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 2.686 1.362 -0.607 1.00 0.00 N ATOM 244 CA ILE A 169 4.003 0.764 -0.841 1.00 0.00 C ATOM 245 C ILE A 169 4.891 0.832 0.406 1.00 0.00 C ATOM 246 O ILE A 169 5.701 -0.060 0.644 1.00 0.00 O ATOM 247 CB ILE A 169 4.725 1.426 -2.047 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.328 0.353 -2.956 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.806 2.404 -1.592 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.429 -0.448 -2.298 1.00 0.00 C ATOM 0 HA ILE A 169 3.829 -0.286 -1.077 1.00 0.00 H new ATOM 0 HB ILE A 169 3.982 1.994 -2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.538 -0.326 -3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.723 0.829 -3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.287 2.846 -2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.354 3.192 -0.989 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.549 1.874 -0.997 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.809 -1.189 -3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.238 0.220 -2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.034 -0.953 -1.416 1.00 0.00 H new ATOM 262 N ILE A 170 4.743 1.896 1.186 1.00 0.00 N ATOM 263 CA ILE A 170 5.534 2.085 2.399 1.00 0.00 C ATOM 264 C ILE A 170 4.961 1.300 3.576 1.00 0.00 C ATOM 265 O ILE A 170 5.621 0.423 4.133 1.00 0.00 O ATOM 266 CB ILE A 170 5.613 3.576 2.781 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.035 4.410 1.571 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.581 3.779 3.937 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.869 5.003 0.809 1.00 0.00 C ATOM 0 H ILE A 170 4.078 2.647 0.999 1.00 0.00 H new ATOM 0 HA ILE A 170 6.534 1.711 2.181 1.00 0.00 H new ATOM 0 HB ILE A 170 4.625 3.907 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.688 5.216 1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.620 3.786 0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.624 4.837 4.194 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.240 3.210 4.802 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.573 3.435 3.645 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.243 5.582 -0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.227 4.201 0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.296 5.654 1.469 1.00 0.00 H new ATOM 281 N LEU A 171 3.731 1.632 3.958 1.00 0.00 N ATOM 282 CA LEU A 171 3.069 0.968 5.077 1.00 0.00 C ATOM 283 C LEU A 171 2.764 -0.488 4.742 1.00 0.00 C ATOM 284 O LEU A 171 3.095 -1.398 5.502 1.00 0.00 O ATOM 285 CB LEU A 171 1.770 1.698 5.432 1.00 0.00 C ATOM 286 CG LEU A 171 1.946 3.053 6.124 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.474 2.866 7.536 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.874 3.951 5.318 1.00 0.00 C ATOM 0 H LEU A 171 3.172 2.357 3.509 1.00 0.00 H new ATOM 0 HA LEU A 171 3.744 0.995 5.933 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.196 1.848 4.518 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.176 1.053 6.079 1.00 0.00 H new ATOM 0 HG LEU A 171 0.971 3.537 6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.593 3.839 8.012 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.770 2.264 8.111 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.439 2.360 7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.986 4.909 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.850 3.474 5.223 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.452 4.114 4.326 1.00 0.00 H new ATOM 300 N ASP A 172 2.125 -0.692 3.598 1.00 0.00 N ATOM 301 CA ASP A 172 1.756 -2.023 3.135 1.00 0.00 C ATOM 302 C ASP A 172 2.968 -2.812 2.638 1.00 0.00 C ATOM 303 O ASP A 172 2.821 -3.933 2.152 1.00 0.00 O ATOM 304 CB ASP A 172 0.711 -1.923 2.023 1.00 0.00 C ATOM 305 CG ASP A 172 0.167 -3.279 1.617 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.355 -4.249 2.382 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.449 -3.372 0.534 1.00 0.00 O ATOM 0 H ASP A 172 1.848 0.059 2.966 1.00 0.00 H new ATOM 0 HA ASP A 172 1.336 -2.560 3.986 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.111 -1.290 2.357 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.155 -1.438 1.154 1.00 0.00 H new ATOM 312 N ALA A 173 4.165 -2.241 2.769 1.00 0.00 N ATOM 313 CA ALA A 173 5.370 -2.930 2.335 1.00 0.00 C ATOM 314 C ALA A 173 5.688 -4.051 3.311 1.00 0.00 C ATOM 315 O ALA A 173 5.604 -5.232 2.974 1.00 0.00 O ATOM 316 CB ALA A 173 6.541 -1.962 2.240 1.00 0.00 C ATOM 0 H ALA A 173 4.321 -1.315 3.167 1.00 0.00 H new ATOM 0 HA ALA A 173 5.201 -3.350 1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.432 -2.499 1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.307 -1.177 1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.724 -1.516 3.217 1.00 0.00 H new ATOM 322 N GLY A 174 6.017 -3.664 4.535 1.00 0.00 N ATOM 323 CA GLY A 174 6.304 -4.629 5.573 1.00 0.00 C ATOM 324 C GLY A 174 5.191 -4.664 6.601 1.00 0.00 C ATOM 325 O GLY A 174 4.991 -5.670 7.283 1.00 0.00 O ATOM 0 H GLY A 174 6.090 -2.690 4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.428 -5.618 5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.246 -4.377 6.060 1.00 0.00 H new ATOM 329 N TYR A 175 4.461 -3.550 6.705 1.00 0.00 N ATOM 330 CA TYR A 175 3.348 -3.421 7.645 1.00 0.00 C ATOM 331 C TYR A 175 3.844 -3.228 9.080 1.00 0.00 C ATOM 332 O TYR A 175 3.140 -2.657 9.912 1.00 0.00 O ATOM 333 CB TYR A 175 2.433 -4.647 7.567 1.00 0.00 C ATOM 334 CG TYR A 175 0.966 -4.302 7.437 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.411 -3.257 8.166 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.136 -5.021 6.586 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.929 -2.939 8.051 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.204 -4.709 6.465 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.732 -3.668 7.199 1.00 0.00 C ATOM 340 OH TYR A 175 -3.067 -3.354 7.080 1.00 0.00 O ATOM 0 H TYR A 175 4.625 -2.716 6.141 1.00 0.00 H new ATOM 0 HA TYR A 175 2.781 -2.534 7.361 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.731 -5.258 6.715 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.577 -5.254 8.461 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.037 -2.684 8.834 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.545 -5.837 6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.345 -2.124 8.625 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.835 -5.278 5.799 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.490 -3.962 6.439 1.00 0.00 H new ATOM 350 N PHE A 176 5.055 -3.701 9.364 1.00 0.00 N ATOM 351 CA PHE A 176 5.632 -3.569 10.695 1.00 0.00 C ATOM 352 C PHE A 176 6.532 -2.338 10.781 1.00 0.00 C ATOM 353 O PHE A 176 7.071 -2.027 11.842 1.00 0.00 O ATOM 354 CB PHE A 176 6.428 -4.824 11.056 1.00 0.00 C ATOM 355 CG PHE A 176 5.590 -5.907 11.673 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.877 -5.671 12.838 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.513 -7.160 11.088 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.104 -6.664 13.407 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.742 -8.159 11.653 1.00 0.00 C ATOM 360 CZ PHE A 176 4.036 -7.910 12.814 1.00 0.00 C ATOM 0 H PHE A 176 5.653 -4.178 8.690 1.00 0.00 H new ATOM 0 HA PHE A 176 4.815 -3.449 11.406 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.906 -5.213 10.157 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.225 -4.553 11.749 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.927 -4.699 13.306 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.062 -7.359 10.179 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.553 -6.467 14.315 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.692 -9.132 11.188 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.432 -8.688 13.257 1.00 0.00 H new