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= 0 (180deg=0) 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 ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.106 -1.562 5.713 1.00 0.00 N ATOM 2 CA LYS A 1 -6.353 -0.592 4.614 1.00 0.00 C ATOM 3 C LYS A 1 -6.468 -1.303 3.268 1.00 0.00 C ATOM 4 O LYS A 1 -6.619 -2.523 3.212 1.00 0.00 O ATOM 5 CB LYS A 1 -5.201 0.418 4.587 1.00 0.00 C ATOM 6 CG LYS A 1 -5.610 1.823 5.003 1.00 0.00 C ATOM 7 CD LYS A 1 -6.753 2.352 4.149 1.00 0.00 C ATOM 8 CE LYS A 1 -7.769 3.111 4.987 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.133 3.056 4.393 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.032 -1.052 6.616 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.893 -2.240 5.761 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.219 -2.074 5.531 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.297 -0.078 4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.408 0.069 5.248 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.784 0.453 3.581 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.910 1.820 6.051 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.753 2.491 4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.356 3.008 3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.245 1.522 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.794 2.693 5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.456 4.151 5.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.795 3.586 4.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.115 3.478 3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.443 2.065 4.326 1.00 0.00 H new ATOM 25 N TRP A 2 -6.395 -0.532 2.186 1.00 0.00 N ATOM 26 CA TRP A 2 -6.491 -1.089 0.840 1.00 0.00 C ATOM 27 C TRP A 2 -5.444 -2.174 0.619 1.00 0.00 C ATOM 28 O TRP A 2 -4.760 -2.595 1.552 1.00 0.00 O ATOM 29 CB TRP A 2 -6.312 0.015 -0.206 1.00 0.00 C ATOM 30 CG TRP A 2 -7.584 0.385 -0.901 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.557 1.207 -0.425 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.021 -0.053 -2.192 1.00 0.00 C ATOM 33 NE1 TRP A 2 -9.577 1.314 -1.339 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.270 0.549 -2.434 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.476 -0.891 -3.168 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -9.984 0.335 -3.611 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.185 -1.101 -4.336 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.427 -0.490 -4.549 1.00 0.00 C ATOM 0 H TRP A 2 -6.270 0.480 2.215 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.481 -1.533 0.733 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.900 0.901 0.278 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -5.583 -0.312 -0.948 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.532 1.704 0.533 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.423 1.871 -1.222 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.519 -1.366 -3.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.943 0.804 -3.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.774 -1.747 -5.097 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.956 -0.674 -5.473 1.00 0.00 H new ATOM 49 N CYS A 3 -5.320 -2.611 -0.630 1.00 0.00 N ATOM 50 CA CYS A 3 -4.348 -3.639 -0.993 1.00 0.00 C ATOM 51 C CYS A 3 -2.957 -3.243 -0.503 1.00 0.00 C ATOM 52 O CYS A 3 -2.733 -2.089 -0.136 1.00 0.00 O ATOM 53 CB CYS A 3 -4.339 -3.834 -2.515 1.00 0.00 C ATOM 54 SG CYS A 3 -3.360 -5.261 -3.090 1.00 0.00 S ATOM 0 H CYS A 3 -5.881 -2.269 -1.410 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.630 -4.579 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.366 -3.952 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.948 -2.930 -2.982 1.00 0.00 H new ATOM 59 N PHE A 4 -2.022 -4.197 -0.495 1.00 0.00 N ATOM 60 CA PHE A 4 -0.655 -3.929 -0.044 1.00 0.00 C ATOM 61 C PHE A 4 -0.161 -2.580 -0.557 1.00 0.00 C ATOM 62 O PHE A 4 0.622 -1.898 0.103 1.00 0.00 O ATOM 63 CB PHE A 4 0.290 -5.044 -0.507 1.00 0.00 C ATOM 64 CG PHE A 4 1.542 -5.188 0.324 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.834 -4.299 1.350 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.431 -6.220 0.069 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.985 -4.440 2.103 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.583 -6.364 0.819 1.00 0.00 C ATOM 69 CZ PHE A 4 3.859 -5.475 1.837 1.00 0.00 C ATOM 0 H PHE A 4 -2.186 -5.158 -0.795 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.663 -3.899 1.046 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.251 -5.990 -0.494 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.576 -4.855 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.154 -3.488 1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.221 -6.921 -0.726 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.200 -3.741 2.898 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.267 -7.173 0.608 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.758 -5.589 2.425 1.00 0.00 H new ATOM 79 N ARG A 5 -0.645 -2.196 -1.731 1.00 0.00 N ATOM 80 CA ARG A 5 -0.278 -0.919 -2.329 1.00 0.00 C ATOM 81 C ARG A 5 -0.936 0.223 -1.566 1.00 0.00 C ATOM 82 O ARG A 5 -2.071 0.605 -1.849 1.00 0.00 O ATOM 83 CB ARG A 5 -0.691 -0.875 -3.802 1.00 0.00 C ATOM 84 CG ARG A 5 -2.166 -1.165 -4.030 1.00 0.00 C ATOM 85 CD ARG A 5 -2.903 0.059 -4.552 1.00 0.00 C ATOM 86 NE ARG A 5 -2.682 0.262 -5.982 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.323 -0.412 -6.935 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.226 -1.330 -6.615 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.059 -0.168 -8.211 1.00 0.00 N ATOM 0 H ARG A 5 -1.294 -2.752 -2.289 1.00 0.00 H new ATOM 0 HA ARG A 5 0.805 -0.808 -2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.456 0.109 -4.207 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.097 -1.599 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.271 -1.984 -4.741 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.621 -1.494 -3.096 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.971 -0.052 -4.362 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.572 0.942 -4.005 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.996 0.961 -6.267 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.432 -1.523 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.714 -1.843 -7.349 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.365 0.536 -8.463 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.550 -0.684 -8.941 1.00 0.00 H new ATOM 103 N VAL A 6 -0.216 0.750 -0.582 1.00 0.00 N ATOM 104 CA VAL A 6 -0.720 1.837 0.250 1.00 0.00 C ATOM 105 C VAL A 6 -1.234 3.023 -0.573 1.00 0.00 C ATOM 106 O VAL A 6 -1.949 3.872 -0.043 1.00 0.00 O ATOM 107 CB VAL A 6 0.358 2.327 1.237 1.00 0.00 C ATOM 108 CG1 VAL A 6 0.950 1.154 1.999 1.00 0.00 C ATOM 109 CG2 VAL A 6 1.448 3.098 0.506 1.00 0.00 C ATOM 0 H VAL A 6 0.725 0.440 -0.340 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.563 1.425 0.805 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.112 3.002 1.952 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.710 1.516 2.692 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.162 0.648 2.557 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.404 0.455 1.296 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.198 3.434 1.222 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.918 2.450 -0.234 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.010 3.962 0.007 1.00 0.00 H new ATOM 119 N CYS A 7 -0.869 3.081 -1.860 1.00 0.00 N ATOM 120 CA CYS A 7 -1.303 4.172 -2.745 1.00 0.00 C ATOM 121 C CYS A 7 -2.661 4.714 -2.323 1.00 0.00 C ATOM 122 O CYS A 7 -3.688 4.064 -2.528 1.00 0.00 O ATOM 123 CB CYS A 7 -1.356 3.692 -4.197 1.00 0.00 C ATOM 124 SG CYS A 7 0.206 3.915 -5.111 1.00 0.00 S ATOM 0 H CYS A 7 -0.275 2.386 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.574 4.979 -2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.625 2.636 -4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.149 4.229 -4.717 1.00 0.00 H new ATOM 129 N TYR A 8 -2.639 5.900 -1.706 1.00 0.00 N ATOM 130 CA TYR A 8 -3.844 6.570 -1.203 1.00 0.00 C ATOM 131 C TYR A 8 -3.863 6.509 0.324 1.00 0.00 C ATOM 132 O TYR A 8 -2.966 5.921 0.943 1.00 0.00 O ATOM 133 CB TYR A 8 -5.122 5.935 -1.777 1.00 0.00 C ATOM 134 CG TYR A 8 -6.382 6.739 -1.538 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.587 7.955 -2.177 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.364 6.278 -0.670 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.737 8.691 -1.956 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.516 7.008 -0.445 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.698 8.212 -1.090 1.00 0.00 C ATOM 140 OH TYR A 8 -9.844 8.942 -0.868 1.00 0.00 O ATOM 0 H TYR A 8 -1.781 6.425 -1.540 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.819 7.610 -1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.993 5.795 -2.850 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.249 4.945 -1.340 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.837 8.332 -2.857 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.225 5.335 -0.163 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.882 9.636 -2.459 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.270 6.636 0.233 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.418 8.465 -0.233 1.00 0.00 H new ATOM 150 N ARG A 9 -4.885 7.125 0.922 1.00 0.00 N ATOM 151 CA ARG A 9 -5.054 7.153 2.374 1.00 0.00 C ATOM 152 C ARG A 9 -3.716 7.200 3.110 1.00 0.00 C ATOM 153 O ARG A 9 -3.552 6.574 4.158 1.00 0.00 O ATOM 154 CB ARG A 9 -5.869 5.937 2.829 1.00 0.00 C ATOM 155 CG ARG A 9 -7.306 6.271 3.195 1.00 0.00 C ATOM 156 CD ARG A 9 -7.379 7.327 4.287 1.00 0.00 C ATOM 157 NE ARG A 9 -7.698 6.746 5.591 1.00 0.00 N ATOM 158 CZ ARG A 9 -6.790 6.245 6.425 1.00 0.00 C ATOM 159 NH1 ARG A 9 -5.501 6.257 6.105 1.00 0.00 N ATOM 160 NH2 ARG A 9 -7.172 5.732 7.587 1.00 0.00 N ATOM 0 H ARG A 9 -5.618 7.618 0.412 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.592 8.067 2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.869 5.192 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.379 5.483 3.691 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.834 6.626 2.310 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.816 5.367 3.529 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.426 7.852 4.348 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.135 8.067 4.025 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.676 6.723 5.879 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.200 6.652 5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.812 5.871 6.750 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.160 5.722 7.840 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.478 5.347 8.228 1.00 0.00 H new ATOM 174 N GLY A 10 -2.768 7.950 2.564 1.00 0.00 N ATOM 175 CA GLY A 10 -1.470 8.060 3.199 1.00 0.00 C ATOM 176 C GLY A 10 -0.336 8.292 2.218 1.00 0.00 C ATOM 177 O GLY A 10 0.213 9.393 2.152 1.00 0.00 O ATOM 0 H GLY A 10 -2.873 8.480 1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.493 8.880 3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.272 7.149 3.763 1.00 0.00 H new ATOM 181 N ILE A 11 0.022 7.256 1.462 1.00 0.00 N ATOM 182 CA ILE A 11 1.113 7.361 0.488 1.00 0.00 C ATOM 183 C ILE A 11 1.003 6.277 -0.583 1.00 0.00 C ATOM 184 O ILE A 11 -0.028 5.615 -0.695 1.00 0.00 O ATOM 185 CB ILE A 11 2.504 7.263 1.169 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.735 5.851 1.724 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.640 8.303 2.271 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.971 5.729 2.592 1.00 0.00 C ATOM 0 H ILE A 11 -0.422 6.339 1.502 1.00 0.00 H new ATOM 0 HA ILE A 11 1.020 8.341 0.021 1.00 0.00 H new ATOM 0 HB ILE A 11 3.267 7.464 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.863 5.552 2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.817 5.152 0.891 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.623 8.216 2.734 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.526 9.300 1.846 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.868 8.139 3.023 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.067 4.703 2.947 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.853 5.995 2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.884 6.401 3.446 1.00 0.00 H new ATOM 200 N CYS A 12 2.068 6.099 -1.368 1.00 0.00 N ATOM 201 CA CYS A 12 2.073 5.093 -2.427 1.00 0.00 C ATOM 202 C CYS A 12 3.170 4.060 -2.226 1.00 0.00 C ATOM 203 O CYS A 12 4.324 4.396 -1.960 1.00 0.00 O ATOM 204 CB CYS A 12 2.244 5.746 -3.801 1.00 0.00 C ATOM 205 SG CYS A 12 0.704 5.855 -4.772 1.00 0.00 S ATOM 0 H CYS A 12 2.932 6.636 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 12 1.109 4.587 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.648 6.750 -3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.981 5.180 -4.371 1.00 0.00 H new ATOM 210 N TYR A 13 2.796 2.800 -2.395 1.00 0.00 N ATOM 211 CA TYR A 13 3.728 1.693 -2.278 1.00 0.00 C ATOM 212 C TYR A 13 3.916 1.063 -3.649 1.00 0.00 C ATOM 213 O TYR A 13 3.556 1.660 -4.663 1.00 0.00 O ATOM 214 CB TYR A 13 3.212 0.659 -1.276 1.00 0.00 C ATOM 215 CG TYR A 13 4.264 0.183 -0.300 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.819 1.054 0.631 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.700 -1.135 -0.305 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.779 0.624 1.527 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.660 -1.574 0.587 1.00 0.00 C ATOM 220 CZ TYR A 13 6.196 -0.690 1.500 1.00 0.00 C ATOM 221 OH TYR A 13 7.151 -1.123 2.392 1.00 0.00 O ATOM 0 H TYR A 13 1.841 2.519 -2.616 1.00 0.00 H new ATOM 0 HA TYR A 13 4.687 2.060 -1.911 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.380 1.089 -0.719 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.820 -0.199 -1.822 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.494 2.084 0.654 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.282 -1.829 -1.018 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.200 1.313 2.244 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.988 -2.603 0.569 1.00 0.00 H new ATOM 0 HH TYR A 13 7.332 -2.074 2.241 1.00 0.00 H new ATOM 231 N ARG A 14 4.475 -0.136 -3.690 1.00 0.00 N ATOM 232 CA ARG A 14 4.693 -0.810 -4.961 1.00 0.00 C ATOM 233 C ARG A 14 4.764 -2.322 -4.779 1.00 0.00 C ATOM 234 O ARG A 14 5.832 -2.883 -4.538 1.00 0.00 O ATOM 235 CB ARG A 14 5.970 -0.283 -5.617 1.00 0.00 C ATOM 236 CG ARG A 14 5.933 1.216 -5.893 1.00 0.00 C ATOM 237 CD ARG A 14 7.179 1.676 -6.631 1.00 0.00 C ATOM 238 NE ARG A 14 7.508 0.800 -7.752 1.00 0.00 N ATOM 239 CZ ARG A 14 8.719 0.718 -8.299 1.00 0.00 C ATOM 240 NH1 ARG A 14 9.718 1.456 -7.833 1.00 0.00 N ATOM 241 NH2 ARG A 14 8.931 -0.106 -9.315 1.00 0.00 N ATOM 0 H ARG A 14 4.783 -0.658 -2.869 1.00 0.00 H new ATOM 0 HA ARG A 14 3.846 -0.597 -5.614 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.820 -0.506 -4.972 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.134 -0.814 -6.555 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.049 1.457 -6.484 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.845 1.759 -4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.029 2.692 -6.997 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.019 1.708 -5.938 1.00 0.00 H new ATOM 0 HE ARG A 14 6.766 0.216 -8.139 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.561 2.091 -7.051 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.643 1.388 -8.257 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.167 -0.676 -9.677 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.858 -0.170 -9.735 1.00 0.00 H new ATOM 255 N ARG A 15 3.610 -2.974 -4.896 1.00 0.00 N ATOM 256 CA ARG A 15 3.525 -4.421 -4.746 1.00 0.00 C ATOM 257 C ARG A 15 2.101 -4.911 -5.000 1.00 0.00 C ATOM 258 O ARG A 15 1.756 -5.294 -6.119 1.00 0.00 O ATOM 259 CB ARG A 15 3.994 -4.836 -3.349 1.00 0.00 C ATOM 260 CG ARG A 15 5.439 -5.308 -3.310 1.00 0.00 C ATOM 261 CD ARG A 15 5.550 -6.726 -2.774 1.00 0.00 C ATOM 262 NE ARG A 15 6.697 -7.436 -3.334 1.00 0.00 N ATOM 263 CZ ARG A 15 7.963 -7.143 -3.043 1.00 0.00 C ATOM 264 NH1 ARG A 15 8.246 -6.158 -2.199 1.00 0.00 N ATOM 265 NH2 ARG A 15 8.947 -7.838 -3.596 1.00 0.00 N ATOM 0 H ARG A 15 2.719 -2.520 -5.095 1.00 0.00 H new ATOM 0 HA ARG A 15 4.178 -4.883 -5.486 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.877 -3.992 -2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.349 -5.634 -2.980 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.864 -5.263 -4.313 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.025 -4.635 -2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.637 -6.697 -1.688 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.637 -7.274 -3.006 1.00 0.00 H new ATOM 0 HE ARG A 15 6.518 -8.200 -3.985 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.492 -5.622 -1.770 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.217 -5.938 -1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.734 -8.597 -4.244 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.917 -7.614 -3.374 1.00 0.00 H new ATOM 279 N CYS A 16 1.284 -4.893 -3.954 1.00 0.00 N ATOM 280 CA CYS A 16 -0.112 -5.330 -4.042 1.00 0.00 C ATOM 281 C CYS A 16 -0.242 -6.643 -4.814 1.00 0.00 C ATOM 282 O CYS A 16 -0.145 -7.725 -4.233 1.00 0.00 O ATOM 283 CB CYS A 16 -0.975 -4.233 -4.679 1.00 0.00 C ATOM 284 SG CYS A 16 -2.720 -4.704 -4.937 1.00 0.00 S ATOM 0 H CYS A 16 1.564 -4.578 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.471 -5.512 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.940 -3.346 -4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.540 -3.957 -5.639 1.00 0.00 H new ATOM 289 N ARG A 17 -0.460 -6.545 -6.117 1.00 0.00 N ATOM 290 CA ARG A 17 -0.603 -7.724 -6.961 1.00 0.00 C ATOM 291 C ARG A 17 0.694 -8.016 -7.711 1.00 0.00 C ATOM 292 O ARG A 17 1.171 -7.119 -8.438 1.00 0.00 O ATOM 293 CB ARG A 17 -1.750 -7.530 -7.954 1.00 0.00 C ATOM 294 CG ARG A 17 -3.045 -8.196 -7.523 1.00 0.00 C ATOM 295 CD ARG A 17 -3.973 -8.424 -8.707 1.00 0.00 C ATOM 296 NE ARG A 17 -3.658 -9.658 -9.422 1.00 0.00 N ATOM 297 CZ ARG A 17 -4.029 -10.870 -9.012 1.00 0.00 C ATOM 298 NH1 ARG A 17 -4.726 -11.015 -7.893 1.00 0.00 N ATOM 299 NH2 ARG A 17 -3.701 -11.939 -9.724 1.00 0.00 N ATOM 300 OXT ARG A 17 1.224 -9.136 -7.562 1.00 0.00 O ATOM 0 H ARG A 17 -0.542 -5.659 -6.615 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.829 -8.575 -6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.927 -6.463 -8.088 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.451 -7.928 -8.924 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.823 -9.150 -7.044 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.546 -7.575 -6.781 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.004 -8.462 -8.357 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.900 -7.580 -9.392 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.122 -9.588 -10.287 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.981 -10.196 -7.341 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.007 -11.946 -7.584 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.165 -11.833 -10.585 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.985 -12.867 -9.411 1.00 0.00 H new TER 314 ARG A 17