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 99:sc= -0.559 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -9.457 -0.210 0.054 1.00 0.00 N ATOM 26 CA TRP A 2 -8.664 -0.746 -1.046 1.00 0.00 C ATOM 27 C TRP A 2 -7.796 -1.913 -0.573 1.00 0.00 C ATOM 28 O TRP A 2 -8.050 -2.488 0.486 1.00 0.00 O ATOM 29 CB TRP A 2 -7.796 0.361 -1.648 1.00 0.00 C ATOM 30 CG TRP A 2 -8.201 0.743 -3.038 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.403 2.006 -3.512 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.453 -0.144 -4.135 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.764 1.961 -4.836 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.802 0.653 -5.242 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.416 -1.532 -4.290 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -9.111 0.107 -6.486 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.725 -2.073 -5.525 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.069 -1.255 -6.608 1.00 0.00 C ATOM 0 HA TRP A 2 -9.341 -1.122 -1.813 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.847 1.242 -1.008 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.756 0.033 -1.657 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.295 2.910 -2.931 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.970 2.770 -5.422 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.151 -2.171 -3.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.374 0.736 -7.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.700 -3.145 -5.656 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.306 -1.708 -7.559 1.00 0.00 H new ATOM 49 N CYS A 3 -6.775 -2.260 -1.361 1.00 0.00 N ATOM 50 CA CYS A 3 -5.869 -3.359 -1.020 1.00 0.00 C ATOM 51 C CYS A 3 -5.553 -3.369 0.474 1.00 0.00 C ATOM 52 O CYS A 3 -6.058 -4.207 1.221 1.00 0.00 O ATOM 53 CB CYS A 3 -4.566 -3.244 -1.819 1.00 0.00 C ATOM 54 SG CYS A 3 -4.748 -3.560 -3.607 1.00 0.00 S ATOM 0 H CYS A 3 -6.555 -1.794 -2.241 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.369 -4.293 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.155 -2.244 -1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.840 -3.947 -1.410 1.00 0.00 H new ATOM 59 N PHE A 4 -4.722 -2.421 0.896 1.00 0.00 N ATOM 60 CA PHE A 4 -4.330 -2.294 2.300 1.00 0.00 C ATOM 61 C PHE A 4 -3.303 -1.178 2.469 1.00 0.00 C ATOM 62 O PHE A 4 -3.234 -0.532 3.513 1.00 0.00 O ATOM 63 CB PHE A 4 -3.773 -3.622 2.835 1.00 0.00 C ATOM 64 CG PHE A 4 -2.394 -3.966 2.336 1.00 0.00 C ATOM 65 CD1 PHE A 4 -2.072 -3.857 0.992 1.00 0.00 C ATOM 66 CD2 PHE A 4 -1.422 -4.406 3.220 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.805 -4.179 0.541 1.00 0.00 C ATOM 68 CE2 PHE A 4 -0.155 -4.730 2.774 1.00 0.00 C ATOM 69 CZ PHE A 4 0.155 -4.617 1.433 1.00 0.00 C ATOM 0 H PHE A 4 -4.303 -1.723 0.282 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.218 -2.040 2.879 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.752 -3.580 3.924 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.456 -4.425 2.560 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.819 -3.517 0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.657 -4.497 4.270 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.566 -4.088 -0.508 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.593 -5.072 3.474 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.145 -4.870 1.083 1.00 0.00 H new ATOM 79 N ARG A 5 -2.517 -0.961 1.424 1.00 0.00 N ATOM 80 CA ARG A 5 -1.491 0.072 1.420 1.00 0.00 C ATOM 81 C ARG A 5 -1.335 0.635 0.012 1.00 0.00 C ATOM 82 O ARG A 5 -2.246 0.515 -0.803 1.00 0.00 O ATOM 83 CB ARG A 5 -0.162 -0.500 1.925 1.00 0.00 C ATOM 84 CG ARG A 5 -0.279 -1.229 3.252 1.00 0.00 C ATOM 85 CD ARG A 5 1.018 -1.932 3.620 1.00 0.00 C ATOM 86 NE ARG A 5 0.867 -2.772 4.805 1.00 0.00 N ATOM 87 CZ ARG A 5 1.759 -3.684 5.185 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.863 -3.880 4.475 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.543 -4.405 6.277 1.00 0.00 N ATOM 0 H ARG A 5 -2.572 -1.495 0.557 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.791 0.879 2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.236 -1.186 1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.558 0.312 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.544 -0.519 4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.086 -1.959 3.197 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.349 -2.544 2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.795 -1.189 3.799 1.00 0.00 H new ATOM 0 HE ARG A 5 0.029 -2.653 5.375 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.032 -3.330 3.633 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.543 -4.580 4.772 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.694 -4.260 6.824 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.225 -5.104 6.570 1.00 0.00 H new ATOM 103 N VAL A 6 -0.180 1.238 -0.263 1.00 0.00 N ATOM 104 CA VAL A 6 0.129 1.826 -1.573 1.00 0.00 C ATOM 105 C VAL A 6 -0.365 3.267 -1.659 1.00 0.00 C ATOM 106 O VAL A 6 -0.707 3.873 -0.644 1.00 0.00 O ATOM 107 CB VAL A 6 -0.428 0.996 -2.764 1.00 0.00 C ATOM 108 CG1 VAL A 6 -0.293 -0.497 -2.494 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.874 1.363 -3.099 1.00 0.00 C ATOM 0 H VAL A 6 0.574 1.335 0.417 1.00 0.00 H new ATOM 0 HA VAL A 6 1.216 1.813 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 6 0.174 1.245 -3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.689 -1.057 -3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.758 -0.748 -2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.851 -0.756 -1.594 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.218 0.757 -3.937 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.507 1.176 -2.232 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.929 2.418 -3.368 1.00 0.00 H new ATOM 119 N CYS A 7 -0.394 3.822 -2.872 1.00 0.00 N ATOM 120 CA CYS A 7 -0.840 5.200 -3.056 1.00 0.00 C ATOM 121 C CYS A 7 -2.196 5.409 -2.423 1.00 0.00 C ATOM 122 O CYS A 7 -2.885 4.446 -2.098 1.00 0.00 O ATOM 123 CB CYS A 7 -0.838 5.599 -4.534 1.00 0.00 C ATOM 124 SG CYS A 7 -0.046 7.216 -4.850 1.00 0.00 S ATOM 0 H CYS A 7 -0.118 3.344 -3.730 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.130 5.855 -2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.321 4.831 -5.109 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.866 5.630 -4.896 1.00 0.00 H new ATOM 129 N TYR A 8 -2.542 6.673 -2.188 1.00 0.00 N ATOM 130 CA TYR A 8 -3.794 7.007 -1.523 1.00 0.00 C ATOM 131 C TYR A 8 -3.848 6.267 -0.190 1.00 0.00 C ATOM 132 O TYR A 8 -2.971 5.446 0.095 1.00 0.00 O ATOM 133 CB TYR A 8 -5.005 6.648 -2.400 1.00 0.00 C ATOM 134 CG TYR A 8 -5.176 5.164 -2.628 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.586 4.331 -1.597 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.907 4.595 -3.866 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.726 2.969 -1.789 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.040 3.233 -4.069 1.00 0.00 C ATOM 139 CZ TYR A 8 -5.449 2.425 -3.028 1.00 0.00 C ATOM 140 OH TYR A 8 -5.575 1.071 -3.226 1.00 0.00 O ATOM 0 H TYR A 8 -1.973 7.479 -2.448 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.836 8.082 -1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.908 7.041 -1.933 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.903 7.145 -3.365 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.800 4.754 -0.627 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.589 5.226 -4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.049 2.335 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.825 2.805 -5.037 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.433 0.882 -3.660 1.00 0.00 H new ATOM 150 N ARG A 9 -4.862 6.558 0.623 1.00 0.00 N ATOM 151 CA ARG A 9 -5.019 5.910 1.930 1.00 0.00 C ATOM 152 C ARG A 9 -3.670 5.483 2.522 1.00 0.00 C ATOM 153 O ARG A 9 -3.552 4.405 3.104 1.00 0.00 O ATOM 154 CB ARG A 9 -5.942 4.692 1.797 1.00 0.00 C ATOM 155 CG ARG A 9 -6.200 3.967 3.107 1.00 0.00 C ATOM 156 CD ARG A 9 -7.685 3.726 3.329 1.00 0.00 C ATOM 157 NE ARG A 9 -7.968 3.266 4.688 1.00 0.00 N ATOM 158 CZ ARG A 9 -8.017 4.069 5.749 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.809 5.373 5.613 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.279 3.568 6.948 1.00 0.00 N ATOM 0 H ARG A 9 -5.589 7.238 0.402 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.462 6.636 2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.895 5.015 1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.503 3.992 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.672 3.013 3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.798 4.553 3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.235 4.647 3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.043 2.986 2.614 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.138 2.271 4.832 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.610 5.764 4.692 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.848 5.983 6.429 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.443 2.567 7.058 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.316 4.183 7.761 1.00 0.00 H new ATOM 174 N GLY A 10 -2.654 6.328 2.360 1.00 0.00 N ATOM 175 CA GLY A 10 -1.337 6.003 2.878 1.00 0.00 C ATOM 176 C GLY A 10 -0.219 6.837 2.269 1.00 0.00 C ATOM 177 O GLY A 10 0.386 7.656 2.960 1.00 0.00 O ATOM 0 H GLY A 10 -2.719 7.227 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.336 6.144 3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.134 4.948 2.694 1.00 0.00 H new ATOM 181 N ILE A 11 0.065 6.627 0.981 1.00 0.00 N ATOM 182 CA ILE A 11 1.135 7.374 0.303 1.00 0.00 C ATOM 183 C ILE A 11 1.235 7.009 -1.186 1.00 0.00 C ATOM 184 O ILE A 11 0.570 7.623 -2.024 1.00 0.00 O ATOM 185 CB ILE A 11 2.514 7.147 0.974 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.574 5.776 1.661 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.811 8.256 1.972 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.925 5.097 1.542 1.00 0.00 C ATOM 0 H ILE A 11 -0.423 5.954 0.390 1.00 0.00 H new ATOM 0 HA ILE A 11 0.867 8.427 0.392 1.00 0.00 H new ATOM 0 HB ILE A 11 3.275 7.168 0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.329 5.896 2.716 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.812 5.128 1.228 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.783 8.080 2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.823 9.216 1.456 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.041 8.268 2.743 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.894 4.133 2.050 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.164 4.945 0.490 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.689 5.725 2.000 1.00 0.00 H new ATOM 200 N CYS A 12 2.061 6.006 -1.505 1.00 0.00 N ATOM 201 CA CYS A 12 2.248 5.542 -2.884 1.00 0.00 C ATOM 202 C CYS A 12 3.167 4.333 -2.926 1.00 0.00 C ATOM 203 O CYS A 12 4.100 4.262 -3.724 1.00 0.00 O ATOM 204 CB CYS A 12 2.771 6.652 -3.792 1.00 0.00 C ATOM 205 SG CYS A 12 1.870 6.771 -5.377 1.00 0.00 S ATOM 0 H CYS A 12 2.616 5.495 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 12 1.270 5.247 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.699 7.605 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.828 6.479 -3.995 1.00 0.00 H new ATOM 210 N TYR A 13 2.868 3.373 -2.060 1.00 0.00 N ATOM 211 CA TYR A 13 3.629 2.137 -1.977 1.00 0.00 C ATOM 212 C TYR A 13 3.179 1.171 -3.068 1.00 0.00 C ATOM 213 O TYR A 13 2.367 0.278 -2.826 1.00 0.00 O ATOM 214 CB TYR A 13 3.433 1.500 -0.602 1.00 0.00 C ATOM 215 CG TYR A 13 4.687 0.889 -0.031 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.095 -0.382 -0.408 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.463 1.585 0.885 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.242 -0.945 0.111 1.00 0.00 C ATOM 219 CE2 TYR A 13 6.612 1.031 1.411 1.00 0.00 C ATOM 220 CZ TYR A 13 6.999 -0.234 1.022 1.00 0.00 C ATOM 221 OH TYR A 13 8.143 -0.792 1.544 1.00 0.00 O ATOM 0 H TYR A 13 2.094 3.431 -1.398 1.00 0.00 H new ATOM 0 HA TYR A 13 4.686 2.360 -2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.061 2.257 0.089 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.665 0.730 -0.675 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.505 -0.940 -1.120 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.163 2.576 1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.547 -1.936 -0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.205 1.585 2.124 1.00 0.00 H new ATOM 0 HH TYR A 13 8.559 -0.162 2.169 1.00 0.00 H new ATOM 231 N ARG A 14 3.704 1.365 -4.274 1.00 0.00 N ATOM 232 CA ARG A 14 3.352 0.522 -5.415 1.00 0.00 C ATOM 233 C ARG A 14 3.346 -0.959 -5.035 1.00 0.00 C ATOM 234 O ARG A 14 4.395 -1.599 -4.974 1.00 0.00 O ATOM 235 CB ARG A 14 4.327 0.767 -6.568 1.00 0.00 C ATOM 236 CG ARG A 14 4.353 2.213 -7.045 1.00 0.00 C ATOM 237 CD ARG A 14 5.624 2.523 -7.820 1.00 0.00 C ATOM 238 NE ARG A 14 5.346 3.261 -9.050 1.00 0.00 N ATOM 239 CZ ARG A 14 4.913 2.693 -10.174 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.716 1.380 -10.230 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.676 3.439 -11.245 1.00 0.00 N ATOM 0 H ARG A 14 4.377 2.101 -4.488 1.00 0.00 H new ATOM 0 HA ARG A 14 2.344 0.789 -5.733 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.330 0.479 -6.253 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.058 0.122 -7.404 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.485 2.404 -7.676 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.277 2.881 -6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.299 3.105 -7.192 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.137 1.593 -8.063 1.00 0.00 H new ATOM 0 HE ARG A 14 5.492 4.270 -9.048 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.897 0.802 -9.409 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.384 0.950 -11.094 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.825 4.447 -11.207 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.344 3.004 -12.106 1.00 0.00 H new ATOM 255 N ARG A 15 2.152 -1.490 -4.777 1.00 0.00 N ATOM 256 CA ARG A 15 1.992 -2.894 -4.399 1.00 0.00 C ATOM 257 C ARG A 15 0.525 -3.203 -4.078 1.00 0.00 C ATOM 258 O ARG A 15 -0.367 -2.427 -4.416 1.00 0.00 O ATOM 259 CB ARG A 15 2.886 -3.225 -3.190 1.00 0.00 C ATOM 260 CG ARG A 15 4.064 -4.135 -3.519 1.00 0.00 C ATOM 261 CD ARG A 15 3.645 -5.327 -4.366 1.00 0.00 C ATOM 262 NE ARG A 15 4.010 -5.154 -5.769 1.00 0.00 N ATOM 263 CZ ARG A 15 3.584 -5.946 -6.750 1.00 0.00 C ATOM 264 NH1 ARG A 15 2.781 -6.969 -6.486 1.00 0.00 N ATOM 265 NH2 ARG A 15 3.963 -5.715 -7.999 1.00 0.00 N ATOM 0 H ARG A 15 1.278 -0.967 -4.823 1.00 0.00 H new ATOM 0 HA ARG A 15 2.297 -3.515 -5.241 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.266 -2.295 -2.767 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.277 -3.700 -2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.826 -3.564 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.518 -4.490 -2.593 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.114 -6.231 -3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.567 -5.468 -4.286 1.00 0.00 H new ATOM 0 HE ARG A 15 4.628 -4.380 -6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.487 -7.152 -5.527 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.458 -7.572 -7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.581 -4.931 -8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.637 -6.322 -8.751 1.00 0.00 H new ATOM 279 N CYS A 16 0.283 -4.339 -3.423 1.00 0.00 N ATOM 280 CA CYS A 16 -1.074 -4.752 -3.051 1.00 0.00 C ATOM 281 C CYS A 16 -1.059 -6.150 -2.442 1.00 0.00 C ATOM 282 O CYS A 16 -0.145 -6.936 -2.692 1.00 0.00 O ATOM 283 CB CYS A 16 -2.010 -4.722 -4.266 1.00 0.00 C ATOM 284 SG CYS A 16 -3.711 -5.281 -3.910 1.00 0.00 S ATOM 0 H CYS A 16 1.011 -4.993 -3.137 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.447 -4.046 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.047 -3.705 -4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.589 -5.350 -5.051 1.00 0.00 H new ATOM 289 N ARG A 17 -2.075 -6.456 -1.640 1.00 0.00 N ATOM 290 CA ARG A 17 -2.179 -7.763 -0.994 1.00 0.00 C ATOM 291 C ARG A 17 -1.948 -8.894 -1.991 1.00 0.00 C ATOM 292 O ARG A 17 -2.377 -8.752 -3.156 1.00 0.00 O ATOM 293 CB ARG A 17 -3.551 -7.924 -0.339 1.00 0.00 C ATOM 294 CG ARG A 17 -3.810 -6.935 0.786 1.00 0.00 C ATOM 295 CD ARG A 17 -5.239 -7.038 1.293 1.00 0.00 C ATOM 296 NE ARG A 17 -5.343 -6.700 2.710 1.00 0.00 N ATOM 297 CZ ARG A 17 -6.449 -6.868 3.431 1.00 0.00 C ATOM 298 NH1 ARG A 17 -7.547 -7.364 2.871 1.00 0.00 N ATOM 299 NH2 ARG A 17 -6.459 -6.539 4.715 1.00 0.00 N ATOM 300 OXT ARG A 17 -1.341 -9.914 -1.599 1.00 0.00 O ATOM 0 H ARG A 17 -2.839 -5.817 -1.421 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.405 -7.817 -0.229 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.323 -7.806 -1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.641 -8.937 0.052 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.117 -7.123 1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.619 -5.921 0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.878 -6.372 0.714 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.608 -8.051 1.134 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.521 -6.313 3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.545 -7.618 1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.392 -7.490 3.429 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.619 -6.157 5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.306 -6.668 5.268 1.00 0.00 H new