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 38:sc= -0.352 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.484 1.871 -0.241 1.00 0.00 N ATOM 244 CA ILE A 169 3.713 1.135 -0.504 1.00 0.00 C ATOM 245 C ILE A 169 4.557 0.993 0.756 1.00 0.00 C ATOM 246 O ILE A 169 5.097 -0.072 1.034 1.00 0.00 O ATOM 247 CB ILE A 169 4.544 1.825 -1.609 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.488 0.820 -2.272 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.322 3.013 -1.057 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.570 0.303 -1.347 1.00 0.00 C ATOM 0 HA ILE A 169 3.425 0.140 -0.843 1.00 0.00 H new ATOM 0 HB ILE A 169 3.854 2.204 -2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.905 -0.023 -2.643 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.955 1.290 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.896 3.476 -1.859 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.626 3.742 -0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.001 2.672 -0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.201 -0.405 -1.885 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.178 1.137 -0.996 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.111 -0.196 -0.494 1.00 0.00 H new ATOM 262 N ILE A 170 4.672 2.083 1.499 1.00 0.00 N ATOM 263 CA ILE A 170 5.463 2.106 2.729 1.00 0.00 C ATOM 264 C ILE A 170 4.767 1.355 3.861 1.00 0.00 C ATOM 265 O ILE A 170 5.384 0.537 4.543 1.00 0.00 O ATOM 266 CB ILE A 170 5.744 3.549 3.188 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.253 4.391 2.017 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.752 3.553 4.328 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.192 5.278 1.404 1.00 0.00 C ATOM 0 H ILE A 170 4.225 2.972 1.273 1.00 0.00 H new ATOM 0 HA ILE A 170 6.406 1.609 2.499 1.00 0.00 H new ATOM 0 HB ILE A 170 4.814 3.988 3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.081 5.012 2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.649 3.728 1.248 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.941 4.579 4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.354 2.984 5.168 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.684 3.099 3.991 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.624 5.846 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.374 4.662 1.031 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.812 5.966 2.159 1.00 0.00 H new ATOM 281 N LEU A 171 3.483 1.631 4.058 1.00 0.00 N ATOM 282 CA LEU A 171 2.719 0.969 5.109 1.00 0.00 C ATOM 283 C LEU A 171 2.589 -0.519 4.797 1.00 0.00 C ATOM 284 O LEU A 171 2.987 -1.372 5.589 1.00 0.00 O ATOM 285 CB LEU A 171 1.333 1.615 5.240 1.00 0.00 C ATOM 286 CG LEU A 171 0.255 0.744 5.897 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.535 1.547 6.920 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.673 0.159 4.843 1.00 0.00 C ATOM 0 H LEU A 171 2.951 2.305 3.507 1.00 0.00 H new ATOM 0 HA LEU A 171 3.244 1.082 6.058 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.433 2.534 5.817 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.989 1.899 4.246 1.00 0.00 H new ATOM 0 HG LEU A 171 0.748 -0.078 6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.294 0.911 7.374 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.140 1.915 7.693 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.017 2.391 6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.432 -0.456 5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.157 0.968 4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.096 -0.454 4.150 1.00 0.00 H new ATOM 300 N ASP A 172 2.038 -0.813 3.627 1.00 0.00 N ATOM 301 CA ASP A 172 1.856 -2.186 3.176 1.00 0.00 C ATOM 302 C ASP A 172 3.177 -2.812 2.721 1.00 0.00 C ATOM 303 O ASP A 172 3.193 -3.939 2.229 1.00 0.00 O ATOM 304 CB ASP A 172 0.833 -2.237 2.040 1.00 0.00 C ATOM 305 CG ASP A 172 -0.176 -3.354 2.222 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.176 -3.138 2.938 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.035 -4.444 1.651 1.00 0.00 O ATOM 0 H ASP A 172 1.706 -0.110 2.967 1.00 0.00 H new ATOM 0 HA ASP A 172 1.486 -2.766 4.022 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.309 -1.283 1.983 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.353 -2.372 1.092 1.00 0.00 H new ATOM 312 N ALA A 173 4.287 -2.089 2.892 1.00 0.00 N ATOM 313 CA ALA A 173 5.590 -2.610 2.497 1.00 0.00 C ATOM 314 C ALA A 173 6.014 -3.699 3.468 1.00 0.00 C ATOM 315 O ALA A 173 6.141 -4.868 3.102 1.00 0.00 O ATOM 316 CB ALA A 173 6.634 -1.501 2.468 1.00 0.00 C ATOM 0 H ALA A 173 4.307 -1.153 3.297 1.00 0.00 H new ATOM 0 HA ALA A 173 5.510 -3.026 1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.597 -1.916 2.170 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.332 -0.736 1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.721 -1.057 3.460 1.00 0.00 H new ATOM 322 N GLY A 174 6.202 -3.300 4.718 1.00 0.00 N ATOM 323 CA GLY A 174 6.576 -4.238 5.754 1.00 0.00 C ATOM 324 C GLY A 174 5.460 -4.420 6.764 1.00 0.00 C ATOM 325 O GLY A 174 5.505 -5.332 7.589 1.00 0.00 O ATOM 0 H GLY A 174 6.101 -2.335 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.822 -5.200 5.304 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.474 -3.884 6.261 1.00 0.00 H new ATOM 329 N TYR A 175 4.455 -3.541 6.692 1.00 0.00 N ATOM 330 CA TYR A 175 3.305 -3.582 7.592 1.00 0.00 C ATOM 331 C TYR A 175 3.705 -3.224 9.023 1.00 0.00 C ATOM 332 O TYR A 175 3.085 -2.367 9.651 1.00 0.00 O ATOM 333 CB TYR A 175 2.645 -4.962 7.559 1.00 0.00 C ATOM 334 CG TYR A 175 1.607 -5.117 6.470 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.345 -4.550 6.597 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.888 -5.837 5.315 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.606 -4.694 5.605 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.943 -5.986 4.318 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.302 -5.412 4.468 1.00 0.00 C ATOM 340 OH TYR A 175 -1.246 -5.559 3.477 1.00 0.00 O ATOM 0 H TYR A 175 4.419 -2.784 6.009 1.00 0.00 H new ATOM 0 HA TYR A 175 2.587 -2.839 7.245 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.416 -5.720 7.423 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.176 -5.153 8.524 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.103 -3.987 7.486 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.862 -6.288 5.195 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.582 -4.247 5.720 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.178 -6.549 3.427 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.755 -4.727 3.384 1.00 0.00 H new ATOM 350 N PHE A 176 4.743 -3.881 9.534 1.00 0.00 N ATOM 351 CA PHE A 176 5.220 -3.622 10.884 1.00 0.00 C ATOM 352 C PHE A 176 6.306 -2.546 10.879 1.00 0.00 C ATOM 353 O PHE A 176 6.736 -2.083 11.937 1.00 0.00 O ATOM 354 CB PHE A 176 5.762 -4.910 11.511 1.00 0.00 C ATOM 355 CG PHE A 176 4.884 -5.466 12.596 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.510 -5.530 12.429 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.434 -5.925 13.782 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.700 -6.042 13.425 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.628 -6.438 14.782 1.00 0.00 C ATOM 360 CZ PHE A 176 3.260 -6.496 14.603 1.00 0.00 C ATOM 0 H PHE A 176 5.268 -4.596 9.031 1.00 0.00 H new ATOM 0 HA PHE A 176 4.380 -3.263 11.479 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.882 -5.662 10.731 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.753 -4.716 11.921 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.067 -5.176 11.510 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.503 -5.882 13.927 1.00 0.00 H new ATOM 0 HE1 PHE A 176 1.630 -6.087 13.282 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.068 -6.793 15.702 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.629 -6.896 15.383 1.00 0.00 H new