USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 81 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 7 HIS : no HD1:sc= -0.395 X(o=-0.39,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0.00491 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.609 -3.210 2.473 1.00 0.00 N ATOM 79 CA VAL A 6 -2.250 -1.828 2.743 1.00 0.00 C ATOM 80 C VAL A 6 -3.480 -0.962 2.993 1.00 0.00 C ATOM 81 O VAL A 6 -4.609 -1.356 2.689 1.00 0.00 O ATOM 82 CB VAL A 6 -1.429 -1.214 1.593 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.180 -0.543 2.142 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.067 -2.264 0.554 1.00 0.00 C ATOM 0 HA VAL A 6 -1.639 -1.846 3.645 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.042 -0.460 1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.393 -0.113 1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.467 0.246 2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.431 -1.281 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.488 -1.801 -0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.475 -3.050 1.022 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.978 -2.694 0.139 1.00 0.00 H new ATOM 94 N HIS A 7 -3.240 0.217 3.557 1.00 0.00 N ATOM 95 CA HIS A 7 -4.295 1.183 3.856 1.00 0.00 C ATOM 96 C HIS A 7 -5.035 1.624 2.589 1.00 0.00 C ATOM 97 O HIS A 7 -6.246 1.444 2.482 1.00 0.00 O ATOM 98 CB HIS A 7 -3.692 2.395 4.579 1.00 0.00 C ATOM 99 CG HIS A 7 -4.648 3.523 4.829 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.515 3.568 5.897 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.847 4.668 4.136 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.207 4.692 5.853 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.819 5.376 4.793 1.00 0.00 N ATOM 0 H HIS A 7 -2.306 0.532 3.821 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.026 0.701 4.505 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.286 2.064 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.855 2.771 3.990 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.335 4.968 3.233 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.961 4.999 6.563 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.184 6.285 4.509 1.00 0.00 H new ATOM 112 N ARG A 8 -4.317 2.219 1.640 1.00 0.00 N ATOM 113 CA ARG A 8 -4.935 2.662 0.399 1.00 0.00 C ATOM 114 C ARG A 8 -5.012 1.504 -0.584 1.00 0.00 C ATOM 115 O ARG A 8 -4.195 0.586 -0.537 1.00 0.00 O ATOM 116 CB ARG A 8 -4.142 3.810 -0.232 1.00 0.00 C ATOM 117 CG ARG A 8 -3.837 4.948 0.719 1.00 0.00 C ATOM 118 CD ARG A 8 -3.377 6.176 -0.033 1.00 0.00 C ATOM 119 NE ARG A 8 -3.332 7.361 0.822 1.00 0.00 N ATOM 120 CZ ARG A 8 -3.742 8.574 0.441 1.00 0.00 C ATOM 121 NH1 ARG A 8 -4.200 8.772 -0.788 1.00 0.00 N ATOM 122 NH2 ARG A 8 -3.679 9.594 1.285 1.00 0.00 N ATOM 0 H ARG A 8 -3.316 2.403 1.707 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.939 3.018 0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.204 3.417 -0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.703 4.201 -1.081 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.726 5.187 1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.066 4.640 1.425 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.387 5.994 -0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.049 6.360 -0.871 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.965 7.255 1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.241 7.996 -1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.512 9.701 -1.073 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.317 9.454 2.228 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.993 10.519 0.991 1.00 0.00 H new ATOM 136 N PRO A 9 -5.996 1.531 -1.484 1.00 0.00 N ATOM 137 CA PRO A 9 -6.134 0.532 -2.529 1.00 0.00 C ATOM 138 C PRO A 9 -5.403 0.946 -3.803 1.00 0.00 C ATOM 139 O PRO A 9 -5.397 0.229 -4.804 1.00 0.00 O ATOM 140 CB PRO A 9 -7.645 0.508 -2.747 1.00 0.00 C ATOM 141 CG PRO A 9 -8.092 1.912 -2.477 1.00 0.00 C ATOM 142 CD PRO A 9 -7.071 2.534 -1.551 1.00 0.00 C ATOM 0 HA PRO A 9 -5.708 -0.436 -2.264 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.893 0.202 -3.763 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.131 -0.198 -2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.165 2.478 -3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.082 1.920 -2.020 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.706 3.485 -1.939 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.494 2.733 -0.566 1.00 0.00 H new ATOM 150 N ASP A 10 -4.784 2.116 -3.743 1.00 0.00 N ATOM 151 CA ASP A 10 -4.123 2.703 -4.898 1.00 0.00 C ATOM 152 C ASP A 10 -2.611 2.592 -4.778 1.00 0.00 C ATOM 153 O ASP A 10 -1.900 2.540 -5.779 1.00 0.00 O ATOM 154 CB ASP A 10 -4.532 4.173 -5.029 1.00 0.00 C ATOM 155 CG ASP A 10 -3.845 4.878 -6.182 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.336 4.769 -7.321 1.00 0.00 O ATOM 157 OD2 ASP A 10 -2.826 5.559 -5.945 1.00 0.00 O ATOM 0 H ASP A 10 -4.726 2.682 -2.897 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.432 2.156 -5.789 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.612 4.233 -5.165 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.298 4.694 -4.100 1.00 0.00 H new ATOM 162 N TRP A 11 -2.129 2.522 -3.547 1.00 0.00 N ATOM 163 CA TRP A 11 -0.698 2.527 -3.294 1.00 0.00 C ATOM 164 C TRP A 11 -0.194 1.104 -3.009 1.00 0.00 C ATOM 165 O TRP A 11 -0.989 0.205 -2.723 1.00 0.00 O ATOM 166 CB TRP A 11 -0.371 3.525 -2.156 1.00 0.00 C ATOM 167 CG TRP A 11 -0.707 3.091 -0.762 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.378 1.976 -0.365 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.380 3.804 0.433 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.480 1.950 0.997 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.872 3.059 1.513 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.289 5.003 0.693 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.720 3.468 2.831 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.441 5.409 2.003 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.062 4.642 3.057 1.00 0.00 C ATOM 0 H TRP A 11 -2.707 2.461 -2.709 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.167 2.867 -4.183 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.695 3.748 -2.195 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.899 4.457 -2.359 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.772 1.222 -1.030 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.937 1.219 1.542 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.680 5.601 -0.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.109 2.878 3.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.957 6.334 2.217 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.073 4.985 4.072 1.00 0.00 H new ATOM 186 N PRO A 12 1.124 0.874 -3.121 1.00 0.00 N ATOM 187 CA PRO A 12 1.718 -0.451 -2.907 1.00 0.00 C ATOM 188 C PRO A 12 1.826 -0.807 -1.429 1.00 0.00 C ATOM 189 O PRO A 12 1.327 -0.086 -0.572 1.00 0.00 O ATOM 190 CB PRO A 12 3.107 -0.299 -3.512 1.00 0.00 C ATOM 191 CG PRO A 12 3.439 1.135 -3.307 1.00 0.00 C ATOM 192 CD PRO A 12 2.146 1.883 -3.458 1.00 0.00 C ATOM 0 HA PRO A 12 1.119 -1.247 -3.349 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.829 -0.949 -3.019 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.112 -0.562 -4.570 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.872 1.298 -2.320 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.174 1.474 -4.037 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.098 2.742 -2.788 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.017 2.262 -4.472 1.00 0.00 H new ATOM 200 N CYS A 13 2.494 -1.912 -1.128 1.00 0.00 N ATOM 201 CA CYS A 13 2.681 -2.322 0.258 1.00 0.00 C ATOM 202 C CYS A 13 4.040 -1.861 0.790 1.00 0.00 C ATOM 203 O CYS A 13 4.517 -2.345 1.818 1.00 0.00 O ATOM 204 CB CYS A 13 2.545 -3.836 0.395 1.00 0.00 C ATOM 205 SG CYS A 13 3.808 -4.794 -0.498 1.00 0.00 S ATOM 0 H CYS A 13 2.912 -2.536 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 13 1.902 -1.847 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.590 -4.097 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.560 -4.133 0.035 1.00 0.00 H new ATOM 0 HG CYS A 13 3.601 -6.064 -0.313 1.00 0.00 H new ATOM 210 N TRP A 14 4.645 -0.909 0.091 1.00 0.00 N ATOM 211 CA TRP A 14 5.967 -0.405 0.453 1.00 0.00 C ATOM 212 C TRP A 14 6.041 1.113 0.296 1.00 0.00 C ATOM 213 O TRP A 14 6.456 1.808 1.218 1.00 0.00 O ATOM 214 CB TRP A 14 7.047 -1.097 -0.394 1.00 0.00 C ATOM 215 CG TRP A 14 6.728 -1.159 -1.858 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.017 -2.131 -2.488 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.105 -0.218 -2.867 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.927 -1.856 -3.827 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.587 -0.685 -4.087 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.829 0.976 -2.855 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.767 0.002 -5.283 1.00 0.00 C ATOM 222 CZ3 TRP A 14 8.005 1.660 -4.038 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.476 1.172 -5.238 1.00 0.00 C ATOM 0 H TRP A 14 4.240 -0.467 -0.734 1.00 0.00 H new ATOM 0 HA TRP A 14 6.147 -0.636 1.503 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.992 -0.570 -0.261 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.192 -2.111 -0.021 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.586 -2.995 -2.003 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.446 -2.431 -4.519 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.244 1.357 -1.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.363 -0.373 -6.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.560 2.587 -4.039 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.631 1.731 -6.149 1.00 0.00 H new ATOM 234 N TYR A 15 5.615 1.599 -0.880 1.00 0.00 N ATOM 235 CA TYR A 15 5.587 3.035 -1.234 1.00 0.00 C ATOM 236 C TYR A 15 6.785 3.811 -0.686 1.00 0.00 C ATOM 237 O TYR A 15 6.734 4.406 0.392 1.00 0.00 O ATOM 238 CB TYR A 15 4.261 3.704 -0.834 1.00 0.00 C ATOM 239 CG TYR A 15 3.750 3.299 0.525 1.00 0.00 C ATOM 240 CD1 TYR A 15 4.018 4.054 1.661 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.014 2.139 0.668 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.563 3.656 2.899 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.554 1.733 1.896 1.00 0.00 C ATOM 244 CZ TYR A 15 2.831 2.491 3.014 1.00 0.00 C ATOM 245 OH TYR A 15 2.370 2.093 4.247 1.00 0.00 O ATOM 0 H TYR A 15 5.273 0.997 -1.629 1.00 0.00 H new ATOM 0 HA TYR A 15 5.663 3.071 -2.321 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.393 4.786 -0.853 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.505 3.462 -1.581 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.591 4.965 1.572 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.796 1.540 -0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.778 4.252 3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.978 0.824 1.986 1.00 0.00 H new ATOM 0 HH TYR A 15 1.872 1.254 4.155 1.00 0.00 H new