USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 10.603 1.229 0.157 1.00 0.00 N ATOM 26 CA TRP A 2 9.584 1.699 -0.731 1.00 0.00 C ATOM 27 C TRP A 2 8.212 1.489 -0.129 1.00 0.00 C ATOM 28 O TRP A 2 7.784 0.358 0.089 1.00 0.00 O ATOM 29 CB TRP A 2 9.728 1.001 -2.089 1.00 0.00 C ATOM 30 CG TRP A 2 8.713 1.392 -3.121 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.276 2.649 -3.421 1.00 0.00 C ATOM 32 CD2 TRP A 2 8.055 0.513 -4.031 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.358 2.596 -4.441 1.00 0.00 N ATOM 34 CE2 TRP A 2 7.209 1.296 -4.835 1.00 0.00 C ATOM 35 CE3 TRP A 2 8.092 -0.869 -4.236 1.00 0.00 C ATOM 36 CZ2 TRP A 2 6.410 0.748 -5.825 1.00 0.00 C ATOM 37 CZ3 TRP A 2 7.301 -1.412 -5.222 1.00 0.00 C ATOM 38 CH2 TRP A 2 6.470 -0.606 -6.005 1.00 0.00 C ATOM 0 HA TRP A 2 9.701 2.772 -0.886 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.722 1.211 -2.483 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.668 -0.076 -1.934 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.604 3.553 -2.929 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.867 3.397 -4.840 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.729 -1.498 -3.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.765 1.366 -6.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.323 -2.478 -5.394 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.861 -1.064 -6.770 1.00 0.00 H new ATOM 49 N CYS A 3 7.561 2.575 0.173 1.00 0.00 N ATOM 50 CA CYS A 3 6.240 2.551 0.729 1.00 0.00 C ATOM 51 C CYS A 3 5.257 3.056 -0.293 1.00 0.00 C ATOM 52 O CYS A 3 5.403 4.172 -0.825 1.00 0.00 O ATOM 53 CB CYS A 3 6.168 3.387 2.012 1.00 0.00 C ATOM 54 SG CYS A 3 7.220 2.772 3.373 1.00 0.00 S ATOM 0 H CYS A 3 7.938 3.513 0.038 1.00 0.00 H new ATOM 0 HA CYS A 3 5.987 1.524 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.457 4.412 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.133 3.417 2.354 1.00 0.00 H new ATOM 59 N PHE A 4 4.306 2.237 -0.617 1.00 0.00 N ATOM 60 CA PHE A 4 3.291 2.585 -1.559 1.00 0.00 C ATOM 61 C PHE A 4 1.925 2.319 -0.976 1.00 0.00 C ATOM 62 O PHE A 4 1.727 1.344 -0.255 1.00 0.00 O ATOM 63 CB PHE A 4 3.506 1.866 -2.912 1.00 0.00 C ATOM 64 CG PHE A 4 3.633 0.359 -2.848 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.555 -0.456 -3.128 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.844 -0.234 -2.530 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.680 -1.830 -3.092 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.975 -1.603 -2.488 1.00 0.00 C ATOM 69 CZ PHE A 4 3.894 -2.402 -2.771 1.00 0.00 C ATOM 0 H PHE A 4 4.212 1.298 -0.230 1.00 0.00 H new ATOM 0 HA PHE A 4 3.358 3.653 -1.766 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.672 2.113 -3.569 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.407 2.268 -3.376 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.602 -0.013 -3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.699 0.388 -2.312 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.829 -2.457 -3.315 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.925 -2.048 -2.233 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.994 -3.477 -2.742 1.00 0.00 H new ATOM 79 N ARG A 5 1.002 3.200 -1.241 1.00 0.00 N ATOM 80 CA ARG A 5 -0.334 3.077 -0.710 1.00 0.00 C ATOM 81 C ARG A 5 -1.265 2.575 -1.795 1.00 0.00 C ATOM 82 O ARG A 5 -1.440 3.235 -2.826 1.00 0.00 O ATOM 83 CB ARG A 5 -0.824 4.429 -0.183 1.00 0.00 C ATOM 84 CG ARG A 5 -2.206 4.388 0.461 1.00 0.00 C ATOM 85 CD ARG A 5 -2.696 5.783 0.815 1.00 0.00 C ATOM 86 NE ARG A 5 -2.850 6.629 -0.381 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.549 7.773 -0.439 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.110 8.284 0.654 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.650 8.417 -1.588 1.00 0.00 N ATOM 0 H ARG A 5 1.149 4.021 -1.828 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.325 2.366 0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.107 4.803 0.548 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.841 5.142 -1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.913 3.915 -0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.171 3.774 1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.651 5.712 1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.993 6.251 1.503 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.387 6.320 -1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.011 7.805 1.549 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.639 9.154 0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.198 8.044 -2.423 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.180 9.287 -1.640 1.00 0.00 H new ATOM 103 N VAL A 6 -1.833 1.423 -1.583 1.00 0.00 N ATOM 104 CA VAL A 6 -2.755 0.850 -2.533 1.00 0.00 C ATOM 105 C VAL A 6 -4.157 0.985 -1.981 1.00 0.00 C ATOM 106 O VAL A 6 -4.395 0.679 -0.812 1.00 0.00 O ATOM 107 CB VAL A 6 -2.447 -0.649 -2.805 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.393 -1.224 -3.854 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.005 -0.835 -3.239 1.00 0.00 C ATOM 0 H VAL A 6 -1.674 0.853 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.655 1.383 -3.479 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.601 -1.192 -1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.154 -2.274 -4.023 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.421 -1.138 -3.503 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.281 -0.671 -4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.814 -1.892 -3.423 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.824 -0.269 -4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.340 -0.478 -2.453 1.00 0.00 H new ATOM 119 N CYS A 7 -5.057 1.475 -2.783 1.00 0.00 N ATOM 120 CA CYS A 7 -6.426 1.627 -2.378 1.00 0.00 C ATOM 121 C CYS A 7 -7.325 0.806 -3.280 1.00 0.00 C ATOM 122 O CYS A 7 -7.228 0.886 -4.506 1.00 0.00 O ATOM 123 CB CYS A 7 -6.841 3.103 -2.411 1.00 0.00 C ATOM 124 SG CYS A 7 -5.824 4.206 -1.353 1.00 0.00 S ATOM 0 H CYS A 7 -4.864 1.781 -3.737 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.528 1.268 -1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.789 3.459 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.883 3.181 -2.099 1.00 0.00 H new ATOM 129 N TYR A 8 -8.154 -0.019 -2.685 1.00 0.00 N ATOM 130 CA TYR A 8 -9.115 -0.804 -3.420 1.00 0.00 C ATOM 131 C TYR A 8 -10.422 -0.802 -2.648 1.00 0.00 C ATOM 132 O TYR A 8 -10.428 -1.030 -1.435 1.00 0.00 O ATOM 133 CB TYR A 8 -8.609 -2.249 -3.664 1.00 0.00 C ATOM 134 CG TYR A 8 -8.616 -3.171 -2.451 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.752 -2.977 -1.393 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.488 -4.248 -2.391 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.754 -3.828 -0.306 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.501 -5.100 -1.311 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.630 -4.885 -0.272 1.00 0.00 C ATOM 140 OH TYR A 8 -8.628 -5.740 0.795 1.00 0.00 O ATOM 0 H TYR A 8 -8.180 -0.164 -1.676 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.266 -0.362 -4.405 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.222 -2.701 -4.443 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.591 -2.196 -4.050 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.063 -2.146 -1.416 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.171 -4.421 -3.209 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.070 -3.663 0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.190 -5.931 -1.281 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.309 -6.432 0.661 1.00 0.00 H new ATOM 150 N ARG A 9 -11.514 -0.470 -3.328 1.00 0.00 N ATOM 151 CA ARG A 9 -12.870 -0.406 -2.734 1.00 0.00 C ATOM 152 C ARG A 9 -12.941 0.639 -1.605 1.00 0.00 C ATOM 153 O ARG A 9 -13.867 0.631 -0.784 1.00 0.00 O ATOM 154 CB ARG A 9 -13.300 -1.770 -2.183 1.00 0.00 C ATOM 155 CG ARG A 9 -13.229 -2.918 -3.174 1.00 0.00 C ATOM 156 CD ARG A 9 -13.723 -4.196 -2.533 1.00 0.00 C ATOM 157 NE ARG A 9 -13.003 -4.514 -1.286 1.00 0.00 N ATOM 158 CZ ARG A 9 -13.564 -5.120 -0.219 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.851 -5.476 -0.256 1.00 0.00 N ATOM 160 NH2 ARG A 9 -12.835 -5.368 0.873 1.00 0.00 N ATOM 0 H ARG A 9 -11.496 -0.233 -4.320 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.550 -0.112 -3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.672 -2.012 -1.325 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.323 -1.690 -1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.832 -2.687 -4.052 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.203 -3.048 -3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.788 -4.105 -2.321 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.607 -5.020 -3.237 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.017 -4.259 -1.226 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.408 -5.290 -1.090 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.277 -5.934 0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.852 -5.099 0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.262 -5.826 1.678 1.00 0.00 H new ATOM 174 N GLY A 10 -11.983 1.534 -1.580 1.00 0.00 N ATOM 175 CA GLY A 10 -11.922 2.530 -0.553 1.00 0.00 C ATOM 176 C GLY A 10 -10.950 2.159 0.546 1.00 0.00 C ATOM 177 O GLY A 10 -10.683 2.952 1.438 1.00 0.00 O ATOM 0 H GLY A 10 -11.232 1.588 -2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.626 3.483 -0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.915 2.670 -0.126 1.00 0.00 H new ATOM 181 N ILE A 11 -10.419 0.955 0.488 1.00 0.00 N ATOM 182 CA ILE A 11 -9.491 0.471 1.490 1.00 0.00 C ATOM 183 C ILE A 11 -8.072 0.748 1.054 1.00 0.00 C ATOM 184 O ILE A 11 -7.592 0.193 0.063 1.00 0.00 O ATOM 185 CB ILE A 11 -9.683 -1.050 1.774 1.00 0.00 C ATOM 186 CG1 ILE A 11 -11.126 -1.327 2.230 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.676 -1.555 2.817 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.547 -0.548 3.467 1.00 0.00 C ATOM 0 H ILE A 11 -10.618 0.285 -0.254 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.696 1.004 2.419 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.498 -1.594 0.848 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.806 -1.086 1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.234 -2.393 2.431 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.836 -2.619 2.992 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.662 -1.397 2.450 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.814 -1.009 3.750 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.576 -0.800 3.723 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.893 -0.806 4.300 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.474 0.521 3.266 1.00 0.00 H new ATOM 200 N CYS A 12 -7.435 1.613 1.778 1.00 0.00 N ATOM 201 CA CYS A 12 -6.091 2.025 1.508 1.00 0.00 C ATOM 202 C CYS A 12 -5.144 1.391 2.495 1.00 0.00 C ATOM 203 O CYS A 12 -5.305 1.545 3.710 1.00 0.00 O ATOM 204 CB CYS A 12 -5.989 3.541 1.598 1.00 0.00 C ATOM 205 SG CYS A 12 -6.938 4.440 0.329 1.00 0.00 S ATOM 0 H CYS A 12 -7.845 2.065 2.595 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.819 1.704 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.333 3.858 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.940 3.827 1.520 1.00 0.00 H new ATOM 210 N TYR A 13 -4.191 0.668 1.995 1.00 0.00 N ATOM 211 CA TYR A 13 -3.206 0.044 2.823 1.00 0.00 C ATOM 212 C TYR A 13 -1.825 0.409 2.323 1.00 0.00 C ATOM 213 O TYR A 13 -1.596 0.502 1.105 1.00 0.00 O ATOM 214 CB TYR A 13 -3.417 -1.487 2.901 1.00 0.00 C ATOM 215 CG TYR A 13 -3.376 -2.233 1.574 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.219 -2.857 1.150 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.496 -2.323 0.761 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.173 -3.552 -0.040 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.452 -3.015 -0.433 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.292 -3.628 -0.826 1.00 0.00 C ATOM 221 OH TYR A 13 -3.251 -4.324 -2.012 1.00 0.00 O ATOM 0 H TYR A 13 -4.074 0.493 0.997 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.310 0.414 3.843 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.653 -1.907 3.555 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.381 -1.678 3.373 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.332 -2.799 1.763 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.415 -1.845 1.066 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.258 -4.035 -0.351 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.332 -3.073 -1.057 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.128 -4.281 -2.447 1.00 0.00 H new ATOM 231 N ARG A 14 -0.937 0.689 3.238 1.00 0.00 N ATOM 232 CA ARG A 14 0.404 1.060 2.897 1.00 0.00 C ATOM 233 C ARG A 14 1.286 -0.162 2.916 1.00 0.00 C ATOM 234 O ARG A 14 1.297 -0.920 3.891 1.00 0.00 O ATOM 235 CB ARG A 14 0.947 2.100 3.876 1.00 0.00 C ATOM 236 CG ARG A 14 2.272 2.704 3.447 1.00 0.00 C ATOM 237 CD ARG A 14 2.816 3.671 4.481 1.00 0.00 C ATOM 238 NE ARG A 14 3.305 2.989 5.689 1.00 0.00 N ATOM 239 CZ ARG A 14 4.064 3.566 6.637 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.279 4.880 6.614 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.586 2.827 7.614 1.00 0.00 N ATOM 0 H ARG A 14 -1.126 0.666 4.240 1.00 0.00 H new ATOM 0 HA ARG A 14 0.399 1.496 1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.213 2.898 3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.068 1.637 4.855 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.996 1.907 3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.143 3.223 2.497 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.628 4.250 4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.035 4.378 4.758 1.00 0.00 H new ATOM 0 HE ARG A 14 3.050 2.010 5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.867 5.451 5.876 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.855 5.315 7.334 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.410 1.823 7.643 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.162 3.265 8.333 1.00 0.00 H new ATOM 255 N LYS A 15 1.975 -0.377 1.845 1.00 0.00 N ATOM 256 CA LYS A 15 2.904 -1.459 1.746 1.00 0.00 C ATOM 257 C LYS A 15 4.303 -0.910 1.711 1.00 0.00 C ATOM 258 O LYS A 15 4.679 -0.214 0.777 1.00 0.00 O ATOM 259 CB LYS A 15 2.651 -2.305 0.495 1.00 0.00 C ATOM 260 CG LYS A 15 1.295 -2.997 0.444 1.00 0.00 C ATOM 261 CD LYS A 15 1.098 -3.992 1.591 1.00 0.00 C ATOM 262 CE LYS A 15 2.106 -5.130 1.547 1.00 0.00 C ATOM 263 NZ LYS A 15 1.882 -6.111 2.631 1.00 0.00 N ATOM 0 H LYS A 15 1.910 0.197 1.005 1.00 0.00 H new ATOM 0 HA LYS A 15 2.774 -2.102 2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.748 -1.666 -0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.431 -3.063 0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.506 -2.246 0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.194 -3.520 -0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.186 -3.468 2.543 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.089 -4.401 1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.042 -5.634 0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.114 -4.724 1.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.590 -6.870 2.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.969 -5.636 3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.929 -6.518 2.540 1.00 0.00 H new ATOM 277 N CYS A 16 5.031 -1.149 2.743 1.00 0.00 N ATOM 278 CA CYS A 16 6.408 -0.774 2.794 1.00 0.00 C ATOM 279 C CYS A 16 7.244 -1.990 2.572 1.00 0.00 C ATOM 280 O CYS A 16 7.153 -2.970 3.326 1.00 0.00 O ATOM 281 CB CYS A 16 6.767 -0.120 4.124 1.00 0.00 C ATOM 282 SG CYS A 16 5.999 1.504 4.389 1.00 0.00 S ATOM 0 H CYS A 16 4.690 -1.614 3.585 1.00 0.00 H new ATOM 0 HA CYS A 16 6.599 -0.038 2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.471 -0.786 4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.850 -0.011 4.181 1.00 0.00 H new