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 77:sc= 0.0145 USER MOD Single : A 13 TYR OH : rot 180:sc= -2.16! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.433 2.015 -0.829 1.00 0.00 N ATOM 115 CA VAL A 6 -3.942 2.648 0.372 1.00 0.00 C ATOM 116 C VAL A 6 -3.450 4.081 0.445 1.00 0.00 C ATOM 117 O VAL A 6 -4.156 4.968 0.913 1.00 0.00 O ATOM 118 CB VAL A 6 -3.433 1.925 1.635 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.545 1.792 2.664 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.838 0.561 1.299 1.00 0.00 C ATOM 0 HA VAL A 6 -5.030 2.606 0.330 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.637 2.533 2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.164 1.279 3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.901 2.783 2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.368 1.218 2.238 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.490 0.081 2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.599 -0.062 0.829 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.000 0.688 0.614 1.00 0.00 H new ATOM 130 N TYR A 7 -2.208 4.254 -0.007 1.00 0.00 N ATOM 131 CA TYR A 7 -1.486 5.525 -0.016 1.00 0.00 C ATOM 132 C TYR A 7 -2.353 6.757 0.191 1.00 0.00 C ATOM 133 O TYR A 7 -1.978 7.653 0.945 1.00 0.00 O ATOM 134 CB TYR A 7 -0.653 5.613 -1.293 1.00 0.00 C ATOM 135 CG TYR A 7 -1.196 6.466 -2.419 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.501 6.329 -2.883 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.377 7.406 -3.036 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.973 7.107 -3.923 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.843 8.188 -4.074 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.142 8.036 -4.513 1.00 0.00 C ATOM 141 OH TYR A 7 -2.608 8.813 -5.548 1.00 0.00 O ATOM 0 H TYR A 7 -1.658 3.485 -0.390 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.833 5.527 0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.333 5.994 -1.027 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.512 4.602 -1.674 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.155 5.603 -2.423 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.641 7.526 -2.697 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.988 6.988 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.194 8.915 -4.540 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.897 9.416 -5.850 1.00 0.00 H new ATOM 151 N TYR A 8 -3.504 6.788 -0.444 1.00 0.00 N ATOM 152 CA TYR A 8 -4.435 7.905 -0.308 1.00 0.00 C ATOM 153 C TYR A 8 -3.686 9.224 -0.095 1.00 0.00 C ATOM 154 O TYR A 8 -3.717 9.795 0.989 1.00 0.00 O ATOM 155 CB TYR A 8 -5.377 7.621 0.866 1.00 0.00 C ATOM 156 CG TYR A 8 -4.749 7.829 2.237 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.792 6.949 2.735 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.107 8.913 3.028 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.218 7.136 3.970 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.533 9.110 4.270 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.590 8.219 4.738 1.00 0.00 C ATOM 162 OH TYR A 8 -3.017 8.413 5.973 1.00 0.00 O ATOM 0 H TYR A 8 -3.827 6.048 -1.067 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.013 8.006 -1.226 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.252 8.265 0.779 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.730 6.592 0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.494 6.100 2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.846 9.613 2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.480 6.438 4.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.822 9.959 4.872 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.389 9.222 6.383 1.00 0.00 H new ATOM 172 N ARG A 9 -2.980 9.682 -1.122 1.00 0.00 N ATOM 173 CA ARG A 9 -2.192 10.906 -1.009 1.00 0.00 C ATOM 174 C ARG A 9 -1.037 10.662 -0.037 1.00 0.00 C ATOM 175 O ARG A 9 -0.559 11.575 0.637 1.00 0.00 O ATOM 176 CB ARG A 9 -3.079 12.085 -0.554 1.00 0.00 C ATOM 177 CG ARG A 9 -3.033 12.399 0.941 1.00 0.00 C ATOM 178 CD ARG A 9 -4.344 12.997 1.423 1.00 0.00 C ATOM 179 NE ARG A 9 -4.170 13.801 2.630 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.150 14.080 3.487 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.381 13.630 3.270 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.900 14.812 4.564 1.00 0.00 N ATOM 0 H ARG A 9 -2.936 9.230 -2.035 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.782 11.173 -1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.780 12.977 -1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.111 11.870 -0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.820 11.487 1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.218 13.094 1.143 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.771 13.616 0.634 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.056 12.196 1.621 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.241 14.171 2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.580 13.067 2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.127 13.847 3.931 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.957 15.161 4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.651 15.026 5.221 1.00 0.00 H new ATOM 196 N GLY A 10 -0.612 9.402 0.030 1.00 0.00 N ATOM 197 CA GLY A 10 0.459 9.007 0.921 1.00 0.00 C ATOM 198 C GLY A 10 1.716 8.588 0.187 1.00 0.00 C ATOM 199 O GLY A 10 2.541 9.426 -0.172 1.00 0.00 O ATOM 0 H GLY A 10 -0.999 8.640 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.694 9.837 1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.118 8.182 1.546 1.00 0.00 H new ATOM 203 N ILE A 11 1.857 7.283 -0.032 1.00 0.00 N ATOM 204 CA ILE A 11 3.027 6.743 -0.726 1.00 0.00 C ATOM 205 C ILE A 11 2.957 5.220 -0.848 1.00 0.00 C ATOM 206 O ILE A 11 3.778 4.497 -0.294 1.00 0.00 O ATOM 207 CB ILE A 11 4.352 7.178 -0.033 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.509 7.154 -1.035 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.694 6.357 1.209 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.333 6.126 -2.129 1.00 0.00 C ATOM 0 H ILE A 11 1.178 6.580 0.260 1.00 0.00 H new ATOM 0 HA ILE A 11 3.020 7.160 -1.733 1.00 0.00 H new ATOM 0 HB ILE A 11 4.194 8.198 0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.610 8.141 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.438 6.951 -0.502 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.629 6.717 1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.895 6.459 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.802 5.308 0.933 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.188 6.163 -2.804 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.262 5.132 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.421 6.341 -2.687 1.00 0.00 H new ATOM 222 N TYR A 12 1.972 4.749 -1.600 1.00 0.00 N ATOM 223 CA TYR A 12 1.748 3.319 -1.827 1.00 0.00 C ATOM 224 C TYR A 12 2.563 2.445 -0.878 1.00 0.00 C ATOM 225 O TYR A 12 3.735 2.162 -1.123 1.00 0.00 O ATOM 226 CB TYR A 12 2.048 2.965 -3.282 1.00 0.00 C ATOM 227 CG TYR A 12 1.091 3.619 -4.252 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.282 3.511 -4.074 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.558 4.347 -5.339 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.164 4.109 -4.952 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.681 4.948 -6.222 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.679 4.826 -6.025 1.00 0.00 C ATOM 233 OH TYR A 12 -1.555 5.424 -6.901 1.00 0.00 O ATOM 0 H TYR A 12 1.298 5.349 -2.075 1.00 0.00 H new ATOM 0 HA TYR A 12 0.698 3.115 -1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.067 3.269 -3.523 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.001 1.883 -3.405 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.666 2.950 -3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.622 4.445 -5.496 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.229 4.015 -4.799 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.059 5.511 -7.063 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.917 6.239 -6.496 1.00 0.00 H new ATOM 243 N TYR A 13 1.929 2.039 0.220 1.00 0.00 N ATOM 244 CA TYR A 13 2.588 1.215 1.224 1.00 0.00 C ATOM 245 C TYR A 13 2.342 -0.273 0.951 1.00 0.00 C ATOM 246 O TYR A 13 2.280 -0.694 -0.203 1.00 0.00 O ATOM 247 CB TYR A 13 2.094 1.591 2.627 1.00 0.00 C ATOM 248 CG TYR A 13 1.756 3.053 2.777 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.379 4.013 1.991 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.800 3.476 3.689 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.068 5.330 2.104 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.482 4.813 3.814 1.00 0.00 C ATOM 253 CZ TYR A 13 1.120 5.739 3.017 1.00 0.00 C ATOM 254 OH TYR A 13 0.810 7.073 3.136 1.00 0.00 O ATOM 0 H TYR A 13 0.959 2.269 0.435 1.00 0.00 H new ATOM 0 HA TYR A 13 3.661 1.399 1.170 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.211 0.997 2.864 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.861 1.327 3.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.127 3.706 1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.298 2.749 4.310 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.564 6.057 1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.261 5.131 4.531 1.00 0.00 H new ATOM 0 HH TYR A 13 0.122 7.189 3.824 1.00 0.00 H new