USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ 164:sc= -0.114 (180deg=-0.538) 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 -5.207 -0.745 6.023 1.00 0.00 N ATOM 2 CA LYS A 1 -5.323 -0.313 4.605 1.00 0.00 C ATOM 3 C LYS A 1 -5.476 -1.512 3.674 1.00 0.00 C ATOM 4 O LYS A 1 -5.048 -2.620 3.996 1.00 0.00 O ATOM 5 CB LYS A 1 -4.073 0.489 4.234 1.00 0.00 C ATOM 6 CG LYS A 1 -2.775 -0.148 4.707 1.00 0.00 C ATOM 7 CD LYS A 1 -2.287 0.476 6.006 1.00 0.00 C ATOM 8 CE LYS A 1 -0.803 0.807 5.943 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.131 0.596 7.255 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.838 0.041 6.596 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.144 -1.024 6.379 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.558 -1.555 6.087 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.213 0.306 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.036 0.607 3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.154 1.489 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.925 -1.218 4.850 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.011 -0.033 3.938 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.855 1.384 6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.473 -0.210 6.833 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.324 0.186 5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.675 1.844 5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.878 0.832 7.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.571 1.207 7.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.231 -0.399 7.540 1.00 0.00 H new ATOM 25 N TRP A 2 -6.091 -1.283 2.517 1.00 0.00 N ATOM 26 CA TRP A 2 -6.303 -2.345 1.539 1.00 0.00 C ATOM 27 C TRP A 2 -4.973 -2.904 1.042 1.00 0.00 C ATOM 28 O TRP A 2 -3.995 -2.172 0.900 1.00 0.00 O ATOM 29 CB TRP A 2 -7.126 -1.829 0.358 1.00 0.00 C ATOM 30 CG TRP A 2 -6.526 -0.634 -0.324 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.439 0.089 0.082 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.986 -0.023 -1.534 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.198 1.111 -0.804 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.133 1.064 -1.804 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.036 -0.289 -2.417 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.298 1.883 -2.918 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.199 0.524 -3.524 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.334 1.598 -3.765 1.00 0.00 C ATOM 0 H TRP A 2 -6.451 -0.372 2.234 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.853 -3.148 2.030 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.241 -2.632 -0.371 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.125 -1.571 0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.856 -0.113 0.968 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.445 1.794 -0.729 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.708 -1.115 -2.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.633 2.713 -3.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.007 0.327 -4.214 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.488 2.215 -4.638 1.00 0.00 H new ATOM 49 N CYS A 3 -4.945 -4.210 0.782 1.00 0.00 N ATOM 50 CA CYS A 3 -3.736 -4.876 0.304 1.00 0.00 C ATOM 51 C CYS A 3 -2.667 -4.892 1.394 1.00 0.00 C ATOM 52 O CYS A 3 -2.344 -5.944 1.944 1.00 0.00 O ATOM 53 CB CYS A 3 -3.200 -4.181 -0.954 1.00 0.00 C ATOM 54 SG CYS A 3 -2.148 -5.239 -2.003 1.00 0.00 S ATOM 0 H CYS A 3 -5.748 -4.829 0.895 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.990 -5.905 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.043 -3.826 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.628 -3.303 -0.654 1.00 0.00 H new ATOM 59 N PHE A 4 -2.139 -3.711 1.706 1.00 0.00 N ATOM 60 CA PHE A 4 -1.113 -3.558 2.736 1.00 0.00 C ATOM 61 C PHE A 4 -0.607 -2.122 2.766 1.00 0.00 C ATOM 62 O PHE A 4 -0.255 -1.594 3.821 1.00 0.00 O ATOM 63 CB PHE A 4 0.058 -4.523 2.504 1.00 0.00 C ATOM 64 CG PHE A 4 0.910 -4.184 1.312 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.343 -4.024 0.059 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.280 -4.028 1.450 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.127 -3.713 -1.036 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.068 -3.718 0.358 1.00 0.00 C ATOM 69 CZ PHE A 4 2.491 -3.561 -0.886 1.00 0.00 C ATOM 0 H PHE A 4 -2.408 -2.837 1.255 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.565 -3.799 3.698 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.687 -4.534 3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.336 -5.532 2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.723 -4.143 -0.064 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.737 -4.150 2.421 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.673 -3.589 -2.008 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.135 -3.599 0.478 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.106 -3.320 -1.741 1.00 0.00 H new ATOM 79 N ARG A 5 -0.578 -1.500 1.595 1.00 0.00 N ATOM 80 CA ARG A 5 -0.122 -0.122 1.454 1.00 0.00 C ATOM 81 C ARG A 5 0.079 0.221 -0.018 1.00 0.00 C ATOM 82 O ARG A 5 0.801 -0.476 -0.730 1.00 0.00 O ATOM 83 CB ARG A 5 1.184 0.101 2.224 1.00 0.00 C ATOM 84 CG ARG A 5 2.173 -1.047 2.095 1.00 0.00 C ATOM 85 CD ARG A 5 3.607 -0.565 2.252 1.00 0.00 C ATOM 86 NE ARG A 5 4.101 -0.745 3.616 1.00 0.00 N ATOM 87 CZ ARG A 5 4.590 -1.891 4.084 1.00 0.00 C ATOM 88 NH1 ARG A 5 4.645 -2.966 3.308 1.00 0.00 N ATOM 89 NH2 ARG A 5 5.023 -1.964 5.335 1.00 0.00 N ATOM 0 H ARG A 5 -0.869 -1.934 0.719 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.887 0.533 1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.655 1.017 1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.953 0.253 3.278 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.957 -1.802 2.851 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.053 -1.525 1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.250 -1.109 1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.666 0.489 1.981 1.00 0.00 H new ATOM 0 HE ARG A 5 4.069 0.056 4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.311 -2.918 2.345 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.021 -3.841 3.674 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.981 -1.142 5.938 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.398 -2.842 5.695 1.00 0.00 H new ATOM 103 N VAL A 6 -0.563 1.293 -0.471 1.00 0.00 N ATOM 104 CA VAL A 6 -0.450 1.720 -1.862 1.00 0.00 C ATOM 105 C VAL A 6 -0.846 3.184 -2.022 1.00 0.00 C ATOM 106 O VAL A 6 -1.346 3.802 -1.083 1.00 0.00 O ATOM 107 CB VAL A 6 -1.312 0.851 -2.797 1.00 0.00 C ATOM 108 CG1 VAL A 6 -0.623 -0.476 -3.073 1.00 0.00 C ATOM 109 CG2 VAL A 6 -2.695 0.630 -2.202 1.00 0.00 C ATOM 0 H VAL A 6 -1.166 1.882 0.104 1.00 0.00 H new ATOM 0 HA VAL A 6 0.596 1.600 -2.143 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.433 1.377 -3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.245 -1.078 -3.735 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.341 -0.294 -3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.470 -1.009 -2.134 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.288 0.014 -2.878 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.601 0.126 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.188 1.592 -2.061 1.00 0.00 H new ATOM 119 N CYS A 7 -0.606 3.736 -3.214 1.00 0.00 N ATOM 120 CA CYS A 7 -0.918 5.138 -3.504 1.00 0.00 C ATOM 121 C CYS A 7 -2.245 5.567 -2.896 1.00 0.00 C ATOM 122 O CYS A 7 -3.240 4.848 -2.977 1.00 0.00 O ATOM 123 CB CYS A 7 -0.920 5.381 -5.013 1.00 0.00 C ATOM 124 SG CYS A 7 0.464 6.422 -5.585 1.00 0.00 S ATOM 0 H CYS A 7 -0.194 3.230 -3.998 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.139 5.746 -3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.879 4.421 -5.528 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.861 5.854 -5.295 1.00 0.00 H new ATOM 129 N TYR A 8 -2.242 6.750 -2.283 1.00 0.00 N ATOM 130 CA TYR A 8 -3.436 7.295 -1.649 1.00 0.00 C ATOM 131 C TYR A 8 -3.734 6.546 -0.347 1.00 0.00 C ATOM 132 O TYR A 8 -2.997 5.631 0.036 1.00 0.00 O ATOM 133 CB TYR A 8 -4.617 7.265 -2.648 1.00 0.00 C ATOM 134 CG TYR A 8 -5.915 6.678 -2.131 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.049 5.313 -1.908 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.011 7.495 -1.880 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.240 4.781 -1.450 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.203 6.969 -1.421 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.312 5.612 -1.208 1.00 0.00 C ATOM 140 OH TYR A 8 -9.498 5.084 -0.752 1.00 0.00 O ATOM 0 H TYR A 8 -1.420 7.350 -2.213 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.272 8.338 -1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.811 8.285 -2.981 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.309 6.696 -3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.211 4.658 -2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.929 8.559 -2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.330 3.718 -1.283 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.045 7.618 -1.230 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.152 5.804 -0.631 1.00 0.00 H new ATOM 150 N ARG A 9 -4.796 6.953 0.344 1.00 0.00 N ATOM 151 CA ARG A 9 -5.181 6.334 1.608 1.00 0.00 C ATOM 152 C ARG A 9 -4.000 6.243 2.569 1.00 0.00 C ATOM 153 O ARG A 9 -3.884 5.289 3.339 1.00 0.00 O ATOM 154 CB ARG A 9 -5.774 4.943 1.368 1.00 0.00 C ATOM 155 CG ARG A 9 -7.289 4.906 1.480 1.00 0.00 C ATOM 156 CD ARG A 9 -7.738 4.637 2.902 1.00 0.00 C ATOM 157 NE ARG A 9 -9.163 4.901 3.086 1.00 0.00 N ATOM 158 CZ ARG A 9 -9.704 6.117 3.037 1.00 0.00 C ATOM 159 NH1 ARG A 9 -8.940 7.182 2.828 1.00 0.00 N ATOM 160 NH2 ARG A 9 -11.011 6.268 3.198 1.00 0.00 N ATOM 0 H ARG A 9 -5.408 7.713 0.047 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.940 6.968 2.066 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.482 4.598 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.347 4.245 2.088 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.703 5.856 1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.684 4.133 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.526 3.599 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.163 5.259 3.588 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.780 4.108 3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.934 7.071 2.704 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.359 8.111 2.791 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.603 5.453 3.359 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.425 7.199 3.160 1.00 0.00 H new ATOM 174 N GLY A 10 -3.132 7.249 2.534 1.00 0.00 N ATOM 175 CA GLY A 10 -1.987 7.261 3.425 1.00 0.00 C ATOM 176 C GLY A 10 -0.663 7.517 2.725 1.00 0.00 C ATOM 177 O GLY A 10 0.037 8.474 3.054 1.00 0.00 O ATOM 0 H GLY A 10 -3.200 8.052 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.139 8.027 4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.933 6.304 3.944 1.00 0.00 H new ATOM 181 N ILE A 11 -0.307 6.659 1.769 1.00 0.00 N ATOM 182 CA ILE A 11 0.961 6.806 1.047 1.00 0.00 C ATOM 183 C ILE A 11 0.902 6.105 -0.311 1.00 0.00 C ATOM 184 O ILE A 11 -0.182 5.859 -0.835 1.00 0.00 O ATOM 185 CB ILE A 11 2.141 6.236 1.872 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.006 4.717 2.039 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.220 6.916 3.232 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.234 3.951 1.594 1.00 0.00 C ATOM 0 H ILE A 11 -0.871 5.861 1.477 1.00 0.00 H new ATOM 0 HA ILE A 11 1.123 7.872 0.889 1.00 0.00 H new ATOM 0 HB ILE A 11 3.064 6.439 1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.806 4.491 3.086 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.145 4.371 1.468 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.055 6.503 3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.369 7.987 3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.292 6.746 3.778 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.070 2.883 1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.423 4.148 0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.094 4.269 2.183 1.00 0.00 H new ATOM 200 N CYS A 12 2.066 5.779 -0.884 1.00 0.00 N ATOM 201 CA CYS A 12 2.101 5.102 -2.174 1.00 0.00 C ATOM 202 C CYS A 12 3.061 3.922 -2.173 1.00 0.00 C ATOM 203 O CYS A 12 4.174 3.999 -1.652 1.00 0.00 O ATOM 204 CB CYS A 12 2.464 6.067 -3.306 1.00 0.00 C ATOM 205 SG CYS A 12 2.119 5.412 -4.975 1.00 0.00 S ATOM 0 H CYS A 12 2.981 5.972 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 12 1.095 4.722 -2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.911 6.996 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.523 6.313 -3.235 1.00 0.00 H new ATOM 210 N TYR A 13 2.606 2.834 -2.781 1.00 0.00 N ATOM 211 CA TYR A 13 3.389 1.615 -2.889 1.00 0.00 C ATOM 212 C TYR A 13 3.094 0.942 -4.222 1.00 0.00 C ATOM 213 O TYR A 13 2.249 0.051 -4.310 1.00 0.00 O ATOM 214 CB TYR A 13 3.061 0.667 -1.737 1.00 0.00 C ATOM 215 CG TYR A 13 4.281 0.033 -1.109 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.991 0.685 -0.111 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.718 -1.219 -1.518 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.104 0.107 0.464 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.831 -1.806 -0.948 1.00 0.00 C ATOM 220 CZ TYR A 13 6.521 -1.139 0.044 1.00 0.00 C ATOM 221 OH TYR A 13 7.631 -1.719 0.613 1.00 0.00 O ATOM 0 H TYR A 13 1.684 2.774 -3.212 1.00 0.00 H new ATOM 0 HA TYR A 13 4.449 1.865 -2.836 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.512 1.215 -0.971 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.400 -0.119 -2.102 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.667 1.660 0.221 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.180 -1.743 -2.294 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.646 0.628 1.239 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.159 -2.781 -1.277 1.00 0.00 H new ATOM 0 HH TYR A 13 7.787 -2.596 0.205 1.00 0.00 H new ATOM 231 N ARG A 14 3.781 1.395 -5.262 1.00 0.00 N ATOM 232 CA ARG A 14 3.590 0.864 -6.605 1.00 0.00 C ATOM 233 C ARG A 14 3.933 -0.621 -6.671 1.00 0.00 C ATOM 234 O ARG A 14 4.993 -1.002 -7.171 1.00 0.00 O ATOM 235 CB ARG A 14 4.440 1.648 -7.605 1.00 0.00 C ATOM 236 CG ARG A 14 4.281 3.158 -7.487 1.00 0.00 C ATOM 237 CD ARG A 14 5.558 3.884 -7.876 1.00 0.00 C ATOM 238 NE ARG A 14 6.724 3.355 -7.171 1.00 0.00 N ATOM 239 CZ ARG A 14 6.963 3.554 -5.877 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.121 4.270 -5.143 1.00 0.00 N ATOM 241 NH2 ARG A 14 8.048 3.036 -5.316 1.00 0.00 N ATOM 0 H ARG A 14 4.481 2.135 -5.200 1.00 0.00 H new ATOM 0 HA ARG A 14 2.537 0.975 -6.864 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.489 1.389 -7.460 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.173 1.341 -8.616 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.463 3.490 -8.127 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.011 3.418 -6.463 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.713 3.795 -8.951 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.453 4.946 -7.656 1.00 0.00 H new ATOM 0 HE ARG A 14 7.395 2.800 -7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.286 4.671 -5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.309 4.420 -4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.699 2.486 -5.876 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.232 3.188 -4.324 1.00 0.00 H new ATOM 255 N ARG A 15 3.027 -1.455 -6.169 1.00 0.00 N ATOM 256 CA ARG A 15 3.226 -2.900 -6.171 1.00 0.00 C ATOM 257 C ARG A 15 1.899 -3.627 -5.949 1.00 0.00 C ATOM 258 O ARG A 15 1.136 -3.841 -6.892 1.00 0.00 O ATOM 259 CB ARG A 15 4.251 -3.297 -5.103 1.00 0.00 C ATOM 260 CG ARG A 15 5.691 -3.038 -5.518 1.00 0.00 C ATOM 261 CD ARG A 15 6.666 -3.855 -4.687 1.00 0.00 C ATOM 262 NE ARG A 15 7.957 -4.008 -5.353 1.00 0.00 N ATOM 263 CZ ARG A 15 8.181 -4.864 -6.347 1.00 0.00 C ATOM 264 NH1 ARG A 15 7.203 -5.642 -6.796 1.00 0.00 N ATOM 265 NH2 ARG A 15 9.385 -4.940 -6.898 1.00 0.00 N ATOM 0 H ARG A 15 2.145 -1.153 -5.754 1.00 0.00 H new ATOM 0 HA ARG A 15 3.614 -3.196 -7.146 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.041 -2.746 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.132 -4.356 -4.873 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.816 -3.283 -6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.917 -1.977 -5.408 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.811 -3.373 -3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.240 -4.839 -4.491 1.00 0.00 H new ATOM 0 HE ARG A 15 8.732 -3.425 -5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.274 -5.585 -6.379 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.381 -6.296 -7.558 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.139 -4.342 -6.560 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.557 -5.596 -7.660 1.00 0.00 H new ATOM 279 N CYS A 16 1.626 -4.000 -4.701 1.00 0.00 N ATOM 280 CA CYS A 16 0.388 -4.699 -4.350 1.00 0.00 C ATOM 281 C CYS A 16 0.051 -5.786 -5.372 1.00 0.00 C ATOM 282 O CYS A 16 -0.723 -5.558 -6.301 1.00 0.00 O ATOM 283 CB CYS A 16 -0.772 -3.703 -4.243 1.00 0.00 C ATOM 284 SG CYS A 16 -2.385 -4.469 -3.868 1.00 0.00 S ATOM 0 H CYS A 16 2.248 -3.830 -3.911 1.00 0.00 H new ATOM 0 HA CYS A 16 0.540 -5.179 -3.383 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.540 -2.974 -3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.853 -3.154 -5.181 1.00 0.00 H new ATOM 289 N ARG A 17 0.636 -6.966 -5.191 1.00 0.00 N ATOM 290 CA ARG A 17 0.395 -8.084 -6.095 1.00 0.00 C ATOM 291 C ARG A 17 1.110 -9.342 -5.609 1.00 0.00 C ATOM 292 O ARG A 17 2.088 -9.207 -4.844 1.00 0.00 O ATOM 293 CB ARG A 17 0.854 -7.733 -7.512 1.00 0.00 C ATOM 294 CG ARG A 17 2.361 -7.593 -7.650 1.00 0.00 C ATOM 295 CD ARG A 17 2.757 -7.169 -9.055 1.00 0.00 C ATOM 296 NE ARG A 17 1.997 -7.881 -10.080 1.00 0.00 N ATOM 297 CZ ARG A 17 2.166 -9.170 -10.367 1.00 0.00 C ATOM 298 NH1 ARG A 17 3.066 -9.892 -9.713 1.00 0.00 N ATOM 299 NH2 ARG A 17 1.430 -9.739 -11.313 1.00 0.00 N ATOM 300 OXT ARG A 17 0.684 -10.450 -5.998 1.00 0.00 O ATOM 0 H ARG A 17 1.280 -7.172 -4.427 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.677 -8.282 -6.109 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.505 -8.504 -8.199 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.382 -6.799 -7.816 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.726 -6.859 -6.931 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.839 -8.542 -7.407 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.599 -6.096 -9.167 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.822 -7.352 -9.202 1.00 0.00 H new ATOM 0 HE ARG A 17 1.296 -7.360 -10.607 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.634 -9.460 -8.984 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.190 -10.879 -9.939 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.736 -9.189 -11.819 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.558 -10.726 -11.534 1.00 0.00 H new TER 314 ARG A 17