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 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 TYR OH : rot 108:sc= -0.413! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.643 1.841 -1.141 1.00 0.00 N ATOM 115 CA VAL A 6 -4.727 2.813 -0.065 1.00 0.00 C ATOM 116 C VAL A 6 -3.930 4.057 -0.387 1.00 0.00 C ATOM 117 O VAL A 6 -4.496 5.056 -0.819 1.00 0.00 O ATOM 118 CB VAL A 6 -4.272 2.190 1.277 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.131 3.240 2.364 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.249 1.112 1.709 1.00 0.00 C ATOM 0 HA VAL A 6 -5.771 3.109 0.038 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.290 1.744 1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.810 2.764 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.390 3.980 2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.091 3.731 2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.920 0.680 2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.240 1.548 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.290 0.332 0.949 1.00 0.00 H new ATOM 130 N TYR A 7 -2.627 3.980 -0.205 1.00 0.00 N ATOM 131 CA TYR A 7 -1.728 5.099 -0.498 1.00 0.00 C ATOM 132 C TYR A 7 -2.265 6.436 0.057 1.00 0.00 C ATOM 133 O TYR A 7 -1.661 7.051 0.935 1.00 0.00 O ATOM 134 CB TYR A 7 -1.517 5.155 -2.018 1.00 0.00 C ATOM 135 CG TYR A 7 -1.730 6.507 -2.648 1.00 0.00 C ATOM 136 CD1 TYR A 7 -3.000 6.906 -3.049 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.662 7.371 -2.863 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.201 8.134 -3.646 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.857 8.601 -3.455 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.127 8.978 -3.847 1.00 0.00 C ATOM 141 OH TYR A 7 -2.321 10.204 -4.441 1.00 0.00 O ATOM 0 H TYR A 7 -2.155 3.148 0.148 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.772 4.938 0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.502 4.825 -2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.194 4.442 -2.489 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.840 6.246 -2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.332 7.075 -2.563 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.192 8.433 -3.954 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.021 9.266 -3.611 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.464 10.675 -4.507 1.00 0.00 H new ATOM 151 N TYR A 8 -3.405 6.848 -0.470 1.00 0.00 N ATOM 152 CA TYR A 8 -4.096 8.080 -0.080 1.00 0.00 C ATOM 153 C TYR A 8 -3.148 9.254 0.120 1.00 0.00 C ATOM 154 O TYR A 8 -2.658 9.485 1.221 1.00 0.00 O ATOM 155 CB TYR A 8 -4.897 7.833 1.188 1.00 0.00 C ATOM 156 CG TYR A 8 -4.037 7.582 2.407 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.593 6.308 2.704 1.00 0.00 C ATOM 158 CD2 TYR A 8 -3.666 8.619 3.252 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.805 6.062 3.809 1.00 0.00 C ATOM 160 CE2 TYR A 8 -2.877 8.391 4.357 1.00 0.00 C ATOM 161 CZ TYR A 8 -2.447 7.109 4.635 1.00 0.00 C ATOM 162 OH TYR A 8 -1.660 6.873 5.739 1.00 0.00 O ATOM 0 H TYR A 8 -3.893 6.328 -1.199 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.761 8.352 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.538 8.694 1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.552 6.976 1.033 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.869 5.488 2.058 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.002 9.623 3.039 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.471 5.058 4.026 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.596 9.210 5.002 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.499 7.716 6.212 1.00 0.00 H new ATOM 172 N ARG A 9 -2.880 9.997 -0.955 1.00 0.00 N ATOM 173 CA ARG A 9 -1.981 11.148 -0.892 1.00 0.00 C ATOM 174 C ARG A 9 -0.832 10.840 0.045 1.00 0.00 C ATOM 175 O ARG A 9 -0.326 11.708 0.754 1.00 0.00 O ATOM 176 CB ARG A 9 -2.736 12.394 -0.413 1.00 0.00 C ATOM 177 CG ARG A 9 -3.085 12.373 1.073 1.00 0.00 C ATOM 178 CD ARG A 9 -4.135 13.418 1.417 1.00 0.00 C ATOM 179 NE ARG A 9 -5.235 12.850 2.192 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.096 12.336 3.412 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.908 12.328 4.007 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.147 11.831 4.043 1.00 0.00 N ATOM 0 H ARG A 9 -3.273 9.821 -1.880 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.590 11.348 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.131 13.276 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.655 12.494 -0.991 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.452 11.384 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.185 12.553 1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.671 14.226 1.983 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.526 13.856 0.499 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.165 12.847 1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.095 12.717 3.529 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.809 11.933 4.942 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.063 11.836 3.594 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.040 11.437 4.978 1.00 0.00 H new ATOM 196 N GLY A 10 -0.463 9.571 0.062 1.00 0.00 N ATOM 197 CA GLY A 10 0.576 9.113 0.928 1.00 0.00 C ATOM 198 C GLY A 10 1.763 8.596 0.164 1.00 0.00 C ATOM 199 O GLY A 10 2.628 9.368 -0.250 1.00 0.00 O ATOM 0 H GLY A 10 -0.879 8.846 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.891 9.929 1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.189 8.324 1.572 1.00 0.00 H new ATOM 203 N ILE A 11 1.792 7.286 -0.042 1.00 0.00 N ATOM 204 CA ILE A 11 2.871 6.657 -0.780 1.00 0.00 C ATOM 205 C ILE A 11 2.721 5.128 -0.805 1.00 0.00 C ATOM 206 O ILE A 11 3.663 4.382 -0.565 1.00 0.00 O ATOM 207 CB ILE A 11 4.272 7.102 -0.254 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.321 6.974 -1.358 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.715 6.348 0.993 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.076 5.801 -2.272 1.00 0.00 C ATOM 0 H ILE A 11 1.078 6.640 0.294 1.00 0.00 H new ATOM 0 HA ILE A 11 2.801 7.001 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 11 4.175 8.148 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.333 7.891 -1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.307 6.874 -0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.696 6.706 1.305 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.995 6.516 1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.771 5.282 0.773 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.854 5.765 -3.034 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.093 4.878 -1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.103 5.911 -2.752 1.00 0.00 H new ATOM 222 N TYR A 12 1.513 4.693 -1.152 1.00 0.00 N ATOM 223 CA TYR A 12 1.167 3.268 -1.281 1.00 0.00 C ATOM 224 C TYR A 12 1.659 2.407 -0.136 1.00 0.00 C ATOM 225 O TYR A 12 0.854 1.907 0.650 1.00 0.00 O ATOM 226 CB TYR A 12 1.667 2.731 -2.618 1.00 0.00 C ATOM 227 CG TYR A 12 0.655 2.916 -3.718 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.654 2.497 -3.537 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.995 3.517 -4.920 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.600 2.667 -4.523 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.053 3.694 -5.918 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.245 3.268 -5.714 1.00 0.00 C ATOM 233 OH TYR A 12 -2.186 3.440 -6.702 1.00 0.00 O ATOM 0 H TYR A 12 0.735 5.320 -1.355 1.00 0.00 H new ATOM 0 HA TYR A 12 0.079 3.210 -1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.593 3.239 -2.889 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.902 1.672 -2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.937 2.029 -2.606 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.009 3.852 -5.080 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.615 2.332 -4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.331 4.162 -6.851 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.773 3.879 -7.474 1.00 0.00 H new ATOM 243 N TYR A 13 2.968 2.236 -0.044 1.00 0.00 N ATOM 244 CA TYR A 13 3.596 1.446 1.017 1.00 0.00 C ATOM 245 C TYR A 13 3.789 -0.015 0.613 1.00 0.00 C ATOM 246 O TYR A 13 3.112 -0.906 1.128 1.00 0.00 O ATOM 247 CB TYR A 13 2.815 1.539 2.344 1.00 0.00 C ATOM 248 CG TYR A 13 2.143 2.876 2.524 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.724 4.009 1.990 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.915 2.999 3.158 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.119 5.231 2.077 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.294 4.229 3.262 1.00 0.00 C ATOM 253 CZ TYR A 13 0.901 5.347 2.718 1.00 0.00 C ATOM 254 OH TYR A 13 0.286 6.572 2.812 1.00 0.00 O ATOM 0 H TYR A 13 3.633 2.641 -0.703 1.00 0.00 H new ATOM 0 HA TYR A 13 4.583 1.881 1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.063 0.751 2.376 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.496 1.363 3.176 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.679 3.927 1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.439 2.124 3.575 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.591 6.102 1.647 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.658 4.317 3.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.491 6.595 2.215 1.00 0.00 H new