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 2.241 2.009 -0.387 1.00 0.00 N ATOM 244 CA ILE A 169 3.306 1.085 -0.760 1.00 0.00 C ATOM 245 C ILE A 169 4.261 0.864 0.400 1.00 0.00 C ATOM 246 O ILE A 169 4.722 -0.248 0.649 1.00 0.00 O ATOM 247 CB ILE A 169 4.118 1.631 -1.954 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.930 0.509 -2.602 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.038 2.771 -1.512 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.087 -0.464 -3.398 1.00 0.00 C ATOM 0 HA ILE A 169 2.831 0.143 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 169 3.419 2.026 -2.691 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.682 0.948 -3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.465 -0.037 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.600 3.139 -2.371 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.439 3.581 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.731 2.406 -0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.728 -1.233 -3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.352 -0.930 -2.742 1.00 0.00 H new ATOM 0 HD13 ILE A 169 3.573 0.070 -4.197 1.00 0.00 H new ATOM 262 N ILE A 170 4.569 1.954 1.075 1.00 0.00 N ATOM 263 CA ILE A 170 5.494 1.954 2.193 1.00 0.00 C ATOM 264 C ILE A 170 4.890 1.336 3.451 1.00 0.00 C ATOM 265 O ILE A 170 5.539 0.541 4.131 1.00 0.00 O ATOM 266 CB ILE A 170 5.966 3.381 2.486 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.761 4.255 2.834 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.730 3.934 1.289 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.925 5.723 2.490 1.00 0.00 C ATOM 0 H ILE A 170 4.181 2.873 0.862 1.00 0.00 H new ATOM 0 HA ILE A 170 6.344 1.336 1.905 1.00 0.00 H new ATOM 0 HB ILE A 170 6.644 3.378 3.339 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.886 3.869 2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.560 4.166 3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.062 4.949 1.507 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.597 3.304 1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.079 3.945 0.415 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.023 6.266 2.771 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.778 6.131 3.033 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.093 5.829 1.418 1.00 0.00 H new ATOM 281 N LEU A 171 3.648 1.693 3.762 1.00 0.00 N ATOM 282 CA LEU A 171 2.984 1.146 4.941 1.00 0.00 C ATOM 283 C LEU A 171 2.779 -0.352 4.770 1.00 0.00 C ATOM 284 O LEU A 171 3.264 -1.154 5.567 1.00 0.00 O ATOM 285 CB LEU A 171 1.633 1.833 5.173 1.00 0.00 C ATOM 286 CG LEU A 171 0.808 1.280 6.343 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.039 0.039 5.916 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.703 0.970 7.536 1.00 0.00 C ATOM 0 H LEU A 171 3.086 2.351 3.222 1.00 0.00 H new ATOM 0 HA LEU A 171 3.617 1.329 5.809 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.809 2.895 5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.041 1.751 4.262 1.00 0.00 H new ATOM 0 HG LEU A 171 0.090 2.043 6.644 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.540 -0.338 6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.635 0.292 5.098 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.740 -0.727 5.585 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.097 0.579 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.448 0.227 7.249 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.206 1.881 7.860 1.00 0.00 H new ATOM 300 N ASP A 172 2.068 -0.716 3.711 1.00 0.00 N ATOM 301 CA ASP A 172 1.802 -2.113 3.401 1.00 0.00 C ATOM 302 C ASP A 172 3.040 -2.808 2.834 1.00 0.00 C ATOM 303 O ASP A 172 2.971 -3.970 2.433 1.00 0.00 O ATOM 304 CB ASP A 172 0.642 -2.226 2.412 1.00 0.00 C ATOM 305 CG ASP A 172 -0.706 -2.038 3.079 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.128 -2.943 3.829 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.340 -0.988 2.850 1.00 0.00 O ATOM 0 H ASP A 172 1.662 -0.056 3.047 1.00 0.00 H new ATOM 0 HA ASP A 172 1.532 -2.612 4.332 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.763 -1.479 1.627 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.673 -3.203 1.930 1.00 0.00 H new ATOM 312 N ALA A 173 4.177 -2.108 2.809 1.00 0.00 N ATOM 313 CA ALA A 173 5.408 -2.696 2.300 1.00 0.00 C ATOM 314 C ALA A 173 5.897 -3.745 3.285 1.00 0.00 C ATOM 315 O ALA A 173 6.057 -4.917 2.945 1.00 0.00 O ATOM 316 CB ALA A 173 6.472 -1.627 2.090 1.00 0.00 C ATOM 0 H ALA A 173 4.266 -1.145 3.132 1.00 0.00 H new ATOM 0 HA ALA A 173 5.211 -3.163 1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.383 -2.090 1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.111 -0.891 1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.685 -1.134 3.039 1.00 0.00 H new ATOM 322 N GLY A 174 6.090 -3.310 4.522 1.00 0.00 N ATOM 323 CA GLY A 174 6.511 -4.206 5.576 1.00 0.00 C ATOM 324 C GLY A 174 5.402 -4.398 6.592 1.00 0.00 C ATOM 325 O GLY A 174 5.330 -5.426 7.265 1.00 0.00 O ATOM 0 H GLY A 174 5.960 -2.342 4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.792 -5.169 5.150 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.397 -3.805 6.069 1.00 0.00 H new ATOM 329 N TYR A 175 4.528 -3.393 6.694 1.00 0.00 N ATOM 330 CA TYR A 175 3.397 -3.423 7.619 1.00 0.00 C ATOM 331 C TYR A 175 3.849 -3.257 9.067 1.00 0.00 C ATOM 332 O TYR A 175 3.211 -2.550 9.846 1.00 0.00 O ATOM 333 CB TYR A 175 2.603 -4.723 7.462 1.00 0.00 C ATOM 334 CG TYR A 175 1.116 -4.572 7.717 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.612 -3.475 8.409 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.217 -5.530 7.265 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.743 -3.339 8.642 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.140 -5.400 7.494 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.614 -4.304 8.183 1.00 0.00 C ATOM 340 OH TYR A 175 -2.965 -4.172 8.415 1.00 0.00 O ATOM 0 H TYR A 175 4.586 -2.539 6.139 1.00 0.00 H new ATOM 0 HA TYR A 175 2.751 -2.581 7.369 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.751 -5.107 6.453 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.005 -5.468 8.149 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.291 -2.717 8.770 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.584 -6.391 6.726 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.118 -2.481 9.181 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.826 -6.153 7.135 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.440 -4.936 8.026 1.00 0.00 H new ATOM 350 N PHE A 176 4.953 -3.899 9.426 1.00 0.00 N ATOM 351 CA PHE A 176 5.477 -3.805 10.778 1.00 0.00 C ATOM 352 C PHE A 176 6.460 -2.643 10.894 1.00 0.00 C ATOM 353 O PHE A 176 7.106 -2.465 11.925 1.00 0.00 O ATOM 354 CB PHE A 176 6.167 -5.110 11.166 1.00 0.00 C ATOM 355 CG PHE A 176 5.218 -6.173 11.639 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.238 -5.879 12.573 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.308 -7.465 11.149 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.363 -6.856 13.008 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.436 -8.447 11.582 1.00 0.00 C ATOM 360 CZ PHE A 176 3.462 -8.141 12.512 1.00 0.00 C ATOM 0 H PHE A 176 5.501 -4.489 8.800 1.00 0.00 H new ATOM 0 HA PHE A 176 4.644 -3.626 11.458 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.723 -5.487 10.307 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.894 -4.907 11.953 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.157 -4.876 12.965 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.067 -7.708 10.421 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.602 -6.615 13.735 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.517 -9.452 11.194 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.779 -8.906 12.851 1.00 0.00 H new