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 2.108 2.735 -0.365 1.00 0.00 N ATOM 244 CA ILE A 169 2.897 1.536 -0.119 1.00 0.00 C ATOM 245 C ILE A 169 3.518 1.584 1.287 1.00 0.00 C ATOM 246 O ILE A 169 2.825 1.311 2.257 1.00 0.00 O ATOM 247 CB ILE A 169 3.977 1.334 -1.215 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.959 0.224 -0.822 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.713 2.637 -1.502 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.189 -0.794 -1.916 1.00 0.00 C ATOM 0 HA ILE A 169 2.232 0.673 -0.166 1.00 0.00 H new ATOM 0 HB ILE A 169 3.472 1.025 -2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.913 0.674 -0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.582 -0.286 0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.464 2.468 -2.273 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.002 3.388 -1.846 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.200 2.988 -0.592 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.894 -1.549 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.244 -1.272 -2.173 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.595 -0.296 -2.796 1.00 0.00 H new ATOM 262 N ILE A 170 4.806 1.947 1.385 1.00 0.00 N ATOM 263 CA ILE A 170 5.530 2.057 2.655 1.00 0.00 C ATOM 264 C ILE A 170 4.971 1.146 3.739 1.00 0.00 C ATOM 265 O ILE A 170 5.627 0.211 4.194 1.00 0.00 O ATOM 266 CB ILE A 170 5.523 3.507 3.177 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.923 4.478 2.063 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.458 3.648 4.370 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.757 5.251 1.487 1.00 0.00 C ATOM 0 H ILE A 170 5.379 2.175 0.572 1.00 0.00 H new ATOM 0 HA ILE A 170 6.550 1.742 2.438 1.00 0.00 H new ATOM 0 HB ILE A 170 4.512 3.753 3.502 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.658 5.182 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.409 3.920 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.441 4.678 4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.131 2.982 5.169 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.472 3.384 4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.115 5.919 0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.031 4.555 1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.284 5.837 2.275 1.00 0.00 H new ATOM 281 N LEU A 171 3.751 1.446 4.142 1.00 0.00 N ATOM 282 CA LEU A 171 3.068 0.678 5.182 1.00 0.00 C ATOM 283 C LEU A 171 2.713 -0.720 4.693 1.00 0.00 C ATOM 284 O LEU A 171 2.976 -1.711 5.368 1.00 0.00 O ATOM 285 CB LEU A 171 1.803 1.406 5.647 1.00 0.00 C ATOM 286 CG LEU A 171 0.828 1.814 4.541 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.173 0.700 4.270 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.106 3.099 4.920 1.00 0.00 C ATOM 0 H LEU A 171 3.204 2.220 3.766 1.00 0.00 H new ATOM 0 HA LEU A 171 3.752 0.582 6.025 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.275 0.764 6.353 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.101 2.302 6.192 1.00 0.00 H new ATOM 0 HG LEU A 171 1.397 1.991 3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.857 1.010 3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.359 -0.199 3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.738 0.490 5.178 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.584 3.377 4.124 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.450 2.945 5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.835 3.897 5.064 1.00 0.00 H new ATOM 300 N ASP A 172 2.117 -0.787 3.513 1.00 0.00 N ATOM 301 CA ASP A 172 1.725 -2.057 2.921 1.00 0.00 C ATOM 302 C ASP A 172 2.947 -2.859 2.480 1.00 0.00 C ATOM 303 O ASP A 172 2.824 -4.017 2.081 1.00 0.00 O ATOM 304 CB ASP A 172 0.796 -1.822 1.728 1.00 0.00 C ATOM 305 CG ASP A 172 -0.652 -1.661 2.151 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.032 -2.233 3.196 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.404 -0.963 1.441 1.00 0.00 O ATOM 0 H ASP A 172 1.893 0.029 2.943 1.00 0.00 H new ATOM 0 HA ASP A 172 1.194 -2.632 3.680 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.117 -0.930 1.190 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.879 -2.659 1.035 1.00 0.00 H new ATOM 312 N ALA A 173 4.127 -2.244 2.559 1.00 0.00 N ATOM 313 CA ALA A 173 5.356 -2.915 2.173 1.00 0.00 C ATOM 314 C ALA A 173 5.776 -3.908 3.248 1.00 0.00 C ATOM 315 O ALA A 173 5.894 -5.106 2.991 1.00 0.00 O ATOM 316 CB ALA A 173 6.463 -1.902 1.921 1.00 0.00 C ATOM 0 H ALA A 173 4.252 -1.286 2.886 1.00 0.00 H new ATOM 0 HA ALA A 173 5.175 -3.461 1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.375 -2.424 1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.163 -1.227 1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.328 2.830 1.00 0.00 H new ATOM 322 N GLY A 174 5.980 -3.403 4.462 1.00 0.00 N ATOM 323 CA GLY A 174 6.363 -4.259 5.566 1.00 0.00 C ATOM 324 C GLY A 174 5.248 -4.377 6.587 1.00 0.00 C ATOM 325 O GLY A 174 5.108 -5.404 7.252 1.00 0.00 O ATOM 0 H GLY A 174 5.886 -2.415 4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.619 -5.249 5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.257 -3.859 6.045 1.00 0.00 H new ATOM 329 N TYR A 175 4.452 -3.315 6.708 1.00 0.00 N ATOM 330 CA TYR A 175 3.332 -3.276 7.648 1.00 0.00 C ATOM 331 C TYR A 175 3.811 -3.082 9.086 1.00 0.00 C ATOM 332 O TYR A 175 3.173 -2.378 9.867 1.00 0.00 O ATOM 333 CB TYR A 175 2.489 -4.549 7.538 1.00 0.00 C ATOM 334 CG TYR A 175 1.004 -4.284 7.432 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.484 -3.561 6.367 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.124 -4.755 8.399 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.873 -3.314 6.268 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.232 -4.514 8.306 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.726 -3.792 7.240 1.00 0.00 C ATOM 340 OH TYR A 175 -3.076 -3.549 7.144 1.00 0.00 O ATOM 0 H TYR A 175 4.564 -2.462 6.160 1.00 0.00 H new ATOM 0 HA TYR A 175 2.713 -2.419 7.383 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.812 -5.114 6.664 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.677 -5.176 8.410 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.150 -3.186 5.604 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.507 -5.319 9.237 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.263 -2.750 5.434 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.903 -4.889 9.065 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.537 -3.955 7.908 1.00 0.00 H new ATOM 350 N PHE A 176 4.940 -3.691 9.430 1.00 0.00 N ATOM 351 CA PHE A 176 5.495 -3.559 10.770 1.00 0.00 C ATOM 352 C PHE A 176 6.474 -2.389 10.823 1.00 0.00 C ATOM 353 O PHE A 176 7.101 -2.135 11.851 1.00 0.00 O ATOM 354 CB PHE A 176 6.199 -4.854 11.184 1.00 0.00 C ATOM 355 CG PHE A 176 5.904 -5.283 12.594 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.856 -4.355 13.623 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.679 -6.617 12.890 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.588 -4.752 14.920 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.411 -7.020 14.184 1.00 0.00 C ATOM 360 CZ PHE A 176 5.366 -6.086 15.201 1.00 0.00 C ATOM 0 H PHE A 176 5.487 -4.279 8.801 1.00 0.00 H new ATOM 0 HA PHE A 176 4.679 -3.366 11.467 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.902 -5.651 10.502 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.275 -4.723 11.072 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.030 -3.311 13.409 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.713 -7.352 12.099 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.552 -4.020 15.713 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.237 -8.064 14.400 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.158 -6.398 16.214 1.00 0.00 H new