USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.337 0.853 -0.510 1.00 0.00 N ATOM 244 CA ILE A 169 3.756 1.077 -0.254 1.00 0.00 C ATOM 245 C ILE A 169 4.002 1.541 1.176 1.00 0.00 C ATOM 246 O ILE A 169 5.032 1.233 1.767 1.00 0.00 O ATOM 247 CB ILE A 169 4.348 2.127 -1.212 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.398 3.313 -1.345 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.632 1.508 -2.572 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.101 4.632 -1.586 1.00 0.00 C ATOM 0 HA ILE A 169 4.247 0.118 -0.416 1.00 0.00 H new ATOM 0 HB ILE A 169 5.291 2.485 -0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 169 2.708 3.124 -2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 169 2.799 3.391 -0.438 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.050 2.265 -3.236 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.345 0.691 -2.458 1.00 0.00 H new ATOM 0 HG23 ILE A 169 3.705 1.124 -2.998 1.00 0.00 H new ATOM 0 HD11 ILE A 169 3.362 5.428 -1.670 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.771 4.845 -0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.678 4.574 -2.509 1.00 0.00 H new ATOM 262 N ILE A 170 3.051 2.288 1.717 1.00 0.00 N ATOM 263 CA ILE A 170 3.154 2.807 3.077 1.00 0.00 C ATOM 264 C ILE A 170 2.866 1.719 4.109 1.00 0.00 C ATOM 265 O ILE A 170 3.672 1.472 5.006 1.00 0.00 O ATOM 266 CB ILE A 170 2.188 3.988 3.295 1.00 0.00 C ATOM 267 CG1 ILE A 170 2.467 5.097 2.278 1.00 0.00 C ATOM 268 CG2 ILE A 170 2.308 4.523 4.717 1.00 0.00 C ATOM 269 CD1 ILE A 170 1.478 5.127 1.133 1.00 0.00 C ATOM 0 H ILE A 170 2.193 2.551 1.233 1.00 0.00 H new ATOM 0 HA ILE A 170 4.178 3.156 3.210 1.00 0.00 H new ATOM 0 HB ILE A 170 1.168 3.632 3.149 1.00 0.00 H new ATOM 0 HG12 ILE A 170 2.450 6.060 2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 170 3.472 4.967 1.877 1.00 0.00 H new ATOM 0 HG21 ILE A 170 1.618 5.356 4.852 1.00 0.00 H new ATOM 0 HG22 ILE A 170 2.063 3.731 5.425 1.00 0.00 H new ATOM 0 HG23 ILE A 170 3.328 4.864 4.892 1.00 0.00 H new ATOM 0 HD11 ILE A 170 1.736 5.937 0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 170 1.511 4.178 0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 170 0.473 5.288 1.524 1.00 0.00 H new ATOM 281 N LEU A 171 1.713 1.072 3.979 1.00 0.00 N ATOM 282 CA LEU A 171 1.326 0.011 4.904 1.00 0.00 C ATOM 283 C LEU A 171 2.241 -1.197 4.743 1.00 0.00 C ATOM 284 O LEU A 171 2.824 -1.684 5.710 1.00 0.00 O ATOM 285 CB LEU A 171 -0.128 -0.399 4.665 1.00 0.00 C ATOM 286 CG LEU A 171 -1.155 0.721 4.843 1.00 0.00 C ATOM 287 CD1 LEU A 171 -2.465 0.356 4.162 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.380 1.006 6.321 1.00 0.00 C ATOM 0 H LEU A 171 1.031 1.262 3.245 1.00 0.00 H new ATOM 0 HA LEU A 171 1.423 0.390 5.921 1.00 0.00 H new ATOM 0 HB2 LEU A 171 -0.216 -0.794 3.653 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.377 -1.211 5.348 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.766 1.625 4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -3.184 1.164 4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -2.291 0.202 3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -2.861 -0.560 4.601 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.113 1.805 6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.748 0.106 6.813 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.440 1.311 6.780 1.00 0.00 H new ATOM 300 N ASP A 172 2.363 -1.671 3.507 1.00 0.00 N ATOM 301 CA ASP A 172 3.206 -2.817 3.198 1.00 0.00 C ATOM 302 C ASP A 172 4.691 -2.452 3.228 1.00 0.00 C ATOM 303 O ASP A 172 5.541 -3.283 2.911 1.00 0.00 O ATOM 304 CB ASP A 172 2.841 -3.392 1.828 1.00 0.00 C ATOM 305 CG ASP A 172 3.195 -4.862 1.705 1.00 0.00 C ATOM 306 OD1 ASP A 172 3.345 -5.527 2.750 1.00 0.00 O ATOM 307 OD2 ASP A 172 3.322 -5.347 0.560 1.00 0.00 O ATOM 0 H ASP A 172 1.884 -1.274 2.699 1.00 0.00 H new ATOM 0 HA ASP A 172 3.029 -3.570 3.966 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.773 -3.263 1.656 1.00 0.00 H new ATOM 0 HB3 ASP A 172 3.359 -2.830 1.051 1.00 0.00 H new ATOM 312 N ALA A 173 5.011 -1.218 3.625 1.00 0.00 N ATOM 313 CA ALA A 173 6.402 -0.798 3.701 1.00 0.00 C ATOM 314 C ALA A 173 7.063 -1.538 4.850 1.00 0.00 C ATOM 315 O ALA A 173 8.035 -2.270 4.666 1.00 0.00 O ATOM 316 CB ALA A 173 6.503 0.708 3.906 1.00 0.00 C ATOM 0 H ALA A 173 4.333 -0.505 3.894 1.00 0.00 H new ATOM 0 HA ALA A 173 6.908 -1.035 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.552 0.998 3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.027 1.222 3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.002 0.983 4.834 1.00 0.00 H new ATOM 322 N GLY A 174 6.482 -1.374 6.028 1.00 0.00 N ATOM 323 CA GLY A 174 6.960 -2.056 7.203 1.00 0.00 C ATOM 324 C GLY A 174 5.802 -2.677 7.945 1.00 0.00 C ATOM 325 O GLY A 174 5.811 -2.775 9.167 1.00 0.00 O ATOM 0 H GLY A 174 5.676 -0.770 6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.677 -2.827 6.920 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.485 -1.355 7.852 1.00 0.00 H new ATOM 329 N TYR A 175 4.783 -3.063 7.183 1.00 0.00 N ATOM 330 CA TYR A 175 3.574 -3.647 7.729 1.00 0.00 C ATOM 331 C TYR A 175 2.812 -2.593 8.508 1.00 0.00 C ATOM 332 O TYR A 175 1.748 -2.134 8.093 1.00 0.00 O ATOM 333 CB TYR A 175 3.900 -4.858 8.610 1.00 0.00 C ATOM 334 CG TYR A 175 2.776 -5.270 9.537 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.561 -5.718 9.033 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.931 -5.209 10.916 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.534 -6.094 9.876 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.909 -5.584 11.766 1.00 0.00 C ATOM 339 CZ TYR A 175 0.713 -6.026 11.242 1.00 0.00 C ATOM 340 OH TYR A 175 -0.308 -6.400 12.086 1.00 0.00 O ATOM 0 H TYR A 175 4.778 -2.977 6.167 1.00 0.00 H new ATOM 0 HA TYR A 175 2.948 -4.001 6.910 1.00 0.00 H new ATOM 0 HB2 TYR A 175 4.155 -5.702 7.969 1.00 0.00 H new ATOM 0 HB3 TYR A 175 4.784 -4.632 9.206 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.418 -5.773 7.964 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.866 -4.863 11.330 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.404 -6.439 9.468 1.00 0.00 H new ATOM 0 HE2 TYR A 175 2.046 -5.531 12.836 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.019 -6.293 13.016 1.00 0.00 H new ATOM 350 N PHE A 176 3.384 -2.205 9.624 1.00 0.00 N ATOM 351 CA PHE A 176 2.796 -1.186 10.477 1.00 0.00 C ATOM 352 C PHE A 176 3.875 -0.437 11.257 1.00 0.00 C ATOM 353 O PHE A 176 3.566 0.449 12.052 1.00 0.00 O ATOM 354 CB PHE A 176 1.788 -1.819 11.441 1.00 0.00 C ATOM 355 CG PHE A 176 1.159 -0.837 12.391 1.00 0.00 C ATOM 356 CD1 PHE A 176 0.727 0.401 11.945 1.00 0.00 C ATOM 357 CD2 PHE A 176 1.000 -1.156 13.731 1.00 0.00 C ATOM 358 CE1 PHE A 176 0.148 1.304 12.817 1.00 0.00 C ATOM 359 CE2 PHE A 176 0.422 -0.257 14.607 1.00 0.00 C ATOM 360 CZ PHE A 176 -0.003 0.974 14.150 1.00 0.00 C ATOM 0 H PHE A 176 4.267 -2.582 9.969 1.00 0.00 H new ATOM 0 HA PHE A 176 2.276 -0.469 9.842 1.00 0.00 H new ATOM 0 HB2 PHE A 176 1.002 -2.306 10.863 1.00 0.00 H new ATOM 0 HB3 PHE A 176 2.289 -2.597 12.016 1.00 0.00 H new ATOM 0 HD1 PHE A 176 0.844 0.664 10.904 1.00 0.00 H new ATOM 0 HD2 PHE A 176 1.332 -2.118 14.094 1.00 0.00 H new ATOM 0 HE1 PHE A 176 -0.186 2.266 12.457 1.00 0.00 H new ATOM 0 HE2 PHE A 176 0.303 -0.517 15.648 1.00 0.00 H new ATOM 0 HZ PHE A 176 -0.453 1.679 14.834 1.00 0.00 H new