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 45:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.718 2.608 0.362 1.00 0.00 N ATOM 244 CA ILE A 169 3.886 1.811 0.005 1.00 0.00 C ATOM 245 C ILE A 169 4.662 1.379 1.245 1.00 0.00 C ATOM 246 O ILE A 169 5.048 0.220 1.378 1.00 0.00 O ATOM 247 CB ILE A 169 4.819 2.591 -0.948 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.745 1.630 -1.694 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.630 3.642 -0.198 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.035 0.792 -2.735 1.00 0.00 C ATOM 0 HA ILE A 169 3.524 0.919 -0.507 1.00 0.00 H new ATOM 0 HB ILE A 169 4.194 3.111 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.536 2.203 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.226 0.969 -0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.275 4.172 -0.899 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.954 4.351 0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.242 3.156 0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.753 0.134 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.262 0.192 -2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.577 1.445 -3.478 1.00 0.00 H new ATOM 262 N ILE A 170 4.887 2.330 2.141 1.00 0.00 N ATOM 263 CA ILE A 170 5.621 2.079 3.377 1.00 0.00 C ATOM 264 C ILE A 170 4.783 1.289 4.374 1.00 0.00 C ATOM 265 O ILE A 170 5.301 0.439 5.098 1.00 0.00 O ATOM 266 CB ILE A 170 6.074 3.398 4.038 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.825 4.267 3.027 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.945 3.115 5.254 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.978 5.374 2.437 1.00 0.00 C ATOM 0 H ILE A 170 4.568 3.293 2.034 1.00 0.00 H new ATOM 0 HA ILE A 170 6.498 1.492 3.105 1.00 0.00 H new ATOM 0 HB ILE A 170 5.190 3.941 4.372 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.696 4.706 3.513 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.196 3.634 2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.255 4.057 5.707 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.378 2.533 5.980 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.827 2.553 4.947 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.574 5.950 1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.121 4.941 1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.629 6.029 3.235 1.00 0.00 H new ATOM 281 N LEU A 171 3.486 1.567 4.405 1.00 0.00 N ATOM 282 CA LEU A 171 2.588 0.869 5.313 1.00 0.00 C ATOM 283 C LEU A 171 2.524 -0.604 4.938 1.00 0.00 C ATOM 284 O LEU A 171 2.918 -1.474 5.713 1.00 0.00 O ATOM 285 CB LEU A 171 1.192 1.490 5.267 1.00 0.00 C ATOM 286 CG LEU A 171 1.160 3.018 5.313 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.274 3.522 5.321 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.914 3.530 6.531 1.00 0.00 C ATOM 0 H LEU A 171 3.035 2.267 3.815 1.00 0.00 H new ATOM 0 HA LEU A 171 2.970 0.962 6.330 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.694 1.159 4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.612 1.104 6.105 1.00 0.00 H new ATOM 0 HG LEU A 171 1.652 3.400 4.419 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.277 4.611 5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.783 3.185 4.418 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.792 3.131 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.881 4.619 6.548 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.451 3.139 7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.951 3.199 6.482 1.00 0.00 H new ATOM 300 N ASP A 172 2.042 -0.871 3.731 1.00 0.00 N ATOM 301 CA ASP A 172 1.941 -2.234 3.226 1.00 0.00 C ATOM 302 C ASP A 172 3.303 -2.760 2.764 1.00 0.00 C ATOM 303 O ASP A 172 3.386 -3.841 2.181 1.00 0.00 O ATOM 304 CB ASP A 172 0.936 -2.304 2.074 1.00 0.00 C ATOM 305 CG ASP A 172 0.435 -3.714 1.827 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.181 -4.512 1.221 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.703 -4.020 2.241 1.00 0.00 O ATOM 0 H ASP A 172 1.713 -0.157 3.081 1.00 0.00 H new ATOM 0 HA ASP A 172 1.592 -2.865 4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.089 -1.654 2.295 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.402 -1.923 1.165 1.00 0.00 H new ATOM 312 N ALA A 173 4.371 -2.005 3.032 1.00 0.00 N ATOM 313 CA ALA A 173 5.708 -2.431 2.644 1.00 0.00 C ATOM 314 C ALA A 173 6.133 -3.596 3.523 1.00 0.00 C ATOM 315 O ALA A 173 6.395 -4.699 3.044 1.00 0.00 O ATOM 316 CB ALA A 173 6.699 -1.283 2.777 1.00 0.00 C ATOM 0 H ALA A 173 4.333 -1.105 3.511 1.00 0.00 H new ATOM 0 HA ALA A 173 5.694 -2.745 1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.692 -1.623 2.482 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.391 -0.460 2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.725 -0.943 3.812 1.00 0.00 H new ATOM 322 N GLY A 174 6.158 -3.337 4.822 1.00 0.00 N ATOM 323 CA GLY A 174 6.501 -4.356 5.789 1.00 0.00 C ATOM 324 C GLY A 174 5.396 -4.533 6.815 1.00 0.00 C ATOM 325 O GLY A 174 5.491 -5.383 7.700 1.00 0.00 O ATOM 0 H GLY A 174 5.943 -2.426 5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.680 -5.301 5.277 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.429 -4.085 6.293 1.00 0.00 H new ATOM 329 N TYR A 175 4.341 -3.721 6.680 1.00 0.00 N ATOM 330 CA TYR A 175 3.190 -3.760 7.572 1.00 0.00 C ATOM 331 C TYR A 175 3.568 -3.323 8.987 1.00 0.00 C ATOM 332 O TYR A 175 2.999 -2.371 9.521 1.00 0.00 O ATOM 333 CB TYR A 175 2.586 -5.159 7.582 1.00 0.00 C ATOM 334 CG TYR A 175 1.780 -5.485 6.344 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.431 -5.162 6.263 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.370 -6.117 5.257 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.307 -5.462 5.134 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.638 -6.421 4.124 1.00 0.00 C ATOM 339 CZ TYR A 175 0.301 -6.091 4.067 1.00 0.00 C ATOM 340 OH TYR A 175 -0.431 -6.392 2.942 1.00 0.00 O ATOM 0 H TYR A 175 4.267 -3.018 5.945 1.00 0.00 H new ATOM 0 HA TYR A 175 2.445 -3.057 7.200 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.388 -5.890 7.685 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.946 -5.262 8.458 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.048 -4.669 7.096 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.418 -6.375 5.297 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.355 -5.205 5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 175 2.111 -6.914 3.288 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.979 -5.619 2.692 1.00 0.00 H new ATOM 350 N PHE A 176 4.530 -4.013 9.587 1.00 0.00 N ATOM 351 CA PHE A 176 4.981 -3.681 10.934 1.00 0.00 C ATOM 352 C PHE A 176 6.231 -2.802 10.891 1.00 0.00 C ATOM 353 O PHE A 176 6.930 -2.653 11.892 1.00 0.00 O ATOM 354 CB PHE A 176 5.266 -4.957 11.729 1.00 0.00 C ATOM 355 CG PHE A 176 4.083 -5.449 12.513 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.672 -4.788 13.660 1.00 0.00 C ATOM 357 CD2 PHE A 176 3.383 -6.572 12.104 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.585 -5.239 14.384 1.00 0.00 C ATOM 359 CE2 PHE A 176 2.295 -7.028 12.824 1.00 0.00 C ATOM 360 CZ PHE A 176 1.895 -6.360 13.965 1.00 0.00 C ATOM 0 H PHE A 176 5.013 -4.805 9.163 1.00 0.00 H new ATOM 0 HA PHE A 176 4.185 -3.124 11.429 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.588 -5.740 11.042 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.094 -4.773 12.413 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.207 -3.911 13.991 1.00 0.00 H new ATOM 0 HD2 PHE A 176 3.691 -7.097 11.212 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.275 -4.716 15.276 1.00 0.00 H new ATOM 0 HE2 PHE A 176 1.758 -7.905 12.495 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.044 -6.714 14.529 1.00 0.00 H new