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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 17.405 5.582 -2.252 1.00 0.00 N ATOM 26 CA TRP A 2 16.072 4.990 -2.326 1.00 0.00 C ATOM 27 C TRP A 2 15.765 4.204 -1.057 1.00 0.00 C ATOM 28 O TRP A 2 16.580 3.408 -0.596 1.00 0.00 O ATOM 29 CB TRP A 2 15.986 4.060 -3.538 1.00 0.00 C ATOM 30 CG TRP A 2 14.578 3.582 -3.700 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.074 2.450 -3.156 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.488 4.196 -4.449 1.00 0.00 C ATOM 33 NE1 TRP A 2 12.744 2.332 -3.522 1.00 0.00 N ATOM 34 CE2 TRP A 2 12.338 3.382 -4.319 1.00 0.00 C ATOM 35 CE3 TRP A 2 13.389 5.368 -5.221 1.00 0.00 C ATOM 36 CZ2 TRP A 2 11.131 3.720 -4.931 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.174 5.710 -5.839 1.00 0.00 C ATOM 38 CH2 TRP A 2 11.049 4.887 -5.695 1.00 0.00 C ATOM 0 HA TRP A 2 15.341 5.792 -2.428 1.00 0.00 H new ATOM 0 HB2 TRP A 2 16.309 4.585 -4.437 1.00 0.00 H new ATOM 0 HB3 TRP A 2 16.657 3.211 -3.407 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.620 1.753 -2.538 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.138 1.562 -3.237 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.251 6.008 -5.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 10.266 3.084 -4.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.107 6.612 -6.428 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.119 5.155 -6.174 1.00 0.00 H new ATOM 49 N CYS A 3 14.579 4.434 -0.497 1.00 0.00 N ATOM 50 CA CYS A 3 14.168 3.741 0.721 1.00 0.00 C ATOM 51 C CYS A 3 13.492 2.426 0.374 1.00 0.00 C ATOM 52 O CYS A 3 13.045 2.232 -0.758 1.00 0.00 O ATOM 53 CB CYS A 3 13.196 4.611 1.521 1.00 0.00 C ATOM 54 SG CYS A 3 14.051 6.102 2.088 1.00 0.00 S ATOM 0 H CYS A 3 13.890 5.090 -0.865 1.00 0.00 H new ATOM 0 HA CYS A 3 15.056 3.544 1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.340 4.882 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.809 4.054 2.374 1.00 0.00 H new ATOM 59 N PHE A 4 13.417 1.519 1.345 1.00 0.00 N ATOM 60 CA PHE A 4 12.784 0.220 1.123 1.00 0.00 C ATOM 61 C PHE A 4 11.644 0.021 2.112 1.00 0.00 C ATOM 62 O PHE A 4 11.726 0.449 3.264 1.00 0.00 O ATOM 63 CB PHE A 4 13.813 -0.898 1.289 1.00 0.00 C ATOM 64 CG PHE A 4 14.813 -0.838 0.159 1.00 0.00 C ATOM 65 CD1 PHE A 4 14.521 -1.442 -1.070 1.00 0.00 C ATOM 66 CD2 PHE A 4 16.035 -0.176 0.340 1.00 0.00 C ATOM 67 CE1 PHE A 4 15.449 -1.385 -2.116 1.00 0.00 C ATOM 68 CE2 PHE A 4 16.963 -0.119 -0.706 1.00 0.00 C ATOM 69 CZ PHE A 4 16.671 -0.724 -1.935 1.00 0.00 C ATOM 0 H PHE A 4 13.784 1.657 2.287 1.00 0.00 H new ATOM 0 HA PHE A 4 12.386 0.191 0.109 1.00 0.00 H new ATOM 0 HB2 PHE A 4 14.324 -0.796 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 4 13.314 -1.867 1.296 1.00 0.00 H new ATOM 0 HD1 PHE A 4 13.579 -1.952 -1.211 1.00 0.00 H new ATOM 0 HD2 PHE A 4 16.261 0.291 1.288 1.00 0.00 H new ATOM 0 HE1 PHE A 4 15.223 -1.851 -3.064 1.00 0.00 H new ATOM 0 HE2 PHE A 4 17.904 0.391 -0.566 1.00 0.00 H new ATOM 0 HZ PHE A 4 17.387 -0.681 -2.742 1.00 0.00 H new ATOM 79 N ARG A 5 10.580 -0.627 1.653 1.00 0.00 N ATOM 80 CA ARG A 5 9.423 -0.876 2.503 1.00 0.00 C ATOM 81 C ARG A 5 8.621 -2.058 1.972 1.00 0.00 C ATOM 82 O ARG A 5 7.943 -1.951 0.951 1.00 0.00 O ATOM 83 CB ARG A 5 8.533 0.372 2.547 1.00 0.00 C ATOM 84 CG ARG A 5 8.509 1.030 1.164 1.00 0.00 C ATOM 85 CD ARG A 5 7.498 2.178 1.162 1.00 0.00 C ATOM 86 NE ARG A 5 7.909 3.218 2.095 1.00 0.00 N ATOM 87 CZ ARG A 5 7.099 4.224 2.404 1.00 0.00 C ATOM 88 NH1 ARG A 5 5.909 4.290 1.877 1.00 0.00 N ATOM 89 NH2 ARG A 5 7.495 5.149 3.236 1.00 0.00 N ATOM 0 H ARG A 5 10.495 -0.988 0.703 1.00 0.00 H new ATOM 0 HA ARG A 5 9.771 -1.109 3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.522 0.100 2.850 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.910 1.075 3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.501 1.404 0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.242 0.295 0.405 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.413 2.594 0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.512 1.803 1.437 1.00 0.00 H new ATOM 0 HE ARG A 5 8.836 3.173 2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.599 3.568 1.226 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.288 5.063 2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.426 5.099 3.649 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.873 5.922 3.473 1.00 0.00 H new ATOM 103 N VAL A 6 8.692 -3.188 2.672 1.00 0.00 N ATOM 104 CA VAL A 6 7.959 -4.387 2.259 1.00 0.00 C ATOM 105 C VAL A 6 7.107 -4.916 3.406 1.00 0.00 C ATOM 106 O VAL A 6 7.595 -5.111 4.518 1.00 0.00 O ATOM 107 CB VAL A 6 8.946 -5.465 1.809 1.00 0.00 C ATOM 108 CG1 VAL A 6 8.209 -6.798 1.638 1.00 0.00 C ATOM 109 CG2 VAL A 6 9.574 -5.056 0.475 1.00 0.00 C ATOM 0 H VAL A 6 9.245 -3.301 3.522 1.00 0.00 H new ATOM 0 HA VAL A 6 7.302 -4.125 1.430 1.00 0.00 H new ATOM 0 HB VAL A 6 9.727 -5.577 2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.914 -7.565 1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.761 -7.091 2.588 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.427 -6.687 0.887 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.278 -5.824 0.154 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.792 -4.943 -0.276 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.100 -4.109 0.596 1.00 0.00 H new ATOM 119 N CYS A 7 5.833 -5.175 3.120 1.00 0.00 N ATOM 120 CA CYS A 7 4.925 -5.709 4.133 1.00 0.00 C ATOM 121 C CYS A 7 4.764 -7.211 3.945 1.00 0.00 C ATOM 122 O CYS A 7 4.711 -7.706 2.817 1.00 0.00 O ATOM 123 CB CYS A 7 3.558 -5.034 4.024 1.00 0.00 C ATOM 124 SG CYS A 7 3.781 -3.250 3.813 1.00 0.00 S ATOM 0 H CYS A 7 5.409 -5.026 2.204 1.00 0.00 H new ATOM 0 HA CYS A 7 5.345 -5.510 5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.004 -5.444 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.969 -5.234 4.919 1.00 0.00 H new ATOM 129 N TYR A 8 4.691 -7.939 5.054 1.00 0.00 N ATOM 130 CA TYR A 8 4.534 -9.387 4.992 1.00 0.00 C ATOM 131 C TYR A 8 3.777 -9.893 6.214 1.00 0.00 C ATOM 132 O TYR A 8 2.668 -10.417 6.095 1.00 0.00 O ATOM 133 CB TYR A 8 5.911 -10.054 4.929 1.00 0.00 C ATOM 134 CG TYR A 8 5.746 -11.497 4.520 1.00 0.00 C ATOM 135 CD1 TYR A 8 5.504 -12.476 5.488 1.00 0.00 C ATOM 136 CD2 TYR A 8 5.833 -11.851 3.170 1.00 0.00 C ATOM 137 CE1 TYR A 8 5.345 -13.812 5.106 1.00 0.00 C ATOM 138 CE2 TYR A 8 5.673 -13.187 2.786 1.00 0.00 C ATOM 139 CZ TYR A 8 5.432 -14.170 3.754 1.00 0.00 C ATOM 140 OH TYR A 8 5.274 -15.487 3.376 1.00 0.00 O ATOM 0 H TYR A 8 4.737 -7.555 5.998 1.00 0.00 H new ATOM 0 HA TYR A 8 3.965 -9.639 4.097 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.549 -9.532 4.215 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.403 -9.993 5.900 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.440 -12.201 6.530 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.024 -11.094 2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.155 -14.568 5.853 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.735 -13.460 1.743 1.00 0.00 H new ATOM 0 HH TYR A 8 5.363 -15.561 2.403 1.00 0.00 H new ATOM 150 N ARG A 9 4.385 -9.741 7.386 1.00 0.00 N ATOM 151 CA ARG A 9 3.762 -10.193 8.625 1.00 0.00 C ATOM 152 C ARG A 9 2.650 -9.241 9.049 1.00 0.00 C ATOM 153 O ARG A 9 2.285 -9.180 10.224 1.00 0.00 O ATOM 154 CB ARG A 9 4.810 -10.286 9.739 1.00 0.00 C ATOM 155 CG ARG A 9 5.805 -11.405 9.415 1.00 0.00 C ATOM 156 CD ARG A 9 6.858 -11.486 10.521 1.00 0.00 C ATOM 157 NE ARG A 9 7.698 -10.294 10.507 1.00 0.00 N ATOM 158 CZ ARG A 9 8.662 -10.122 11.407 1.00 0.00 C ATOM 159 NH1 ARG A 9 8.870 -11.028 12.322 1.00 0.00 N ATOM 160 NH2 ARG A 9 9.399 -9.045 11.374 1.00 0.00 N ATOM 0 H ARG A 9 5.302 -9.311 7.504 1.00 0.00 H new ATOM 0 HA ARG A 9 3.332 -11.179 8.449 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.335 -9.336 9.839 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.324 -10.483 10.694 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.282 -12.357 9.326 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.284 -11.213 8.455 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.370 -11.584 11.491 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.474 -12.375 10.382 1.00 0.00 H new ATOM 0 HE ARG A 9 7.544 -9.580 9.795 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.293 -11.869 12.348 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.609 -10.896 13.012 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.235 -8.337 10.659 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.139 -8.912 12.064 1.00 0.00 H new ATOM 174 N GLY A 10 2.115 -8.498 8.086 1.00 0.00 N ATOM 175 CA GLY A 10 1.042 -7.550 8.369 1.00 0.00 C ATOM 176 C GLY A 10 1.603 -6.231 8.875 1.00 0.00 C ATOM 177 O GLY A 10 0.868 -5.258 9.041 1.00 0.00 O ATOM 0 H GLY A 10 2.404 -8.533 7.108 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.456 -7.378 7.466 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.366 -7.971 9.113 1.00 0.00 H new ATOM 181 N ILE A 11 2.914 -6.198 9.113 1.00 0.00 N ATOM 182 CA ILE A 11 3.570 -4.983 9.600 1.00 0.00 C ATOM 183 C ILE A 11 4.524 -4.437 8.545 1.00 0.00 C ATOM 184 O ILE A 11 5.472 -5.111 8.141 1.00 0.00 O ATOM 185 CB ILE A 11 4.343 -5.287 10.884 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.362 -5.723 11.976 1.00 0.00 C ATOM 187 CG2 ILE A 11 5.086 -4.029 11.338 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.139 -6.288 13.167 1.00 0.00 C ATOM 0 H ILE A 11 3.540 -6.992 8.978 1.00 0.00 H new ATOM 0 HA ILE A 11 2.806 -4.234 9.807 1.00 0.00 H new ATOM 0 HB ILE A 11 5.060 -6.087 10.699 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.755 -4.875 12.294 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.678 -6.476 11.585 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.638 -4.243 12.253 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.782 -3.716 10.559 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.368 -3.230 11.525 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.440 -6.598 13.944 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.726 -7.147 12.844 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.805 -5.522 13.563 1.00 0.00 H new ATOM 200 N CYS A 12 4.266 -3.209 8.102 1.00 0.00 N ATOM 201 CA CYS A 12 5.106 -2.578 7.089 1.00 0.00 C ATOM 202 C CYS A 12 6.282 -1.867 7.744 1.00 0.00 C ATOM 203 O CYS A 12 6.115 -1.131 8.716 1.00 0.00 O ATOM 204 CB CYS A 12 4.282 -1.577 6.279 1.00 0.00 C ATOM 205 SG CYS A 12 2.927 -2.444 5.456 1.00 0.00 S ATOM 0 H CYS A 12 3.488 -2.635 8.426 1.00 0.00 H new ATOM 0 HA CYS A 12 5.489 -3.351 6.423 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.887 -0.800 6.933 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.913 -1.082 5.541 1.00 0.00 H new ATOM 210 N TYR A 13 7.477 -2.096 7.205 1.00 0.00 N ATOM 211 CA TYR A 13 8.695 -1.481 7.739 1.00 0.00 C ATOM 212 C TYR A 13 9.234 -0.433 6.777 1.00 0.00 C ATOM 213 O TYR A 13 8.939 -0.468 5.585 1.00 0.00 O ATOM 214 CB TYR A 13 9.760 -2.551 7.969 1.00 0.00 C ATOM 215 CG TYR A 13 9.336 -3.446 9.109 1.00 0.00 C ATOM 216 CD1 TYR A 13 9.609 -3.069 10.430 1.00 0.00 C ATOM 217 CD2 TYR A 13 8.670 -4.647 8.847 1.00 0.00 C ATOM 218 CE1 TYR A 13 9.216 -3.897 11.489 1.00 0.00 C ATOM 219 CE2 TYR A 13 8.278 -5.476 9.906 1.00 0.00 C ATOM 220 CZ TYR A 13 8.549 -5.099 11.227 1.00 0.00 C ATOM 221 OH TYR A 13 8.163 -5.916 12.270 1.00 0.00 O ATOM 0 H TYR A 13 7.631 -2.702 6.399 1.00 0.00 H new ATOM 0 HA TYR A 13 8.449 -0.999 8.685 1.00 0.00 H new ATOM 0 HB2 TYR A 13 9.901 -3.140 7.063 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.718 -2.083 8.197 1.00 0.00 H new ATOM 0 HD1 TYR A 13 10.122 -2.140 10.632 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.458 -4.936 7.828 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.428 -3.608 12.508 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.767 -6.406 9.704 1.00 0.00 H new ATOM 0 HH TYR A 13 7.711 -6.710 11.914 1.00 0.00 H new ATOM 231 N ARG A 14 10.025 0.502 7.297 1.00 0.00 N ATOM 232 CA ARG A 14 10.603 1.553 6.462 1.00 0.00 C ATOM 233 C ARG A 14 12.094 1.679 6.736 1.00 0.00 C ATOM 234 O ARG A 14 12.518 1.790 7.885 1.00 0.00 O ATOM 235 CB ARG A 14 9.914 2.889 6.745 1.00 0.00 C ATOM 236 CG ARG A 14 10.456 3.953 5.788 1.00 0.00 C ATOM 237 CD ARG A 14 9.762 5.289 6.058 1.00 0.00 C ATOM 238 NE ARG A 14 10.151 6.273 5.055 1.00 0.00 N ATOM 239 CZ ARG A 14 11.348 6.853 5.087 1.00 0.00 C ATOM 240 NH1 ARG A 14 12.200 6.538 6.025 1.00 0.00 N ATOM 241 NH2 ARG A 14 11.670 7.737 4.182 1.00 0.00 N ATOM 0 H ARG A 14 10.279 0.554 8.283 1.00 0.00 H new ATOM 0 HA ARG A 14 10.453 1.288 5.415 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.836 2.788 6.621 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.090 3.190 7.778 1.00 0.00 H new ATOM 0 HG2 ARG A 14 11.533 4.059 5.918 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.288 3.647 4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.680 5.154 6.045 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.026 5.649 7.052 1.00 0.00 H new ATOM 0 HE ARG A 14 9.494 6.521 4.316 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.948 5.848 6.732 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.118 6.982 6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.004 7.983 3.450 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.588 8.181 4.207 1.00 0.00 H new ATOM 255 N ARG A 15 12.891 1.667 5.670 1.00 0.00 N ATOM 256 CA ARG A 15 14.341 1.786 5.811 1.00 0.00 C ATOM 257 C ARG A 15 14.904 2.719 4.749 1.00 0.00 C ATOM 258 O ARG A 15 14.456 2.715 3.604 1.00 0.00 O ATOM 259 CB ARG A 15 14.993 0.410 5.684 1.00 0.00 C ATOM 260 CG ARG A 15 14.540 -0.476 6.844 1.00 0.00 C ATOM 261 CD ARG A 15 15.135 -1.876 6.684 1.00 0.00 C ATOM 262 NE ARG A 15 16.587 -1.821 6.807 1.00 0.00 N ATOM 263 CZ ARG A 15 17.179 -1.847 7.999 1.00 0.00 C ATOM 264 NH1 ARG A 15 16.456 -1.911 9.082 1.00 0.00 N ATOM 265 NH2 ARG A 15 18.479 -1.808 8.082 1.00 0.00 N ATOM 0 H ARG A 15 12.562 1.577 4.709 1.00 0.00 H new ATOM 0 HA ARG A 15 14.560 2.200 6.795 1.00 0.00 H new ATOM 0 HB2 ARG A 15 14.719 -0.048 4.734 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.079 0.508 5.689 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.857 -0.041 7.792 1.00 0.00 H new ATOM 0 HG3 ARG A 15 13.452 -0.533 6.868 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.723 -2.543 7.441 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.860 -2.288 5.713 1.00 0.00 H new ATOM 0 HE ARG A 15 17.159 -1.762 5.965 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.439 -1.941 9.015 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.908 -1.931 9.996 1.00 0.00 H new ATOM 0 HH21 ARG A 15 19.043 -1.758 7.234 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.933 -1.828 8.995 1.00 0.00 H new ATOM 279 N CYS A 16 15.895 3.518 5.133 1.00 0.00 N ATOM 280 CA CYS A 16 16.521 4.455 4.202 1.00 0.00 C ATOM 281 C CYS A 16 18.033 4.461 4.388 1.00 0.00 C ATOM 282 O CYS A 16 18.540 4.077 5.443 1.00 0.00 O ATOM 283 CB CYS A 16 15.965 5.862 4.425 1.00 0.00 C ATOM 284 SG CYS A 16 14.183 5.871 4.091 1.00 0.00 S ATOM 0 H CYS A 16 16.281 3.537 6.077 1.00 0.00 H new ATOM 0 HA CYS A 16 16.295 4.137 3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.155 6.181 5.450 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.471 6.572 3.771 1.00 0.00 H new ATOM 289 N ARG A 17 18.751 4.900 3.358 1.00 0.00 N ATOM 290 CA ARG A 17 20.207 4.952 3.420 1.00 0.00 C ATOM 291 C ARG A 17 20.751 5.945 2.400 1.00 0.00 C ATOM 292 O ARG A 17 21.066 7.085 2.743 1.00 0.00 O ATOM 293 CB ARG A 17 20.792 3.566 3.151 1.00 0.00 C ATOM 294 CG ARG A 17 22.311 3.606 3.334 1.00 0.00 C ATOM 295 CD ARG A 17 22.890 2.206 3.121 1.00 0.00 C ATOM 296 NE ARG A 17 22.669 1.771 1.748 1.00 0.00 N ATOM 297 CZ ARG A 17 23.001 0.545 1.351 1.00 0.00 C ATOM 298 NH1 ARG A 17 23.535 -0.290 2.198 1.00 0.00 N ATOM 299 NH2 ARG A 17 22.790 0.179 0.116 1.00 0.00 N ATOM 0 H ARG A 17 18.351 5.223 2.477 1.00 0.00 H new ATOM 0 HA ARG A 17 20.498 5.279 4.418 1.00 0.00 H new ATOM 0 HB2 ARG A 17 20.353 2.836 3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 17 20.546 3.246 2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 17 22.755 4.306 2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 17 22.558 3.965 4.333 1.00 0.00 H new ATOM 0 HD2 ARG A 17 23.957 2.209 3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.424 1.503 3.812 1.00 0.00 H new ATOM 0 HE ARG A 17 22.252 2.418 1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 17 23.698 -0.003 3.163 1.00 0.00 H new ATOM 0 HH12 ARG A 17 23.790 -1.230 1.895 1.00 0.00 H new ATOM 0 HH21 ARG A 17 22.371 0.833 -0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 17 23.045 -0.761 -0.188 1.00 0.00 H new