USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ -119:sc= 0.0723 (180deg=-0.00385) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.884 -0.181 -3.802 1.00 0.00 N ATOM 2 CA LYS A 1 12.293 -0.663 -2.562 1.00 0.00 C ATOM 3 C LYS A 1 11.045 -1.436 -2.865 1.00 0.00 C ATOM 4 O LYS A 1 10.435 -1.242 -3.926 1.00 0.00 O ATOM 5 CB LYS A 1 11.953 0.492 -1.614 1.00 0.00 C ATOM 6 CG LYS A 1 13.147 1.259 -1.098 1.00 0.00 C ATOM 7 CD LYS A 1 12.726 2.327 -0.114 1.00 0.00 C ATOM 8 CE LYS A 1 13.921 3.100 0.387 1.00 0.00 C ATOM 9 NZ LYS A 1 13.533 4.165 1.321 1.00 0.00 N ATOM 0 H1 LYS A 1 13.837 -0.583 -3.911 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.291 -0.472 -4.605 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.946 0.857 -3.776 1.00 0.00 H new ATOM 0 HA LYS A 1 13.024 -1.305 -2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.289 1.185 -2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.399 0.095 -0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.844 0.572 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.676 1.718 -1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.021 3.008 -0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.207 1.868 0.727 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.613 2.418 0.881 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.452 3.535 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.383 4.672 1.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.893 4.830 0.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.049 3.748 2.141 1.00 0.00 H new ATOM 25 N TRP A 2 10.672 -2.316 -1.958 1.00 0.00 N ATOM 26 CA TRP A 2 9.465 -3.093 -2.106 1.00 0.00 C ATOM 27 C TRP A 2 8.288 -2.297 -1.608 1.00 0.00 C ATOM 28 O TRP A 2 8.191 -1.982 -0.415 1.00 0.00 O ATOM 29 CB TRP A 2 9.532 -4.405 -1.327 1.00 0.00 C ATOM 30 CG TRP A 2 10.580 -5.359 -1.777 1.00 0.00 C ATOM 31 CD1 TRP A 2 10.568 -6.108 -2.913 1.00 0.00 C ATOM 32 CD2 TRP A 2 11.776 -5.707 -1.079 1.00 0.00 C ATOM 33 NE1 TRP A 2 11.694 -6.890 -2.967 1.00 0.00 N ATOM 34 CE2 TRP A 2 12.448 -6.661 -1.853 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.344 -5.297 0.124 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.651 -7.213 -1.464 1.00 0.00 C ATOM 37 CZ3 TRP A 2 13.544 -5.846 0.510 1.00 0.00 C ATOM 38 CH2 TRP A 2 14.184 -6.795 -0.282 1.00 0.00 C ATOM 0 H TRP A 2 11.195 -2.510 -1.104 1.00 0.00 H new ATOM 0 HA TRP A 2 9.354 -3.327 -3.165 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.701 -4.175 -0.275 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.562 -4.898 -1.394 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.789 -6.090 -3.660 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.930 -7.538 -3.719 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.851 -4.561 0.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.152 -7.950 -2.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 13.996 -5.537 1.441 1.00 0.00 H new ATOM 0 HH2 TRP A 2 15.125 -7.210 0.048 1.00 0.00 H new ATOM 49 N CYS A 3 7.418 -1.949 -2.495 1.00 0.00 N ATOM 50 CA CYS A 3 6.240 -1.233 -2.126 1.00 0.00 C ATOM 51 C CYS A 3 5.032 -2.084 -2.469 1.00 0.00 C ATOM 52 O CYS A 3 4.899 -2.556 -3.593 1.00 0.00 O ATOM 53 CB CYS A 3 6.197 0.114 -2.855 1.00 0.00 C ATOM 54 SG CYS A 3 7.671 1.167 -2.565 1.00 0.00 S ATOM 0 H CYS A 3 7.501 -2.151 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 3 6.239 -1.028 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.097 -0.067 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.307 0.658 -2.539 1.00 0.00 H new ATOM 59 N PHE A 4 4.158 -2.264 -1.520 1.00 0.00 N ATOM 60 CA PHE A 4 3.001 -3.115 -1.693 1.00 0.00 C ATOM 61 C PHE A 4 1.755 -2.296 -1.917 1.00 0.00 C ATOM 62 O PHE A 4 1.706 -1.123 -1.547 1.00 0.00 O ATOM 63 CB PHE A 4 2.831 -4.089 -0.507 1.00 0.00 C ATOM 64 CG PHE A 4 2.891 -3.464 0.877 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.108 -3.317 1.534 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.743 -3.045 1.523 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.175 -2.768 2.793 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.806 -2.492 2.787 1.00 0.00 C ATOM 69 CZ PHE A 4 3.025 -2.354 3.421 1.00 0.00 C ATOM 0 H PHE A 4 4.222 -1.827 -0.601 1.00 0.00 H new ATOM 0 HA PHE A 4 3.166 -3.719 -2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.873 -4.598 -0.614 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.606 -4.852 -0.574 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.016 -3.640 1.047 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.786 -3.151 1.034 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.129 -2.662 3.287 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.901 -2.167 3.280 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.074 -1.921 4.409 1.00 0.00 H new ATOM 79 N ARG A 5 0.775 -2.886 -2.549 1.00 0.00 N ATOM 80 CA ARG A 5 -0.458 -2.201 -2.829 1.00 0.00 C ATOM 81 C ARG A 5 -1.480 -2.554 -1.769 1.00 0.00 C ATOM 82 O ARG A 5 -1.720 -3.734 -1.502 1.00 0.00 O ATOM 83 CB ARG A 5 -0.993 -2.589 -4.212 1.00 0.00 C ATOM 84 CG ARG A 5 -2.150 -1.723 -4.701 1.00 0.00 C ATOM 85 CD ARG A 5 -2.681 -2.213 -6.039 1.00 0.00 C ATOM 86 NE ARG A 5 -3.640 -1.269 -6.631 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.697 -1.599 -7.390 1.00 0.00 C ATOM 88 NH1 ARG A 5 -5.027 -2.875 -7.584 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.440 -0.640 -7.925 1.00 0.00 N ATOM 0 H ARG A 5 0.809 -3.849 -2.882 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.272 -1.127 -2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.179 -2.529 -4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.319 -3.629 -4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.952 -1.734 -3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.818 -0.689 -4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.848 -2.363 -6.726 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.162 -3.182 -5.905 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.489 -0.277 -6.449 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.474 -3.616 -7.153 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.833 -3.111 -8.163 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.207 0.339 -7.759 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.245 -0.881 -8.503 1.00 0.00 H new ATOM 103 N VAL A 6 -2.042 -1.560 -1.156 1.00 0.00 N ATOM 104 CA VAL A 6 -3.070 -1.749 -0.180 1.00 0.00 C ATOM 105 C VAL A 6 -4.361 -1.276 -0.791 1.00 0.00 C ATOM 106 O VAL A 6 -4.452 -0.135 -1.226 1.00 0.00 O ATOM 107 CB VAL A 6 -2.811 -0.931 1.119 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.888 -1.205 2.175 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.431 -1.220 1.676 1.00 0.00 C ATOM 0 H VAL A 6 -1.798 -0.583 -1.321 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.099 -2.803 0.096 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.860 0.126 0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.678 -0.619 3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.865 -0.926 1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.888 -2.265 2.428 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.275 -0.636 2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.348 -2.282 1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.677 -0.950 0.937 1.00 0.00 H new ATOM 119 N CYS A 7 -5.307 -2.146 -0.890 1.00 0.00 N ATOM 120 CA CYS A 7 -6.609 -1.782 -1.364 1.00 0.00 C ATOM 121 C CYS A 7 -7.570 -1.843 -0.227 1.00 0.00 C ATOM 122 O CYS A 7 -7.751 -2.895 0.401 1.00 0.00 O ATOM 123 CB CYS A 7 -7.057 -2.647 -2.537 1.00 0.00 C ATOM 124 SG CYS A 7 -6.197 -2.268 -4.100 1.00 0.00 S ATOM 0 H CYS A 7 -5.205 -3.131 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.574 -0.762 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.893 -3.695 -2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.130 -2.519 -2.683 1.00 0.00 H new ATOM 129 N TYR A 8 -8.123 -0.717 0.098 1.00 0.00 N ATOM 130 CA TYR A 8 -8.997 -0.613 1.211 1.00 0.00 C ATOM 131 C TYR A 8 -10.147 0.302 0.836 1.00 0.00 C ATOM 132 O TYR A 8 -9.926 1.476 0.547 1.00 0.00 O ATOM 133 CB TYR A 8 -8.211 -0.013 2.374 1.00 0.00 C ATOM 134 CG TYR A 8 -8.805 -0.220 3.746 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.122 -0.975 4.676 1.00 0.00 C ATOM 136 CD2 TYR A 8 -10.028 0.334 4.118 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.620 -1.175 5.931 1.00 0.00 C ATOM 138 CE2 TYR A 8 -10.537 0.132 5.377 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.825 -0.622 6.281 1.00 0.00 C ATOM 140 OH TYR A 8 -10.314 -0.818 7.538 1.00 0.00 O ATOM 0 H TYR A 8 -7.977 0.157 -0.407 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.391 -1.589 1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.207 -0.437 2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.106 1.058 2.202 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.174 -1.417 4.406 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.582 0.929 3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.067 -1.767 6.646 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.488 0.561 5.655 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.176 -0.361 7.629 1.00 0.00 H new ATOM 150 N ARG A 9 -11.345 -0.263 0.786 1.00 0.00 N ATOM 151 CA ARG A 9 -12.627 0.433 0.497 1.00 0.00 C ATOM 152 C ARG A 9 -12.624 1.181 -0.848 1.00 0.00 C ATOM 153 O ARG A 9 -13.342 2.157 -1.031 1.00 0.00 O ATOM 154 CB ARG A 9 -13.107 1.352 1.666 1.00 0.00 C ATOM 155 CG ARG A 9 -12.309 2.624 1.913 1.00 0.00 C ATOM 156 CD ARG A 9 -12.910 3.431 3.036 1.00 0.00 C ATOM 157 NE ARG A 9 -12.112 4.611 3.369 1.00 0.00 N ATOM 158 CZ ARG A 9 -12.606 5.722 3.950 1.00 0.00 C ATOM 159 NH1 ARG A 9 -13.920 5.851 4.155 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.792 6.696 4.313 1.00 0.00 N ATOM 0 H ARG A 9 -11.474 -1.261 0.950 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.362 -0.367 0.407 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -14.142 1.633 1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.101 0.764 2.584 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.277 2.369 2.156 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.283 3.224 1.003 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.916 3.744 2.756 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.007 2.801 3.920 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.117 4.592 3.147 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.556 5.106 3.871 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.287 6.695 4.595 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.788 6.608 4.154 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.167 7.537 4.753 1.00 0.00 H new ATOM 174 N GLY A 10 -11.858 0.688 -1.787 1.00 0.00 N ATOM 175 CA GLY A 10 -11.795 1.298 -3.097 1.00 0.00 C ATOM 176 C GLY A 10 -10.598 2.196 -3.233 1.00 0.00 C ATOM 177 O GLY A 10 -10.265 2.658 -4.326 1.00 0.00 O ATOM 0 H GLY A 10 -11.267 -0.135 -1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.755 0.520 -3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.704 1.873 -3.275 1.00 0.00 H new ATOM 181 N ILE A 11 -9.953 2.449 -2.132 1.00 0.00 N ATOM 182 CA ILE A 11 -8.791 3.273 -2.112 1.00 0.00 C ATOM 183 C ILE A 11 -7.576 2.372 -2.156 1.00 0.00 C ATOM 184 O ILE A 11 -7.283 1.661 -1.193 1.00 0.00 O ATOM 185 CB ILE A 11 -8.754 4.149 -0.826 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.058 4.959 -0.680 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.540 5.079 -0.825 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.346 5.913 -1.829 1.00 0.00 C ATOM 0 H ILE A 11 -10.224 2.084 -1.219 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.803 3.943 -2.971 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.665 3.480 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.892 4.264 -0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.012 5.531 0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.541 5.678 0.086 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.627 4.485 -0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.585 5.737 -1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.282 6.439 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.535 6.636 -1.914 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.428 5.349 -2.758 1.00 0.00 H new ATOM 200 N CYS A 12 -6.935 2.332 -3.282 1.00 0.00 N ATOM 201 CA CYS A 12 -5.741 1.551 -3.431 1.00 0.00 C ATOM 202 C CYS A 12 -4.553 2.463 -3.465 1.00 0.00 C ATOM 203 O CYS A 12 -4.571 3.493 -4.142 1.00 0.00 O ATOM 204 CB CYS A 12 -5.786 0.695 -4.688 1.00 0.00 C ATOM 205 SG CYS A 12 -7.113 -0.556 -4.720 1.00 0.00 S ATOM 0 H CYS A 12 -7.220 2.836 -4.122 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.662 0.876 -2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.903 1.350 -5.552 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.827 0.189 -4.800 1.00 0.00 H new ATOM 210 N TYR A 13 -3.556 2.131 -2.711 1.00 0.00 N ATOM 211 CA TYR A 13 -2.356 2.917 -2.647 1.00 0.00 C ATOM 212 C TYR A 13 -1.165 2.026 -2.423 1.00 0.00 C ATOM 213 O TYR A 13 -1.319 0.853 -2.098 1.00 0.00 O ATOM 214 CB TYR A 13 -2.464 3.986 -1.551 1.00 0.00 C ATOM 215 CG TYR A 13 -2.807 3.467 -0.167 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.128 3.308 0.221 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.819 3.168 0.750 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.457 2.871 1.478 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.142 2.722 2.014 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.461 2.579 2.374 1.00 0.00 C ATOM 221 OH TYR A 13 -3.787 2.152 3.644 1.00 0.00 O ATOM 0 H TYR A 13 -3.546 1.302 -2.116 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.223 3.432 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.516 4.522 -1.495 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.223 4.710 -1.847 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.916 3.533 -0.483 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.781 3.285 0.474 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.493 2.758 1.761 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.360 2.485 2.720 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.967 1.987 4.154 1.00 0.00 H new ATOM 231 N ARG A 14 0.005 2.554 -2.621 1.00 0.00 N ATOM 232 CA ARG A 14 1.206 1.797 -2.422 1.00 0.00 C ATOM 233 C ARG A 14 1.858 2.241 -1.128 1.00 0.00 C ATOM 234 O ARG A 14 1.891 3.443 -0.826 1.00 0.00 O ATOM 235 CB ARG A 14 2.204 2.000 -3.580 1.00 0.00 C ATOM 236 CG ARG A 14 1.643 1.791 -4.990 1.00 0.00 C ATOM 237 CD ARG A 14 1.122 0.377 -5.235 1.00 0.00 C ATOM 238 NE ARG A 14 2.172 -0.658 -5.144 1.00 0.00 N ATOM 239 CZ ARG A 14 2.206 -1.792 -5.883 1.00 0.00 C ATOM 240 NH1 ARG A 14 1.317 -1.989 -6.865 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.153 -2.706 -5.662 1.00 0.00 N ATOM 0 H ARG A 14 0.155 3.516 -2.923 1.00 0.00 H new ATOM 0 HA ARG A 14 0.940 0.741 -2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.605 3.012 -3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.040 1.316 -3.437 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.834 2.502 -5.160 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.422 2.014 -5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.339 0.155 -4.509 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.663 0.333 -6.223 1.00 0.00 H new ATOM 0 HE ARG A 14 2.927 -0.507 -4.475 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.608 -1.282 -7.060 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.349 -2.846 -7.417 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.852 -2.551 -4.936 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.178 -3.560 -6.219 1.00 0.00 H new ATOM 255 N LYS A 15 2.323 1.292 -0.362 1.00 0.00 N ATOM 256 CA LYS A 15 3.075 1.571 0.838 1.00 0.00 C ATOM 257 C LYS A 15 4.442 0.983 0.697 1.00 0.00 C ATOM 258 O LYS A 15 4.592 -0.116 0.175 1.00 0.00 O ATOM 259 CB LYS A 15 2.438 0.984 2.096 1.00 0.00 C ATOM 260 CG LYS A 15 1.119 1.587 2.514 1.00 0.00 C ATOM 261 CD LYS A 15 0.643 1.010 3.853 1.00 0.00 C ATOM 262 CE LYS A 15 1.627 1.309 4.984 1.00 0.00 C ATOM 263 NZ LYS A 15 1.152 0.801 6.285 1.00 0.00 N ATOM 0 H LYS A 15 2.192 0.298 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 15 3.101 2.655 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.293 -0.085 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.142 1.094 2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.221 2.669 2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.369 1.396 1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.333 1.427 4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.515 -0.068 3.759 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.593 0.860 4.751 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.784 2.386 5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.851 1.026 7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.243 1.248 6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.027 -0.230 6.230 1.00 0.00 H new ATOM 277 N CYS A 16 5.413 1.685 1.145 1.00 0.00 N ATOM 278 CA CYS A 16 6.766 1.218 1.104 1.00 0.00 C ATOM 279 C CYS A 16 7.229 1.096 2.539 1.00 0.00 C ATOM 280 O CYS A 16 6.882 1.946 3.364 1.00 0.00 O ATOM 281 CB CYS A 16 7.640 2.215 0.330 1.00 0.00 C ATOM 282 SG CYS A 16 6.999 2.645 -1.340 1.00 0.00 S ATOM 0 H CYS A 16 5.301 2.611 1.557 1.00 0.00 H new ATOM 0 HA CYS A 16 6.841 0.257 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.735 3.129 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.642 1.798 0.226 1.00 0.00 H new ATOM 287 N ARG A 17 7.955 0.046 2.865 1.00 0.00 N ATOM 288 CA ARG A 17 8.402 -0.137 4.236 1.00 0.00 C ATOM 289 C ARG A 17 9.588 0.770 4.509 1.00 0.00 C ATOM 290 O ARG A 17 10.724 0.471 4.112 1.00 0.00 O ATOM 291 CB ARG A 17 8.786 -1.588 4.525 1.00 0.00 C ATOM 292 CG ARG A 17 9.035 -1.858 6.003 1.00 0.00 C ATOM 293 CD ARG A 17 9.575 -3.252 6.257 1.00 0.00 C ATOM 294 NE ARG A 17 10.948 -3.419 5.766 1.00 0.00 N ATOM 295 CZ ARG A 17 11.670 -4.552 5.839 1.00 0.00 C ATOM 296 NH1 ARG A 17 11.129 -5.666 6.325 1.00 0.00 N ATOM 297 NH2 ARG A 17 12.929 -4.564 5.406 1.00 0.00 N ATOM 0 H ARG A 17 8.246 -0.684 2.214 1.00 0.00 H new ATOM 0 HA ARG A 17 7.572 0.122 4.893 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.992 -2.245 4.171 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.683 -1.839 3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.741 -1.123 6.389 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.104 -1.727 6.555 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.547 -3.460 7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.928 -3.983 5.773 1.00 0.00 H new ATOM 0 HE ARG A 17 11.392 -2.609 5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.161 -5.665 6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.683 -6.521 6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.344 -3.716 5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.479 -5.421 5.460 1.00 0.00 H new HETATM 311 N NH2 A 18 9.333 1.884 5.133 1.00 0.00 N TER 314 NH2 A 18