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 2.632 2.516 0.165 1.00 0.00 N ATOM 244 CA ILE A 169 3.646 1.542 -0.215 1.00 0.00 C ATOM 245 C ILE A 169 4.517 1.167 0.978 1.00 0.00 C ATOM 246 O ILE A 169 4.949 0.026 1.113 1.00 0.00 O ATOM 247 CB ILE A 169 4.536 2.089 -1.354 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.030 0.943 -2.239 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.714 2.889 -0.803 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.921 0.240 -2.993 1.00 0.00 C ATOM 0 HA ILE A 169 3.128 0.650 -0.567 1.00 0.00 H new ATOM 0 HB ILE A 169 3.931 2.764 -1.960 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.754 1.333 -2.954 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.554 0.216 -1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.320 3.260 -1.629 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.341 3.731 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.323 2.248 -0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.344 -0.561 -3.600 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.208 -0.180 -2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 169 3.411 0.954 -3.639 1.00 0.00 H new ATOM 262 N ILE A 170 4.772 2.152 1.827 1.00 0.00 N ATOM 263 CA ILE A 170 5.602 1.969 3.014 1.00 0.00 C ATOM 264 C ILE A 170 4.869 1.174 4.090 1.00 0.00 C ATOM 265 O ILE A 170 5.428 0.247 4.675 1.00 0.00 O ATOM 266 CB ILE A 170 6.037 3.324 3.606 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.450 4.295 2.495 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.177 3.128 4.595 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.458 3.721 1.523 1.00 0.00 C ATOM 0 H ILE A 170 4.411 3.100 1.715 1.00 0.00 H new ATOM 0 HA ILE A 170 6.484 1.413 2.696 1.00 0.00 H new ATOM 0 HB ILE A 170 5.188 3.756 4.136 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.561 4.600 1.943 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.868 5.194 2.948 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.473 4.094 5.005 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.849 2.476 5.404 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.027 2.674 4.085 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.700 4.468 0.767 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.364 3.442 2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.037 2.839 1.040 1.00 0.00 H new ATOM 281 N LEU A 171 3.616 1.531 4.343 1.00 0.00 N ATOM 282 CA LEU A 171 2.823 0.829 5.344 1.00 0.00 C ATOM 283 C LEU A 171 2.614 -0.611 4.899 1.00 0.00 C ATOM 284 O LEU A 171 2.942 -1.553 5.617 1.00 0.00 O ATOM 285 CB LEU A 171 1.476 1.528 5.545 1.00 0.00 C ATOM 286 CG LEU A 171 0.464 0.764 6.399 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.041 0.469 7.775 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.830 1.554 6.521 1.00 0.00 C ATOM 0 H LEU A 171 3.131 2.295 3.874 1.00 0.00 H new ATOM 0 HA LEU A 171 3.354 0.838 6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.655 2.500 6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.033 1.715 4.567 1.00 0.00 H new ATOM 0 HG LEU A 171 0.245 -0.185 5.909 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.306 -0.075 8.369 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.942 -0.135 7.670 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.289 1.406 8.274 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.540 0.997 7.132 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.626 2.517 6.989 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.253 1.715 5.529 1.00 0.00 H new ATOM 300 N ASP A 172 2.089 -0.767 3.691 1.00 0.00 N ATOM 301 CA ASP A 172 1.855 -2.080 3.112 1.00 0.00 C ATOM 302 C ASP A 172 3.169 -2.729 2.670 1.00 0.00 C ATOM 303 O ASP A 172 3.170 -3.853 2.168 1.00 0.00 O ATOM 304 CB ASP A 172 0.900 -1.974 1.922 1.00 0.00 C ATOM 305 CG ASP A 172 -0.503 -1.582 2.340 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.704 -0.410 2.722 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.402 -2.448 2.287 1.00 0.00 O ATOM 0 H ASP A 172 1.815 0.009 3.089 1.00 0.00 H new ATOM 0 HA ASP A 172 1.402 -2.709 3.879 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.285 -1.238 1.216 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.867 -2.930 1.400 1.00 0.00 H new ATOM 312 N ALA A 173 4.289 -2.022 2.858 1.00 0.00 N ATOM 313 CA ALA A 173 5.591 -2.552 2.476 1.00 0.00 C ATOM 314 C ALA A 173 6.005 -3.654 3.440 1.00 0.00 C ATOM 315 O ALA A 173 6.167 -4.811 3.055 1.00 0.00 O ATOM 316 CB ALA A 173 6.642 -1.450 2.459 1.00 0.00 C ATOM 0 H ALA A 173 4.315 -1.089 3.270 1.00 0.00 H new ATOM 0 HA ALA A 173 5.513 -2.965 1.470 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.605 -1.871 2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.352 -0.682 1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.722 -1.008 3.452 1.00 0.00 H new ATOM 322 N GLY A 174 6.151 -3.279 4.705 1.00 0.00 N ATOM 323 CA GLY A 174 6.518 -4.234 5.730 1.00 0.00 C ATOM 324 C GLY A 174 5.402 -4.430 6.739 1.00 0.00 C ATOM 325 O GLY A 174 5.424 -5.378 7.524 1.00 0.00 O ATOM 0 H GLY A 174 6.021 -2.324 5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.762 -5.190 5.266 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.416 -3.890 6.243 1.00 0.00 H new ATOM 329 N TYR A 175 4.418 -3.527 6.715 1.00 0.00 N ATOM 330 CA TYR A 175 3.276 -3.587 7.625 1.00 0.00 C ATOM 331 C TYR A 175 3.679 -3.243 9.055 1.00 0.00 C ATOM 332 O TYR A 175 3.053 -2.399 9.696 1.00 0.00 O ATOM 333 CB TYR A 175 2.621 -4.970 7.585 1.00 0.00 C ATOM 334 CG TYR A 175 1.288 -5.025 8.298 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.224 -5.089 9.685 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.095 -5.013 7.586 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.008 -5.139 10.341 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.124 -5.061 8.235 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.162 -5.125 9.613 1.00 0.00 C ATOM 340 OH TYR A 175 -2.374 -5.172 10.262 1.00 0.00 O ATOM 0 H TYR A 175 4.392 -2.739 6.068 1.00 0.00 H new ATOM 0 HA TYR A 175 2.554 -2.843 7.288 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.481 -5.268 6.546 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.296 -5.697 8.037 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.139 -5.100 10.259 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.121 -4.965 6.507 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.025 -5.189 11.419 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.042 -5.048 7.667 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.099 -5.153 9.603 1.00 0.00 H new ATOM 350 N PHE A 176 4.719 -3.901 9.553 1.00 0.00 N ATOM 351 CA PHE A 176 5.196 -3.663 10.907 1.00 0.00 C ATOM 352 C PHE A 176 6.349 -2.656 10.919 1.00 0.00 C ATOM 353 O PHE A 176 6.954 -2.406 11.961 1.00 0.00 O ATOM 354 CB PHE A 176 5.649 -4.980 11.529 1.00 0.00 C ATOM 355 CG PHE A 176 4.513 -5.862 11.964 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.882 -6.697 11.057 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.079 -5.857 13.280 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.837 -7.511 11.454 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.035 -6.668 13.682 1.00 0.00 C ATOM 360 CZ PHE A 176 2.413 -7.497 12.769 1.00 0.00 C ATOM 0 H PHE A 176 5.248 -4.604 9.037 1.00 0.00 H new ATOM 0 HA PHE A 176 4.377 -3.244 11.491 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.262 -5.521 10.808 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.283 -4.767 12.390 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.210 -6.713 10.028 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.562 -5.212 13.999 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.353 -8.157 10.737 1.00 0.00 H new ATOM 0 HE2 PHE A 176 2.705 -6.654 14.710 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.598 -8.132 13.082 1.00 0.00 H new