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 3.070 3.013 0.317 1.00 0.00 N ATOM 244 CA ILE A 169 3.681 1.781 -0.167 1.00 0.00 C ATOM 245 C ILE A 169 4.518 1.117 0.922 1.00 0.00 C ATOM 246 O ILE A 169 4.488 -0.100 1.091 1.00 0.00 O ATOM 247 CB ILE A 169 4.563 2.051 -1.406 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.711 0.780 -2.243 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.929 2.595 -1.005 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.907 1.048 -3.719 1.00 0.00 C ATOM 0 HA ILE A 169 2.872 1.106 -0.448 1.00 0.00 H new ATOM 0 HB ILE A 169 4.069 2.811 -2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.559 0.206 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.824 0.161 -2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.526 2.775 -1.899 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.802 3.530 -0.459 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.437 1.870 -0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.005 0.102 -4.251 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.048 1.595 -4.107 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.810 1.641 -3.864 1.00 0.00 H new ATOM 262 N ILE A 170 5.267 1.939 1.645 1.00 0.00 N ATOM 263 CA ILE A 170 6.136 1.464 2.717 1.00 0.00 C ATOM 264 C ILE A 170 5.327 0.941 3.897 1.00 0.00 C ATOM 265 O ILE A 170 5.754 0.022 4.594 1.00 0.00 O ATOM 266 CB ILE A 170 7.076 2.578 3.215 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.729 3.300 2.033 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.134 1.999 4.143 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.216 4.709 1.828 1.00 0.00 C ATOM 0 H ILE A 170 5.291 2.949 1.507 1.00 0.00 H new ATOM 0 HA ILE A 170 6.730 0.652 2.299 1.00 0.00 H new ATOM 0 HB ILE A 170 6.487 3.306 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.807 3.334 2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.556 2.723 1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.792 2.797 4.488 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.650 1.532 5.001 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.720 1.253 3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.722 5.160 0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.143 4.682 1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.413 5.302 2.721 1.00 0.00 H new ATOM 281 N LEU A 171 4.149 1.518 4.110 1.00 0.00 N ATOM 282 CA LEU A 171 3.285 1.084 5.198 1.00 0.00 C ATOM 283 C LEU A 171 2.838 -0.348 4.934 1.00 0.00 C ATOM 284 O LEU A 171 3.179 -1.269 5.676 1.00 0.00 O ATOM 285 CB LEU A 171 2.076 2.022 5.313 1.00 0.00 C ATOM 286 CG LEU A 171 0.832 1.424 5.973 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.115 1.079 7.426 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.339 2.388 5.866 1.00 0.00 C ATOM 0 H LEU A 171 3.774 2.282 3.547 1.00 0.00 H new ATOM 0 HA LEU A 171 3.829 1.118 6.142 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.376 2.904 5.879 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.806 2.361 4.313 1.00 0.00 H new ATOM 0 HG LEU A 171 0.568 0.505 5.450 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.220 0.655 7.880 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.926 0.353 7.476 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.402 1.982 7.965 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.217 1.948 6.340 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.087 3.323 6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.554 2.584 4.816 1.00 0.00 H new ATOM 300 N ASP A 172 2.095 -0.522 3.850 1.00 0.00 N ATOM 301 CA ASP A 172 1.615 -1.833 3.442 1.00 0.00 C ATOM 302 C ASP A 172 2.738 -2.654 2.797 1.00 0.00 C ATOM 303 O ASP A 172 2.503 -3.766 2.325 1.00 0.00 O ATOM 304 CB ASP A 172 0.443 -1.691 2.470 1.00 0.00 C ATOM 305 CG ASP A 172 -0.898 -1.839 3.160 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.282 -2.986 3.473 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.567 -0.808 3.389 1.00 0.00 O ATOM 0 H ASP A 172 1.810 0.238 3.232 1.00 0.00 H new ATOM 0 HA ASP A 172 1.275 -2.360 4.333 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.493 -0.717 1.984 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.531 -2.443 1.686 1.00 0.00 H new ATOM 312 N ALA A 173 3.958 -2.108 2.782 1.00 0.00 N ATOM 313 CA ALA A 173 5.093 -2.812 2.198 1.00 0.00 C ATOM 314 C ALA A 173 5.487 -3.974 3.096 1.00 0.00 C ATOM 315 O ALA A 173 5.362 -5.139 2.720 1.00 0.00 O ATOM 316 CB ALA A 173 6.275 -1.873 2.016 1.00 0.00 C ATOM 0 H ALA A 173 4.179 -1.189 3.165 1.00 0.00 H new ATOM 0 HA ALA A 173 4.803 -3.190 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.110 -2.420 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.991 -1.055 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.572 -1.470 2.984 1.00 0.00 H new ATOM 322 N GLY A 174 5.933 -3.640 4.301 1.00 0.00 N ATOM 323 CA GLY A 174 6.305 -4.654 5.264 1.00 0.00 C ATOM 324 C GLY A 174 5.302 -4.729 6.398 1.00 0.00 C ATOM 325 O GLY A 174 5.289 -5.691 7.165 1.00 0.00 O ATOM 0 H GLY A 174 6.043 -2.680 4.628 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.371 -5.623 4.769 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.294 -4.433 5.664 1.00 0.00 H new ATOM 329 N TYR A 175 4.459 -3.694 6.501 1.00 0.00 N ATOM 330 CA TYR A 175 3.433 -3.610 7.540 1.00 0.00 C ATOM 331 C TYR A 175 4.045 -3.366 8.924 1.00 0.00 C ATOM 332 O TYR A 175 3.338 -2.995 9.860 1.00 0.00 O ATOM 333 CB TYR A 175 2.577 -4.882 7.559 1.00 0.00 C ATOM 334 CG TYR A 175 1.622 -4.958 8.731 1.00 0.00 C ATOM 335 CD1 TYR A 175 2.017 -5.529 9.934 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.329 -4.459 8.633 1.00 0.00 C ATOM 337 CE1 TYR A 175 1.151 -5.601 11.008 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.543 -4.527 9.704 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.128 -5.099 10.888 1.00 0.00 C ATOM 340 OH TYR A 175 -0.992 -5.169 11.955 1.00 0.00 O ATOM 0 H TYR A 175 4.471 -2.895 5.867 1.00 0.00 H new ATOM 0 HA TYR A 175 2.798 -2.758 7.300 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.006 -4.938 6.632 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.235 -5.751 7.581 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.018 -5.923 10.031 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.000 -4.011 7.707 1.00 0.00 H new ATOM 0 HE1 TYR A 175 1.474 -6.048 11.937 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.545 -4.134 9.614 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.852 -4.770 11.706 1.00 0.00 H new ATOM 350 N PHE A 176 5.353 -3.570 9.050 1.00 0.00 N ATOM 351 CA PHE A 176 6.037 -3.365 10.320 1.00 0.00 C ATOM 352 C PHE A 176 6.676 -1.977 10.378 1.00 0.00 C ATOM 353 O PHE A 176 7.465 -1.686 11.276 1.00 0.00 O ATOM 354 CB PHE A 176 7.098 -4.454 10.535 1.00 0.00 C ATOM 355 CG PHE A 176 8.457 -4.117 9.981 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.595 -3.616 8.695 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.596 -4.302 10.748 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.843 -3.306 8.188 1.00 0.00 C ATOM 359 CE2 PHE A 176 10.845 -3.995 10.246 1.00 0.00 C ATOM 360 CZ PHE A 176 10.970 -3.496 8.964 1.00 0.00 C ATOM 0 H PHE A 176 5.959 -3.877 8.289 1.00 0.00 H new ATOM 0 HA PHE A 176 5.300 -3.432 11.120 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.192 -4.646 11.604 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.750 -5.379 10.074 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.718 -3.466 8.083 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.506 -4.691 11.751 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.937 -2.915 7.186 1.00 0.00 H new ATOM 0 HE2 PHE A 176 11.724 -4.145 10.855 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.946 -3.255 8.569 1.00 0.00 H new