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= -0.312 X(o=-0.31,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0.0209 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.422 -3.248 2.551 1.00 0.00 N ATOM 79 CA VAL A 6 -2.147 -1.841 2.763 1.00 0.00 C ATOM 80 C VAL A 6 -3.427 -1.050 3.010 1.00 0.00 C ATOM 81 O VAL A 6 -4.531 -1.566 2.834 1.00 0.00 O ATOM 82 CB VAL A 6 -1.402 -1.218 1.575 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.118 -0.564 2.051 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.118 -2.251 0.501 1.00 0.00 C ATOM 0 HA VAL A 6 -1.513 -1.787 3.648 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.040 -0.453 1.132 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.404 -0.125 1.201 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.354 0.216 2.775 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.520 -1.313 2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.589 -1.779 -0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.502 -3.049 0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.058 -2.669 0.140 1.00 0.00 H new ATOM 94 N HIS A 7 -3.261 0.201 3.425 1.00 0.00 N ATOM 95 CA HIS A 7 -4.388 1.096 3.689 1.00 0.00 C ATOM 96 C HIS A 7 -5.078 1.547 2.397 1.00 0.00 C ATOM 97 O HIS A 7 -6.255 1.263 2.190 1.00 0.00 O ATOM 98 CB HIS A 7 -3.904 2.316 4.482 1.00 0.00 C ATOM 99 CG HIS A 7 -4.927 3.398 4.661 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.933 3.349 5.601 1.00 0.00 N ATOM 101 CD2 HIS A 7 -5.073 4.578 4.017 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.652 4.455 5.527 1.00 0.00 C ATOM 103 NE2 HIS A 7 -6.151 5.217 4.574 1.00 0.00 N ATOM 0 H HIS A 7 -2.347 0.624 3.588 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.123 0.543 4.274 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.572 1.984 5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.035 2.738 3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.455 4.949 3.213 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.506 4.695 6.143 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.507 6.132 4.297 1.00 0.00 H new ATOM 112 N ARG A 8 -4.360 2.285 1.551 1.00 0.00 N ATOM 113 CA ARG A 8 -4.932 2.767 0.301 1.00 0.00 C ATOM 114 C ARG A 8 -4.995 1.639 -0.718 1.00 0.00 C ATOM 115 O ARG A 8 -4.207 0.694 -0.659 1.00 0.00 O ATOM 116 CB ARG A 8 -4.106 3.921 -0.282 1.00 0.00 C ATOM 117 CG ARG A 8 -3.771 5.020 0.705 1.00 0.00 C ATOM 118 CD ARG A 8 -3.214 6.232 -0.013 1.00 0.00 C ATOM 119 NE ARG A 8 -2.957 7.351 0.891 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.108 8.346 0.624 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.430 8.361 -0.519 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.941 9.329 1.496 1.00 0.00 N ATOM 0 H ARG A 8 -3.390 2.559 1.709 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.937 3.129 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.177 3.518 -0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.654 4.356 -1.118 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.665 5.300 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.044 4.655 1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.288 5.957 -0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.916 6.547 -0.785 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.457 7.373 1.780 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.557 7.610 -1.197 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.783 9.124 -0.718 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.462 9.327 2.373 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.292 10.088 1.290 1.00 0.00 H new ATOM 136 N PRO A 9 -5.931 1.726 -1.666 1.00 0.00 N ATOM 137 CA PRO A 9 -6.039 0.777 -2.761 1.00 0.00 C ATOM 138 C PRO A 9 -5.240 1.233 -3.980 1.00 0.00 C ATOM 139 O PRO A 9 -5.113 0.507 -4.966 1.00 0.00 O ATOM 140 CB PRO A 9 -7.535 0.793 -3.055 1.00 0.00 C ATOM 141 CG PRO A 9 -7.975 2.186 -2.736 1.00 0.00 C ATOM 142 CD PRO A 9 -6.987 2.750 -1.739 1.00 0.00 C ATOM 0 HA PRO A 9 -5.645 -0.210 -2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.735 0.544 -4.097 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.065 0.062 -2.445 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.002 2.797 -3.638 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.983 2.186 -2.321 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.590 3.710 -2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.451 2.915 -0.767 1.00 0.00 H new ATOM 150 N ASP A 10 -4.692 2.441 -3.887 1.00 0.00 N ATOM 151 CA ASP A 10 -3.984 3.062 -4.998 1.00 0.00 C ATOM 152 C ASP A 10 -2.479 2.966 -4.815 1.00 0.00 C ATOM 153 O ASP A 10 -1.720 3.090 -5.776 1.00 0.00 O ATOM 154 CB ASP A 10 -4.383 4.535 -5.116 1.00 0.00 C ATOM 155 CG ASP A 10 -5.845 4.725 -5.452 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.162 4.915 -6.644 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.679 4.692 -4.525 1.00 0.00 O ATOM 0 H ASP A 10 -4.727 3.013 -3.043 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.259 2.528 -5.908 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.163 5.042 -4.177 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.774 5.010 -5.885 1.00 0.00 H new ATOM 162 N TRP A 11 -2.043 2.745 -3.583 1.00 0.00 N ATOM 163 CA TRP A 11 -0.618 2.713 -3.291 1.00 0.00 C ATOM 164 C TRP A 11 -0.150 1.269 -3.072 1.00 0.00 C ATOM 165 O TRP A 11 -0.971 0.371 -2.875 1.00 0.00 O ATOM 166 CB TRP A 11 -0.299 3.640 -2.093 1.00 0.00 C ATOM 167 CG TRP A 11 -0.679 3.149 -0.726 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.347 2.011 -0.393 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.406 3.827 0.508 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.505 1.940 0.966 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.931 3.041 1.542 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.239 5.025 0.832 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.838 3.414 2.879 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.331 5.391 2.158 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.203 4.588 3.165 1.00 0.00 C ATOM 0 H TRP A 11 -2.648 2.587 -2.778 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.059 3.096 -4.145 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.773 3.838 -2.095 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.800 4.594 -2.261 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.701 1.272 -1.097 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.975 1.187 1.468 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.657 5.652 0.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.253 2.797 3.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.825 6.315 2.421 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.112 4.902 4.194 1.00 0.00 H new ATOM 186 N PRO A 12 1.167 1.015 -3.139 1.00 0.00 N ATOM 187 CA PRO A 12 1.725 -0.331 -2.973 1.00 0.00 C ATOM 188 C PRO A 12 1.824 -0.745 -1.502 1.00 0.00 C ATOM 189 O PRO A 12 1.279 -0.083 -0.630 1.00 0.00 O ATOM 190 CB PRO A 12 3.116 -0.189 -3.577 1.00 0.00 C ATOM 191 CG PRO A 12 3.492 1.216 -3.276 1.00 0.00 C ATOM 192 CD PRO A 12 2.223 2.016 -3.382 1.00 0.00 C ATOM 0 HA PRO A 12 1.107 -1.098 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.818 -0.895 -3.134 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.107 -0.380 -4.650 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.924 1.299 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.242 1.579 -3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.192 2.820 -2.646 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.120 2.478 -4.364 1.00 0.00 H new ATOM 200 N CYS A 13 2.532 -1.833 -1.234 1.00 0.00 N ATOM 201 CA CYS A 13 2.715 -2.305 0.134 1.00 0.00 C ATOM 202 C CYS A 13 4.068 -1.860 0.687 1.00 0.00 C ATOM 203 O CYS A 13 4.560 -2.404 1.674 1.00 0.00 O ATOM 204 CB CYS A 13 2.606 -3.823 0.178 1.00 0.00 C ATOM 205 SG CYS A 13 3.881 -4.669 -0.813 1.00 0.00 S ATOM 0 H CYS A 13 2.989 -2.406 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 13 1.932 -1.871 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.681 -4.155 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.621 -4.120 -0.181 1.00 0.00 H new ATOM 0 HG CYS A 13 3.720 -5.956 -0.721 1.00 0.00 H new ATOM 210 N TRP A 14 4.660 -0.862 0.048 1.00 0.00 N ATOM 211 CA TRP A 14 5.978 -0.380 0.438 1.00 0.00 C ATOM 212 C TRP A 14 6.049 1.143 0.396 1.00 0.00 C ATOM 213 O TRP A 14 6.422 1.768 1.386 1.00 0.00 O ATOM 214 CB TRP A 14 7.062 -1.003 -0.452 1.00 0.00 C ATOM 215 CG TRP A 14 6.735 -1.002 -1.921 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.031 -1.952 -2.594 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.098 -0.014 -2.890 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.941 -1.622 -3.920 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.583 -0.434 -4.128 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.807 1.186 -2.829 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.751 0.306 -5.295 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.972 1.922 -3.984 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.445 1.480 -5.203 1.00 0.00 C ATOM 0 H TRP A 14 4.248 -0.369 -0.744 1.00 0.00 H new ATOM 0 HA TRP A 14 6.157 -0.688 1.468 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.996 -0.462 -0.299 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.233 -2.030 -0.131 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.605 -2.838 -2.147 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.470 -2.174 -4.637 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.220 1.533 -1.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.348 -0.035 -6.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.516 2.854 -3.947 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.590 2.079 -6.090 1.00 0.00 H new ATOM 234 N TYR A 15 5.668 1.711 -0.757 1.00 0.00 N ATOM 235 CA TYR A 15 5.646 3.164 -1.003 1.00 0.00 C ATOM 236 C TYR A 15 6.798 3.900 -0.319 1.00 0.00 C ATOM 237 O TYR A 15 6.658 4.459 0.771 1.00 0.00 O ATOM 238 CB TYR A 15 4.289 3.781 -0.626 1.00 0.00 C ATOM 239 CG TYR A 15 3.741 3.286 0.692 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.933 3.986 1.878 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.048 2.093 0.742 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.450 3.499 3.073 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.561 1.602 1.922 1.00 0.00 C ATOM 244 CZ TYR A 15 2.761 2.306 3.089 1.00 0.00 C ATOM 245 OH TYR A 15 2.273 1.812 4.275 1.00 0.00 O ATOM 0 H TYR A 15 5.360 1.165 -1.562 1.00 0.00 H new ATOM 0 HA TYR A 15 5.788 3.293 -2.076 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.393 4.865 -0.582 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.569 3.561 -1.414 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.468 4.924 1.862 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.887 1.536 -0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.610 4.048 3.989 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.022 0.666 1.939 1.00 0.00 H new ATOM 0 HH TYR A 15 1.812 0.963 4.111 1.00 0.00 H new