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+ -119:sc= 0.148 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 167:sc=-0.00427 (180deg=-0.153) 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 12.496 -0.231 -3.690 1.00 0.00 N ATOM 2 CA LYS A 1 12.072 -0.669 -2.365 1.00 0.00 C ATOM 3 C LYS A 1 10.789 -1.439 -2.491 1.00 0.00 C ATOM 4 O LYS A 1 10.064 -1.279 -3.485 1.00 0.00 O ATOM 5 CB LYS A 1 11.859 0.521 -1.412 1.00 0.00 C ATOM 6 CG LYS A 1 13.105 1.349 -1.112 1.00 0.00 C ATOM 7 CD LYS A 1 14.215 0.487 -0.525 1.00 0.00 C ATOM 8 CE LYS A 1 15.404 1.321 -0.061 1.00 0.00 C ATOM 9 NZ LYS A 1 15.070 2.192 1.088 1.00 0.00 N ATOM 0 H1 LYS A 1 13.424 -0.644 -3.912 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.800 -0.542 -4.398 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.566 0.806 -3.707 1.00 0.00 H new ATOM 0 HA LYS A 1 12.859 -1.297 -1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.102 1.177 -1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.458 0.144 -0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.457 1.825 -2.027 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.854 2.147 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.823 -0.084 0.316 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.548 -0.233 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 1 16.223 0.658 0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.758 1.936 -0.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.946 2.568 1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.474 2.980 0.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.556 1.640 1.804 1.00 0.00 H new ATOM 25 N TRP A 2 10.507 -2.260 -1.511 1.00 0.00 N ATOM 26 CA TRP A 2 9.310 -3.050 -1.490 1.00 0.00 C ATOM 27 C TRP A 2 8.117 -2.181 -1.182 1.00 0.00 C ATOM 28 O TRP A 2 8.011 -1.586 -0.093 1.00 0.00 O ATOM 29 CB TRP A 2 9.425 -4.197 -0.482 1.00 0.00 C ATOM 30 CG TRP A 2 8.181 -5.029 -0.373 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.254 -4.968 0.618 1.00 0.00 C ATOM 32 CD2 TRP A 2 7.719 -6.028 -1.290 1.00 0.00 C ATOM 33 NE1 TRP A 2 6.250 -5.874 0.384 1.00 0.00 N ATOM 34 CE2 TRP A 2 6.511 -6.534 -0.780 1.00 0.00 C ATOM 35 CE3 TRP A 2 8.211 -6.544 -2.490 1.00 0.00 C ATOM 36 CZ2 TRP A 2 5.789 -7.530 -1.425 1.00 0.00 C ATOM 37 CZ3 TRP A 2 7.490 -7.533 -3.131 1.00 0.00 C ATOM 38 CH2 TRP A 2 6.292 -8.016 -2.598 1.00 0.00 C ATOM 0 H TRP A 2 11.110 -2.397 -0.700 1.00 0.00 H new ATOM 0 HA TRP A 2 9.172 -3.490 -2.478 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.258 -4.839 -0.769 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.663 -3.785 0.499 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.300 -4.303 1.467 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.440 -6.029 0.984 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.137 -6.178 -2.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.864 -7.906 -1.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.859 -7.940 -4.061 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.753 -8.790 -3.125 1.00 0.00 H new ATOM 49 N CYS A 3 7.261 -2.071 -2.148 1.00 0.00 N ATOM 50 CA CYS A 3 6.055 -1.328 -2.009 1.00 0.00 C ATOM 51 C CYS A 3 4.926 -2.183 -2.527 1.00 0.00 C ATOM 52 O CYS A 3 4.986 -2.701 -3.656 1.00 0.00 O ATOM 53 CB CYS A 3 6.146 -0.026 -2.804 1.00 0.00 C ATOM 54 SG CYS A 3 7.584 1.025 -2.371 1.00 0.00 S ATOM 0 H CYS A 3 7.384 -2.501 -3.065 1.00 0.00 H new ATOM 0 HA CYS A 3 5.883 -1.070 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.193 -0.265 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.232 0.547 -2.646 1.00 0.00 H new ATOM 59 N PHE A 4 3.916 -2.325 -1.747 1.00 0.00 N ATOM 60 CA PHE A 4 2.819 -3.175 -2.092 1.00 0.00 C ATOM 61 C PHE A 4 1.555 -2.391 -2.269 1.00 0.00 C ATOM 62 O PHE A 4 1.367 -1.337 -1.644 1.00 0.00 O ATOM 63 CB PHE A 4 2.645 -4.310 -1.066 1.00 0.00 C ATOM 64 CG PHE A 4 2.675 -3.885 0.395 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.510 -3.691 1.104 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.885 -3.698 1.054 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.541 -3.318 2.436 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.922 -3.322 2.379 1.00 0.00 C ATOM 69 CZ PHE A 4 2.749 -3.131 3.072 1.00 0.00 C ATOM 0 H PHE A 4 3.820 -1.856 -0.846 1.00 0.00 H new ATOM 0 HA PHE A 4 3.050 -3.638 -3.052 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.696 -4.810 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.432 -5.046 -1.228 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.558 -3.832 0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.811 -3.850 0.519 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.618 -3.173 2.978 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.871 -3.177 2.873 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.775 -2.836 4.111 1.00 0.00 H new ATOM 79 N ARG A 5 0.704 -2.879 -3.134 1.00 0.00 N ATOM 80 CA ARG A 5 -0.551 -2.240 -3.394 1.00 0.00 C ATOM 81 C ARG A 5 -1.528 -2.589 -2.296 1.00 0.00 C ATOM 82 O ARG A 5 -1.849 -3.763 -2.077 1.00 0.00 O ATOM 83 CB ARG A 5 -1.126 -2.656 -4.761 1.00 0.00 C ATOM 84 CG ARG A 5 -2.490 -2.033 -5.074 1.00 0.00 C ATOM 85 CD ARG A 5 -3.112 -2.606 -6.346 1.00 0.00 C ATOM 86 NE ARG A 5 -2.340 -2.307 -7.557 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.571 -2.849 -8.763 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.538 -3.758 -8.921 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.844 -2.474 -9.812 1.00 0.00 N ATOM 0 H ARG A 5 0.865 -3.729 -3.675 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.388 -1.163 -3.418 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.420 -2.374 -5.542 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.218 -3.742 -4.791 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.165 -2.201 -4.235 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.378 -0.954 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.205 -3.687 -6.241 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.121 -2.209 -6.459 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.573 -1.640 -7.477 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.105 -4.043 -8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.709 -4.166 -9.840 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.110 -1.774 -9.700 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.020 -2.886 -10.728 1.00 0.00 H new ATOM 103 N VAL A 6 -1.967 -1.598 -1.594 1.00 0.00 N ATOM 104 CA VAL A 6 -2.942 -1.773 -0.564 1.00 0.00 C ATOM 105 C VAL A 6 -4.226 -1.185 -1.053 1.00 0.00 C ATOM 106 O VAL A 6 -4.263 -0.022 -1.437 1.00 0.00 O ATOM 107 CB VAL A 6 -2.548 -1.055 0.756 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.585 -1.307 1.850 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.184 -1.490 1.222 1.00 0.00 C ATOM 0 H VAL A 6 -1.658 -0.634 -1.718 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.026 -2.838 -0.348 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.517 0.015 0.551 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.284 -0.793 2.763 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.555 -0.931 1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.657 -2.377 2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.933 -0.972 2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.185 -2.566 1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.444 -1.248 0.459 1.00 0.00 H new ATOM 119 N CYS A 7 -5.241 -1.972 -1.097 1.00 0.00 N ATOM 120 CA CYS A 7 -6.532 -1.482 -1.429 1.00 0.00 C ATOM 121 C CYS A 7 -7.355 -1.517 -0.198 1.00 0.00 C ATOM 122 O CYS A 7 -7.677 -2.584 0.331 1.00 0.00 O ATOM 123 CB CYS A 7 -7.169 -2.275 -2.564 1.00 0.00 C ATOM 124 SG CYS A 7 -6.356 -2.023 -4.174 1.00 0.00 S ATOM 0 H CYS A 7 -5.201 -2.973 -0.904 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.458 -0.459 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.142 -3.336 -2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.219 -1.994 -2.648 1.00 0.00 H new ATOM 129 N TYR A 8 -7.628 -0.361 0.303 1.00 0.00 N ATOM 130 CA TYR A 8 -8.328 -0.216 1.519 1.00 0.00 C ATOM 131 C TYR A 8 -9.659 0.429 1.233 1.00 0.00 C ATOM 132 O TYR A 8 -9.728 1.637 1.024 1.00 0.00 O ATOM 133 CB TYR A 8 -7.496 0.652 2.468 1.00 0.00 C ATOM 134 CG TYR A 8 -7.925 0.611 3.910 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.318 -0.266 4.785 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.918 1.445 4.404 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.675 -0.320 6.101 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.286 1.396 5.730 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.656 0.508 6.573 1.00 0.00 C ATOM 140 OH TYR A 8 -9.010 0.450 7.887 1.00 0.00 O ATOM 0 H TYR A 8 -7.363 0.522 -0.134 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.497 -1.185 1.989 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.455 0.336 2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.537 1.685 2.122 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.543 -0.924 4.420 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.408 2.141 3.740 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.185 -1.014 6.767 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.061 2.048 6.105 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.720 1.102 8.064 1.00 0.00 H new ATOM 150 N ARG A 9 -10.685 -0.395 1.129 1.00 0.00 N ATOM 151 CA ARG A 9 -12.069 0.042 0.907 1.00 0.00 C ATOM 152 C ARG A 9 -12.194 0.818 -0.410 1.00 0.00 C ATOM 153 O ARG A 9 -13.009 1.725 -0.542 1.00 0.00 O ATOM 154 CB ARG A 9 -12.567 0.876 2.103 1.00 0.00 C ATOM 155 CG ARG A 9 -12.472 0.139 3.435 1.00 0.00 C ATOM 156 CD ARG A 9 -13.022 0.963 4.582 1.00 0.00 C ATOM 157 NE ARG A 9 -14.458 1.224 4.439 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.188 1.974 5.272 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.618 2.564 6.316 1.00 0.00 N ATOM 160 NH2 ARG A 9 -16.492 2.140 5.048 1.00 0.00 N ATOM 0 H ARG A 9 -10.588 -1.408 1.196 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.703 -0.841 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.985 1.796 2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.603 1.165 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.020 -0.801 3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.431 -0.113 3.636 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.841 0.441 5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.486 1.911 4.636 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.937 0.801 3.644 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.619 2.446 6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.179 3.135 6.948 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.932 1.695 4.242 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.050 2.712 5.682 1.00 0.00 H new ATOM 174 N GLY A 10 -11.416 0.406 -1.389 1.00 0.00 N ATOM 175 CA GLY A 10 -11.419 1.048 -2.681 1.00 0.00 C ATOM 176 C GLY A 10 -10.253 1.989 -2.864 1.00 0.00 C ATOM 177 O GLY A 10 -9.879 2.311 -3.994 1.00 0.00 O ATOM 0 H GLY A 10 -10.769 -0.378 -1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.393 0.287 -3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.350 1.601 -2.806 1.00 0.00 H new ATOM 181 N ILE A 11 -9.664 2.415 -1.768 1.00 0.00 N ATOM 182 CA ILE A 11 -8.528 3.309 -1.815 1.00 0.00 C ATOM 183 C ILE A 11 -7.275 2.475 -2.054 1.00 0.00 C ATOM 184 O ILE A 11 -6.774 1.829 -1.132 1.00 0.00 O ATOM 185 CB ILE A 11 -8.360 4.112 -0.483 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.672 4.820 -0.074 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.217 5.124 -0.593 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.202 5.815 -1.084 1.00 0.00 C ATOM 0 H ILE A 11 -9.956 2.154 -0.826 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.687 4.029 -2.618 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.112 3.394 0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.436 4.063 0.104 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.509 5.337 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.122 5.669 0.346 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.285 4.599 -0.804 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.429 5.826 -1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.124 6.259 -0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.462 6.598 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.403 5.305 -2.026 1.00 0.00 H new ATOM 200 N CYS A 12 -6.821 2.436 -3.273 1.00 0.00 N ATOM 201 CA CYS A 12 -5.649 1.661 -3.621 1.00 0.00 C ATOM 202 C CYS A 12 -4.421 2.544 -3.714 1.00 0.00 C ATOM 203 O CYS A 12 -4.406 3.542 -4.449 1.00 0.00 O ATOM 204 CB CYS A 12 -5.865 0.895 -4.923 1.00 0.00 C ATOM 205 SG CYS A 12 -7.231 -0.320 -4.866 1.00 0.00 S ATOM 0 H CYS A 12 -7.245 2.935 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.483 0.934 -2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.063 1.609 -5.722 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.943 0.375 -5.182 1.00 0.00 H new ATOM 210 N TYR A 13 -3.410 2.200 -2.954 1.00 0.00 N ATOM 211 CA TYR A 13 -2.174 2.947 -2.925 1.00 0.00 C ATOM 212 C TYR A 13 -0.999 2.007 -2.790 1.00 0.00 C ATOM 213 O TYR A 13 -1.182 0.819 -2.548 1.00 0.00 O ATOM 214 CB TYR A 13 -2.184 3.973 -1.774 1.00 0.00 C ATOM 215 CG TYR A 13 -2.411 3.397 -0.377 1.00 0.00 C ATOM 216 CD1 TYR A 13 -3.698 3.195 0.111 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.345 3.090 0.461 1.00 0.00 C ATOM 218 CE1 TYR A 13 -3.913 2.710 1.381 1.00 0.00 C ATOM 219 CE2 TYR A 13 -1.556 2.597 1.726 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.838 2.413 2.183 1.00 0.00 C ATOM 221 OH TYR A 13 -3.041 1.942 3.449 1.00 0.00 O ATOM 0 H TYR A 13 -3.421 1.390 -2.334 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.077 3.492 -3.864 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.233 4.505 -1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.962 4.709 -1.975 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.545 3.423 -0.519 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.334 3.242 0.112 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.920 2.564 1.744 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.716 2.355 2.360 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.176 1.781 3.881 1.00 0.00 H new ATOM 231 N ARG A 14 0.192 2.523 -2.969 1.00 0.00 N ATOM 232 CA ARG A 14 1.397 1.735 -2.826 1.00 0.00 C ATOM 233 C ARG A 14 2.041 2.077 -1.519 1.00 0.00 C ATOM 234 O ARG A 14 2.519 3.201 -1.315 1.00 0.00 O ATOM 235 CB ARG A 14 2.403 1.957 -3.978 1.00 0.00 C ATOM 236 CG ARG A 14 2.031 1.359 -5.342 1.00 0.00 C ATOM 237 CD ARG A 14 0.722 1.900 -5.904 1.00 0.00 C ATOM 238 NE ARG A 14 0.672 3.372 -5.923 1.00 0.00 N ATOM 239 CZ ARG A 14 -0.408 4.098 -6.254 1.00 0.00 C ATOM 240 NH1 ARG A 14 -1.513 3.507 -6.703 1.00 0.00 N ATOM 241 NH2 ARG A 14 -0.375 5.412 -6.131 1.00 0.00 N ATOM 0 H ARG A 14 0.356 3.499 -3.217 1.00 0.00 H new ATOM 0 HA ARG A 14 1.112 0.683 -2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.545 3.030 -4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.364 1.542 -3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.834 1.563 -6.051 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.957 0.276 -5.247 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.584 1.524 -6.918 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.108 1.521 -5.308 1.00 0.00 H new ATOM 0 HE ARG A 14 1.520 3.877 -5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.546 2.492 -6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.327 4.069 -6.951 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.468 5.871 -5.786 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.193 5.968 -6.381 1.00 0.00 H new ATOM 255 N LYS A 15 2.030 1.147 -0.636 1.00 0.00 N ATOM 256 CA LYS A 15 2.570 1.339 0.662 1.00 0.00 C ATOM 257 C LYS A 15 3.965 0.772 0.699 1.00 0.00 C ATOM 258 O LYS A 15 4.173 -0.408 0.411 1.00 0.00 O ATOM 259 CB LYS A 15 1.675 0.663 1.691 1.00 0.00 C ATOM 260 CG LYS A 15 2.099 0.856 3.130 1.00 0.00 C ATOM 261 CD LYS A 15 1.104 0.208 4.071 1.00 0.00 C ATOM 262 CE LYS A 15 1.567 0.304 5.509 1.00 0.00 C ATOM 263 NZ LYS A 15 0.615 -0.334 6.445 1.00 0.00 N ATOM 0 H LYS A 15 1.641 0.218 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 15 2.617 2.402 0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.660 1.042 1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.643 -0.405 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.088 0.424 3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.178 1.920 3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.133 0.691 3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.970 -0.839 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.544 -0.170 5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.693 1.352 5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.972 -0.245 7.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.311 0.134 6.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.514 -1.341 6.205 1.00 0.00 H new ATOM 277 N CYS A 16 4.907 1.609 0.980 1.00 0.00 N ATOM 278 CA CYS A 16 6.275 1.196 1.098 1.00 0.00 C ATOM 279 C CYS A 16 6.593 1.129 2.566 1.00 0.00 C ATOM 280 O CYS A 16 6.030 1.904 3.354 1.00 0.00 O ATOM 281 CB CYS A 16 7.195 2.207 0.413 1.00 0.00 C ATOM 282 SG CYS A 16 6.770 2.562 -1.337 1.00 0.00 S ATOM 0 H CYS A 16 4.754 2.605 1.136 1.00 0.00 H new ATOM 0 HA CYS A 16 6.426 0.228 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.171 3.140 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.219 1.835 0.456 1.00 0.00 H new ATOM 287 N ARG A 17 7.436 0.211 2.964 1.00 0.00 N ATOM 288 CA ARG A 17 7.797 0.109 4.362 1.00 0.00 C ATOM 289 C ARG A 17 8.853 1.153 4.689 1.00 0.00 C ATOM 290 O ARG A 17 10.057 0.911 4.533 1.00 0.00 O ATOM 291 CB ARG A 17 8.315 -1.285 4.717 1.00 0.00 C ATOM 292 CG ARG A 17 7.357 -2.426 4.412 1.00 0.00 C ATOM 293 CD ARG A 17 7.931 -3.749 4.895 1.00 0.00 C ATOM 294 NE ARG A 17 9.255 -4.021 4.311 1.00 0.00 N ATOM 295 CZ ARG A 17 10.115 -4.961 4.731 1.00 0.00 C ATOM 296 NH1 ARG A 17 9.793 -5.754 5.752 1.00 0.00 N ATOM 297 NH2 ARG A 17 11.303 -5.087 4.138 1.00 0.00 N ATOM 0 H ARG A 17 7.883 -0.471 2.351 1.00 0.00 H new ATOM 0 HA ARG A 17 6.900 0.286 4.955 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.246 -1.458 4.177 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.555 -1.307 5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.397 -2.242 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.170 -2.474 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.010 -3.735 5.982 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.247 -4.557 4.636 1.00 0.00 H new ATOM 0 HE ARG A 17 9.543 -3.446 3.520 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.891 -5.647 6.216 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.448 -6.468 6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.556 -4.469 3.367 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.958 -5.801 4.456 1.00 0.00 H new HETATM 311 N NH2 A 18 8.413 2.317 5.104 1.00 0.00 N TER 314 NH2 A 18