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 -6.257 -1.898 4.088 1.00 0.00 N ATOM 26 CA TRP A 2 -6.661 -3.074 3.316 1.00 0.00 C ATOM 27 C TRP A 2 -5.463 -3.979 3.037 1.00 0.00 C ATOM 28 O TRP A 2 -5.341 -5.057 3.620 1.00 0.00 O ATOM 29 CB TRP A 2 -7.354 -2.688 1.997 1.00 0.00 C ATOM 30 CG TRP A 2 -6.954 -1.352 1.446 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.351 -0.127 1.895 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.094 -1.110 0.327 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.780 0.865 1.135 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.004 0.286 0.165 1.00 0.00 C ATOM 35 CE3 TRP A 2 -5.387 -1.936 -0.549 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -5.235 0.869 -0.839 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.626 -1.355 -1.545 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.553 0.035 -1.682 1.00 0.00 C ATOM 0 HA TRP A 2 -7.383 -3.620 3.922 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.137 -3.453 1.251 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.433 -2.693 2.154 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.018 0.039 2.728 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.912 1.867 1.270 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.434 -3.010 -0.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.179 1.942 -0.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.078 -1.985 -2.230 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.946 0.458 -2.469 1.00 0.00 H new ATOM 49 N CYS A 3 -4.579 -3.535 2.149 1.00 0.00 N ATOM 50 CA CYS A 3 -3.386 -4.305 1.799 1.00 0.00 C ATOM 51 C CYS A 3 -2.558 -3.564 0.755 1.00 0.00 C ATOM 52 O CYS A 3 -3.055 -3.238 -0.319 1.00 0.00 O ATOM 53 CB CYS A 3 -3.774 -5.692 1.274 1.00 0.00 C ATOM 54 SG CYS A 3 -2.362 -6.729 0.763 1.00 0.00 S ATOM 0 H CYS A 3 -4.665 -2.645 1.657 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.785 -4.428 2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.332 -6.217 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.446 -5.570 0.424 1.00 0.00 H new ATOM 59 N PHE A 4 -1.296 -3.295 1.097 1.00 0.00 N ATOM 60 CA PHE A 4 -0.361 -2.578 0.221 1.00 0.00 C ATOM 61 C PHE A 4 -0.431 -1.082 0.463 1.00 0.00 C ATOM 62 O PHE A 4 0.596 -0.409 0.556 1.00 0.00 O ATOM 63 CB PHE A 4 -0.608 -2.872 -1.267 1.00 0.00 C ATOM 64 CG PHE A 4 -0.299 -4.286 -1.667 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.008 -4.679 -1.905 1.00 0.00 C ATOM 66 CD2 PHE A 4 -1.312 -5.220 -1.807 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.298 -5.979 -2.275 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.029 -6.521 -2.177 1.00 0.00 C ATOM 69 CZ PHE A 4 0.279 -6.902 -2.410 1.00 0.00 C ATOM 0 H PHE A 4 -0.890 -3.568 1.992 1.00 0.00 H new ATOM 0 HA PHE A 4 0.636 -2.940 0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.651 -2.658 -1.501 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.001 -2.194 -1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.809 -3.962 -1.800 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.336 -4.928 -1.625 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.321 -6.273 -2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.829 -7.239 -2.284 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.504 -7.919 -2.697 1.00 0.00 H new ATOM 79 N ARG A 5 -1.646 -0.564 0.566 1.00 0.00 N ATOM 80 CA ARG A 5 -1.853 0.861 0.797 1.00 0.00 C ATOM 81 C ARG A 5 -0.992 1.679 -0.159 1.00 0.00 C ATOM 82 O ARG A 5 -0.186 2.509 0.264 1.00 0.00 O ATOM 83 CB ARG A 5 -1.505 1.211 2.244 1.00 0.00 C ATOM 84 CG ARG A 5 -2.708 1.256 3.168 1.00 0.00 C ATOM 85 CD ARG A 5 -2.311 1.715 4.562 1.00 0.00 C ATOM 86 NE ARG A 5 -3.359 2.510 5.196 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.141 3.372 6.189 1.00 0.00 C ATOM 88 NH1 ARG A 5 -1.916 3.554 6.664 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.155 4.051 6.707 1.00 0.00 N ATOM 0 H ARG A 5 -2.505 -1.109 0.493 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.901 1.098 0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.793 0.478 2.624 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.006 2.180 2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.459 1.932 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.165 0.268 3.224 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.091 0.845 5.181 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.395 2.303 4.503 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.315 2.399 4.859 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.133 3.033 6.269 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.757 4.215 7.424 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.099 3.913 6.346 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.991 4.711 7.467 1.00 0.00 H new ATOM 103 N VAL A 6 -1.152 1.422 -1.450 1.00 0.00 N ATOM 104 CA VAL A 6 -0.367 2.120 -2.459 1.00 0.00 C ATOM 105 C VAL A 6 -1.172 3.184 -3.187 1.00 0.00 C ATOM 106 O VAL A 6 -2.183 2.902 -3.830 1.00 0.00 O ATOM 107 CB VAL A 6 0.252 1.158 -3.490 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.664 0.791 -3.067 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.604 -0.089 -3.669 1.00 0.00 C ATOM 0 H VAL A 6 -1.813 0.740 -1.822 1.00 0.00 H new ATOM 0 HA VAL A 6 0.438 2.608 -1.909 1.00 0.00 H new ATOM 0 HB VAL A 6 0.292 1.664 -4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.098 0.110 -3.799 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.272 1.694 -3.006 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.637 0.305 -2.092 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.139 -0.747 -4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.690 -0.611 -2.716 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.597 0.198 -4.016 1.00 0.00 H new ATOM 119 N CYS A 7 -0.694 4.412 -3.070 1.00 0.00 N ATOM 120 CA CYS A 7 -1.317 5.560 -3.692 1.00 0.00 C ATOM 121 C CYS A 7 -2.688 5.800 -3.087 1.00 0.00 C ATOM 122 O CYS A 7 -3.641 6.157 -3.778 1.00 0.00 O ATOM 123 CB CYS A 7 -1.404 5.365 -5.206 1.00 0.00 C ATOM 124 SG CYS A 7 0.221 5.147 -6.007 1.00 0.00 S ATOM 0 H CYS A 7 0.145 4.638 -2.535 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.705 6.442 -3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.024 4.494 -5.417 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.905 6.227 -5.647 1.00 0.00 H new ATOM 129 N TYR A 8 -2.763 5.594 -1.779 1.00 0.00 N ATOM 130 CA TYR A 8 -4.000 5.777 -1.036 1.00 0.00 C ATOM 131 C TYR A 8 -3.764 5.504 0.443 1.00 0.00 C ATOM 132 O TYR A 8 -2.698 5.013 0.828 1.00 0.00 O ATOM 133 CB TYR A 8 -5.088 4.847 -1.573 1.00 0.00 C ATOM 134 CG TYR A 8 -6.491 5.289 -1.227 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.107 6.323 -1.921 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.202 4.673 -0.205 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.388 6.730 -1.607 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.486 5.073 0.115 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.074 6.102 -0.589 1.00 0.00 C ATOM 140 OH TYR A 8 -10.352 6.503 -0.274 1.00 0.00 O ATOM 0 H TYR A 8 -1.972 5.297 -1.207 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.332 6.808 -1.159 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.994 4.781 -2.657 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.924 3.845 -1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.574 6.817 -2.720 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.744 3.867 0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.851 7.537 -2.156 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.025 4.582 0.912 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.693 5.957 0.465 1.00 0.00 H new ATOM 150 N ARG A 9 -4.760 5.833 1.268 1.00 0.00 N ATOM 151 CA ARG A 9 -4.674 5.632 2.716 1.00 0.00 C ATOM 152 C ARG A 9 -3.254 5.852 3.228 1.00 0.00 C ATOM 153 O ARG A 9 -2.792 5.156 4.132 1.00 0.00 O ATOM 154 CB ARG A 9 -5.157 4.226 3.090 1.00 0.00 C ATOM 155 CG ARG A 9 -6.670 4.079 3.081 1.00 0.00 C ATOM 156 CD ARG A 9 -7.279 4.501 4.408 1.00 0.00 C ATOM 157 NE ARG A 9 -8.723 4.281 4.443 1.00 0.00 N ATOM 158 CZ ARG A 9 -9.440 4.230 5.563 1.00 0.00 C ATOM 159 NH1 ARG A 9 -8.851 4.383 6.743 1.00 0.00 N ATOM 160 NH2 ARG A 9 -10.749 4.027 5.505 1.00 0.00 N ATOM 0 H ARG A 9 -5.641 6.242 0.956 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.321 6.370 3.191 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.726 3.506 2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.782 3.974 4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.091 4.684 2.278 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.935 3.043 2.871 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.808 3.943 5.217 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.069 5.556 4.584 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.211 4.159 3.556 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.845 4.540 6.794 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.405 4.343 7.599 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.207 3.910 4.601 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.298 3.988 6.364 1.00 0.00 H new ATOM 174 N GLY A 10 -2.566 6.827 2.641 1.00 0.00 N ATOM 175 CA GLY A 10 -1.205 7.121 3.049 1.00 0.00 C ATOM 176 C GLY A 10 -0.340 7.634 1.911 1.00 0.00 C ATOM 177 O GLY A 10 0.002 8.816 1.873 1.00 0.00 O ATOM 0 H GLY A 10 -2.926 7.417 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.223 7.864 3.847 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.753 6.220 3.463 1.00 0.00 H new ATOM 181 N ILE A 11 0.024 6.744 0.989 1.00 0.00 N ATOM 182 CA ILE A 11 0.869 7.110 -0.153 1.00 0.00 C ATOM 183 C ILE A 11 1.142 5.893 -1.038 1.00 0.00 C ATOM 184 O ILE A 11 0.520 4.845 -0.862 1.00 0.00 O ATOM 185 CB ILE A 11 2.224 7.714 0.302 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.647 7.162 1.670 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.142 9.232 0.341 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.531 5.657 1.786 1.00 0.00 C ATOM 0 H ILE A 11 -0.252 5.762 1.008 1.00 0.00 H new ATOM 0 HA ILE A 11 0.322 7.864 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 11 2.983 7.424 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.679 7.453 1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.034 7.625 2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.100 9.640 0.662 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.902 9.609 -0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.365 9.537 1.042 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.848 5.343 2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.495 5.358 1.624 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.166 5.184 1.037 1.00 0.00 H new ATOM 200 N CYS A 12 2.069 6.032 -1.995 1.00 0.00 N ATOM 201 CA CYS A 12 2.414 4.933 -2.899 1.00 0.00 C ATOM 202 C CYS A 12 3.595 4.136 -2.363 1.00 0.00 C ATOM 203 O CYS A 12 4.752 4.467 -2.618 1.00 0.00 O ATOM 204 CB CYS A 12 2.734 5.447 -4.305 1.00 0.00 C ATOM 205 SG CYS A 12 1.422 6.477 -5.045 1.00 0.00 S ATOM 0 H CYS A 12 2.591 6.893 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 12 1.544 4.279 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.656 6.027 -4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.921 4.594 -4.957 1.00 0.00 H new ATOM 210 N TYR A 13 3.288 3.080 -1.623 1.00 0.00 N ATOM 211 CA TYR A 13 4.319 2.221 -1.050 1.00 0.00 C ATOM 212 C TYR A 13 3.937 0.748 -1.201 1.00 0.00 C ATOM 213 O TYR A 13 3.116 0.217 -0.453 1.00 0.00 O ATOM 214 CB TYR A 13 4.573 2.611 0.413 1.00 0.00 C ATOM 215 CG TYR A 13 3.859 1.769 1.450 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.524 1.995 1.759 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.529 0.761 2.129 1.00 0.00 C ATOM 218 CE1 TYR A 13 1.877 1.235 2.715 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.889 -0.003 3.086 1.00 0.00 C ATOM 220 CZ TYR A 13 2.564 0.239 3.375 1.00 0.00 C ATOM 221 OH TYR A 13 1.922 -0.519 4.328 1.00 0.00 O ATOM 0 H TYR A 13 2.333 2.796 -1.404 1.00 0.00 H new ATOM 0 HA TYR A 13 5.252 2.363 -1.595 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.645 2.557 0.603 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.277 3.651 0.549 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.984 2.776 1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.568 0.570 1.906 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.838 1.421 2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.424 -0.785 3.604 1.00 0.00 H new ATOM 0 HH TYR A 13 2.546 -1.178 4.697 1.00 0.00 H new ATOM 231 N ARG A 14 4.513 0.111 -2.213 1.00 0.00 N ATOM 232 CA ARG A 14 4.219 -1.286 -2.517 1.00 0.00 C ATOM 233 C ARG A 14 4.964 -2.244 -1.590 1.00 0.00 C ATOM 234 O ARG A 14 6.192 -2.317 -1.614 1.00 0.00 O ATOM 235 CB ARG A 14 4.574 -1.588 -3.978 1.00 0.00 C ATOM 236 CG ARG A 14 4.347 -0.415 -4.928 1.00 0.00 C ATOM 237 CD ARG A 14 3.487 -0.815 -6.115 1.00 0.00 C ATOM 238 NE ARG A 14 4.276 -1.427 -7.183 1.00 0.00 N ATOM 239 CZ ARG A 14 3.863 -1.530 -8.444 1.00 0.00 C ATOM 240 NH1 ARG A 14 2.671 -1.066 -8.799 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.643 -2.100 -9.352 1.00 0.00 N ATOM 0 H ARG A 14 5.191 0.542 -2.841 1.00 0.00 H new ATOM 0 HA ARG A 14 3.152 -1.440 -2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.620 -1.889 -4.032 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.980 -2.437 -4.317 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.867 0.402 -4.390 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.308 -0.042 -5.283 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.718 -1.514 -5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.973 0.065 -6.503 1.00 0.00 H new ATOM 0 HE ARG A 14 5.197 -1.797 -6.948 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.067 -0.628 -8.104 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.360 -1.148 -9.767 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.559 -2.459 -9.084 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.327 -2.179 -10.319 1.00 0.00 H new ATOM 255 N ARG A 15 4.200 -2.986 -0.787 1.00 0.00 N ATOM 256 CA ARG A 15 4.766 -3.963 0.148 1.00 0.00 C ATOM 257 C ARG A 15 3.711 -4.429 1.149 1.00 0.00 C ATOM 258 O ARG A 15 3.580 -3.866 2.236 1.00 0.00 O ATOM 259 CB ARG A 15 5.969 -3.380 0.897 1.00 0.00 C ATOM 260 CG ARG A 15 5.718 -1.997 1.473 1.00 0.00 C ATOM 261 CD ARG A 15 6.972 -1.425 2.116 1.00 0.00 C ATOM 262 NE ARG A 15 7.773 -0.656 1.165 1.00 0.00 N ATOM 263 CZ ARG A 15 8.737 -1.178 0.407 1.00 0.00 C ATOM 264 NH1 ARG A 15 9.031 -2.470 0.482 1.00 0.00 N ATOM 265 NH2 ARG A 15 9.408 -0.401 -0.433 1.00 0.00 N ATOM 0 H ARG A 15 3.182 -2.929 -0.765 1.00 0.00 H new ATOM 0 HA ARG A 15 5.103 -4.819 -0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.245 -4.056 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.820 -3.332 0.218 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.376 -1.329 0.682 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.920 -2.049 2.213 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.691 -0.786 2.953 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.574 -2.238 2.523 1.00 0.00 H new ATOM 0 HE ARG A 15 7.582 0.342 1.076 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.517 -3.073 1.124 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.771 -2.860 -0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.186 0.592 -0.497 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.146 -0.797 -1.015 1.00 0.00 H new ATOM 279 N CYS A 16 2.959 -5.462 0.774 1.00 0.00 N ATOM 280 CA CYS A 16 1.913 -6.007 1.637 1.00 0.00 C ATOM 281 C CYS A 16 2.192 -7.470 1.966 1.00 0.00 C ATOM 282 O CYS A 16 2.551 -8.255 1.089 1.00 0.00 O ATOM 283 CB CYS A 16 0.546 -5.877 0.961 1.00 0.00 C ATOM 284 SG CYS A 16 -0.872 -6.229 2.054 1.00 0.00 S ATOM 0 H CYS A 16 3.055 -5.939 -0.123 1.00 0.00 H new ATOM 0 HA CYS A 16 1.907 -5.437 2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.444 -4.866 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.510 -6.556 0.109 1.00 0.00 H new ATOM 289 N ARG A 17 2.025 -7.831 3.235 1.00 0.00 N ATOM 290 CA ARG A 17 2.260 -9.200 3.677 1.00 0.00 C ATOM 291 C ARG A 17 1.045 -10.078 3.393 1.00 0.00 C ATOM 292 O ARG A 17 -0.044 -9.519 3.148 1.00 0.00 O ATOM 293 CB ARG A 17 2.587 -9.229 5.171 1.00 0.00 C ATOM 294 CG ARG A 17 1.499 -8.622 6.044 1.00 0.00 C ATOM 295 CD ARG A 17 0.937 -9.639 7.026 1.00 0.00 C ATOM 296 NE ARG A 17 0.316 -10.773 6.347 1.00 0.00 N ATOM 297 CZ ARG A 17 -0.840 -10.702 5.691 1.00 0.00 C ATOM 298 NH1 ARG A 17 -1.503 -9.555 5.624 1.00 0.00 N ATOM 299 NH2 ARG A 17 -1.335 -11.781 5.100 1.00 0.00 N ATOM 300 OXT ARG A 17 1.194 -11.318 3.420 1.00 0.00 O ATOM 0 H ARG A 17 1.728 -7.194 3.974 1.00 0.00 H new ATOM 0 HA ARG A 17 3.110 -9.594 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.754 -10.261 5.478 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.520 -8.691 5.341 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.904 -7.771 6.592 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.695 -8.242 5.413 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.737 -9.998 7.673 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.202 -9.154 7.668 1.00 0.00 H new ATOM 0 HE ARG A 17 0.796 -11.672 6.377 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.127 -8.722 6.077 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.388 -9.506 5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.830 -12.666 5.148 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.221 -11.726 4.597 1.00 0.00 H new