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 -69:sc= -0.918 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -7.704 -0.368 -0.708 1.00 0.00 N ATOM 26 CA TRP A 2 -8.320 -0.727 -1.984 1.00 0.00 C ATOM 27 C TRP A 2 -7.447 -1.698 -2.783 1.00 0.00 C ATOM 28 O TRP A 2 -7.831 -2.144 -3.864 1.00 0.00 O ATOM 29 CB TRP A 2 -8.598 0.528 -2.810 1.00 0.00 C ATOM 30 CG TRP A 2 -9.831 1.255 -2.376 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.984 1.996 -1.240 1.00 0.00 C ATOM 32 CD2 TRP A 2 -11.087 1.309 -3.064 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.256 2.511 -1.180 1.00 0.00 N ATOM 34 CE2 TRP A 2 -11.954 2.102 -2.287 1.00 0.00 C ATOM 35 CE3 TRP A 2 -11.563 0.763 -4.259 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -13.268 2.364 -2.670 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.866 1.023 -4.637 1.00 0.00 C ATOM 38 CH2 TRP A 2 -13.705 1.817 -3.845 1.00 0.00 C ATOM 0 HA TRP A 2 -9.262 -1.230 -1.764 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.743 1.200 -2.738 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.698 0.250 -3.859 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.217 2.154 -0.497 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.622 3.102 -0.433 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.924 0.149 -4.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.917 2.976 -2.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.244 0.607 -5.559 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -14.719 2.001 -4.169 1.00 0.00 H new ATOM 49 N CYS A 3 -6.278 -2.030 -2.240 1.00 0.00 N ATOM 50 CA CYS A 3 -5.356 -2.955 -2.895 1.00 0.00 C ATOM 51 C CYS A 3 -4.097 -3.132 -2.054 1.00 0.00 C ATOM 52 O CYS A 3 -2.985 -2.876 -2.514 1.00 0.00 O ATOM 53 CB CYS A 3 -4.991 -2.465 -4.300 1.00 0.00 C ATOM 54 SG CYS A 3 -4.157 -0.847 -4.340 1.00 0.00 S ATOM 0 H CYS A 3 -5.946 -1.671 -1.345 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.855 -3.919 -2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.345 -3.205 -4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.900 -2.406 -4.899 1.00 0.00 H new ATOM 59 N PHE A 4 -4.288 -3.567 -0.809 1.00 0.00 N ATOM 60 CA PHE A 4 -3.179 -3.775 0.119 1.00 0.00 C ATOM 61 C PHE A 4 -2.588 -2.442 0.558 1.00 0.00 C ATOM 62 O PHE A 4 -1.383 -2.339 0.794 1.00 0.00 O ATOM 63 CB PHE A 4 -2.089 -4.647 -0.516 1.00 0.00 C ATOM 64 CG PHE A 4 -0.996 -5.036 0.442 1.00 0.00 C ATOM 65 CD1 PHE A 4 -1.303 -5.539 1.698 1.00 0.00 C ATOM 66 CD2 PHE A 4 0.337 -4.900 0.087 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.301 -5.898 2.580 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.344 -5.258 0.967 1.00 0.00 C ATOM 69 CZ PHE A 4 1.023 -5.757 2.213 1.00 0.00 C ATOM 0 H PHE A 4 -5.205 -3.783 -0.419 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.570 -4.292 0.995 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.547 -5.551 -0.919 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.650 -4.110 -1.357 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.337 -5.651 1.990 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.593 -4.510 -0.887 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.553 -6.288 3.555 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.379 -5.147 0.679 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.807 -6.037 2.901 1.00 0.00 H new ATOM 79 N ARG A 5 -3.446 -1.422 0.663 1.00 0.00 N ATOM 80 CA ARG A 5 -3.022 -0.080 1.071 1.00 0.00 C ATOM 81 C ARG A 5 -1.623 0.239 0.550 1.00 0.00 C ATOM 82 O ARG A 5 -0.646 0.168 1.295 1.00 0.00 O ATOM 83 CB ARG A 5 -3.053 0.046 2.597 1.00 0.00 C ATOM 84 CG ARG A 5 -2.416 -1.131 3.319 1.00 0.00 C ATOM 85 CD ARG A 5 -2.055 -0.779 4.754 1.00 0.00 C ATOM 86 NE ARG A 5 -3.082 0.041 5.395 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.858 0.819 6.451 1.00 0.00 C ATOM 88 NH1 ARG A 5 -1.648 0.884 6.993 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.846 1.536 6.968 1.00 0.00 N ATOM 0 H ARG A 5 -4.444 -1.502 0.470 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.719 0.638 0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.538 0.962 2.888 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.088 0.145 2.924 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.103 -1.977 3.313 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.520 -1.445 2.784 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.914 -1.695 5.327 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.105 -0.245 4.768 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.026 0.015 5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.883 0.336 6.600 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.483 1.482 7.802 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.778 1.491 6.556 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.674 2.132 7.777 1.00 0.00 H new ATOM 103 N VAL A 6 -1.523 0.568 -0.737 1.00 0.00 N ATOM 104 CA VAL A 6 -0.232 0.866 -1.336 1.00 0.00 C ATOM 105 C VAL A 6 -0.160 2.293 -1.874 1.00 0.00 C ATOM 106 O VAL A 6 0.332 3.185 -1.186 1.00 0.00 O ATOM 107 CB VAL A 6 0.133 -0.128 -2.467 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.247 -1.059 -2.015 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.080 -0.933 -2.918 1.00 0.00 C ATOM 0 H VAL A 6 -2.315 0.633 -1.376 1.00 0.00 H new ATOM 0 HA VAL A 6 0.495 0.760 -0.531 1.00 0.00 H new ATOM 0 HB VAL A 6 0.482 0.454 -3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.492 -1.751 -2.821 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.130 -0.473 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.919 -1.621 -1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.786 -1.620 -3.712 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.474 -1.501 -2.075 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.848 -0.255 -3.290 1.00 0.00 H new ATOM 119 N CYS A 7 -0.606 2.512 -3.116 1.00 0.00 N ATOM 120 CA CYS A 7 -0.519 3.846 -3.708 1.00 0.00 C ATOM 121 C CYS A 7 -1.742 4.723 -3.455 1.00 0.00 C ATOM 122 O CYS A 7 -2.637 4.809 -4.297 1.00 0.00 O ATOM 123 CB CYS A 7 -0.239 3.776 -5.207 1.00 0.00 C ATOM 124 SG CYS A 7 0.962 5.030 -5.778 1.00 0.00 S ATOM 0 H CYS A 7 -1.021 1.800 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 7 0.320 4.321 -3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.138 2.783 -5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.175 3.905 -5.751 1.00 0.00 H new ATOM 129 N TYR A 8 -1.739 5.412 -2.307 1.00 0.00 N ATOM 130 CA TYR A 8 -2.806 6.346 -1.923 1.00 0.00 C ATOM 131 C TYR A 8 -2.900 6.482 -0.395 1.00 0.00 C ATOM 132 O TYR A 8 -2.001 7.049 0.228 1.00 0.00 O ATOM 133 CB TYR A 8 -4.167 5.965 -2.534 1.00 0.00 C ATOM 134 CG TYR A 8 -4.524 4.497 -2.453 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.899 3.650 -1.546 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.501 3.965 -3.283 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.241 2.317 -1.470 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.844 2.631 -3.214 1.00 0.00 C ATOM 139 CZ TYR A 8 -5.214 1.811 -2.307 1.00 0.00 C ATOM 140 OH TYR A 8 -5.560 0.483 -2.227 1.00 0.00 O ATOM 0 H TYR A 8 -0.993 5.337 -1.615 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.538 7.319 -2.334 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.946 6.540 -2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.174 6.266 -3.582 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.134 4.042 -0.891 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.001 4.606 -3.994 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.749 1.671 -0.758 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.604 2.232 -3.869 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.818 -0.068 -2.553 1.00 0.00 H new ATOM 150 N ARG A 9 -3.988 5.980 0.202 1.00 0.00 N ATOM 151 CA ARG A 9 -4.207 6.057 1.649 1.00 0.00 C ATOM 152 C ARG A 9 -2.892 6.136 2.443 1.00 0.00 C ATOM 153 O ARG A 9 -2.150 5.159 2.547 1.00 0.00 O ATOM 154 CB ARG A 9 -5.065 4.859 2.104 1.00 0.00 C ATOM 155 CG ARG A 9 -4.297 3.745 2.804 1.00 0.00 C ATOM 156 CD ARG A 9 -5.202 2.566 3.134 1.00 0.00 C ATOM 157 NE ARG A 9 -6.511 2.998 3.618 1.00 0.00 N ATOM 158 CZ ARG A 9 -6.729 3.480 4.838 1.00 0.00 C ATOM 159 NH1 ARG A 9 -5.728 3.595 5.703 1.00 0.00 N ATOM 160 NH2 ARG A 9 -7.952 3.848 5.196 1.00 0.00 N ATOM 0 H ARG A 9 -4.739 5.510 -0.304 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.741 6.984 1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.842 5.223 2.777 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.569 4.440 1.233 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.479 3.410 2.167 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.850 4.130 3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.330 1.948 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.724 1.943 3.890 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.305 2.926 2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.786 3.313 5.433 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.901 3.965 6.637 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.725 3.761 4.536 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.120 4.218 6.132 1.00 0.00 H new ATOM 174 N GLY A 10 -2.620 7.314 3.003 1.00 0.00 N ATOM 175 CA GLY A 10 -1.412 7.509 3.788 1.00 0.00 C ATOM 176 C GLY A 10 -0.205 7.911 2.955 1.00 0.00 C ATOM 177 O GLY A 10 0.377 8.974 3.166 1.00 0.00 O ATOM 0 H GLY A 10 -3.216 8.138 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.597 8.277 4.540 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.183 6.587 4.323 1.00 0.00 H new ATOM 181 N ILE A 11 0.178 7.049 2.021 1.00 0.00 N ATOM 182 CA ILE A 11 1.332 7.298 1.158 1.00 0.00 C ATOM 183 C ILE A 11 1.210 6.478 -0.123 1.00 0.00 C ATOM 184 O ILE A 11 0.617 5.398 -0.111 1.00 0.00 O ATOM 185 CB ILE A 11 2.653 6.951 1.890 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.833 6.854 0.906 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.497 5.660 2.685 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.055 5.466 0.332 1.00 0.00 C ATOM 0 H ILE A 11 -0.296 6.164 1.839 1.00 0.00 H new ATOM 0 HA ILE A 11 1.351 8.358 0.904 1.00 0.00 H new ATOM 0 HB ILE A 11 2.875 7.760 2.586 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.665 7.551 0.085 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.742 7.174 1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.434 5.430 3.193 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.704 5.781 3.423 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.242 4.845 2.008 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.904 5.486 -0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.257 4.765 1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.163 5.149 -0.208 1.00 0.00 H new ATOM 200 N CYS A 12 1.750 6.984 -1.233 1.00 0.00 N ATOM 201 CA CYS A 12 1.651 6.256 -2.491 1.00 0.00 C ATOM 202 C CYS A 12 2.771 5.237 -2.655 1.00 0.00 C ATOM 203 O CYS A 12 3.887 5.580 -3.047 1.00 0.00 O ATOM 204 CB CYS A 12 1.631 7.189 -3.705 1.00 0.00 C ATOM 205 SG CYS A 12 0.333 6.771 -4.924 1.00 0.00 S ATOM 0 H CYS A 12 2.248 7.873 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 12 0.699 5.726 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.482 8.213 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.604 7.155 -4.196 1.00 0.00 H new ATOM 210 N TYR A 13 2.457 3.979 -2.374 1.00 0.00 N ATOM 211 CA TYR A 13 3.421 2.900 -2.509 1.00 0.00 C ATOM 212 C TYR A 13 3.325 2.273 -3.897 1.00 0.00 C ATOM 213 O TYR A 13 2.379 1.545 -4.196 1.00 0.00 O ATOM 214 CB TYR A 13 3.179 1.840 -1.438 1.00 0.00 C ATOM 215 CG TYR A 13 4.444 1.162 -0.970 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.262 1.758 -0.020 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.818 -0.071 -1.482 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.420 1.144 0.407 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.974 -0.696 -1.061 1.00 0.00 C ATOM 220 CZ TYR A 13 6.774 -0.086 -0.116 1.00 0.00 C ATOM 221 OH TYR A 13 7.929 -0.703 0.307 1.00 0.00 O ATOM 0 H TYR A 13 1.537 3.682 -2.050 1.00 0.00 H new ATOM 0 HA TYR A 13 4.422 3.311 -2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.686 2.303 -0.583 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.496 1.087 -1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.987 2.718 0.391 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.194 -0.550 -2.222 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.047 1.621 1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.251 -1.657 -1.469 1.00 0.00 H new ATOM 0 HH TYR A 13 8.031 -1.560 -0.157 1.00 0.00 H new ATOM 231 N ARG A 14 4.304 2.572 -4.744 1.00 0.00 N ATOM 232 CA ARG A 14 4.327 2.053 -6.110 1.00 0.00 C ATOM 233 C ARG A 14 4.164 0.532 -6.138 1.00 0.00 C ATOM 234 O ARG A 14 5.141 -0.210 -6.037 1.00 0.00 O ATOM 235 CB ARG A 14 5.631 2.452 -6.799 1.00 0.00 C ATOM 236 CG ARG A 14 5.935 3.940 -6.707 1.00 0.00 C ATOM 237 CD ARG A 14 7.360 4.191 -6.235 1.00 0.00 C ATOM 238 NE ARG A 14 7.557 3.782 -4.845 1.00 0.00 N ATOM 239 CZ ARG A 14 7.188 4.514 -3.797 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.597 5.689 -3.975 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.409 4.069 -2.566 1.00 0.00 N ATOM 0 H ARG A 14 5.095 3.172 -4.509 1.00 0.00 H new ATOM 0 HA ARG A 14 3.484 2.489 -6.647 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.454 1.893 -6.354 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.581 2.164 -7.849 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.787 4.403 -7.682 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.234 4.414 -6.019 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.055 3.647 -6.875 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.595 5.250 -6.338 1.00 0.00 H new ATOM 0 HE ARG A 14 8.004 2.882 -4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.424 6.035 -4.919 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.316 6.246 -3.168 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.862 3.166 -2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.126 4.630 -1.762 1.00 0.00 H new ATOM 255 N ARG A 15 2.921 0.080 -6.289 1.00 0.00 N ATOM 256 CA ARG A 15 2.625 -1.348 -6.346 1.00 0.00 C ATOM 257 C ARG A 15 1.159 -1.586 -6.716 1.00 0.00 C ATOM 258 O ARG A 15 0.825 -1.717 -7.893 1.00 0.00 O ATOM 259 CB ARG A 15 2.984 -2.026 -5.017 1.00 0.00 C ATOM 260 CG ARG A 15 4.165 -2.979 -5.123 1.00 0.00 C ATOM 261 CD ARG A 15 3.931 -4.045 -6.181 1.00 0.00 C ATOM 262 NE ARG A 15 4.963 -5.081 -6.152 1.00 0.00 N ATOM 263 CZ ARG A 15 4.962 -6.105 -5.300 1.00 0.00 C ATOM 264 NH1 ARG A 15 3.992 -6.233 -4.404 1.00 0.00 N ATOM 265 NH2 ARG A 15 5.937 -7.002 -5.345 1.00 0.00 N ATOM 0 H ARG A 15 2.103 0.683 -6.374 1.00 0.00 H new ATOM 0 HA ARG A 15 3.239 -1.797 -7.127 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.211 -1.259 -4.276 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.116 -2.575 -4.652 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.066 -2.416 -5.366 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.337 -3.455 -4.158 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.954 -4.502 -6.025 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.912 -3.580 -7.167 1.00 0.00 H new ATOM 0 HE ARG A 15 5.728 -5.016 -6.823 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.240 -5.545 -4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.998 -7.020 -3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.686 -6.907 -6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.938 -7.787 -4.694 1.00 0.00 H new ATOM 279 N CYS A 16 0.293 -1.632 -5.709 1.00 0.00 N ATOM 280 CA CYS A 16 -1.144 -1.846 -5.916 1.00 0.00 C ATOM 281 C CYS A 16 -1.417 -2.898 -6.997 1.00 0.00 C ATOM 282 O CYS A 16 -1.458 -4.095 -6.708 1.00 0.00 O ATOM 283 CB CYS A 16 -1.833 -0.519 -6.259 1.00 0.00 C ATOM 284 SG CYS A 16 -3.652 -0.614 -6.293 1.00 0.00 S ATOM 0 H CYS A 16 0.560 -1.523 -4.731 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.560 -2.230 -4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.533 0.233 -5.530 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.479 -0.179 -7.232 1.00 0.00 H new ATOM 289 N ARG A 17 -1.605 -2.452 -8.233 1.00 0.00 N ATOM 290 CA ARG A 17 -1.875 -3.357 -9.343 1.00 0.00 C ATOM 291 C ARG A 17 -0.745 -3.316 -10.367 1.00 0.00 C ATOM 292 O ARG A 17 -0.633 -4.273 -11.161 1.00 0.00 O ATOM 293 CB ARG A 17 -3.200 -2.990 -10.015 1.00 0.00 C ATOM 294 CG ARG A 17 -4.333 -2.751 -9.030 1.00 0.00 C ATOM 295 CD ARG A 17 -5.011 -1.411 -9.271 1.00 0.00 C ATOM 296 NE ARG A 17 -6.304 -1.324 -8.597 1.00 0.00 N ATOM 297 CZ ARG A 17 -7.061 -0.229 -8.585 1.00 0.00 C ATOM 298 NH1 ARG A 17 -6.656 0.871 -9.206 1.00 0.00 N ATOM 299 NH2 ARG A 17 -8.224 -0.234 -7.949 1.00 0.00 N ATOM 300 OXT ARG A 17 0.018 -2.328 -10.365 1.00 0.00 O ATOM 0 H ARG A 17 -1.575 -1.466 -8.492 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.944 -4.369 -8.945 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.057 -2.093 -10.617 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.486 -3.790 -10.698 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.067 -3.552 -9.118 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.944 -2.785 -8.012 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.363 -0.608 -8.918 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.149 -1.262 -10.342 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.647 -2.150 -8.107 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.761 0.880 -9.695 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.239 1.708 -9.194 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.539 -1.077 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.804 0.605 -7.940 1.00 0.00 H new