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 75:sc= -6.76! USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -5.807 0.976 -3.180 1.00 0.00 N ATOM 26 CA TRP A 2 -6.562 1.035 -4.431 1.00 0.00 C ATOM 27 C TRP A 2 -5.839 0.337 -5.586 1.00 0.00 C ATOM 28 O TRP A 2 -6.466 -0.028 -6.580 1.00 0.00 O ATOM 29 CB TRP A 2 -6.869 2.485 -4.808 1.00 0.00 C ATOM 30 CG TRP A 2 -5.648 3.327 -5.001 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.971 4.019 -4.041 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.960 3.573 -6.233 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.907 4.682 -4.598 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.877 4.423 -5.944 1.00 0.00 C ATOM 35 CE3 TRP A 2 -5.155 3.157 -7.554 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -2.991 4.863 -6.925 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.276 3.595 -8.527 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.207 4.440 -8.208 1.00 0.00 C ATOM 0 HA TRP A 2 -7.496 0.499 -4.259 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.456 2.496 -5.726 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.488 2.931 -4.029 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.234 4.042 -2.994 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.246 5.272 -4.093 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.977 2.505 -7.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.164 5.514 -6.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.417 3.280 -9.550 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.538 4.765 -8.991 1.00 0.00 H new ATOM 49 N CYS A 3 -4.527 0.152 -5.462 1.00 0.00 N ATOM 50 CA CYS A 3 -3.752 -0.506 -6.521 1.00 0.00 C ATOM 51 C CYS A 3 -2.923 -1.677 -5.986 1.00 0.00 C ATOM 52 O CYS A 3 -2.445 -2.507 -6.761 1.00 0.00 O ATOM 53 CB CYS A 3 -2.838 0.505 -7.225 1.00 0.00 C ATOM 54 SG CYS A 3 -2.321 0.004 -8.901 1.00 0.00 S ATOM 0 H CYS A 3 -3.980 0.443 -4.652 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.467 -0.908 -7.239 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.354 1.463 -7.287 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.949 0.661 -6.614 1.00 0.00 H new ATOM 59 N PHE A 4 -2.755 -1.747 -4.668 1.00 0.00 N ATOM 60 CA PHE A 4 -1.986 -2.819 -4.052 1.00 0.00 C ATOM 61 C PHE A 4 -2.338 -2.948 -2.582 1.00 0.00 C ATOM 62 O PHE A 4 -3.061 -3.861 -2.183 1.00 0.00 O ATOM 63 CB PHE A 4 -0.483 -2.576 -4.218 1.00 0.00 C ATOM 64 CG PHE A 4 0.373 -3.673 -3.649 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.008 -5.001 -3.763 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.560 -3.375 -2.999 1.00 0.00 C ATOM 67 CE1 PHE A 4 0.780 -6.010 -3.240 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.351 -4.378 -2.473 1.00 0.00 C ATOM 69 CZ PHE A 4 1.960 -5.696 -2.594 1.00 0.00 C ATOM 0 H PHE A 4 -3.142 -1.073 -4.008 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.241 -3.751 -4.556 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.257 -2.464 -5.278 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.221 -1.635 -3.735 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.931 -5.250 -4.266 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.871 -2.345 -2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.474 -7.041 -3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.273 -4.131 -1.968 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.577 -6.482 -2.184 1.00 0.00 H new ATOM 79 N ARG A 5 -1.823 -2.031 -1.776 1.00 0.00 N ATOM 80 CA ARG A 5 -2.090 -2.053 -0.340 1.00 0.00 C ATOM 81 C ARG A 5 -1.369 -0.933 0.411 1.00 0.00 C ATOM 82 O ARG A 5 -1.095 -1.074 1.604 1.00 0.00 O ATOM 83 CB ARG A 5 -1.687 -3.409 0.251 1.00 0.00 C ATOM 84 CG ARG A 5 -0.572 -4.104 -0.516 1.00 0.00 C ATOM 85 CD ARG A 5 0.185 -5.084 0.364 1.00 0.00 C ATOM 86 NE ARG A 5 1.504 -4.578 0.740 1.00 0.00 N ATOM 87 CZ ARG A 5 2.500 -5.351 1.166 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.332 -6.663 1.277 1.00 0.00 N ATOM 89 NH2 ARG A 5 3.668 -4.810 1.485 1.00 0.00 N ATOM 0 H ARG A 5 -1.222 -1.267 -2.086 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.161 -1.893 -0.216 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.370 -3.265 1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.561 -4.060 0.273 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.993 -4.632 -1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.119 -3.359 -0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.396 -5.286 1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.297 -6.032 -0.162 1.00 0.00 H new ATOM 0 HE ARG A 5 1.671 -3.574 0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.435 -7.085 1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.100 -7.250 1.604 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.802 -3.802 1.404 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.432 -5.402 1.812 1.00 0.00 H new ATOM 103 N VAL A 6 -1.073 0.184 -0.258 1.00 0.00 N ATOM 104 CA VAL A 6 -0.398 1.291 0.416 1.00 0.00 C ATOM 105 C VAL A 6 -0.165 2.505 -0.495 1.00 0.00 C ATOM 106 O VAL A 6 0.964 2.978 -0.630 1.00 0.00 O ATOM 107 CB VAL A 6 0.947 0.834 1.030 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.873 0.280 -0.039 1.00 0.00 C ATOM 109 CG2 VAL A 6 1.614 1.972 1.791 1.00 0.00 C ATOM 0 H VAL A 6 -1.285 0.343 -1.243 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.073 1.608 1.211 1.00 0.00 H new ATOM 0 HB VAL A 6 0.736 0.034 1.739 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.811 -0.034 0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.401 -0.576 -0.522 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.073 1.051 -0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.557 1.624 2.212 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.805 2.802 1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.958 2.305 2.595 1.00 0.00 H new ATOM 119 N CYS A 7 -1.242 3.050 -1.076 1.00 0.00 N ATOM 120 CA CYS A 7 -1.126 4.249 -1.916 1.00 0.00 C ATOM 121 C CYS A 7 -2.360 5.125 -1.797 1.00 0.00 C ATOM 122 O CYS A 7 -3.433 4.658 -1.417 1.00 0.00 O ATOM 123 CB CYS A 7 -0.841 3.922 -3.388 1.00 0.00 C ATOM 124 SG CYS A 7 -0.695 5.399 -4.457 1.00 0.00 S ATOM 0 H CYS A 7 -2.190 2.686 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.265 4.801 -1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.083 3.347 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.639 3.286 -3.770 1.00 0.00 H new ATOM 129 N TYR A 8 -2.177 6.414 -2.087 1.00 0.00 N ATOM 130 CA TYR A 8 -3.245 7.389 -1.979 1.00 0.00 C ATOM 131 C TYR A 8 -3.576 7.574 -0.512 1.00 0.00 C ATOM 132 O TYR A 8 -3.264 8.604 0.080 1.00 0.00 O ATOM 133 CB TYR A 8 -4.490 6.946 -2.759 1.00 0.00 C ATOM 134 CG TYR A 8 -5.729 7.758 -2.442 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.578 7.385 -1.408 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.045 8.896 -3.174 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.708 8.121 -1.112 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.174 9.640 -2.883 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.002 9.248 -1.851 1.00 0.00 C ATOM 140 OH TYR A 8 -9.127 9.985 -1.558 1.00 0.00 O ATOM 0 H TYR A 8 -1.288 6.802 -2.401 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.915 8.333 -2.413 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.283 7.017 -3.827 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.689 5.896 -2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.350 6.504 -0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.399 9.204 -3.983 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.359 7.816 -0.306 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.406 10.523 -3.460 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.188 10.747 -2.171 1.00 0.00 H new ATOM 150 N ARG A 9 -4.186 6.544 0.062 1.00 0.00 N ATOM 151 CA ARG A 9 -4.564 6.535 1.466 1.00 0.00 C ATOM 152 C ARG A 9 -3.372 6.873 2.373 1.00 0.00 C ATOM 153 O ARG A 9 -2.907 6.037 3.147 1.00 0.00 O ATOM 154 CB ARG A 9 -5.144 5.159 1.821 1.00 0.00 C ATOM 155 CG ARG A 9 -6.652 5.172 2.013 1.00 0.00 C ATOM 156 CD ARG A 9 -7.032 5.449 3.458 1.00 0.00 C ATOM 157 NE ARG A 9 -7.480 4.243 4.148 1.00 0.00 N ATOM 158 CZ ARG A 9 -8.580 3.566 3.822 1.00 0.00 C ATOM 159 NH1 ARG A 9 -9.347 3.976 2.820 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.913 2.476 4.501 1.00 0.00 N ATOM 0 H ARG A 9 -4.432 5.689 -0.437 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.319 7.304 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.892 4.452 1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.672 4.798 2.735 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.094 5.931 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.066 4.212 1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.175 5.870 3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.823 6.198 3.487 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.917 3.898 4.926 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.096 4.813 2.295 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.188 3.454 2.575 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.327 2.157 5.272 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.755 1.957 4.252 1.00 0.00 H new ATOM 174 N GLY A 10 -2.898 8.114 2.271 1.00 0.00 N ATOM 175 CA GLY A 10 -1.782 8.575 3.080 1.00 0.00 C ATOM 176 C GLY A 10 -0.457 7.903 2.757 1.00 0.00 C ATOM 177 O GLY A 10 0.388 7.766 3.640 1.00 0.00 O ATOM 0 H GLY A 10 -3.274 8.816 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.672 9.651 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.016 8.405 4.131 1.00 0.00 H new ATOM 181 N ILE A 11 -0.262 7.481 1.504 1.00 0.00 N ATOM 182 CA ILE A 11 0.999 6.820 1.111 1.00 0.00 C ATOM 183 C ILE A 11 0.982 6.397 -0.360 1.00 0.00 C ATOM 184 O ILE A 11 0.074 6.763 -1.100 1.00 0.00 O ATOM 185 CB ILE A 11 1.280 5.566 1.981 1.00 0.00 C ATOM 186 CG1 ILE A 11 -0.028 4.914 2.462 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.169 5.919 3.165 1.00 0.00 C ATOM 188 CD1 ILE A 11 -0.982 4.559 1.338 1.00 0.00 C ATOM 0 H ILE A 11 -0.944 7.580 0.752 1.00 0.00 H new ATOM 0 HA ILE A 11 1.789 7.555 1.266 1.00 0.00 H new ATOM 0 HB ILE A 11 1.805 4.842 1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.212 4.010 3.022 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.530 5.593 3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.353 5.025 3.761 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.118 6.315 2.802 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.674 6.670 3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.881 4.104 1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.252 5.462 0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.499 3.855 0.660 1.00 0.00 H new ATOM 200 N CYS A 12 1.980 5.594 -0.773 1.00 0.00 N ATOM 201 CA CYS A 12 2.044 5.087 -2.147 1.00 0.00 C ATOM 202 C CYS A 12 3.256 4.227 -2.423 1.00 0.00 C ATOM 203 O CYS A 12 4.366 4.484 -1.956 1.00 0.00 O ATOM 204 CB CYS A 12 2.004 6.191 -3.201 1.00 0.00 C ATOM 205 SG CYS A 12 1.300 5.633 -4.793 1.00 0.00 S ATOM 0 H CYS A 12 2.747 5.286 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 12 1.146 4.474 -2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.415 7.026 -2.822 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.015 6.564 -3.368 1.00 0.00 H new ATOM 210 N TYR A 13 3.007 3.231 -3.256 1.00 0.00 N ATOM 211 CA TYR A 13 4.025 2.312 -3.725 1.00 0.00 C ATOM 212 C TYR A 13 4.322 2.689 -5.163 1.00 0.00 C ATOM 213 O TYR A 13 3.837 3.714 -5.642 1.00 0.00 O ATOM 214 CB TYR A 13 3.526 0.862 -3.649 1.00 0.00 C ATOM 215 CG TYR A 13 2.044 0.739 -3.915 1.00 0.00 C ATOM 216 CD1 TYR A 13 1.130 1.160 -2.966 1.00 0.00 C ATOM 217 CD2 TYR A 13 1.562 0.235 -5.113 1.00 0.00 C ATOM 218 CE1 TYR A 13 -0.225 1.085 -3.193 1.00 0.00 C ATOM 219 CE2 TYR A 13 0.202 0.159 -5.357 1.00 0.00 C ATOM 220 CZ TYR A 13 -0.688 0.589 -4.388 1.00 0.00 C ATOM 221 OH TYR A 13 -2.040 0.531 -4.617 1.00 0.00 O ATOM 0 H TYR A 13 2.078 3.037 -3.630 1.00 0.00 H new ATOM 0 HA TYR A 13 4.920 2.378 -3.106 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.072 0.256 -4.372 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.748 0.457 -2.662 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.487 1.556 -2.027 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.258 -0.103 -5.867 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.921 1.414 -2.436 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.162 -0.232 -6.295 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.379 1.431 -4.804 1.00 0.00 H new ATOM 231 N ARG A 14 5.089 1.880 -5.861 1.00 0.00 N ATOM 232 CA ARG A 14 5.395 2.185 -7.246 1.00 0.00 C ATOM 233 C ARG A 14 5.495 0.906 -8.071 1.00 0.00 C ATOM 234 O ARG A 14 6.550 0.573 -8.610 1.00 0.00 O ATOM 235 CB ARG A 14 6.674 3.018 -7.327 1.00 0.00 C ATOM 236 CG ARG A 14 6.486 4.457 -6.846 1.00 0.00 C ATOM 237 CD ARG A 14 5.939 5.344 -7.954 1.00 0.00 C ATOM 238 NE ARG A 14 4.479 5.311 -8.006 1.00 0.00 N ATOM 239 CZ ARG A 14 3.763 5.709 -9.058 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.369 6.170 -10.145 1.00 0.00 N ATOM 241 NH2 ARG A 14 2.440 5.644 -9.021 1.00 0.00 N ATOM 0 H ARG A 14 5.507 1.021 -5.503 1.00 0.00 H new ATOM 0 HA ARG A 14 4.583 2.776 -7.670 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.450 2.540 -6.729 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.028 3.029 -8.358 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.804 4.472 -5.996 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.440 4.854 -6.497 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.274 6.369 -7.797 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.344 5.019 -8.912 1.00 0.00 H new ATOM 0 HE ARG A 14 3.978 4.963 -7.189 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.387 6.221 -10.178 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.817 6.473 -10.947 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.970 5.290 -8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.892 5.948 -9.825 1.00 0.00 H new ATOM 255 N ARG A 15 4.370 0.199 -8.158 1.00 0.00 N ATOM 256 CA ARG A 15 4.288 -1.047 -8.908 1.00 0.00 C ATOM 257 C ARG A 15 3.083 -1.039 -9.841 1.00 0.00 C ATOM 258 O ARG A 15 3.220 -0.858 -11.051 1.00 0.00 O ATOM 259 CB ARG A 15 4.203 -2.240 -7.949 1.00 0.00 C ATOM 260 CG ARG A 15 4.439 -3.584 -8.620 1.00 0.00 C ATOM 261 CD ARG A 15 3.176 -4.112 -9.284 1.00 0.00 C ATOM 262 NE ARG A 15 2.034 -4.116 -8.373 1.00 0.00 N ATOM 263 CZ ARG A 15 1.770 -5.099 -7.516 1.00 0.00 C ATOM 264 NH1 ARG A 15 2.566 -6.158 -7.441 1.00 0.00 N ATOM 265 NH2 ARG A 15 0.705 -5.022 -6.729 1.00 0.00 N ATOM 0 H ARG A 15 3.495 0.474 -7.712 1.00 0.00 H new ATOM 0 HA ARG A 15 5.191 -1.141 -9.512 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.936 -2.108 -7.153 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.220 -2.247 -7.478 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.228 -3.485 -9.366 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.789 -4.304 -7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.942 -3.499 -10.155 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.354 -5.125 -9.645 1.00 0.00 H new ATOM 0 HE ARG A 15 1.401 -3.317 -8.395 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.387 -6.223 -8.043 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.357 -6.907 -6.781 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.090 -4.210 -6.781 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.501 -5.775 -6.072 1.00 0.00 H new ATOM 279 N CYS A 16 1.907 -1.237 -9.260 1.00 0.00 N ATOM 280 CA CYS A 16 0.654 -1.259 -10.016 1.00 0.00 C ATOM 281 C CYS A 16 0.741 -2.203 -11.213 1.00 0.00 C ATOM 282 O CYS A 16 0.389 -3.379 -11.115 1.00 0.00 O ATOM 283 CB CYS A 16 0.282 0.154 -10.474 1.00 0.00 C ATOM 284 SG CYS A 16 -0.656 1.117 -9.242 1.00 0.00 S ATOM 0 H CYS A 16 1.791 -1.386 -8.258 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.128 -1.632 -9.355 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.195 0.695 -10.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.307 0.084 -11.389 1.00 0.00 H new ATOM 289 N ARG A 17 1.210 -1.681 -12.337 1.00 0.00 N ATOM 290 CA ARG A 17 1.346 -2.470 -13.557 1.00 0.00 C ATOM 291 C ARG A 17 2.192 -3.714 -13.312 1.00 0.00 C ATOM 292 O ARG A 17 3.352 -3.565 -12.871 1.00 0.00 O ATOM 293 CB ARG A 17 1.973 -1.620 -14.664 1.00 0.00 C ATOM 294 CG ARG A 17 2.163 -2.366 -15.974 1.00 0.00 C ATOM 295 CD ARG A 17 3.006 -1.565 -16.953 1.00 0.00 C ATOM 296 NE ARG A 17 4.277 -1.151 -16.366 1.00 0.00 N ATOM 297 CZ ARG A 17 5.333 -1.952 -16.245 1.00 0.00 C ATOM 298 NH1 ARG A 17 5.273 -3.209 -16.668 1.00 0.00 N ATOM 299 NH2 ARG A 17 6.451 -1.497 -15.696 1.00 0.00 N ATOM 300 OXT ARG A 17 1.689 -4.830 -13.561 1.00 0.00 O ATOM 0 H ARG A 17 1.505 -0.709 -12.431 1.00 0.00 H new ATOM 0 HA ARG A 17 0.352 -2.790 -13.869 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.343 -0.748 -14.841 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.940 -1.251 -14.323 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.641 -3.326 -15.781 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.190 -2.578 -16.418 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.196 -2.164 -17.844 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.450 -0.684 -17.274 1.00 0.00 H new ATOM 0 HE ARG A 17 4.361 -0.192 -16.029 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.415 -3.565 -17.088 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.085 -3.818 -16.573 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.502 -0.533 -15.366 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.260 -2.111 -15.603 1.00 0.00 H new