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 2.652 2.719 0.441 1.00 0.00 N ATOM 244 CA ILE A 169 3.405 1.581 -0.071 1.00 0.00 C ATOM 245 C ILE A 169 4.395 1.078 0.972 1.00 0.00 C ATOM 246 O ILE A 169 4.656 -0.118 1.076 1.00 0.00 O ATOM 247 CB ILE A 169 4.166 1.962 -1.361 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.328 0.739 -2.263 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.523 2.579 -1.041 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.040 1.039 -3.565 1.00 0.00 C ATOM 0 HA ILE A 169 2.693 0.788 -0.300 1.00 0.00 H new ATOM 0 HB ILE A 169 3.578 2.711 -1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.882 -0.029 -1.724 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.343 0.327 -2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.034 2.836 -1.969 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.381 3.479 -0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.125 1.863 -0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.120 0.126 -4.155 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.476 1.785 -4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.038 1.423 -3.354 1.00 0.00 H new ATOM 262 N ILE A 170 4.936 2.017 1.733 1.00 0.00 N ATOM 263 CA ILE A 170 5.905 1.712 2.778 1.00 0.00 C ATOM 264 C ILE A 170 5.237 1.018 3.958 1.00 0.00 C ATOM 265 O ILE A 170 5.763 0.042 4.494 1.00 0.00 O ATOM 266 CB ILE A 170 6.608 2.991 3.274 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.027 3.873 2.091 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.815 2.637 4.131 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.753 3.124 0.993 1.00 0.00 C ATOM 0 H ILE A 170 4.718 3.009 1.645 1.00 0.00 H new ATOM 0 HA ILE A 170 6.647 1.043 2.343 1.00 0.00 H new ATOM 0 HB ILE A 170 5.903 3.554 3.886 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.139 4.344 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.670 4.674 2.457 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.299 3.552 4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.491 2.054 4.993 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.520 2.051 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.016 3.816 0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.660 2.675 1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.106 2.341 0.598 1.00 0.00 H new ATOM 281 N LEU A 171 4.066 1.509 4.349 1.00 0.00 N ATOM 282 CA LEU A 171 3.327 0.908 5.449 1.00 0.00 C ATOM 283 C LEU A 171 2.882 -0.490 5.039 1.00 0.00 C ATOM 284 O LEU A 171 3.163 -1.474 5.721 1.00 0.00 O ATOM 285 CB LEU A 171 2.119 1.785 5.824 1.00 0.00 C ATOM 286 CG LEU A 171 0.804 1.041 6.080 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.951 0.078 7.248 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.324 2.029 6.341 1.00 0.00 C ATOM 0 H LEU A 171 3.612 2.317 3.923 1.00 0.00 H new ATOM 0 HA LEU A 171 3.967 0.835 6.328 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.372 2.354 6.719 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.956 2.506 5.023 1.00 0.00 H new ATOM 0 HG LEU A 171 0.558 0.463 5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.006 -0.440 7.413 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.730 -0.650 7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.222 0.634 8.146 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.251 1.484 6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.083 2.634 7.215 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.447 2.678 5.474 1.00 0.00 H new ATOM 300 N ASP A 172 2.206 -0.560 3.898 1.00 0.00 N ATOM 301 CA ASP A 172 1.736 -1.826 3.354 1.00 0.00 C ATOM 302 C ASP A 172 2.891 -2.626 2.748 1.00 0.00 C ATOM 303 O ASP A 172 2.688 -3.731 2.245 1.00 0.00 O ATOM 304 CB ASP A 172 0.660 -1.580 2.295 1.00 0.00 C ATOM 305 CG ASP A 172 -0.486 -0.737 2.820 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.991 -1.043 3.922 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.879 0.227 2.131 1.00 0.00 O ATOM 0 H ASP A 172 1.970 0.253 3.329 1.00 0.00 H new ATOM 0 HA ASP A 172 1.308 -2.406 4.171 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.108 -1.084 1.434 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.273 -2.537 1.945 1.00 0.00 H new ATOM 312 N ALA A 173 4.105 -2.071 2.802 1.00 0.00 N ATOM 313 CA ALA A 173 5.273 -2.751 2.259 1.00 0.00 C ATOM 314 C ALA A 173 5.664 -3.910 3.165 1.00 0.00 C ATOM 315 O ALA A 173 5.646 -5.072 2.757 1.00 0.00 O ATOM 316 CB ALA A 173 6.439 -1.783 2.109 1.00 0.00 C ATOM 0 H ALA A 173 4.299 -1.158 3.214 1.00 0.00 H new ATOM 0 HA ALA A 173 5.022 -3.138 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.301 -2.312 1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.157 -0.975 1.434 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.695 -1.368 3.084 1.00 0.00 H new ATOM 322 N GLY A 174 5.994 -3.579 4.407 1.00 0.00 N ATOM 323 CA GLY A 174 6.362 -4.589 5.379 1.00 0.00 C ATOM 324 C GLY A 174 5.296 -4.748 6.446 1.00 0.00 C ATOM 325 O GLY A 174 5.243 -5.766 7.138 1.00 0.00 O ATOM 0 H GLY A 174 6.013 -2.622 4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.518 -5.542 4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.309 -4.318 5.846 1.00 0.00 H new ATOM 329 N TYR A 175 4.437 -3.733 6.572 1.00 0.00 N ATOM 330 CA TYR A 175 3.348 -3.737 7.549 1.00 0.00 C ATOM 331 C TYR A 175 3.841 -3.393 8.957 1.00 0.00 C ATOM 332 O TYR A 175 3.099 -2.821 9.755 1.00 0.00 O ATOM 333 CB TYR A 175 2.636 -5.094 7.563 1.00 0.00 C ATOM 334 CG TYR A 175 1.130 -4.989 7.638 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.411 -4.315 6.659 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.427 -5.564 8.689 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.966 -4.218 6.725 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.950 -5.472 8.762 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.641 -4.798 7.777 1.00 0.00 C ATOM 340 OH TYR A 175 -3.013 -4.705 7.846 1.00 0.00 O ATOM 0 H TYR A 175 4.477 -2.889 6.001 1.00 0.00 H new ATOM 0 HA TYR A 175 2.642 -2.965 7.243 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.909 -5.647 6.664 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.994 -5.673 8.414 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.937 -3.859 5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.966 -6.092 9.462 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.510 -3.690 5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.482 -5.925 9.586 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.332 -5.168 8.648 1.00 0.00 H new ATOM 350 N PHE A 176 5.091 -3.733 9.259 1.00 0.00 N ATOM 351 CA PHE A 176 5.661 -3.445 10.571 1.00 0.00 C ATOM 352 C PHE A 176 6.434 -2.124 10.548 1.00 0.00 C ATOM 353 O PHE A 176 6.981 -1.697 11.565 1.00 0.00 O ATOM 354 CB PHE A 176 6.562 -4.608 11.022 1.00 0.00 C ATOM 355 CG PHE A 176 7.991 -4.222 11.300 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.846 -3.885 10.262 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.475 -4.198 12.598 1.00 0.00 C ATOM 358 CE1 PHE A 176 10.158 -3.532 10.514 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.787 -3.845 12.856 1.00 0.00 C ATOM 360 CZ PHE A 176 10.629 -3.511 11.813 1.00 0.00 C ATOM 0 H PHE A 176 5.726 -4.206 8.616 1.00 0.00 H new ATOM 0 HA PHE A 176 4.849 -3.340 11.291 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.137 -5.051 11.923 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.551 -5.379 10.252 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.483 -3.899 9.245 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.821 -4.458 13.417 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.815 -3.273 9.697 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.153 -3.830 13.872 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.654 -3.234 12.012 1.00 0.00 H new