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 2.910 2.571 0.337 1.00 0.00 N ATOM 244 CA ILE A 169 4.111 1.843 -0.050 1.00 0.00 C ATOM 245 C ILE A 169 4.910 1.379 1.163 1.00 0.00 C ATOM 246 O ILE A 169 5.483 0.294 1.155 1.00 0.00 O ATOM 247 CB ILE A 169 5.022 2.695 -0.954 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.224 4.079 -0.344 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.429 2.807 -2.349 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.396 4.835 -0.931 1.00 0.00 C ATOM 0 HA ILE A 169 3.771 0.968 -0.604 1.00 0.00 H new ATOM 0 HB ILE A 169 5.993 2.206 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.316 4.665 -0.486 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.371 3.975 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.084 3.412 -2.975 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.329 1.812 -2.783 1.00 0.00 H new ATOM 0 HG23 ILE A 169 3.447 3.277 -2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.478 5.809 -0.450 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.313 4.270 -0.765 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.242 4.971 -2.001 1.00 0.00 H new ATOM 262 N ILE A 170 4.953 2.217 2.194 1.00 0.00 N ATOM 263 CA ILE A 170 5.692 1.911 3.420 1.00 0.00 C ATOM 264 C ILE A 170 4.897 1.005 4.354 1.00 0.00 C ATOM 265 O ILE A 170 5.402 -0.016 4.821 1.00 0.00 O ATOM 266 CB ILE A 170 6.078 3.197 4.172 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.609 4.246 3.193 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.109 2.893 5.247 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.640 3.710 2.222 1.00 0.00 C ATOM 0 H ILE A 170 4.481 3.121 2.207 1.00 0.00 H new ATOM 0 HA ILE A 170 6.596 1.386 3.113 1.00 0.00 H new ATOM 0 HB ILE A 170 5.188 3.599 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.773 4.659 2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.049 5.067 3.759 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.372 3.813 5.770 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.694 2.178 5.957 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.002 2.470 4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.969 4.512 1.561 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.495 3.323 2.776 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.199 2.909 1.629 1.00 0.00 H new ATOM 281 N LEU A 171 3.654 1.382 4.632 1.00 0.00 N ATOM 282 CA LEU A 171 2.806 0.587 5.517 1.00 0.00 C ATOM 283 C LEU A 171 2.575 -0.786 4.904 1.00 0.00 C ATOM 284 O LEU A 171 2.836 -1.812 5.530 1.00 0.00 O ATOM 285 CB LEU A 171 1.463 1.286 5.769 1.00 0.00 C ATOM 286 CG LEU A 171 0.937 2.144 4.613 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.548 1.898 4.393 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.198 3.619 4.885 1.00 0.00 C ATOM 0 H LEU A 171 3.213 2.224 4.262 1.00 0.00 H new ATOM 0 HA LEU A 171 3.313 0.477 6.476 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.717 0.527 6.003 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.563 1.918 6.651 1.00 0.00 H new ATOM 0 HG LEU A 171 1.469 1.859 3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.901 2.517 3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.711 0.847 4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.097 2.153 5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.819 4.215 4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.693 3.914 5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.270 3.785 4.991 1.00 0.00 H new ATOM 300 N ASP A 172 2.109 -0.791 3.664 1.00 0.00 N ATOM 301 CA ASP A 172 1.866 -2.031 2.940 1.00 0.00 C ATOM 302 C ASP A 172 3.184 -2.679 2.510 1.00 0.00 C ATOM 303 O ASP A 172 3.184 -3.753 1.906 1.00 0.00 O ATOM 304 CB ASP A 172 0.988 -1.767 1.715 1.00 0.00 C ATOM 305 CG ASP A 172 0.015 -2.900 1.449 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.057 -2.924 2.091 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.325 -3.763 0.603 1.00 0.00 O ATOM 0 H ASP A 172 1.891 0.054 3.136 1.00 0.00 H new ATOM 0 HA ASP A 172 1.347 -2.718 3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.432 -0.841 1.862 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.622 -1.623 0.840 1.00 0.00 H new ATOM 312 N ALA A 173 4.308 -2.030 2.825 1.00 0.00 N ATOM 313 CA ALA A 173 5.617 -2.563 2.470 1.00 0.00 C ATOM 314 C ALA A 173 5.947 -3.753 3.359 1.00 0.00 C ATOM 315 O ALA A 173 6.198 -4.858 2.878 1.00 0.00 O ATOM 316 CB ALA A 173 6.690 -1.489 2.607 1.00 0.00 C ATOM 0 H ALA A 173 4.334 -1.140 3.322 1.00 0.00 H new ATOM 0 HA ALA A 173 5.591 -2.890 1.430 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.660 -1.907 2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.457 -0.656 1.944 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.721 -1.135 3.638 1.00 0.00 H new ATOM 322 N GLY A 174 5.927 -3.513 4.664 1.00 0.00 N ATOM 323 CA GLY A 174 6.204 -4.562 5.627 1.00 0.00 C ATOM 324 C GLY A 174 5.141 -4.637 6.711 1.00 0.00 C ATOM 325 O GLY A 174 5.188 -5.515 7.573 1.00 0.00 O ATOM 0 H GLY A 174 5.722 -2.602 5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.264 -5.520 5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.177 -4.385 6.085 1.00 0.00 H new ATOM 329 N TYR A 175 4.178 -3.713 6.668 1.00 0.00 N ATOM 330 CA TYR A 175 3.094 -3.670 7.649 1.00 0.00 C ATOM 331 C TYR A 175 3.603 -3.238 9.021 1.00 0.00 C ATOM 332 O TYR A 175 3.110 -2.268 9.596 1.00 0.00 O ATOM 333 CB TYR A 175 2.403 -5.034 7.751 1.00 0.00 C ATOM 334 CG TYR A 175 0.932 -4.956 8.104 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.408 -3.850 8.764 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.068 -5.994 7.777 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.934 -3.781 9.087 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.275 -5.931 8.096 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.771 -4.824 8.750 1.00 0.00 C ATOM 340 OH TYR A 175 -3.107 -4.760 9.069 1.00 0.00 O ATOM 0 H TYR A 175 4.128 -2.981 5.959 1.00 0.00 H new ATOM 0 HA TYR A 175 2.370 -2.931 7.306 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.510 -5.556 6.800 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.915 -5.634 8.503 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.061 -3.031 9.029 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.452 -6.864 7.265 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.325 -2.915 9.600 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.933 -6.746 7.834 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.556 -5.575 8.761 1.00 0.00 H new ATOM 350 N PHE A 176 4.594 -3.956 9.544 1.00 0.00 N ATOM 351 CA PHE A 176 5.162 -3.631 10.847 1.00 0.00 C ATOM 352 C PHE A 176 6.362 -2.699 10.692 1.00 0.00 C ATOM 353 O PHE A 176 7.243 -2.655 11.550 1.00 0.00 O ATOM 354 CB PHE A 176 5.585 -4.907 11.576 1.00 0.00 C ATOM 355 CG PHE A 176 5.633 -4.754 13.071 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.505 -4.991 13.841 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.805 -4.374 13.706 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.545 -4.851 15.216 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.851 -4.231 15.080 1.00 0.00 C ATOM 360 CZ PHE A 176 5.719 -4.471 15.836 1.00 0.00 C ATOM 0 H PHE A 176 5.018 -4.763 9.087 1.00 0.00 H new ATOM 0 HA PHE A 176 4.398 -3.123 11.436 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.891 -5.708 11.323 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.568 -5.212 11.218 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.584 -5.288 13.361 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.693 -4.187 13.120 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.659 -5.039 15.804 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.770 -3.932 15.562 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.753 -4.362 16.910 1.00 0.00 H new