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 2.439 3.263 0.482 1.00 0.00 N ATOM 244 CA ILE A 169 3.211 2.033 0.428 1.00 0.00 C ATOM 245 C ILE A 169 3.911 1.808 1.773 1.00 0.00 C ATOM 246 O ILE A 169 3.239 1.489 2.744 1.00 0.00 O ATOM 247 CB ILE A 169 4.212 2.054 -0.754 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.129 0.825 -0.719 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.023 3.344 -0.757 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.092 0.010 -1.994 1.00 0.00 C ATOM 0 HA ILE A 169 2.538 1.194 0.250 1.00 0.00 H new ATOM 0 HB ILE A 169 3.640 2.016 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.153 1.150 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.840 0.189 0.118 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.718 3.335 -1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.350 4.196 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.581 3.425 0.176 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.763 -0.843 -1.900 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.076 -0.345 -2.170 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.409 0.631 -2.832 1.00 0.00 H new ATOM 262 N ILE A 170 5.237 1.998 1.835 1.00 0.00 N ATOM 263 CA ILE A 170 6.020 1.847 3.070 1.00 0.00 C ATOM 264 C ILE A 170 5.324 0.988 4.122 1.00 0.00 C ATOM 265 O ILE A 170 5.829 -0.057 4.531 1.00 0.00 O ATOM 266 CB ILE A 170 6.346 3.221 3.690 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.967 4.149 2.643 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.281 3.061 4.881 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.432 5.563 2.697 1.00 0.00 C ATOM 0 H ILE A 170 5.799 2.262 1.026 1.00 0.00 H new ATOM 0 HA ILE A 170 6.937 1.339 2.773 1.00 0.00 H new ATOM 0 HB ILE A 170 5.416 3.669 4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.048 4.172 2.785 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.784 3.738 1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.500 4.041 5.306 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.804 2.436 5.636 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.209 2.591 4.555 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.916 6.165 1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.356 5.552 2.525 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.638 5.993 3.677 1.00 0.00 H new ATOM 281 N LEU A 171 4.166 1.459 4.559 1.00 0.00 N ATOM 282 CA LEU A 171 3.383 0.766 5.576 1.00 0.00 C ATOM 283 C LEU A 171 2.890 -0.592 5.077 1.00 0.00 C ATOM 284 O LEU A 171 3.100 -1.611 5.731 1.00 0.00 O ATOM 285 CB LEU A 171 2.193 1.622 6.035 1.00 0.00 C ATOM 286 CG LEU A 171 1.482 2.445 4.948 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.010 2.513 5.231 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.071 3.845 4.872 1.00 0.00 C ATOM 0 H LEU A 171 3.744 2.325 4.223 1.00 0.00 H new ATOM 0 HA LEU A 171 4.042 0.597 6.428 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.459 0.964 6.500 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.543 2.307 6.808 1.00 0.00 H new ATOM 0 HG LEU A 171 1.632 1.954 3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.501 3.099 4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.424 1.505 5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.175 2.984 6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.557 4.415 4.098 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.947 4.345 5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.132 3.781 4.631 1.00 0.00 H new ATOM 300 N ASP A 172 2.241 -0.604 3.920 1.00 0.00 N ATOM 301 CA ASP A 172 1.729 -1.843 3.347 1.00 0.00 C ATOM 302 C ASP A 172 2.861 -2.696 2.783 1.00 0.00 C ATOM 303 O ASP A 172 2.661 -3.863 2.445 1.00 0.00 O ATOM 304 CB ASP A 172 0.700 -1.546 2.256 1.00 0.00 C ATOM 305 CG ASP A 172 1.269 -0.698 1.137 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.418 -0.956 0.721 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.564 0.225 0.675 1.00 0.00 O ATOM 0 H ASP A 172 2.057 0.229 3.360 1.00 0.00 H new ATOM 0 HA ASP A 172 1.243 -2.404 4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.331 -2.485 1.844 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.155 -1.034 2.697 1.00 0.00 H new ATOM 312 N ALA A 173 4.053 -2.111 2.684 1.00 0.00 N ATOM 313 CA ALA A 173 5.206 -2.827 2.161 1.00 0.00 C ATOM 314 C ALA A 173 5.767 -3.780 3.209 1.00 0.00 C ATOM 315 O ALA A 173 5.877 -4.984 2.975 1.00 0.00 O ATOM 316 CB ALA A 173 6.277 -1.847 1.706 1.00 0.00 C ATOM 0 H ALA A 173 4.242 -1.147 2.959 1.00 0.00 H new ATOM 0 HA ALA A 173 4.885 -3.414 1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.133 -2.398 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.873 -1.205 0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.593 -1.235 2.551 1.00 0.00 H new ATOM 322 N GLY A 174 6.107 -3.234 4.371 1.00 0.00 N ATOM 323 CA GLY A 174 6.639 -4.051 5.445 1.00 0.00 C ATOM 324 C GLY A 174 5.577 -4.396 6.471 1.00 0.00 C ATOM 325 O GLY A 174 5.686 -5.402 7.172 1.00 0.00 O ATOM 0 H GLY A 174 6.024 -2.241 4.588 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.056 -4.969 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.457 -3.521 5.933 1.00 0.00 H new ATOM 329 N TYR A 175 4.546 -3.556 6.556 1.00 0.00 N ATOM 330 CA TYR A 175 3.445 -3.759 7.499 1.00 0.00 C ATOM 331 C TYR A 175 3.838 -3.359 8.920 1.00 0.00 C ATOM 332 O TYR A 175 3.045 -2.755 9.643 1.00 0.00 O ATOM 333 CB TYR A 175 2.977 -5.218 7.480 1.00 0.00 C ATOM 334 CG TYR A 175 1.606 -5.426 8.083 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.456 -5.248 7.323 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.462 -5.803 9.413 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.798 -5.439 7.871 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.210 -5.996 9.968 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.916 -5.814 9.193 1.00 0.00 C ATOM 340 OH TYR A 175 -2.163 -6.006 9.741 1.00 0.00 O ATOM 0 H TYR A 175 4.450 -2.721 5.978 1.00 0.00 H new ATOM 0 HA TYR A 175 2.625 -3.116 7.180 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.969 -5.574 6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.699 -5.829 8.022 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.544 -4.956 6.287 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.342 -5.948 10.023 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.682 -5.295 7.267 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.115 -6.288 11.003 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.071 -6.268 10.681 1.00 0.00 H new ATOM 350 N PHE A 176 5.058 -3.696 9.319 1.00 0.00 N ATOM 351 CA PHE A 176 5.543 -3.368 10.653 1.00 0.00 C ATOM 352 C PHE A 176 6.318 -2.051 10.653 1.00 0.00 C ATOM 353 O PHE A 176 6.677 -1.533 11.711 1.00 0.00 O ATOM 354 CB PHE A 176 6.431 -4.496 11.174 1.00 0.00 C ATOM 355 CG PHE A 176 5.661 -5.643 11.763 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.812 -6.401 10.973 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.788 -5.964 13.105 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.103 -7.459 11.510 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.081 -7.019 13.648 1.00 0.00 C ATOM 360 CZ PHE A 176 4.237 -7.767 12.850 1.00 0.00 C ATOM 0 H PHE A 176 5.730 -4.197 8.737 1.00 0.00 H new ATOM 0 HA PHE A 176 4.680 -3.252 11.309 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.051 -4.866 10.357 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.106 -4.096 11.930 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.703 -6.162 9.925 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.447 -5.383 13.733 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.446 -8.044 10.883 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.188 -7.259 14.696 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.683 -8.592 13.273 1.00 0.00 H new