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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.547 2.233 -0.968 1.00 0.00 N ATOM 115 CA VAL A 6 -4.852 2.761 0.360 1.00 0.00 C ATOM 116 C VAL A 6 -3.905 3.876 0.757 1.00 0.00 C ATOM 117 O VAL A 6 -3.827 4.244 1.928 1.00 0.00 O ATOM 118 CB VAL A 6 -4.716 1.674 1.429 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.416 2.090 2.713 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.240 0.335 0.926 1.00 0.00 C ATOM 0 HA VAL A 6 -5.875 3.133 0.303 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.655 1.550 1.648 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.307 1.303 3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.969 3.010 3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.475 2.256 2.513 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.129 -0.416 1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.293 0.432 0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.673 0.029 0.047 1.00 0.00 H new ATOM 130 N TYR A 7 -3.158 4.389 -0.200 1.00 0.00 N ATOM 131 CA TYR A 7 -2.196 5.429 0.086 1.00 0.00 C ATOM 132 C TYR A 7 -2.845 6.807 0.090 1.00 0.00 C ATOM 133 O TYR A 7 -2.376 7.716 0.769 1.00 0.00 O ATOM 134 CB TYR A 7 -1.055 5.330 -0.912 1.00 0.00 C ATOM 135 CG TYR A 7 -1.260 6.100 -2.206 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.515 6.180 -2.807 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.194 6.744 -2.828 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.698 6.879 -3.986 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.373 7.443 -4.008 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.625 7.507 -4.582 1.00 0.00 C ATOM 141 OH TYR A 7 -1.804 8.203 -5.754 1.00 0.00 O ATOM 0 H TYR A 7 -3.200 4.103 -1.178 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.795 5.288 1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.143 5.689 -0.434 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.895 4.279 -1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.358 5.688 -2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.788 6.697 -2.382 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.677 6.933 -4.438 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.465 7.937 -4.478 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.949 8.586 -6.041 1.00 0.00 H new ATOM 151 N TYR A 8 -3.949 6.930 -0.636 1.00 0.00 N ATOM 152 CA TYR A 8 -4.719 8.167 -0.702 1.00 0.00 C ATOM 153 C TYR A 8 -3.863 9.421 -0.497 1.00 0.00 C ATOM 154 O TYR A 8 -4.172 10.248 0.355 1.00 0.00 O ATOM 155 CB TYR A 8 -5.792 8.088 0.366 1.00 0.00 C ATOM 156 CG TYR A 8 -5.249 7.635 1.709 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.328 8.408 2.411 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.645 6.425 2.264 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.822 7.990 3.622 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.141 5.998 3.479 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.230 6.784 4.153 1.00 0.00 C ATOM 162 OH TYR A 8 -3.725 6.364 5.363 1.00 0.00 O ATOM 0 H TYR A 8 -4.337 6.172 -1.198 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.147 8.259 -1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.259 9.066 0.479 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.571 7.398 0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.005 9.352 1.999 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.358 5.807 1.738 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.109 8.603 4.153 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.459 5.055 3.898 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.115 5.496 5.596 1.00 0.00 H new ATOM 172 N ARG A 9 -2.799 9.557 -1.291 1.00 0.00 N ATOM 173 CA ARG A 9 -1.893 10.706 -1.210 1.00 0.00 C ATOM 174 C ARG A 9 -0.762 10.451 -0.211 1.00 0.00 C ATOM 175 O ARG A 9 -0.094 11.381 0.238 1.00 0.00 O ATOM 176 CB ARG A 9 -2.664 11.980 -0.846 1.00 0.00 C ATOM 177 CG ARG A 9 -2.598 12.368 0.631 1.00 0.00 C ATOM 178 CD ARG A 9 -3.731 13.308 1.018 1.00 0.00 C ATOM 179 NE ARG A 9 -5.045 12.764 0.677 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.704 13.049 -0.445 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.168 13.849 -1.359 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.903 12.523 -0.658 1.00 0.00 N ATOM 0 H ARG A 9 -2.541 8.877 -2.006 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.443 10.847 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.276 12.806 -1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.709 11.848 -1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.645 11.469 1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.641 12.847 0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.688 13.503 2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.594 14.265 0.514 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.485 12.126 1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.243 14.252 -1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.681 14.061 -2.215 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.318 11.902 0.037 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.410 12.740 -1.516 1.00 0.00 H new ATOM 196 N GLY A 10 -0.552 9.184 0.124 1.00 0.00 N ATOM 197 CA GLY A 10 0.497 8.823 1.056 1.00 0.00 C ATOM 198 C GLY A 10 1.764 8.405 0.341 1.00 0.00 C ATOM 199 O GLY A 10 2.550 9.252 -0.085 1.00 0.00 O ATOM 0 H GLY A 10 -1.093 8.397 -0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.710 9.669 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.153 8.008 1.693 1.00 0.00 H new ATOM 203 N ILE A 11 1.954 7.099 0.192 1.00 0.00 N ATOM 204 CA ILE A 11 3.126 6.575 -0.496 1.00 0.00 C ATOM 205 C ILE A 11 3.053 5.043 -0.650 1.00 0.00 C ATOM 206 O ILE A 11 3.985 4.318 -0.324 1.00 0.00 O ATOM 207 CB ILE A 11 4.447 7.040 0.193 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.615 7.012 -0.796 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.784 6.238 1.442 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.563 5.852 -1.758 1.00 0.00 C ATOM 0 H ILE A 11 1.312 6.385 0.538 1.00 0.00 H new ATOM 0 HA ILE A 11 3.133 6.991 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 11 4.279 8.067 0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.623 7.943 -1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.551 6.970 -0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.713 6.610 1.874 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.979 6.342 2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.902 5.187 1.179 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.421 5.897 -2.428 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.586 4.916 -1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.644 5.904 -2.341 1.00 0.00 H new ATOM 222 N TYR A 12 1.929 4.590 -1.208 1.00 0.00 N ATOM 223 CA TYR A 12 1.657 3.178 -1.492 1.00 0.00 C ATOM 224 C TYR A 12 2.049 2.224 -0.382 1.00 0.00 C ATOM 225 O TYR A 12 1.186 1.585 0.221 1.00 0.00 O ATOM 226 CB TYR A 12 2.320 2.790 -2.805 1.00 0.00 C ATOM 227 CG TYR A 12 1.663 3.430 -4.007 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.280 3.546 -4.085 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.422 3.927 -5.058 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.327 4.138 -5.174 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.823 4.520 -6.153 1.00 0.00 C ATOM 232 CZ TYR A 12 0.447 4.622 -6.207 1.00 0.00 C ATOM 233 OH TYR A 12 -0.154 5.215 -7.293 1.00 0.00 O ATOM 0 H TYR A 12 1.165 5.208 -1.482 1.00 0.00 H new ATOM 0 HA TYR A 12 0.574 3.081 -1.570 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.371 3.078 -2.775 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.290 1.706 -2.915 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.330 3.166 -3.279 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.498 3.849 -5.019 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.403 4.222 -5.217 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.428 4.902 -6.962 1.00 0.00 H new ATOM 0 HH TYR A 12 0.533 5.503 -7.930 1.00 0.00 H new ATOM 243 N TYR A 13 3.335 2.119 -0.118 1.00 0.00 N ATOM 244 CA TYR A 13 3.851 1.240 0.924 1.00 0.00 C ATOM 245 C TYR A 13 4.071 -0.172 0.386 1.00 0.00 C ATOM 246 O TYR A 13 5.145 -0.749 0.548 1.00 0.00 O ATOM 247 CB TYR A 13 2.934 1.204 2.164 1.00 0.00 C ATOM 248 CG TYR A 13 2.229 2.514 2.411 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.814 3.694 2.001 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.978 2.574 3.007 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.193 4.896 2.165 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.336 3.786 3.180 1.00 0.00 C ATOM 253 CZ TYR A 13 0.947 4.947 2.754 1.00 0.00 C ATOM 254 OH TYR A 13 0.315 6.158 2.920 1.00 0.00 O ATOM 0 H TYR A 13 4.057 2.639 -0.617 1.00 0.00 H new ATOM 0 HA TYR A 13 4.810 1.651 1.238 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.192 0.416 2.038 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.527 0.946 3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.789 3.665 1.538 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.500 1.664 3.339 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.675 5.805 1.835 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.638 3.824 3.646 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.554 6.017 3.350 1.00 0.00 H new