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= -1.14 K(o=-1.1,f=-0.023) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.506 -3.198 3.229 1.00 0.00 N ATOM 79 CA VAL A 6 -2.123 -1.804 3.491 1.00 0.00 C ATOM 80 C VAL A 6 -3.314 -0.925 3.914 1.00 0.00 C ATOM 81 O VAL A 6 -4.344 -1.423 4.371 1.00 0.00 O ATOM 82 CB VAL A 6 -1.424 -1.171 2.261 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.245 -0.316 2.699 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.961 -2.222 1.258 1.00 0.00 C ATOM 0 HA VAL A 6 -1.424 -1.841 4.327 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.162 -0.542 1.763 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.234 0.120 1.822 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.597 0.481 3.355 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.474 -0.935 3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.477 -1.731 0.414 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.253 -2.897 1.739 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.821 -2.790 0.903 1.00 0.00 H new ATOM 94 N HIS A 7 -3.140 0.390 3.797 1.00 0.00 N ATOM 95 CA HIS A 7 -4.191 1.347 4.129 1.00 0.00 C ATOM 96 C HIS A 7 -4.977 1.764 2.884 1.00 0.00 C ATOM 97 O HIS A 7 -6.164 1.474 2.770 1.00 0.00 O ATOM 98 CB HIS A 7 -3.585 2.578 4.815 1.00 0.00 C ATOM 99 CG HIS A 7 -4.562 3.689 5.051 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.515 3.662 6.040 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.721 4.864 4.405 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.221 4.776 5.993 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.759 5.526 5.008 1.00 0.00 N ATOM 0 H HIS A 7 -2.273 0.819 3.472 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.886 0.863 4.815 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.158 2.275 5.771 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.764 2.954 4.204 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.138 5.217 3.567 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.039 5.032 6.650 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.115 6.444 4.741 1.00 0.00 H new ATOM 112 N ARG A 8 -4.315 2.457 1.956 1.00 0.00 N ATOM 113 CA ARG A 8 -4.983 2.937 0.749 1.00 0.00 C ATOM 114 C ARG A 8 -5.245 1.784 -0.211 1.00 0.00 C ATOM 115 O ARG A 8 -4.505 0.802 -0.228 1.00 0.00 O ATOM 116 CB ARG A 8 -4.147 4.002 0.037 1.00 0.00 C ATOM 117 CG ARG A 8 -3.668 5.111 0.940 1.00 0.00 C ATOM 118 CD ARG A 8 -3.569 6.436 0.207 1.00 0.00 C ATOM 119 NE ARG A 8 -3.079 6.301 -1.167 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.005 6.927 -1.652 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.242 7.680 -0.864 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.698 6.811 -2.936 1.00 0.00 N ATOM 0 H ARG A 8 -3.325 2.696 2.017 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.930 3.381 1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.283 3.523 -0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.739 4.434 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.351 5.213 1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.693 4.849 1.350 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.551 6.909 0.191 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.904 7.100 0.759 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.595 5.686 -1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.475 7.784 0.123 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.424 8.153 -1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.282 6.244 -3.551 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.878 7.288 -3.309 1.00 0.00 H new ATOM 136 N PRO A 9 -6.303 1.892 -1.021 1.00 0.00 N ATOM 137 CA PRO A 9 -6.663 0.876 -1.997 1.00 0.00 C ATOM 138 C PRO A 9 -6.058 1.145 -3.372 1.00 0.00 C ATOM 139 O PRO A 9 -6.473 0.559 -4.370 1.00 0.00 O ATOM 140 CB PRO A 9 -8.178 1.014 -2.046 1.00 0.00 C ATOM 141 CG PRO A 9 -8.433 2.473 -1.825 1.00 0.00 C ATOM 142 CD PRO A 9 -7.255 3.013 -1.043 1.00 0.00 C ATOM 0 HA PRO A 9 -6.302 -0.117 -1.728 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.575 0.683 -3.006 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.656 0.407 -1.277 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.537 2.995 -2.776 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.362 2.623 -1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.826 3.893 -1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.546 3.310 -0.035 1.00 0.00 H new ATOM 150 N ASP A 10 -5.099 2.057 -3.425 1.00 0.00 N ATOM 151 CA ASP A 10 -4.465 2.416 -4.679 1.00 0.00 C ATOM 152 C ASP A 10 -2.950 2.294 -4.601 1.00 0.00 C ATOM 153 O ASP A 10 -2.278 2.251 -5.631 1.00 0.00 O ATOM 154 CB ASP A 10 -4.830 3.846 -5.061 1.00 0.00 C ATOM 155 CG ASP A 10 -4.196 4.875 -4.146 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.498 4.871 -2.934 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.395 5.696 -4.635 1.00 0.00 O ATOM 0 H ASP A 10 -4.744 2.561 -2.612 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.828 1.721 -5.436 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.515 4.035 -6.087 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.914 3.960 -5.034 1.00 0.00 H new ATOM 162 N TRP A 11 -2.410 2.247 -3.394 1.00 0.00 N ATOM 163 CA TRP A 11 -0.964 2.227 -3.227 1.00 0.00 C ATOM 164 C TRP A 11 -0.475 0.806 -2.896 1.00 0.00 C ATOM 165 O TRP A 11 -1.278 -0.065 -2.558 1.00 0.00 O ATOM 166 CB TRP A 11 -0.539 3.278 -2.174 1.00 0.00 C ATOM 167 CG TRP A 11 -0.812 2.936 -0.740 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.448 1.843 -0.244 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.456 3.736 0.394 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.498 1.906 1.117 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.890 3.055 1.538 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.199 4.962 0.547 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.695 3.555 2.821 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.392 5.460 1.821 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.053 4.755 2.946 1.00 0.00 C ATOM 0 H TRP A 11 -2.943 2.222 -2.524 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.483 2.504 -4.165 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.530 3.458 -2.284 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.046 4.215 -2.404 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.855 1.040 -0.841 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.922 1.206 1.725 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.548 5.510 -0.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.039 3.013 3.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.894 6.407 1.951 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.114 5.167 3.930 1.00 0.00 H new ATOM 186 N PRO A 12 0.835 0.536 -3.034 1.00 0.00 N ATOM 187 CA PRO A 12 1.406 -0.785 -2.751 1.00 0.00 C ATOM 188 C PRO A 12 1.596 -1.038 -1.255 1.00 0.00 C ATOM 189 O PRO A 12 1.061 -0.315 -0.420 1.00 0.00 O ATOM 190 CB PRO A 12 2.762 -0.726 -3.450 1.00 0.00 C ATOM 191 CG PRO A 12 3.144 0.709 -3.388 1.00 0.00 C ATOM 192 CD PRO A 12 1.860 1.487 -3.497 1.00 0.00 C ATOM 0 HA PRO A 12 0.757 -1.591 -3.092 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.496 -1.355 -2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.694 -1.076 -4.480 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.659 0.935 -2.454 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.826 0.966 -4.199 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.882 2.384 -2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.673 1.810 -4.521 1.00 0.00 H new ATOM 200 N CYS A 13 2.368 -2.066 -0.913 1.00 0.00 N ATOM 201 CA CYS A 13 2.630 -2.376 0.486 1.00 0.00 C ATOM 202 C CYS A 13 4.010 -1.882 0.914 1.00 0.00 C ATOM 203 O CYS A 13 4.518 -2.262 1.966 1.00 0.00 O ATOM 204 CB CYS A 13 2.503 -3.880 0.746 1.00 0.00 C ATOM 205 SG CYS A 13 3.737 -4.898 -0.124 1.00 0.00 S ATOM 0 H CYS A 13 2.819 -2.692 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 13 1.881 -1.855 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.591 -4.060 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.506 -4.205 0.449 1.00 0.00 H new ATOM 0 HG CYS A 13 3.546 -6.151 0.163 1.00 0.00 H new ATOM 210 N TRP A 14 4.600 -1.012 0.104 1.00 0.00 N ATOM 211 CA TRP A 14 5.934 -0.492 0.382 1.00 0.00 C ATOM 212 C TRP A 14 6.006 1.014 0.136 1.00 0.00 C ATOM 213 O TRP A 14 6.455 1.755 1.003 1.00 0.00 O ATOM 214 CB TRP A 14 6.975 -1.233 -0.462 1.00 0.00 C ATOM 215 CG TRP A 14 6.593 -1.374 -1.900 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.852 -2.373 -2.438 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.917 -0.486 -2.977 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.704 -2.180 -3.785 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.345 -1.024 -4.141 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.635 0.706 -3.073 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.464 -0.412 -5.380 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.749 1.320 -4.305 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.165 0.760 -5.444 1.00 0.00 C ATOM 0 H TRP A 14 4.176 -0.651 -0.751 1.00 0.00 H new ATOM 0 HA TRP A 14 6.153 -0.662 1.436 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.925 -0.703 -0.398 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.134 -2.225 -0.039 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.438 -3.202 -1.884 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.198 -2.797 -4.420 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.094 1.142 -2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.019 -0.846 -6.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.298 2.246 -4.389 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.269 1.263 -6.394 1.00 0.00 H new ATOM 234 N TYR A 15 5.533 1.437 -1.046 1.00 0.00 N ATOM 235 CA TYR A 15 5.484 2.850 -1.477 1.00 0.00 C ATOM 236 C TYR A 15 6.668 3.684 -0.980 1.00 0.00 C ATOM 237 O TYR A 15 6.613 4.321 0.075 1.00 0.00 O ATOM 238 CB TYR A 15 4.143 3.503 -1.104 1.00 0.00 C ATOM 239 CG TYR A 15 3.651 3.148 0.279 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.882 3.978 1.365 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.969 1.964 0.494 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.444 3.632 2.629 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.529 1.613 1.744 1.00 0.00 C ATOM 244 CZ TYR A 15 2.769 2.445 2.813 1.00 0.00 C ATOM 245 OH TYR A 15 2.326 2.092 4.066 1.00 0.00 O ATOM 0 H TYR A 15 5.165 0.795 -1.748 1.00 0.00 H new ATOM 0 HA TYR A 15 5.567 2.833 -2.564 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.246 4.586 -1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.390 3.205 -1.834 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.412 4.908 1.221 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.779 1.303 -0.339 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.629 4.288 3.467 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.995 0.685 1.889 1.00 0.00 H new ATOM 0 HH TYR A 15 1.869 1.226 4.020 1.00 0.00 H new