USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 25:sc= 0.248 USER MOD ----------------------------------------------------------------- ATOM 85 N PHE A 5 -6.737 -1.642 4.093 1.00 0.00 N ATOM 86 CA PHE A 5 -5.375 -1.036 4.089 1.00 0.00 C ATOM 87 C PHE A 5 -5.234 -0.039 5.242 1.00 0.00 C ATOM 88 O PHE A 5 -6.057 0.014 6.134 1.00 0.00 O ATOM 89 CB PHE A 5 -5.263 -0.320 2.743 1.00 0.00 C ATOM 90 CG PHE A 5 -5.162 -1.341 1.637 1.00 0.00 C ATOM 91 CD1 PHE A 5 -3.914 -1.864 1.279 1.00 0.00 C ATOM 92 CD2 PHE A 5 -6.316 -1.767 0.968 1.00 0.00 C ATOM 93 CE1 PHE A 5 -3.819 -2.813 0.254 1.00 0.00 C ATOM 94 CE2 PHE A 5 -6.222 -2.715 -0.058 1.00 0.00 C ATOM 95 CZ PHE A 5 -4.973 -3.238 -0.415 1.00 0.00 C ATOM 0 HA PHE A 5 -4.592 -1.783 4.219 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.132 0.318 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.386 0.328 2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.023 -1.535 1.794 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.279 -1.364 1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.856 -3.217 -0.020 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.112 -3.043 -0.574 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.900 -3.969 -1.206 1.00 0.00 H new ATOM 105 N ARG A 6 -4.196 0.752 5.231 1.00 0.00 N ATOM 106 CA ARG A 6 -4.002 1.746 6.326 1.00 0.00 C ATOM 107 C ARG A 6 -2.972 2.798 5.909 1.00 0.00 C ATOM 108 O ARG A 6 -1.830 2.763 6.325 1.00 0.00 O ATOM 109 CB ARG A 6 -3.486 0.931 7.513 1.00 0.00 C ATOM 110 CG ARG A 6 -3.216 1.864 8.695 1.00 0.00 C ATOM 111 CD ARG A 6 -1.872 1.505 9.332 1.00 0.00 C ATOM 112 NE ARG A 6 -0.943 2.589 8.907 1.00 0.00 N ATOM 113 CZ ARG A 6 0.347 2.392 8.934 1.00 0.00 C ATOM 114 NH1 ARG A 6 0.847 1.444 9.679 1.00 0.00 N ATOM 115 NH2 ARG A 6 1.137 3.141 8.215 1.00 0.00 N ATOM 0 H ARG A 6 -3.473 0.753 4.511 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.921 2.280 6.567 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.218 0.174 7.794 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.573 0.404 7.236 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.206 2.901 8.359 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.015 1.776 9.431 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.950 1.456 10.418 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.522 0.530 8.993 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.315 3.486 8.595 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.230 0.857 10.240 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.855 1.290 9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.747 3.881 7.631 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.145 2.987 8.236 1.00 0.00 H new ATOM 129 N VAL A 7 -3.363 3.733 5.087 1.00 0.00 N ATOM 130 CA VAL A 7 -2.403 4.785 4.644 1.00 0.00 C ATOM 131 C VAL A 7 -3.059 6.167 4.717 1.00 0.00 C ATOM 132 O VAL A 7 -3.858 6.531 3.876 1.00 0.00 O ATOM 133 CB VAL A 7 -2.067 4.426 3.197 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.365 5.609 2.527 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.140 3.208 3.179 1.00 0.00 C ATOM 0 H VAL A 7 -4.304 3.814 4.703 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.513 4.825 5.273 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.985 4.195 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.125 5.353 1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.023 6.478 2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.446 5.840 3.066 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.899 2.950 2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.222 3.441 3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.638 2.365 3.657 1.00 0.00 H new ATOM 145 N CYS A 8 -2.727 6.941 5.714 1.00 0.00 N ATOM 146 CA CYS A 8 -3.331 8.301 5.838 1.00 0.00 C ATOM 147 C CYS A 8 -2.626 9.280 4.896 1.00 0.00 C ATOM 148 O CYS A 8 -1.442 9.526 5.013 1.00 0.00 O ATOM 149 CB CYS A 8 -3.114 8.712 7.297 1.00 0.00 C ATOM 150 SG CYS A 8 -4.440 8.036 8.330 1.00 0.00 S ATOM 0 H CYS A 8 -2.064 6.692 6.448 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.388 8.304 5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.148 8.349 7.647 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.095 9.799 7.379 1.00 0.00 H new ATOM 207 N PHE A 12 -7.243 11.743 4.079 1.00 0.00 N ATOM 208 CA PHE A 12 -8.073 10.510 3.958 1.00 0.00 C ATOM 209 C PHE A 12 -7.205 9.265 4.159 1.00 0.00 C ATOM 210 O PHE A 12 -6.169 9.114 3.543 1.00 0.00 O ATOM 211 CB PHE A 12 -8.632 10.549 2.534 1.00 0.00 C ATOM 212 CG PHE A 12 -10.109 10.856 2.579 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.939 10.183 3.485 1.00 0.00 C ATOM 214 CD2 PHE A 12 -10.651 11.816 1.714 1.00 0.00 C ATOM 215 CE1 PHE A 12 -12.309 10.469 3.526 1.00 0.00 C ATOM 216 CE2 PHE A 12 -12.020 12.101 1.755 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.849 11.428 2.661 1.00 0.00 C ATOM 0 HA PHE A 12 -8.864 10.469 4.707 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.110 11.306 1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.464 9.592 2.040 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.522 9.443 4.152 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -10.012 12.336 1.016 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.949 9.950 4.225 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.438 12.840 1.088 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.906 11.649 2.692 1.00 0.00 H new ATOM 227 N CYS A 13 -7.620 8.372 5.015 1.00 0.00 N ATOM 228 CA CYS A 13 -6.817 7.138 5.252 1.00 0.00 C ATOM 229 C CYS A 13 -7.483 5.936 4.579 1.00 0.00 C ATOM 230 O CYS A 13 -8.685 5.768 4.632 1.00 0.00 O ATOM 231 CB CYS A 13 -6.796 6.959 6.770 1.00 0.00 C ATOM 232 SG CYS A 13 -5.139 6.450 7.293 1.00 0.00 S ATOM 0 H CYS A 13 -8.479 8.443 5.560 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.811 7.217 4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.074 7.892 7.261 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.530 6.210 7.069 1.00 0.00 H new ATOM 237 N TYR A 14 -6.708 5.102 3.944 1.00 0.00 N ATOM 238 CA TYR A 14 -7.291 3.911 3.263 1.00 0.00 C ATOM 239 C TYR A 14 -8.051 3.044 4.271 1.00 0.00 C ATOM 240 O TYR A 14 -7.512 2.629 5.278 1.00 0.00 O ATOM 241 CB TYR A 14 -6.092 3.151 2.698 1.00 0.00 C ATOM 242 CG TYR A 14 -6.193 3.100 1.193 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.349 2.594 0.586 1.00 0.00 C ATOM 244 CD2 TYR A 14 -5.131 3.559 0.404 1.00 0.00 C ATOM 245 CE1 TYR A 14 -7.444 2.547 -0.810 1.00 0.00 C ATOM 246 CE2 TYR A 14 -5.226 3.512 -0.991 1.00 0.00 C ATOM 247 CZ TYR A 14 -6.381 3.006 -1.599 1.00 0.00 C ATOM 248 OH TYR A 14 -6.475 2.960 -2.975 1.00 0.00 O ATOM 0 H TYR A 14 -5.695 5.193 3.867 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.001 4.188 2.484 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.165 3.641 2.995 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.063 2.141 3.106 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.168 2.240 1.195 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.239 3.949 0.872 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.336 2.157 -1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.407 3.867 -1.600 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.653 3.317 -3.371 1.00 0.00 H new ATOM 258 N ARG A 15 -9.298 2.767 4.007 1.00 0.00 N ATOM 259 CA ARG A 15 -10.092 1.926 4.948 1.00 0.00 C ATOM 260 C ARG A 15 -11.237 1.234 4.204 1.00 0.00 C ATOM 261 O ARG A 15 -12.389 1.590 4.348 1.00 0.00 O ATOM 262 CB ARG A 15 -10.642 2.905 5.986 1.00 0.00 C ATOM 263 CG ARG A 15 -9.925 2.690 7.321 1.00 0.00 C ATOM 264 CD ARG A 15 -9.294 4.007 7.779 1.00 0.00 C ATOM 265 NE ARG A 15 -9.458 4.017 9.259 1.00 0.00 N ATOM 266 CZ ARG A 15 -8.420 3.852 10.032 1.00 0.00 C ATOM 267 NH1 ARG A 15 -7.615 2.844 9.839 1.00 0.00 N ATOM 268 NH2 ARG A 15 -8.186 4.698 10.999 1.00 0.00 N ATOM 0 H ARG A 15 -9.802 3.087 3.180 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.491 1.140 5.406 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.499 3.931 5.646 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.715 2.756 6.109 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.630 2.332 8.071 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.157 1.924 7.214 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.242 4.060 7.498 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.790 4.863 7.321 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.382 4.153 9.669 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.797 2.184 9.083 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.804 2.716 10.444 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.815 5.487 11.150 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.375 4.570 11.604 1.00 0.00 H new ATOM 282 N LYS A 16 -10.927 0.248 3.407 1.00 0.00 N ATOM 283 CA LYS A 16 -11.997 -0.467 2.655 1.00 0.00 C ATOM 284 C LYS A 16 -11.860 -1.979 2.850 1.00 0.00 C ATOM 285 O LYS A 16 -10.897 -2.585 2.426 1.00 0.00 O ATOM 286 CB LYS A 16 -11.770 -0.091 1.190 1.00 0.00 C ATOM 287 CG LYS A 16 -12.786 0.974 0.774 1.00 0.00 C ATOM 288 CD LYS A 16 -13.432 0.574 -0.554 1.00 0.00 C ATOM 289 CE LYS A 16 -14.679 1.428 -0.792 1.00 0.00 C ATOM 290 NZ LYS A 16 -14.388 2.193 -2.036 1.00 0.00 N ATOM 0 H LYS A 16 -9.980 -0.093 3.244 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.996 -0.193 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.756 0.285 1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.871 -0.973 0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -13.550 1.083 1.544 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.294 1.941 0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.723 0.710 -1.371 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.699 -0.483 -0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -15.567 0.807 -0.909 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.866 2.097 0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -15.198 2.803 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.542 2.780 -1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.221 1.530 -2.820 1.00 0.00 H new ATOM 304 N CYS A 17 -12.819 -2.590 3.489 1.00 0.00 N ATOM 305 CA CYS A 17 -12.746 -4.064 3.713 1.00 0.00 C ATOM 306 C CYS A 17 -13.979 -4.543 4.483 1.00 0.00 C ATOM 307 O CYS A 17 -14.482 -3.861 5.354 1.00 0.00 O ATOM 308 CB CYS A 17 -11.481 -4.275 4.545 1.00 0.00 C ATOM 309 SG CYS A 17 -11.564 -3.255 6.037 1.00 0.00 S ATOM 0 H CYS A 17 -13.650 -2.134 3.866 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.718 -4.623 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.382 -5.326 4.815 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.600 -4.012 3.960 1.00 0.00 H new ATOM 0 HG CYS A 17 -12.807 -3.009 6.326 1.00 0.00 H new