USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -61:sc= -2.23! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.532 1.911 -1.034 1.00 0.00 N ATOM 115 CA VAL A 6 -4.691 2.909 0.007 1.00 0.00 C ATOM 116 C VAL A 6 -3.949 4.175 -0.349 1.00 0.00 C ATOM 117 O VAL A 6 -4.511 5.046 -1.003 1.00 0.00 O ATOM 118 CB VAL A 6 -4.241 2.364 1.384 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.078 3.477 2.404 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.230 1.332 1.886 1.00 0.00 C ATOM 0 HA VAL A 6 -5.752 3.149 0.083 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.267 1.893 1.252 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.761 3.054 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.326 4.184 2.054 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.029 3.993 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.903 0.956 2.855 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.214 1.790 1.988 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.286 0.506 1.177 1.00 0.00 H new ATOM 130 N TYR A 7 -2.688 4.252 0.039 1.00 0.00 N ATOM 131 CA TYR A 7 -1.849 5.403 -0.280 1.00 0.00 C ATOM 132 C TYR A 7 -2.575 6.745 -0.087 1.00 0.00 C ATOM 133 O TYR A 7 -2.178 7.583 0.718 1.00 0.00 O ATOM 134 CB TYR A 7 -1.419 5.235 -1.734 1.00 0.00 C ATOM 135 CG TYR A 7 -1.587 6.452 -2.599 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.805 6.713 -3.222 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.529 7.324 -2.807 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.959 7.821 -4.031 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.674 8.428 -3.622 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.889 8.673 -4.233 1.00 0.00 C ATOM 141 OH TYR A 7 -2.033 9.773 -5.046 1.00 0.00 O ATOM 0 H TYR A 7 -2.216 3.527 0.580 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.997 5.432 0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.370 4.938 -1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.990 4.417 -2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.637 6.042 -3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.419 7.137 -2.326 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.909 8.021 -4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.158 9.098 -3.782 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.188 10.267 -5.080 1.00 0.00 H new ATOM 151 N TYR A 8 -3.615 6.898 -0.882 1.00 0.00 N ATOM 152 CA TYR A 8 -4.484 8.074 -0.952 1.00 0.00 C ATOM 153 C TYR A 8 -3.725 9.358 -1.252 1.00 0.00 C ATOM 154 O TYR A 8 -3.923 9.986 -2.291 1.00 0.00 O ATOM 155 CB TYR A 8 -5.349 8.208 0.296 1.00 0.00 C ATOM 156 CG TYR A 8 -4.680 7.867 1.618 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.867 8.781 2.288 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.885 6.627 2.209 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.278 8.462 3.496 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.301 6.304 3.419 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.500 7.225 4.058 1.00 0.00 C ATOM 162 OH TYR A 8 -2.918 6.906 5.263 1.00 0.00 O ATOM 0 H TYR A 8 -3.899 6.169 -1.536 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.149 7.911 -1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.713 9.234 0.351 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.222 7.566 0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.695 9.755 1.855 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.513 5.901 1.713 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.646 9.180 3.998 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.472 5.334 3.862 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.176 5.996 5.521 1.00 0.00 H new ATOM 172 N ARG A 9 -2.853 9.716 -0.352 1.00 0.00 N ATOM 173 CA ARG A 9 -2.024 10.901 -0.486 1.00 0.00 C ATOM 174 C ARG A 9 -0.768 10.676 0.331 1.00 0.00 C ATOM 175 O ARG A 9 -0.181 11.605 0.882 1.00 0.00 O ATOM 176 CB ARG A 9 -2.770 12.154 -0.012 1.00 0.00 C ATOM 177 CG ARG A 9 -2.861 12.289 1.503 1.00 0.00 C ATOM 178 CD ARG A 9 -4.268 12.656 1.950 1.00 0.00 C ATOM 179 NE ARG A 9 -4.260 13.636 3.034 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.306 14.395 3.355 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.444 14.290 2.679 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.214 15.262 4.354 1.00 0.00 N ATOM 0 H ARG A 9 -2.689 9.193 0.508 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.770 11.065 -1.533 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.271 13.035 -0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.778 12.142 -0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.563 11.351 1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.160 13.051 1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.824 13.057 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.790 11.757 2.278 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.403 13.745 3.576 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.520 13.625 1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.242 14.874 2.930 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.342 15.347 4.876 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.015 15.843 4.600 1.00 0.00 H new ATOM 196 N GLY A 10 -0.396 9.405 0.420 1.00 0.00 N ATOM 197 CA GLY A 10 0.749 9.015 1.188 1.00 0.00 C ATOM 198 C GLY A 10 1.890 8.507 0.343 1.00 0.00 C ATOM 199 O GLY A 10 2.794 9.269 0.003 1.00 0.00 O ATOM 0 H GLY A 10 -0.882 8.634 -0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.092 9.867 1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.456 8.239 1.895 1.00 0.00 H new ATOM 203 N ILE A 11 1.845 7.216 -0.001 1.00 0.00 N ATOM 204 CA ILE A 11 2.893 6.600 -0.817 1.00 0.00 C ATOM 205 C ILE A 11 2.797 5.062 -0.814 1.00 0.00 C ATOM 206 O ILE A 11 3.752 4.361 -0.517 1.00 0.00 O ATOM 207 CB ILE A 11 4.318 7.084 -0.396 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.284 6.964 -1.571 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.873 6.360 0.825 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.069 5.710 -2.373 1.00 0.00 C ATOM 0 H ILE A 11 1.096 6.580 0.273 1.00 0.00 H new ATOM 0 HA ILE A 11 2.727 6.931 -1.842 1.00 0.00 H new ATOM 0 HB ILE A 11 4.215 8.130 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.168 7.831 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.308 6.981 -1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.864 6.748 1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.211 6.521 1.676 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.941 5.293 0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.783 5.677 -3.196 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.213 4.840 -1.733 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.055 5.703 -2.773 1.00 0.00 H new ATOM 222 N TYR A 12 1.628 4.576 -1.204 1.00 0.00 N ATOM 223 CA TYR A 12 1.319 3.139 -1.319 1.00 0.00 C ATOM 224 C TYR A 12 1.902 2.266 -0.227 1.00 0.00 C ATOM 225 O TYR A 12 1.150 1.628 0.511 1.00 0.00 O ATOM 226 CB TYR A 12 1.700 2.638 -2.707 1.00 0.00 C ATOM 227 CG TYR A 12 0.698 3.089 -3.737 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.655 3.010 -3.459 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.091 3.621 -4.955 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.597 3.442 -4.355 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.151 4.061 -5.869 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.194 3.972 -5.563 1.00 0.00 C ATOM 233 OH TYR A 12 -2.135 4.408 -6.469 1.00 0.00 O ATOM 0 H TYR A 12 0.843 5.175 -1.458 1.00 0.00 H new ATOM 0 HA TYR A 12 0.242 3.050 -1.176 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.691 3.008 -2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.757 1.549 -2.702 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.976 2.598 -2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.142 3.693 -5.193 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.648 3.368 -4.117 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.466 4.472 -6.817 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.685 4.754 -7.268 1.00 0.00 H new ATOM 243 N TYR A 13 3.213 2.236 -0.109 1.00 0.00 N ATOM 244 CA TYR A 13 3.877 1.445 0.921 1.00 0.00 C ATOM 245 C TYR A 13 4.134 0.017 0.451 1.00 0.00 C ATOM 246 O TYR A 13 4.084 -0.264 -0.745 1.00 0.00 O ATOM 247 CB TYR A 13 3.072 1.463 2.238 1.00 0.00 C ATOM 248 CG TYR A 13 2.378 2.787 2.463 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.946 3.948 1.972 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.149 2.876 3.105 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.333 5.160 2.109 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.522 4.097 3.258 1.00 0.00 C ATOM 253 CZ TYR A 13 1.117 5.239 2.759 1.00 0.00 C ATOM 254 OH TYR A 13 0.491 6.453 2.905 1.00 0.00 O ATOM 0 H TYR A 13 3.849 2.753 -0.716 1.00 0.00 H new ATOM 0 HA TYR A 13 4.847 1.904 1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.331 0.664 2.220 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.741 1.258 3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.899 3.895 1.467 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.680 1.982 3.488 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.796 6.051 1.712 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.429 4.158 3.766 1.00 0.00 H new ATOM 0 HH TYR A 13 1.062 7.055 3.427 1.00 0.00 H new