USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 hydrogens (2 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 1 LYS N :NH3+ -118:sc= 0.00194 (180deg=-0.0197) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -128:sc= -0.095 (180deg=-0.494) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.984 -2.624 -2.240 1.00 0.00 N ATOM 2 CA LYS A 1 12.892 -1.999 -1.507 1.00 0.00 C ATOM 3 C LYS A 1 11.601 -2.303 -2.204 1.00 0.00 C ATOM 4 O LYS A 1 11.525 -2.249 -3.429 1.00 0.00 O ATOM 5 CB LYS A 1 13.097 -0.480 -1.384 1.00 0.00 C ATOM 6 CG LYS A 1 14.306 -0.076 -0.545 1.00 0.00 C ATOM 7 CD LYS A 1 14.180 -0.598 0.878 1.00 0.00 C ATOM 8 CE LYS A 1 15.382 -0.239 1.728 1.00 0.00 C ATOM 9 NZ LYS A 1 15.251 -0.740 3.114 1.00 0.00 N ATOM 0 H1 LYS A 1 14.456 -3.323 -1.631 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.608 -3.099 -3.085 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.670 -1.897 -2.528 1.00 0.00 H new ATOM 0 HA LYS A 1 12.867 -2.404 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.205 -0.058 -2.383 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.202 -0.038 -0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.216 -0.467 -1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.397 1.010 -0.531 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.279 -0.189 1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.063 -1.681 0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 1 16.283 -0.655 1.276 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.504 0.844 1.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.094 -0.473 3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.406 -0.324 3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.161 -1.776 3.102 1.00 0.00 H new ATOM 25 N TRP A 2 10.601 -2.650 -1.451 1.00 0.00 N ATOM 26 CA TRP A 2 9.337 -2.996 -2.036 1.00 0.00 C ATOM 27 C TRP A 2 8.279 -1.961 -1.754 1.00 0.00 C ATOM 28 O TRP A 2 8.301 -1.285 -0.719 1.00 0.00 O ATOM 29 CB TRP A 2 8.856 -4.363 -1.555 1.00 0.00 C ATOM 30 CG TRP A 2 9.712 -5.508 -1.992 1.00 0.00 C ATOM 31 CD1 TRP A 2 10.613 -6.193 -1.237 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.750 -6.101 -3.296 1.00 0.00 C ATOM 33 NE1 TRP A 2 11.197 -7.188 -1.983 1.00 0.00 N ATOM 34 CE2 TRP A 2 10.688 -7.150 -3.252 1.00 0.00 C ATOM 35 CE3 TRP A 2 9.078 -5.850 -4.495 1.00 0.00 C ATOM 36 CZ2 TRP A 2 10.970 -7.942 -4.355 1.00 0.00 C ATOM 37 CZ3 TRP A 2 9.359 -6.639 -5.590 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.296 -7.673 -5.513 1.00 0.00 C ATOM 0 H TRP A 2 10.633 -2.702 -0.433 1.00 0.00 H new ATOM 0 HA TRP A 2 9.499 -3.035 -3.113 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.809 -4.355 -0.466 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.841 -4.525 -1.917 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.837 -5.985 -0.201 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.897 -7.848 -1.645 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.352 -5.053 -4.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.695 -8.741 -4.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.847 -6.455 -6.523 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.492 -8.273 -6.389 1.00 0.00 H new ATOM 49 N CYS A 3 7.399 -1.810 -2.684 1.00 0.00 N ATOM 50 CA CYS A 3 6.245 -0.997 -2.531 1.00 0.00 C ATOM 51 C CYS A 3 5.061 -1.833 -2.954 1.00 0.00 C ATOM 52 O CYS A 3 5.079 -2.448 -4.027 1.00 0.00 O ATOM 53 CB CYS A 3 6.351 0.286 -3.364 1.00 0.00 C ATOM 54 SG CYS A 3 7.733 1.392 -2.897 1.00 0.00 S ATOM 0 H CYS A 3 7.466 -2.262 -3.596 1.00 0.00 H new ATOM 0 HA CYS A 3 6.136 -0.675 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.461 0.013 -4.413 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.416 0.839 -3.275 1.00 0.00 H new ATOM 59 N PHE A 4 4.065 -1.882 -2.126 1.00 0.00 N ATOM 60 CA PHE A 4 2.920 -2.735 -2.341 1.00 0.00 C ATOM 61 C PHE A 4 1.636 -1.953 -2.353 1.00 0.00 C ATOM 62 O PHE A 4 1.503 -0.962 -1.633 1.00 0.00 O ATOM 63 CB PHE A 4 2.876 -3.850 -1.281 1.00 0.00 C ATOM 64 CG PHE A 4 3.088 -3.387 0.148 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.372 -3.200 0.647 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.017 -3.145 0.985 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.576 -2.782 1.940 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.217 -2.727 2.286 1.00 0.00 C ATOM 69 CZ PHE A 4 3.498 -2.546 2.763 1.00 0.00 C ATOM 0 H PHE A 4 4.016 -1.328 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 4 3.026 -3.193 -3.324 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.911 -4.353 -1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.638 -4.591 -1.523 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.223 -3.386 0.008 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.011 -3.284 0.618 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.580 -2.639 2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.370 -2.542 2.930 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.655 -2.220 3.780 1.00 0.00 H new ATOM 79 N ARG A 5 0.705 -2.387 -3.171 1.00 0.00 N ATOM 80 CA ARG A 5 -0.571 -1.729 -3.294 1.00 0.00 C ATOM 81 C ARG A 5 -1.551 -2.280 -2.283 1.00 0.00 C ATOM 82 O ARG A 5 -1.884 -3.474 -2.301 1.00 0.00 O ATOM 83 CB ARG A 5 -1.166 -1.887 -4.697 1.00 0.00 C ATOM 84 CG ARG A 5 -2.457 -1.091 -4.886 1.00 0.00 C ATOM 85 CD ARG A 5 -3.155 -1.399 -6.203 1.00 0.00 C ATOM 86 NE ARG A 5 -3.734 -2.748 -6.227 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.710 -3.155 -7.053 1.00 0.00 C ATOM 88 NH1 ARG A 5 -5.242 -2.314 -7.938 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.165 -4.391 -6.971 1.00 0.00 N ATOM 0 H ARG A 5 0.813 -3.206 -3.769 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.398 -0.669 -3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.433 -1.563 -5.436 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.364 -2.942 -4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.136 -1.308 -4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.231 -0.026 -4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.943 -0.665 -6.374 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.442 -1.298 -7.021 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.365 -3.429 -5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.908 -1.352 -7.992 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.984 -2.632 -8.562 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.775 -5.033 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.907 -4.704 -7.597 1.00 0.00 H new ATOM 103 N VAL A 6 -2.022 -1.431 -1.435 1.00 0.00 N ATOM 104 CA VAL A 6 -2.995 -1.794 -0.467 1.00 0.00 C ATOM 105 C VAL A 6 -4.293 -1.156 -0.894 1.00 0.00 C ATOM 106 O VAL A 6 -4.329 0.030 -1.213 1.00 0.00 O ATOM 107 CB VAL A 6 -2.631 -1.286 0.955 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.616 -1.813 1.993 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.210 -1.665 1.330 1.00 0.00 C ATOM 0 H VAL A 6 -1.737 -0.452 -1.395 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.059 -2.881 -0.414 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.697 -0.198 0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.338 -1.442 2.980 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.621 -1.471 1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.594 -2.903 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.987 -1.295 2.331 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.106 -2.750 1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.515 -1.223 0.616 1.00 0.00 H new ATOM 119 N CYS A 7 -5.311 -1.927 -0.975 1.00 0.00 N ATOM 120 CA CYS A 7 -6.602 -1.422 -1.293 1.00 0.00 C ATOM 121 C CYS A 7 -7.453 -1.512 -0.070 1.00 0.00 C ATOM 122 O CYS A 7 -7.634 -2.602 0.502 1.00 0.00 O ATOM 123 CB CYS A 7 -7.222 -2.172 -2.468 1.00 0.00 C ATOM 124 SG CYS A 7 -6.291 -2.010 -4.031 1.00 0.00 S ATOM 0 H CYS A 7 -5.277 -2.935 -0.822 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.523 -0.381 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.299 -3.229 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.237 -1.807 -2.623 1.00 0.00 H new ATOM 129 N TYR A 8 -7.916 -0.389 0.375 1.00 0.00 N ATOM 130 CA TYR A 8 -8.703 -0.329 1.549 1.00 0.00 C ATOM 131 C TYR A 8 -10.039 0.314 1.207 1.00 0.00 C ATOM 132 O TYR A 8 -10.121 1.537 1.003 1.00 0.00 O ATOM 133 CB TYR A 8 -7.955 0.476 2.612 1.00 0.00 C ATOM 134 CG TYR A 8 -8.349 0.154 4.030 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.283 0.909 4.718 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.765 -0.918 4.685 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.619 0.601 6.021 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.096 -1.231 5.977 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.022 -0.469 6.645 1.00 0.00 C ATOM 140 OH TYR A 8 -9.351 -0.778 7.943 1.00 0.00 O ATOM 0 H TYR A 8 -7.754 0.513 -0.073 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.888 -1.328 1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.885 0.301 2.497 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.125 1.538 2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.754 1.749 4.230 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.033 -1.520 4.166 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.348 1.198 6.548 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.631 -2.073 6.468 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.840 -1.562 8.232 1.00 0.00 H new ATOM 150 N ARG A 9 -11.051 -0.534 1.036 1.00 0.00 N ATOM 151 CA ARG A 9 -12.437 -0.132 0.743 1.00 0.00 C ATOM 152 C ARG A 9 -12.539 0.525 -0.630 1.00 0.00 C ATOM 153 O ARG A 9 -13.350 1.428 -0.859 1.00 0.00 O ATOM 154 CB ARG A 9 -13.007 0.774 1.852 1.00 0.00 C ATOM 155 CG ARG A 9 -13.086 0.091 3.209 1.00 0.00 C ATOM 156 CD ARG A 9 -13.669 1.002 4.276 1.00 0.00 C ATOM 157 NE ARG A 9 -12.885 2.235 4.452 1.00 0.00 N ATOM 158 CZ ARG A 9 -12.430 2.704 5.625 1.00 0.00 C ATOM 159 NH1 ARG A 9 -12.589 1.997 6.747 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.794 3.870 5.666 1.00 0.00 N ATOM 0 H ARG A 9 -10.934 -1.545 1.098 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.048 -1.035 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.386 1.665 1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.004 1.107 1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.698 -0.807 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.089 -0.229 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.693 1.261 4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.714 0.465 5.223 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.670 2.777 3.615 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.059 1.092 6.717 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.240 2.362 7.633 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.653 4.405 4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.447 4.230 6.555 1.00 0.00 H new ATOM 174 N GLY A 10 -11.732 0.052 -1.546 1.00 0.00 N ATOM 175 CA GLY A 10 -11.753 0.557 -2.897 1.00 0.00 C ATOM 176 C GLY A 10 -10.643 1.537 -3.149 1.00 0.00 C ATOM 177 O GLY A 10 -10.196 1.710 -4.291 1.00 0.00 O ATOM 0 H GLY A 10 -11.048 -0.686 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.668 -0.275 -3.596 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.712 1.038 -3.089 1.00 0.00 H new ATOM 181 N ILE A 11 -10.176 2.162 -2.091 1.00 0.00 N ATOM 182 CA ILE A 11 -9.112 3.125 -2.193 1.00 0.00 C ATOM 183 C ILE A 11 -7.797 2.381 -2.226 1.00 0.00 C ATOM 184 O ILE A 11 -7.385 1.787 -1.228 1.00 0.00 O ATOM 185 CB ILE A 11 -9.125 4.132 -1.002 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.479 4.869 -0.915 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.972 5.136 -1.109 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.845 5.678 -2.150 1.00 0.00 C ATOM 0 H ILE A 11 -10.523 2.016 -1.143 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.249 3.705 -3.106 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.988 3.558 -0.086 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.265 4.136 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.459 5.536 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.009 5.824 -0.264 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.022 4.601 -1.100 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.064 5.698 -2.039 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.811 6.159 -1.997 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.084 6.439 -2.325 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.903 5.016 -3.014 1.00 0.00 H new ATOM 200 N CYS A 12 -7.179 2.368 -3.365 1.00 0.00 N ATOM 201 CA CYS A 12 -5.927 1.695 -3.529 1.00 0.00 C ATOM 202 C CYS A 12 -4.801 2.691 -3.463 1.00 0.00 C ATOM 203 O CYS A 12 -4.863 3.770 -4.073 1.00 0.00 O ATOM 204 CB CYS A 12 -5.893 0.910 -4.840 1.00 0.00 C ATOM 205 SG CYS A 12 -7.155 -0.417 -4.958 1.00 0.00 S ATOM 0 H CYS A 12 -7.527 2.824 -4.208 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.806 0.977 -2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.033 1.604 -5.669 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.904 0.467 -4.959 1.00 0.00 H new ATOM 210 N TYR A 13 -3.822 2.368 -2.684 1.00 0.00 N ATOM 211 CA TYR A 13 -2.667 3.190 -2.486 1.00 0.00 C ATOM 212 C TYR A 13 -1.472 2.287 -2.343 1.00 0.00 C ATOM 213 O TYR A 13 -1.632 1.092 -2.164 1.00 0.00 O ATOM 214 CB TYR A 13 -2.849 4.064 -1.231 1.00 0.00 C ATOM 215 CG TYR A 13 -3.141 3.297 0.053 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.450 3.048 0.456 1.00 0.00 C ATOM 217 CD2 TYR A 13 -2.114 2.832 0.857 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.720 2.359 1.618 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.376 2.142 2.014 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.681 1.906 2.393 1.00 0.00 C ATOM 221 OH TYR A 13 -3.944 1.232 3.563 1.00 0.00 O ATOM 0 H TYR A 13 -3.800 1.499 -2.150 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.523 3.858 -3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.945 4.656 -1.085 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.664 4.765 -1.410 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.269 3.401 -0.153 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.089 3.015 0.569 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.742 2.176 1.917 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.562 1.784 2.627 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.100 0.979 3.992 1.00 0.00 H new ATOM 231 N ARG A 14 -0.292 2.819 -2.427 1.00 0.00 N ATOM 232 CA ARG A 14 0.876 1.990 -2.282 1.00 0.00 C ATOM 233 C ARG A 14 1.661 2.382 -1.056 1.00 0.00 C ATOM 234 O ARG A 14 1.682 3.551 -0.668 1.00 0.00 O ATOM 235 CB ARG A 14 1.763 2.018 -3.531 1.00 0.00 C ATOM 236 CG ARG A 14 1.071 1.529 -4.794 1.00 0.00 C ATOM 237 CD ARG A 14 2.022 1.491 -5.973 1.00 0.00 C ATOM 238 NE ARG A 14 3.046 0.441 -5.833 1.00 0.00 N ATOM 239 CZ ARG A 14 4.280 0.495 -6.350 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.719 1.603 -6.937 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.086 -0.567 -6.258 1.00 0.00 N ATOM 0 H ARG A 14 -0.107 3.808 -2.593 1.00 0.00 H new ATOM 0 HA ARG A 14 0.530 0.964 -2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.113 3.038 -3.693 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.645 1.403 -3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.663 0.533 -4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.230 2.183 -5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.455 1.323 -6.889 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.510 2.460 -6.074 1.00 0.00 H new ATOM 0 HE ARG A 14 2.795 -0.392 -5.301 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.114 2.422 -6.997 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.661 1.634 -7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.761 -1.416 -5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.027 -0.529 -6.651 1.00 0.00 H new ATOM 255 N LYS A 15 2.244 1.405 -0.422 1.00 0.00 N ATOM 256 CA LYS A 15 3.082 1.616 0.720 1.00 0.00 C ATOM 257 C LYS A 15 4.470 1.118 0.458 1.00 0.00 C ATOM 258 O LYS A 15 4.651 0.093 -0.197 1.00 0.00 O ATOM 259 CB LYS A 15 2.542 0.931 1.961 1.00 0.00 C ATOM 260 CG LYS A 15 1.474 1.709 2.665 1.00 0.00 C ATOM 261 CD LYS A 15 1.080 1.034 3.954 1.00 0.00 C ATOM 262 CE LYS A 15 0.237 1.955 4.801 1.00 0.00 C ATOM 263 NZ LYS A 15 0.982 3.158 5.249 1.00 0.00 N ATOM 0 H LYS A 15 2.148 0.425 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 15 3.099 2.691 0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.144 -0.044 1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.365 0.753 2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.830 2.718 2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.602 1.805 2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.525 0.121 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.974 0.741 4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.639 2.266 4.232 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.126 1.411 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.892 3.258 6.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.986 3.058 4.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.591 4.002 4.784 1.00 0.00 H new ATOM 277 N CYS A 16 5.428 1.838 0.943 1.00 0.00 N ATOM 278 CA CYS A 16 6.813 1.458 0.866 1.00 0.00 C ATOM 279 C CYS A 16 7.344 1.511 2.289 1.00 0.00 C ATOM 280 O CYS A 16 7.267 2.562 2.934 1.00 0.00 O ATOM 281 CB CYS A 16 7.591 2.454 -0.021 1.00 0.00 C ATOM 282 SG CYS A 16 6.857 2.761 -1.681 1.00 0.00 S ATOM 0 H CYS A 16 5.273 2.728 1.416 1.00 0.00 H new ATOM 0 HA CYS A 16 6.928 0.466 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.666 3.405 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.607 2.082 -0.153 1.00 0.00 H new ATOM 287 N ARG A 17 7.825 0.397 2.809 1.00 0.00 N ATOM 288 CA ARG A 17 8.296 0.365 4.192 1.00 0.00 C ATOM 289 C ARG A 17 9.738 0.829 4.291 1.00 0.00 C ATOM 290 O ARG A 17 10.666 0.014 4.383 1.00 0.00 O ATOM 291 CB ARG A 17 8.153 -1.032 4.804 1.00 0.00 C ATOM 292 CG ARG A 17 6.728 -1.533 4.922 1.00 0.00 C ATOM 293 CD ARG A 17 6.702 -2.935 5.501 1.00 0.00 C ATOM 294 NE ARG A 17 5.333 -3.451 5.655 1.00 0.00 N ATOM 295 CZ ARG A 17 5.013 -4.744 5.796 1.00 0.00 C ATOM 296 NH1 ARG A 17 5.963 -5.679 5.792 1.00 0.00 N ATOM 297 NH2 ARG A 17 3.747 -5.098 5.947 1.00 0.00 N ATOM 0 H ARG A 17 7.902 -0.488 2.308 1.00 0.00 H new ATOM 0 HA ARG A 17 7.668 1.052 4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.722 -1.738 4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.604 -1.026 5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.152 -0.860 5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.253 -1.530 3.941 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.269 -3.604 4.853 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.199 -2.934 6.471 1.00 0.00 H new ATOM 0 HE ARG A 17 4.570 -2.774 5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.941 -5.412 5.681 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.712 -6.662 5.900 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.016 -4.387 5.956 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.502 -6.082 6.054 1.00 0.00 H new HETATM 311 N NH2 A 18 9.933 2.122 4.297 1.00 0.00 N TER 314 NH2 A 18