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 150:sc= 0.466 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TRP A 2 -10.336 -0.627 -0.038 1.00 0.00 N ATOM 24 CA TRP A 2 -9.499 -0.793 -1.211 1.00 0.00 C ATOM 25 C TRP A 2 -8.092 -1.118 -0.739 1.00 0.00 C ATOM 26 O TRP A 2 -7.458 -0.302 -0.085 1.00 0.00 O ATOM 27 CB TRP A 2 -9.486 0.521 -2.022 1.00 0.00 C ATOM 28 CG TRP A 2 -8.823 0.457 -3.383 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.845 -0.404 -3.808 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.089 1.325 -4.492 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.509 -0.135 -5.106 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.249 0.926 -5.550 1.00 0.00 C ATOM 33 CE3 TRP A 2 -9.959 2.397 -4.693 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -8.255 1.563 -6.786 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -9.963 3.029 -5.920 1.00 0.00 C ATOM 36 CH2 TRP A 2 -9.117 2.610 -6.952 1.00 0.00 C ATOM 0 HA TRP A 2 -9.880 -1.594 -1.844 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.516 0.851 -2.157 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.982 1.285 -1.430 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.403 -1.183 -3.204 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.817 -0.644 -5.655 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.617 2.726 -3.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.603 1.242 -7.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.631 3.861 -6.086 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.146 3.125 -7.901 1.00 0.00 H new ATOM 47 N CYS A 3 -7.612 -2.285 -1.056 1.00 0.00 N ATOM 48 CA CYS A 3 -6.286 -2.678 -0.639 1.00 0.00 C ATOM 49 C CYS A 3 -5.349 -2.738 -1.822 1.00 0.00 C ATOM 50 O CYS A 3 -5.567 -3.497 -2.762 1.00 0.00 O ATOM 51 CB CYS A 3 -6.321 -4.008 0.109 1.00 0.00 C ATOM 52 SG CYS A 3 -7.261 -3.952 1.674 1.00 0.00 S ATOM 0 H CYS A 3 -8.114 -2.985 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.907 -1.922 0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.759 -4.767 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.299 -4.321 0.321 1.00 0.00 H new ATOM 57 N PHE A 4 -4.315 -1.943 -1.766 1.00 0.00 N ATOM 58 CA PHE A 4 -3.353 -1.826 -2.840 1.00 0.00 C ATOM 59 C PHE A 4 -1.923 -1.975 -2.325 1.00 0.00 C ATOM 60 O PHE A 4 -1.657 -1.806 -1.128 1.00 0.00 O ATOM 61 CB PHE A 4 -3.553 -0.491 -3.586 1.00 0.00 C ATOM 62 CG PHE A 4 -3.739 0.699 -2.675 1.00 0.00 C ATOM 63 CD1 PHE A 4 -5.012 1.173 -2.396 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.659 1.331 -2.094 1.00 0.00 C ATOM 65 CE1 PHE A 4 -5.199 2.246 -1.558 1.00 0.00 C ATOM 66 CE2 PHE A 4 -2.842 2.409 -1.255 1.00 0.00 C ATOM 67 CZ PHE A 4 -4.113 2.866 -0.986 1.00 0.00 C ATOM 0 H PHE A 4 -4.110 -1.348 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.521 -2.640 -3.546 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.691 -0.313 -4.228 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.423 -0.577 -4.237 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.869 0.692 -2.844 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.659 0.977 -2.299 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.197 2.602 -1.349 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.988 2.896 -0.808 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.257 3.710 -0.327 1.00 0.00 H new ATOM 77 N ARG A 5 -1.024 -2.311 -3.212 1.00 0.00 N ATOM 78 CA ARG A 5 0.365 -2.511 -2.874 1.00 0.00 C ATOM 79 C ARG A 5 1.106 -1.200 -2.965 1.00 0.00 C ATOM 80 O ARG A 5 1.059 -0.521 -3.985 1.00 0.00 O ATOM 81 CB ARG A 5 0.991 -3.537 -3.824 1.00 0.00 C ATOM 82 CG ARG A 5 2.484 -3.773 -3.644 1.00 0.00 C ATOM 83 CD ARG A 5 2.968 -4.802 -4.646 1.00 0.00 C ATOM 84 NE ARG A 5 4.433 -4.939 -4.673 1.00 0.00 N ATOM 85 CZ ARG A 5 5.095 -5.943 -5.274 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.421 -6.974 -5.792 1.00 0.00 N ATOM 87 NH2 ARG A 5 6.434 -5.915 -5.342 1.00 0.00 N ATOM 0 H ARG A 5 -1.235 -2.456 -4.199 1.00 0.00 H new ATOM 0 HA ARG A 5 0.435 -2.888 -1.854 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.473 -4.487 -3.696 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.813 -3.212 -4.849 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.028 -2.838 -3.779 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.687 -4.117 -2.630 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.523 -5.768 -4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.617 -4.525 -5.640 1.00 0.00 H new ATOM 0 HE ARG A 5 4.985 -4.222 -4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.403 -7.000 -5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.924 -7.735 -6.248 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.949 -5.133 -4.938 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.938 -6.676 -5.798 1.00 0.00 H new ATOM 101 N VAL A 6 1.756 -0.844 -1.909 1.00 0.00 N ATOM 102 CA VAL A 6 2.552 0.350 -1.865 1.00 0.00 C ATOM 103 C VAL A 6 3.979 -0.073 -1.663 1.00 0.00 C ATOM 104 O VAL A 6 4.271 -0.806 -0.722 1.00 0.00 O ATOM 105 CB VAL A 6 2.141 1.285 -0.692 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.921 2.598 -0.736 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.651 1.550 -0.701 1.00 0.00 C ATOM 0 H VAL A 6 1.754 -1.376 -1.038 1.00 0.00 H new ATOM 0 HA VAL A 6 2.410 0.904 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 6 2.388 0.774 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.613 3.232 0.096 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.988 2.390 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.719 3.110 -1.677 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.393 2.206 0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.372 2.027 -1.640 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.113 0.607 -0.599 1.00 0.00 H new ATOM 117 N CYS A 7 4.842 0.317 -2.548 1.00 0.00 N ATOM 118 CA CYS A 7 6.232 -0.017 -2.421 1.00 0.00 C ATOM 119 C CYS A 7 7.037 1.218 -2.173 1.00 0.00 C ATOM 120 O CYS A 7 6.924 2.201 -2.908 1.00 0.00 O ATOM 121 CB CYS A 7 6.738 -0.766 -3.643 1.00 0.00 C ATOM 122 SG CYS A 7 5.965 -2.399 -3.875 1.00 0.00 S ATOM 0 H CYS A 7 4.610 0.871 -3.373 1.00 0.00 H new ATOM 0 HA CYS A 7 6.346 -0.683 -1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.557 -0.159 -4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.817 -0.894 -3.559 1.00 0.00 H new ATOM 127 N TYR A 8 7.798 1.189 -1.122 1.00 0.00 N ATOM 128 CA TYR A 8 8.626 2.291 -0.744 1.00 0.00 C ATOM 129 C TYR A 8 9.988 1.765 -0.334 1.00 0.00 C ATOM 130 O TYR A 8 10.114 1.131 0.701 1.00 0.00 O ATOM 131 CB TYR A 8 7.956 3.031 0.415 1.00 0.00 C ATOM 132 CG TYR A 8 8.667 4.287 0.894 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.505 5.490 0.223 1.00 0.00 C ATOM 134 CD2 TYR A 8 9.466 4.276 2.029 1.00 0.00 C ATOM 135 CE1 TYR A 8 9.115 6.643 0.665 1.00 0.00 C ATOM 136 CE2 TYR A 8 10.085 5.427 2.476 1.00 0.00 C ATOM 137 CZ TYR A 8 9.903 6.610 1.789 1.00 0.00 C ATOM 138 OH TYR A 8 10.508 7.765 2.229 1.00 0.00 O ATOM 0 H TYR A 8 7.862 0.387 -0.494 1.00 0.00 H new ATOM 0 HA TYR A 8 8.756 2.982 -1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.944 3.301 0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.865 2.344 1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.889 5.523 -0.663 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.606 3.353 2.571 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.974 7.570 0.129 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.708 5.401 3.358 1.00 0.00 H new ATOM 0 HH TYR A 8 10.610 7.730 3.203 1.00 0.00 H new ATOM 148 N ARG A 9 10.978 1.961 -1.196 1.00 0.00 N ATOM 149 CA ARG A 9 12.381 1.552 -0.958 1.00 0.00 C ATOM 150 C ARG A 9 12.494 0.036 -0.807 1.00 0.00 C ATOM 151 O ARG A 9 13.418 -0.473 -0.159 1.00 0.00 O ATOM 152 CB ARG A 9 12.961 2.225 0.293 1.00 0.00 C ATOM 153 CG ARG A 9 12.853 3.727 0.324 1.00 0.00 C ATOM 154 CD ARG A 9 13.577 4.273 1.526 1.00 0.00 C ATOM 155 NE ARG A 9 13.279 5.680 1.754 1.00 0.00 N ATOM 156 CZ ARG A 9 13.824 6.425 2.710 1.00 0.00 C ATOM 157 NH1 ARG A 9 14.913 6.000 3.351 1.00 0.00 N ATOM 158 NH2 ARG A 9 13.305 7.610 2.995 1.00 0.00 N ATOM 0 H ARG A 9 10.839 2.415 -2.099 1.00 0.00 H new ATOM 0 HA ARG A 9 12.954 1.873 -1.828 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.454 1.823 1.170 1.00 0.00 H new ATOM 0 HB3 ARG A 9 14.012 1.951 0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.276 4.149 -0.588 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.805 4.023 0.356 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.299 3.697 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.651 4.148 1.389 1.00 0.00 H new ATOM 0 HE ARG A 9 12.603 6.126 1.135 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.330 5.101 3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.330 6.574 4.084 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.491 7.947 2.482 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.720 8.185 3.728 1.00 0.00 H new ATOM 172 N GLY A 10 11.577 -0.678 -1.413 1.00 0.00 N ATOM 173 CA GLY A 10 11.588 -2.114 -1.313 1.00 0.00 C ATOM 174 C GLY A 10 10.600 -2.612 -0.305 1.00 0.00 C ATOM 175 O GLY A 10 10.316 -3.808 -0.230 1.00 0.00 O ATOM 0 H GLY A 10 10.820 -0.291 -1.976 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.362 -2.547 -2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.588 -2.451 -1.038 1.00 0.00 H new ATOM 179 N ILE A 11 10.092 -1.717 0.490 1.00 0.00 N ATOM 180 CA ILE A 11 9.114 -2.060 1.474 1.00 0.00 C ATOM 181 C ILE A 11 7.770 -2.026 0.808 1.00 0.00 C ATOM 182 O ILE A 11 7.227 -0.954 0.547 1.00 0.00 O ATOM 183 CB ILE A 11 9.115 -1.055 2.646 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.517 -0.937 3.237 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.116 -1.482 3.720 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.658 0.184 4.244 1.00 0.00 C ATOM 0 H ILE A 11 10.345 -0.729 0.473 1.00 0.00 H new ATOM 0 HA ILE A 11 9.342 -3.047 1.877 1.00 0.00 H new ATOM 0 HB ILE A 11 8.813 -0.079 2.267 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.781 -1.880 3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.231 -0.780 2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.131 -0.762 4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.115 -1.523 3.290 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.388 -2.467 4.099 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.680 0.208 4.622 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.426 1.135 3.765 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.969 0.018 5.072 1.00 0.00 H new ATOM 198 N CYS A 12 7.285 -3.163 0.444 1.00 0.00 N ATOM 199 CA CYS A 12 5.983 -3.244 -0.133 1.00 0.00 C ATOM 200 C CYS A 12 5.012 -3.728 0.909 1.00 0.00 C ATOM 201 O CYS A 12 5.246 -4.759 1.564 1.00 0.00 O ATOM 202 CB CYS A 12 5.961 -4.150 -1.361 1.00 0.00 C ATOM 203 SG CYS A 12 7.087 -3.632 -2.708 1.00 0.00 S ATOM 0 H CYS A 12 7.771 -4.055 0.535 1.00 0.00 H new ATOM 0 HA CYS A 12 5.690 -2.250 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.224 -5.162 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.944 -4.189 -1.750 1.00 0.00 H new ATOM 208 N TYR A 13 3.970 -2.981 1.099 1.00 0.00 N ATOM 209 CA TYR A 13 2.964 -3.306 2.054 1.00 0.00 C ATOM 210 C TYR A 13 1.613 -3.098 1.432 1.00 0.00 C ATOM 211 O TYR A 13 1.491 -2.385 0.418 1.00 0.00 O ATOM 212 CB TYR A 13 3.131 -2.470 3.340 1.00 0.00 C ATOM 213 CG TYR A 13 3.166 -0.957 3.144 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.355 -0.304 2.844 1.00 0.00 C ATOM 215 CD2 TYR A 13 2.020 -0.186 3.282 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.402 1.061 2.692 1.00 0.00 C ATOM 217 CE2 TYR A 13 2.061 1.182 3.124 1.00 0.00 C ATOM 218 CZ TYR A 13 3.253 1.799 2.832 1.00 0.00 C ATOM 219 OH TYR A 13 3.295 3.163 2.692 1.00 0.00 O ATOM 0 H TYR A 13 3.794 -2.117 0.587 1.00 0.00 H new ATOM 0 HA TYR A 13 3.062 -4.352 2.343 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.312 -2.712 4.018 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.054 -2.776 3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.261 -0.881 2.728 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.082 -0.666 3.517 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.337 1.550 2.464 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.159 1.767 3.229 1.00 0.00 H new ATOM 0 HH TYR A 13 2.397 3.533 2.820 1.00 0.00 H new ATOM 229 N ARG A 14 0.619 -3.727 1.979 1.00 0.00 N ATOM 230 CA ARG A 14 -0.698 -3.595 1.460 1.00 0.00 C ATOM 231 C ARG A 14 -1.425 -2.544 2.259 1.00 0.00 C ATOM 232 O ARG A 14 -1.842 -2.785 3.408 1.00 0.00 O ATOM 233 CB ARG A 14 -1.458 -4.912 1.545 1.00 0.00 C ATOM 234 CG ARG A 14 -2.567 -5.039 0.520 1.00 0.00 C ATOM 235 CD ARG A 14 -1.979 -5.254 -0.870 1.00 0.00 C ATOM 236 NE ARG A 14 -2.996 -5.287 -1.921 1.00 0.00 N ATOM 237 CZ ARG A 14 -2.749 -5.385 -3.232 1.00 0.00 C ATOM 238 NH1 ARG A 14 -1.534 -5.667 -3.662 1.00 0.00 N ATOM 239 NH2 ARG A 14 -3.735 -5.241 -4.100 1.00 0.00 N ATOM 0 H ARG A 14 0.701 -4.340 2.790 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.637 -3.308 0.410 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.757 -5.736 1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.884 -5.012 2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.218 -5.873 0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.183 -4.140 0.527 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.268 -4.457 -1.085 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.421 -6.190 -0.882 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.972 -5.231 -1.631 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.777 -5.812 -2.994 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.351 -5.741 -4.663 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.682 -5.056 -3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.549 -5.315 -5.100 1.00 0.00 H new ATOM 253 N LYS A 15 -1.523 -1.381 1.704 1.00 0.00 N ATOM 254 CA LYS A 15 -2.230 -0.325 2.353 1.00 0.00 C ATOM 255 C LYS A 15 -3.677 -0.395 1.910 1.00 0.00 C ATOM 256 O LYS A 15 -3.969 -0.604 0.728 1.00 0.00 O ATOM 257 CB LYS A 15 -1.614 1.041 2.028 1.00 0.00 C ATOM 258 CG LYS A 15 -2.147 2.192 2.882 1.00 0.00 C ATOM 259 CD LYS A 15 -1.809 1.984 4.359 1.00 0.00 C ATOM 260 CE LYS A 15 -2.373 3.090 5.239 1.00 0.00 C ATOM 261 NZ LYS A 15 -2.111 2.842 6.675 1.00 0.00 N ATOM 0 H LYS A 15 -1.121 -1.137 0.799 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.165 -0.443 3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.533 0.979 2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.797 1.268 0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.719 3.133 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.227 2.269 2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.204 1.023 4.688 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.727 1.942 4.480 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.933 4.044 4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.447 3.172 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.511 3.618 7.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.553 1.944 6.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.085 2.789 6.837 1.00 0.00 H new ATOM 275 N CYS A 16 -4.560 -0.276 2.840 1.00 0.00 N ATOM 276 CA CYS A 16 -5.960 -0.358 2.561 1.00 0.00 C ATOM 277 C CYS A 16 -6.647 0.955 2.862 1.00 0.00 C ATOM 278 O CYS A 16 -6.757 1.366 4.025 1.00 0.00 O ATOM 279 CB CYS A 16 -6.613 -1.497 3.354 1.00 0.00 C ATOM 280 SG CYS A 16 -5.941 -3.162 3.002 1.00 0.00 S ATOM 0 H CYS A 16 -4.335 -0.118 3.822 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.075 -0.571 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.498 -1.292 4.418 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.683 -1.500 3.144 1.00 0.00 H new ATOM 285 N ARG A 17 -7.076 1.622 1.832 1.00 0.00 N ATOM 286 CA ARG A 17 -7.825 2.835 1.968 1.00 0.00 C ATOM 287 C ARG A 17 -9.276 2.438 1.998 1.00 0.00 C ATOM 288 O ARG A 17 -9.830 2.030 0.977 1.00 0.00 O ATOM 289 CB ARG A 17 -7.557 3.786 0.796 1.00 0.00 C ATOM 290 CG ARG A 17 -8.295 5.121 0.887 1.00 0.00 C ATOM 291 CD ARG A 17 -7.854 5.932 2.100 1.00 0.00 C ATOM 292 NE ARG A 17 -6.426 6.263 2.042 1.00 0.00 N ATOM 293 CZ ARG A 17 -5.691 6.737 3.057 1.00 0.00 C ATOM 294 NH1 ARG A 17 -6.254 7.017 4.229 1.00 0.00 N ATOM 295 NH2 ARG A 17 -4.396 6.961 2.875 1.00 0.00 N ATOM 0 H ARG A 17 -6.914 1.337 0.866 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.537 3.365 2.876 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.486 3.980 0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.842 3.290 -0.132 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.115 5.698 -0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.368 4.940 0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.438 6.850 2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.060 5.368 3.009 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.951 6.120 1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.255 6.871 4.362 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.685 7.377 4.995 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.968 6.772 1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.828 7.322 3.642 1.00 0.00 H new