8 -8.403 0.131 -1.712 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.594 -0.259 -4.342 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.604 -2.599 -4.303 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.936 -2.139 -4.027 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.278 -1.993 -1.405 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.482 -4.269 -3.012 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.220 -3.469 0.554 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.435 -5.727 -1.055 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.474 -6.199 0.855 1.00 0.00 H new ATOM 150 N ARG A 9 -11.758 -0.279 -3.067 1.00 0.00 N ATOM 151 CA ARG A 9 -13.052 -0.231 -2.345 1.00 0.00 C ATOM 152 C ARG A 9 -13.049 0.894 -1.259 1.00 0.00 C ATOM 153 O ARG A 9 -13.908 0.955 -0.387 1.00 0.00 O ATOM 154 CB ARG A 9 -13.351 -1.629 -1.730 1.00 0.00 C ATOM 155 CG ARG A 9 -14.702 -1.772 -1.052 1.00 0.00 C ATOM 156 CD ARG A 9 -14.892 -3.157 -0.474 1.00 0.00 C ATOM 157 NE ARG A 9 -13.890 -3.502 0.553 1.00 0.00 N ATOM 158 CZ ARG A 9 -13.897 -4.644 1.257 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.855 -5.549 1.048 1.00 0.00 N ATOM 160 NH2 ARG A 9 -12.953 -4.885 2.157 1.00 0.00 N ATOM 0 H ARG A 9 -11.832 -0.048 -4.058 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.848 0.015 -3.048 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.280 -2.376 -2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.573 -1.860 -1.002 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.791 -1.031 -0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.494 -1.566 -1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.889 -3.228 -0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.844 -3.889 -1.280 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.145 -2.830 0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.581 -5.372 0.354 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.861 -6.418 1.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.215 -4.200 2.318 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.965 -5.756 2.688 1.00 0.00 H new ATOM 174 N GLY A 10 -12.108 1.801 -1.358 1.00 0.00 N ATOM 175 CA GLY A 10 -11.988 2.848 -0.370 1.00 0.00 C ATOM 176 C GLY A 10 -11.043 2.451 0.740 1.00 0.00 C ATOM 177 O GLY A 10 -10.839 3.198 1.694 1.00 0.00 O ATOM 0 H GLY A 10 -11.417 1.837 -2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.630 3.761 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.970 3.071 0.048 1.00 0.00 H new ATOM 181 N ILE A 11 -10.477 1.279 0.625 1.00 0.00 N ATOM 182 CA ILE A 11 -9.537 0.788 1.592 1.00 0.00 C ATOM 183 C ILE A 11 -8.150 1.013 1.072 1.00 0.00 C ATOM 184 O ILE A 11 -7.766 0.464 0.035 1.00 0.00 O ATOM 185 CB ILE A 11 -9.740 -0.722 1.898 1.00 0.00 C ATOM 186 CG1 ILE A 11 -11.180 -0.984 2.376 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.722 -1.206 2.939 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.571 -0.195 3.606 1.00 0.00 C ATOM 0 H ILE A 11 -10.657 0.637 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.696 1.330 2.524 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.576 -1.286 0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.870 -0.743 1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.295 -2.047 2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.882 -2.266 3.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.712 -1.057 2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.848 -0.640 3.862 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.598 -0.434 3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.906 -0.453 4.430 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.491 0.871 3.395 1.00 0.00 H new ATOM 200 N CYS A 12 -7.435 1.838 1.747 1.00 0.00 N ATOM 201 CA CYS A 12 -6.102 2.155 1.384 1.00 0.00 C ATOM 202 C CYS A 12 -5.145 1.595 2.399 1.00 0.00 C ATOM 203 O CYS A 12 -5.243 1.891 3.597 1.00 0.00 O ATOM 204 CB CYS A 12 -5.948 3.653 1.276 1.00 0.00 C ATOM 205 SG CYS A 12 -6.850 4.402 -0.121 1.00 0.00 S ATOM 0 H CYS A 12 -7.766 2.321 2.582 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.875 1.709 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.294 4.110 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.889 3.891 1.179 1.00 0.00 H new ATOM 210 N TYR A 13 -4.251 0.777 1.941 1.00 0.00 N ATOM 211 CA TYR A 13 -3.270 0.181 2.789 1.00 0.00 C ATOM 212 C TYR A 13 -1.903 0.411 2.195 1.00 0.00 C ATOM 213 O TYR A 13 -1.749 0.446 0.967 1.00 0.00 O ATOM 214 CB TYR A 13 -3.560 -1.318 3.030 1.00 0.00 C ATOM 215 CG TYR A 13 -3.551 -2.211 1.797 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.434 -2.974 1.481 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.663 -2.315 0.970 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.425 -3.809 0.387 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.654 -3.147 -0.134 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.534 -3.891 -0.416 1.00 0.00 C ATOM 221 OH TYR A 13 -3.531 -4.740 -1.496 1.00 0.00 O ATOM 0 H TYR A 13 -4.181 0.502 0.961 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.307 0.653 3.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.822 -1.701 3.735 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.535 -1.406 3.509 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.556 -2.911 2.106 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.548 -1.737 1.193 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.548 -4.398 0.162 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.523 -3.212 -0.772 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.392 -4.681 -1.961 1.00 0.00 H new ATOM 231 N ARG A 14 -0.933 0.600 3.031 1.00 0.00 N ATOM 232 CA ARG A 14 0.389 0.885 2.572 1.00 0.00 C ATOM 233 C ARG A 14 1.279 -0.311 2.819 1.00 0.00 C ATOM 234 O ARG A 14 1.316 -0.843 3.925 1.00 0.00 O ATOM 235 CB ARG A 14 0.942 2.108 3.293 1.00 0.00 C ATOM 236 CG ARG A 14 2.289 2.571 2.776 1.00 0.00 C ATOM 237 CD ARG A 14 2.859 3.681 3.633 1.00 0.00 C ATOM 238 NE ARG A 14 3.148 3.215 4.991 1.00 0.00 N ATOM 239 CZ ARG A 14 4.070 3.728 5.808 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.847 4.726 5.405 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.219 3.225 7.023 1.00 0.00 N ATOM 0 H ARG A 14 -1.033 0.562 4.045 1.00 0.00 H new ATOM 0 HA ARG A 14 0.360 1.095 1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.228 2.926 3.200 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.030 1.882 4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.982 1.730 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.186 2.920 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.772 4.063 3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.152 4.510 3.674 1.00 0.00 H new ATOM 0 HE ARG A 14 2.598 2.431 5.342 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.742 5.107 4.465 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.549 5.112 6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.631 2.450 7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.922 3.612 7.653 1.00 0.00 H new ATOM 255 N LYS A 15 1.949 -0.744 1.802 1.00 0.00 N ATOM 256 CA LYS A 15 2.871 -1.841 1.903 1.00 0.00 C ATOM 257 C LYS A 15 4.276 -1.318 1.733 1.00 0.00 C ATOM 258 O LYS A 15 4.538 -0.510 0.843 1.00 0.00 O ATOM 259 CB LYS A 15 2.558 -2.915 0.860 1.00 0.00 C ATOM 260 CG LYS A 15 1.201 -3.583 1.043 1.00 0.00 C ATOM 261 CD LYS A 15 1.123 -4.390 2.341 1.00 0.00 C ATOM 262 CE LYS A 15 2.060 -5.597 2.329 1.00 0.00 C ATOM 263 NZ LYS A 15 1.733 -6.555 1.250 1.00 0.00 N ATOM 0 H LYS A 15 1.875 -0.346 0.866 1.00 0.00 H new ATOM 0 HA LYS A 15 2.775 -2.304 2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.599 -2.466 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.335 -3.679 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.421 -2.822 1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.005 -4.241 0.196 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.375 -3.745 3.183 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.099 -4.729 2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.088 -5.254 2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.005 -6.106 3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.241 -7.448 1.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.709 -6.735 1.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.019 -6.156 0.333 1.00 0.00 H new ATOM 277 N CYS A 16 5.154 -1.741 2.573 1.00 0.00 N ATOM 278 CA CYS A 16 6.511 -1.296 2.530 1.00 0.00 C ATOM 279 C CYS A 16 7.439 -2.387 2.063 1.00 0.00 C ATOM 280 O CYS A 16 7.382 -3.536 2.540 1.00 0.00 O ATOM 281 CB CYS A 16 6.956 -0.743 3.883 1.00 0.00 C ATOM 282 SG CYS A 16 6.094 0.789 4.377 1.00 0.00 S ATOM 0 H CYS A 16 4.954 -2.410 3.316 1.00 0.00 H new ATOM 0 HA CYS A 16 6.562 -0.486 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.792 -1.503 4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.028 -0.550 3.851 1.00 0.00 H new