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 114:sc= -3.04! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.409 1.866 -1.081 1.00 0.00 N ATOM 115 CA VAL A 6 -4.643 2.870 -0.058 1.00 0.00 C ATOM 116 C VAL A 6 -3.902 4.138 -0.417 1.00 0.00 C ATOM 117 O VAL A 6 -4.441 4.976 -1.131 1.00 0.00 O ATOM 118 CB VAL A 6 -4.244 2.374 1.348 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.251 3.511 2.361 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.174 1.264 1.800 1.00 0.00 C ATOM 0 HA VAL A 6 -5.713 3.075 -0.022 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.228 1.984 1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.966 3.127 3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.542 4.279 2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.251 3.942 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.880 0.925 2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.197 1.638 1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.114 0.431 1.099 1.00 0.00 H new ATOM 130 N TYR A 7 -2.660 4.250 0.027 1.00 0.00 N ATOM 131 CA TYR A 7 -1.831 5.406 -0.300 1.00 0.00 C ATOM 132 C TYR A 7 -2.547 6.738 -0.045 1.00 0.00 C ATOM 133 O TYR A 7 -2.109 7.565 0.749 1.00 0.00 O ATOM 134 CB TYR A 7 -1.475 5.282 -1.776 1.00 0.00 C ATOM 135 CG TYR A 7 -1.643 6.539 -2.580 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.876 6.853 -3.143 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.574 7.395 -2.791 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.034 7.999 -3.897 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.722 8.538 -3.546 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.953 8.837 -4.101 1.00 0.00 C ATOM 141 OH TYR A 7 -2.104 9.976 -4.856 1.00 0.00 O ATOM 0 H TYR A 7 -2.201 3.555 0.616 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.947 5.411 0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.439 4.953 -1.857 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.093 4.501 -2.218 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.718 6.194 -2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.388 7.163 -2.358 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.996 8.239 -4.325 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.119 9.197 -3.704 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.250 10.454 -4.901 1.00 0.00 H new ATOM 151 N TYR A 8 -3.627 6.898 -0.784 1.00 0.00 N ATOM 152 CA TYR A 8 -4.497 8.070 -0.790 1.00 0.00 C ATOM 153 C TYR A 8 -3.757 9.350 -1.143 1.00 0.00 C ATOM 154 O TYR A 8 -4.012 9.970 -2.174 1.00 0.00 O ATOM 155 CB TYR A 8 -5.266 8.206 0.520 1.00 0.00 C ATOM 156 CG TYR A 8 -4.494 7.878 1.789 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.679 8.821 2.417 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.598 6.621 2.372 1.00 0.00 C ATOM 159 CE1 TYR A 8 -2.994 8.514 3.576 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.917 6.310 3.536 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.118 7.261 4.132 1.00 0.00 C ATOM 162 OH TYR A 8 -2.438 6.953 5.289 1.00 0.00 O ATOM 0 H TYR A 8 -3.943 6.178 -1.434 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.226 7.908 -1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.633 9.229 0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.140 7.557 0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.582 9.808 1.989 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.222 5.872 1.908 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.363 9.255 4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.011 5.328 3.975 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.636 6.029 5.548 1.00 0.00 H new ATOM 172 N ARG A 9 -2.841 9.719 -0.292 1.00 0.00 N ATOM 173 CA ARG A 9 -2.030 10.904 -0.478 1.00 0.00 C ATOM 174 C ARG A 9 -0.734 10.712 0.285 1.00 0.00 C ATOM 175 O ARG A 9 -0.126 11.665 0.771 1.00 0.00 O ATOM 176 CB ARG A 9 -2.782 12.139 0.020 1.00 0.00 C ATOM 177 CG ARG A 9 -2.813 12.280 1.537 1.00 0.00 C ATOM 178 CD ARG A 9 -4.235 12.426 2.059 1.00 0.00 C ATOM 179 NE ARG A 9 -5.041 13.313 1.223 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.977 14.640 1.274 1.00 0.00 C ATOM 181 NH1 ARG A 9 -4.147 15.241 2.120 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.746 15.372 0.479 1.00 0.00 N ATOM 0 H ARG A 9 -2.629 9.204 0.562 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.812 11.056 -1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.320 13.029 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.806 12.102 -0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.345 11.407 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.225 13.149 1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.706 11.444 2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.208 12.814 3.077 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.691 12.889 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.554 14.684 2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.103 16.259 2.154 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.386 14.917 -0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.697 16.390 0.518 1.00 0.00 H new ATOM 196 N GLY A 10 -0.345 9.448 0.406 1.00 0.00 N ATOM 197 CA GLY A 10 0.842 9.103 1.133 1.00 0.00 C ATOM 198 C GLY A 10 1.942 8.555 0.257 1.00 0.00 C ATOM 199 O GLY A 10 2.852 9.290 -0.120 1.00 0.00 O ATOM 0 H GLY A 10 -0.844 8.654 0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.209 9.987 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.591 8.364 1.894 1.00 0.00 H new ATOM 203 N ILE A 11 1.855 7.261 -0.075 1.00 0.00 N ATOM 204 CA ILE A 11 2.863 6.612 -0.917 1.00 0.00 C ATOM 205 C ILE A 11 2.742 5.076 -0.884 1.00 0.00 C ATOM 206 O ILE A 11 3.702 4.357 -0.634 1.00 0.00 O ATOM 207 CB ILE A 11 4.310 7.081 -0.558 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.226 6.945 -1.773 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.908 6.354 0.641 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.994 5.671 -2.539 1.00 0.00 C ATOM 0 H ILE A 11 1.099 6.646 0.226 1.00 0.00 H new ATOM 0 HA ILE A 11 2.665 6.927 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 11 4.230 8.129 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.071 7.796 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.265 6.982 -1.445 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.913 6.731 0.831 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.284 6.525 1.518 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.955 5.285 0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.673 5.630 -3.391 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.177 4.816 -1.888 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.964 5.643 -2.894 1.00 0.00 H new ATOM 222 N TYR A 12 1.546 4.605 -1.201 1.00 0.00 N ATOM 223 CA TYR A 12 1.212 3.175 -1.280 1.00 0.00 C ATOM 224 C TYR A 12 1.783 2.317 -0.170 1.00 0.00 C ATOM 225 O TYR A 12 1.027 1.745 0.615 1.00 0.00 O ATOM 226 CB TYR A 12 1.590 2.636 -2.655 1.00 0.00 C ATOM 227 CG TYR A 12 0.608 3.085 -3.703 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.745 3.064 -3.426 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.019 3.562 -4.939 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.671 3.498 -4.337 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.096 4.005 -5.869 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.251 3.972 -5.562 1.00 0.00 C ATOM 233 OH TYR A 12 -2.177 4.410 -6.482 1.00 0.00 O ATOM 0 H TYR A 12 0.756 5.213 -1.417 1.00 0.00 H new ATOM 0 HA TYR A 12 0.134 3.109 -1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.591 2.977 -2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.622 1.547 -2.626 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.081 2.696 -2.468 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.072 3.588 -5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.724 3.469 -4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.426 4.374 -6.829 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.716 4.712 -7.292 1.00 0.00 H new ATOM 243 N TYR A 13 3.093 2.217 -0.100 1.00 0.00 N ATOM 244 CA TYR A 13 3.750 1.426 0.931 1.00 0.00 C ATOM 245 C TYR A 13 3.832 -0.045 0.535 1.00 0.00 C ATOM 246 O TYR A 13 4.909 -0.562 0.239 1.00 0.00 O ATOM 247 CB TYR A 13 3.043 1.563 2.294 1.00 0.00 C ATOM 248 CG TYR A 13 2.392 2.908 2.471 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.985 4.028 1.928 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.176 3.054 3.126 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.408 5.260 2.028 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.583 4.294 3.240 1.00 0.00 C ATOM 253 CZ TYR A 13 1.204 5.397 2.689 1.00 0.00 C ATOM 254 OH TYR A 13 0.616 6.633 2.799 1.00 0.00 O ATOM 0 H TYR A 13 3.733 2.676 -0.748 1.00 0.00 H new ATOM 0 HA TYR A 13 4.762 1.819 1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.288 0.782 2.389 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.767 1.405 3.093 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.928 3.928 1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.690 2.188 3.550 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.890 6.123 1.593 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.360 4.401 3.756 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.222 6.643 2.291 1.00 0.00 H new