USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 156 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 1 LYS N :NH3+ 180:sc= -2.15 (180deg=-2.15) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 145:sc= 0.759 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.616 2.009 5.095 1.00 0.00 N ATOM 2 CA LYS A 1 -4.278 1.360 5.161 1.00 0.00 C ATOM 3 C LYS A 1 -4.306 -0.038 4.549 1.00 0.00 C ATOM 4 O LYS A 1 -3.430 -0.396 3.762 1.00 0.00 O ATOM 5 CB LYS A 1 -3.827 1.297 6.624 1.00 0.00 C ATOM 6 CG LYS A 1 -4.785 0.551 7.541 1.00 0.00 C ATOM 7 CD LYS A 1 -4.417 -0.918 7.655 1.00 0.00 C ATOM 8 CE LYS A 1 -5.647 -1.787 7.869 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.311 -3.069 8.548 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.563 2.957 5.519 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.914 2.090 4.102 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.307 1.434 5.618 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.570 1.952 4.582 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.849 0.817 6.671 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.701 2.313 6.998 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.773 1.008 8.531 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.802 0.644 7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.899 -1.236 6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.724 -1.057 8.484 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.378 -1.241 8.466 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.114 -1.997 6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.176 -3.632 8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.633 -3.602 7.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.888 -2.869 9.477 1.00 0.00 H new ATOM 25 N TRP A 2 -5.318 -0.824 4.913 1.00 0.00 N ATOM 26 CA TRP A 2 -5.466 -2.186 4.396 1.00 0.00 C ATOM 27 C TRP A 2 -4.128 -2.931 4.397 1.00 0.00 C ATOM 28 O TRP A 2 -3.205 -2.562 5.123 1.00 0.00 O ATOM 29 CB TRP A 2 -6.050 -2.155 2.981 1.00 0.00 C ATOM 30 CG TRP A 2 -7.174 -1.177 2.819 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.140 -0.002 2.127 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.494 -1.288 3.361 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.359 0.626 2.204 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.208 -0.145 2.957 1.00 0.00 C ATOM 35 CE3 TRP A 2 -9.143 -2.245 4.149 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -10.537 0.067 3.314 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -10.462 -2.032 4.502 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.148 -0.883 4.083 1.00 0.00 C ATOM 0 H TRP A 2 -6.050 -0.541 5.565 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.151 -2.721 5.054 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.258 -1.906 2.275 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.406 -3.152 2.722 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.280 0.379 1.596 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.595 1.519 1.772 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.623 -3.133 4.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.067 0.952 2.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.973 -2.763 5.111 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.179 -0.746 4.374 1.00 0.00 H new ATOM 49 N CYS A 3 -4.029 -3.976 3.578 1.00 0.00 N ATOM 50 CA CYS A 3 -2.804 -4.763 3.489 1.00 0.00 C ATOM 51 C CYS A 3 -1.621 -3.894 3.071 1.00 0.00 C ATOM 52 O CYS A 3 -0.466 -4.251 3.305 1.00 0.00 O ATOM 53 CB CYS A 3 -2.977 -5.912 2.493 1.00 0.00 C ATOM 54 SG CYS A 3 -1.810 -7.288 2.741 1.00 0.00 S ATOM 0 H CYS A 3 -4.781 -4.296 2.968 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.600 -5.173 4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.995 -6.294 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.856 -5.524 1.482 1.00 0.00 H new ATOM 59 N PHE A 4 -1.913 -2.753 2.457 1.00 0.00 N ATOM 60 CA PHE A 4 -0.869 -1.839 2.011 1.00 0.00 C ATOM 61 C PHE A 4 -1.457 -0.508 1.559 1.00 0.00 C ATOM 62 O PHE A 4 -2.673 -0.360 1.434 1.00 0.00 O ATOM 63 CB PHE A 4 -0.045 -2.464 0.877 1.00 0.00 C ATOM 64 CG PHE A 4 -0.854 -3.009 -0.277 1.00 0.00 C ATOM 65 CD1 PHE A 4 -2.225 -2.802 -0.367 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.228 -3.733 -1.280 1.00 0.00 C ATOM 67 CE1 PHE A 4 -2.948 -3.306 -1.431 1.00 0.00 C ATOM 68 CE2 PHE A 4 -0.948 -4.239 -2.345 1.00 0.00 C ATOM 69 CZ PHE A 4 -2.309 -4.026 -2.420 1.00 0.00 C ATOM 0 H PHE A 4 -2.863 -2.439 2.257 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.211 -1.652 2.860 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.646 -1.713 0.494 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.560 -3.271 1.290 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.732 -2.240 0.404 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.837 -3.904 -1.228 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.013 -3.137 -1.489 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.446 -4.801 -3.118 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.873 -4.422 -3.251 1.00 0.00 H new ATOM 79 N ARG A 5 -0.585 0.459 1.317 1.00 0.00 N ATOM 80 CA ARG A 5 -1.009 1.783 0.879 1.00 0.00 C ATOM 81 C ARG A 5 -0.535 2.049 -0.546 1.00 0.00 C ATOM 82 O ARG A 5 0.228 2.982 -0.792 1.00 0.00 O ATOM 83 CB ARG A 5 -0.465 2.849 1.832 1.00 0.00 C ATOM 84 CG ARG A 5 -0.447 2.407 3.287 1.00 0.00 C ATOM 85 CD ARG A 5 -0.536 3.594 4.233 1.00 0.00 C ATOM 86 NE ARG A 5 0.027 3.291 5.547 1.00 0.00 N ATOM 87 CZ ARG A 5 1.315 3.033 5.761 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.177 3.037 4.751 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.744 2.772 6.989 1.00 0.00 N ATOM 0 H ARG A 5 0.425 0.352 1.417 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.098 1.825 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.548 3.114 1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.071 3.750 1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.281 1.730 3.473 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.468 1.849 3.487 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.008 4.443 3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.579 3.891 4.345 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.605 3.276 6.348 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.853 3.239 3.805 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.163 2.839 4.921 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.087 2.769 7.769 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.731 2.574 7.153 1.00 0.00 H new ATOM 103 N VAL A 6 -0.981 1.210 -1.476 1.00 0.00 N ATOM 104 CA VAL A 6 -0.596 1.337 -2.876 1.00 0.00 C ATOM 105 C VAL A 6 -1.097 2.643 -3.489 1.00 0.00 C ATOM 106 O VAL A 6 -2.009 2.653 -4.315 1.00 0.00 O ATOM 107 CB VAL A 6 -1.109 0.150 -3.707 1.00 0.00 C ATOM 108 CG1 VAL A 6 -0.346 -1.115 -3.337 1.00 0.00 C ATOM 109 CG2 VAL A 6 -2.608 -0.037 -3.512 1.00 0.00 C ATOM 0 H VAL A 6 -1.612 0.432 -1.283 1.00 0.00 H new ATOM 0 HA VAL A 6 0.494 1.342 -2.898 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.936 0.360 -4.763 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.717 -1.950 -3.931 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.716 -0.971 -3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.490 -1.330 -2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.950 -0.882 -4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.817 -0.228 -2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.131 0.866 -3.828 1.00 0.00 H new ATOM 119 N CYS A 7 -0.474 3.737 -3.071 1.00 0.00 N ATOM 120 CA CYS A 7 -0.811 5.073 -3.558 1.00 0.00 C ATOM 121 C CYS A 7 -2.196 5.502 -3.094 1.00 0.00 C ATOM 122 O CYS A 7 -3.031 5.929 -3.891 1.00 0.00 O ATOM 123 CB CYS A 7 -0.695 5.136 -5.081 1.00 0.00 C ATOM 124 SG CYS A 7 1.023 5.025 -5.689 1.00 0.00 S ATOM 0 H CYS A 7 0.280 3.726 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.094 5.775 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.278 4.324 -5.515 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.136 6.069 -5.432 1.00 0.00 H new ATOM 129 N TYR A 8 -2.412 5.401 -1.788 1.00 0.00 N ATOM 130 CA TYR A 8 -3.673 5.790 -1.173 1.00 0.00 C ATOM 131 C TYR A 8 -3.628 5.530 0.331 1.00 0.00 C ATOM 132 O TYR A 8 -2.589 5.132 0.867 1.00 0.00 O ATOM 133 CB TYR A 8 -4.857 5.055 -1.821 1.00 0.00 C ATOM 134 CG TYR A 8 -5.012 3.602 -1.416 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.922 2.841 -1.007 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.258 2.990 -1.455 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.074 1.513 -0.650 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.418 1.666 -1.097 1.00 0.00 C ATOM 139 CZ TYR A 8 -5.322 0.932 -0.695 1.00 0.00 C ATOM 140 OH TYR A 8 -5.476 -0.389 -0.341 1.00 0.00 O ATOM 0 H TYR A 8 -1.719 5.048 -1.128 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.819 6.858 -1.337 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.775 5.586 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.746 5.104 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.942 3.294 -0.967 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.119 3.561 -1.771 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.217 0.934 -0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.396 1.208 -1.132 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.341 -0.510 0.104 1.00 0.00 H new ATOM 150 N ARG A 9 -4.754 5.772 1.001 1.00 0.00 N ATOM 151 CA ARG A 9 -4.856 5.576 2.450 1.00 0.00 C ATOM 152 C ARG A 9 -3.568 5.975 3.163 1.00 0.00 C ATOM 153 O ARG A 9 -3.185 5.366 4.162 1.00 0.00 O ATOM 154 CB ARG A 9 -5.200 4.119 2.769 1.00 0.00 C ATOM 155 CG ARG A 9 -6.347 3.569 1.939 1.00 0.00 C ATOM 156 CD ARG A 9 -7.669 4.219 2.314 1.00 0.00 C ATOM 157 NE ARG A 9 -8.351 3.495 3.383 1.00 0.00 N ATOM 158 CZ ARG A 9 -9.390 3.980 4.061 1.00 0.00 C ATOM 159 NH1 ARG A 9 -9.865 5.187 3.785 1.00 0.00 N ATOM 160 NH2 ARG A 9 -9.955 3.255 5.016 1.00 0.00 N ATOM 0 H ARG A 9 -5.613 6.106 0.563 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.656 6.222 2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.316 3.502 2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.455 4.038 3.826 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.145 3.737 0.881 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.417 2.491 2.083 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.491 5.247 2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.314 4.262 1.436 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.012 2.564 3.625 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.435 5.749 3.050 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.661 5.554 4.307 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.594 2.326 5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.751 3.626 5.535 1.00 0.00 H new ATOM 174 N GLY A 10 -2.906 7.001 2.642 1.00 0.00 N ATOM 175 CA GLY A 10 -1.671 7.464 3.244 1.00 0.00 C ATOM 176 C GLY A 10 -0.650 7.936 2.223 1.00 0.00 C ATOM 177 O GLY A 10 -0.395 9.134 2.104 1.00 0.00 O ATOM 0 H GLY A 10 -3.202 7.520 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.893 8.280 3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.238 6.658 3.836 1.00 0.00 H new ATOM 181 N ILE A 11 -0.059 6.993 1.488 1.00 0.00 N ATOM 182 CA ILE A 11 0.949 7.327 0.477 1.00 0.00 C ATOM 183 C ILE A 11 1.051 6.229 -0.584 1.00 0.00 C ATOM 184 O ILE A 11 0.142 5.412 -0.725 1.00 0.00 O ATOM 185 CB ILE A 11 2.344 7.556 1.116 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.965 6.233 1.582 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.251 8.535 2.279 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.201 5.563 2.703 1.00 0.00 C ATOM 0 H ILE A 11 -0.259 5.996 1.572 1.00 0.00 H new ATOM 0 HA ILE A 11 0.626 8.254 0.003 1.00 0.00 H new ATOM 0 HB ILE A 11 2.992 7.984 0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.022 5.550 0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.987 6.418 1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.241 8.681 2.712 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.867 9.490 1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.578 8.136 3.038 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.700 4.634 2.979 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.166 6.227 3.567 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.186 5.345 2.372 1.00 0.00 H new ATOM 200 N CYS A 12 2.162 6.208 -1.327 1.00 0.00 N ATOM 201 CA CYS A 12 2.363 5.199 -2.359 1.00 0.00 C ATOM 202 C CYS A 12 3.133 4.003 -1.816 1.00 0.00 C ATOM 203 O CYS A 12 4.131 4.157 -1.110 1.00 0.00 O ATOM 204 CB CYS A 12 3.086 5.785 -3.573 1.00 0.00 C ATOM 205 SG CYS A 12 1.973 6.578 -4.783 1.00 0.00 S ATOM 0 H CYS A 12 2.928 6.875 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 12 1.377 4.859 -2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.816 6.518 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.642 4.991 -4.071 1.00 0.00 H new ATOM 210 N TYR A 13 2.655 2.812 -2.150 1.00 0.00 N ATOM 211 CA TYR A 13 3.281 1.576 -1.702 1.00 0.00 C ATOM 212 C TYR A 13 3.318 0.561 -2.836 1.00 0.00 C ATOM 213 O TYR A 13 2.722 0.773 -3.892 1.00 0.00 O ATOM 214 CB TYR A 13 2.515 1.003 -0.510 1.00 0.00 C ATOM 215 CG TYR A 13 3.406 0.507 0.604 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.888 1.379 1.570 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.758 -0.833 0.691 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.702 0.932 2.592 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.570 -1.290 1.711 1.00 0.00 C ATOM 220 CZ TYR A 13 5.040 -0.404 2.659 1.00 0.00 C ATOM 221 OH TYR A 13 5.849 -0.855 3.676 1.00 0.00 O ATOM 0 H TYR A 13 1.830 2.676 -2.734 1.00 0.00 H new ATOM 0 HA TYR A 13 4.304 1.793 -1.394 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.848 1.770 -0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.887 0.181 -0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.622 2.425 1.522 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.392 -1.528 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.072 1.624 3.334 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.836 -2.335 1.766 1.00 0.00 H new ATOM 0 HH TYR A 13 5.990 -1.820 3.579 1.00 0.00 H new ATOM 231 N ARG A 14 4.024 -0.540 -2.617 1.00 0.00 N ATOM 232 CA ARG A 14 4.136 -1.582 -3.627 1.00 0.00 C ATOM 233 C ARG A 14 4.456 -2.929 -2.988 1.00 0.00 C ATOM 234 O ARG A 14 5.357 -3.643 -3.431 1.00 0.00 O ATOM 235 CB ARG A 14 5.212 -1.207 -4.650 1.00 0.00 C ATOM 236 CG ARG A 14 5.028 0.182 -5.247 1.00 0.00 C ATOM 237 CD ARG A 14 6.014 0.438 -6.376 1.00 0.00 C ATOM 238 NE ARG A 14 6.642 1.752 -6.266 1.00 0.00 N ATOM 239 CZ ARG A 14 7.244 2.373 -7.278 1.00 0.00 C ATOM 240 NH1 ARG A 14 7.301 1.805 -8.475 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.790 3.568 -7.091 1.00 0.00 N ATOM 0 H ARG A 14 4.527 -0.734 -1.751 1.00 0.00 H new ATOM 0 HA ARG A 14 3.177 -1.671 -4.138 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.190 -1.261 -4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.209 -1.942 -5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.010 0.286 -5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.160 0.934 -4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.784 -0.334 -6.367 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.497 0.362 -7.333 1.00 0.00 H new ATOM 0 HE ARG A 14 6.618 2.221 -5.361 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.882 0.887 -8.624 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.764 2.286 -9.246 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.748 4.010 -6.173 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.252 4.045 -7.866 1.00 0.00 H new ATOM 255 N ARG A 15 3.707 -3.272 -1.942 1.00 0.00 N ATOM 256 CA ARG A 15 3.905 -4.535 -1.235 1.00 0.00 C ATOM 257 C ARG A 15 2.914 -4.674 -0.080 1.00 0.00 C ATOM 258 O ARG A 15 2.738 -3.749 0.713 1.00 0.00 O ATOM 259 CB ARG A 15 5.339 -4.632 -0.707 1.00 0.00 C ATOM 260 CG ARG A 15 6.256 -5.463 -1.589 1.00 0.00 C ATOM 261 CD ARG A 15 7.204 -6.317 -0.761 1.00 0.00 C ATOM 262 NE ARG A 15 8.394 -6.702 -1.514 1.00 0.00 N ATOM 263 CZ ARG A 15 8.389 -7.585 -2.510 1.00 0.00 C ATOM 264 NH1 ARG A 15 7.257 -8.175 -2.875 1.00 0.00 N ATOM 265 NH2 ARG A 15 9.517 -7.878 -3.143 1.00 0.00 N ATOM 0 H ARG A 15 2.957 -2.692 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 15 3.731 -5.347 -1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.751 -3.627 -0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.321 -5.064 0.293 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.657 -6.105 -2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.832 -4.804 -2.239 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.502 -5.766 0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.683 -7.213 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 15 9.282 -6.269 -1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.387 -7.952 -2.392 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.257 -8.851 -3.639 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.389 -7.427 -2.867 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.513 -8.555 -3.906 1.00 0.00 H new ATOM 279 N CYS A 16 2.270 -5.833 0.007 1.00 0.00 N ATOM 280 CA CYS A 16 1.298 -6.094 1.065 1.00 0.00 C ATOM 281 C CYS A 16 1.645 -7.380 1.812 1.00 0.00 C ATOM 282 O CYS A 16 2.296 -8.271 1.264 1.00 0.00 O ATOM 283 CB CYS A 16 -0.122 -6.159 0.472 1.00 0.00 C ATOM 284 SG CYS A 16 -1.083 -7.660 0.881 1.00 0.00 S ATOM 0 H CYS A 16 2.403 -6.608 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 16 1.332 -5.276 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.680 -5.288 0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.047 -6.082 -0.613 1.00 0.00 H new ATOM 289 N ARG A 17 1.208 -7.469 3.064 1.00 0.00 N ATOM 290 CA ARG A 17 1.473 -8.644 3.888 1.00 0.00 C ATOM 291 C ARG A 17 0.979 -9.914 3.201 1.00 0.00 C ATOM 292 O ARG A 17 1.660 -10.954 3.322 1.00 0.00 O ATOM 293 CB ARG A 17 0.798 -8.498 5.253 1.00 0.00 C ATOM 294 CG ARG A 17 1.047 -9.673 6.185 1.00 0.00 C ATOM 295 CD ARG A 17 -0.200 -10.037 6.976 1.00 0.00 C ATOM 296 NE ARG A 17 -0.572 -11.439 6.796 1.00 0.00 N ATOM 297 CZ ARG A 17 0.028 -12.451 7.416 1.00 0.00 C ATOM 298 NH1 ARG A 17 1.027 -12.223 8.261 1.00 0.00 N ATOM 299 NH2 ARG A 17 -0.372 -13.696 7.195 1.00 0.00 N ATOM 300 OXT ARG A 17 -0.084 -9.858 2.546 1.00 0.00 O ATOM 0 H ARG A 17 0.668 -6.741 3.531 1.00 0.00 H new ATOM 0 HA ARG A 17 2.551 -8.722 4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.155 -7.585 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.276 -8.382 5.107 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.374 -10.535 5.604 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.856 -9.427 6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.028 -9.840 8.034 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.027 -9.399 6.663 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.337 -11.654 6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.338 -11.268 8.437 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.483 -13.003 8.734 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.140 -13.878 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.089 -14.472 7.671 1.00 0.00 H new TER 314 ARG A 17