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 2.899 3.690 0.728 1.00 0.00 N ATOM 244 CA ILE A 169 3.588 2.419 0.874 1.00 0.00 C ATOM 245 C ILE A 169 3.544 2.005 2.345 1.00 0.00 C ATOM 246 O ILE A 169 2.583 1.367 2.761 1.00 0.00 O ATOM 247 CB ILE A 169 5.049 2.492 0.348 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.862 1.271 0.799 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.727 3.788 0.780 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.308 1.307 0.350 1.00 0.00 C ATOM 0 HA ILE A 169 3.083 1.666 0.269 1.00 0.00 H new ATOM 0 HB ILE A 169 5.008 2.483 -0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.829 1.205 1.886 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.392 0.368 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.747 3.810 0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.172 4.638 0.384 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.747 3.843 1.868 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.821 0.413 0.704 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.350 1.342 -0.739 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.795 2.192 0.761 1.00 0.00 H new ATOM 262 N ILE A 170 4.556 2.409 3.125 1.00 0.00 N ATOM 263 CA ILE A 170 4.635 2.132 4.564 1.00 0.00 C ATOM 264 C ILE A 170 3.860 0.887 4.967 1.00 0.00 C ATOM 265 O ILE A 170 4.424 -0.094 5.451 1.00 0.00 O ATOM 266 CB ILE A 170 4.107 3.333 5.376 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.825 4.616 4.954 1.00 0.00 C ATOM 268 CG2 ILE A 170 4.277 3.094 6.870 1.00 0.00 C ATOM 269 CD1 ILE A 170 3.994 5.865 5.156 1.00 0.00 C ATOM 0 H ILE A 170 5.350 2.942 2.770 1.00 0.00 H new ATOM 0 HA ILE A 170 5.688 1.959 4.784 1.00 0.00 H new ATOM 0 HB ILE A 170 3.043 3.444 5.170 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.751 4.709 5.522 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.102 4.539 3.903 1.00 0.00 H new ATOM 0 HG21 ILE A 170 3.898 3.954 7.422 1.00 0.00 H new ATOM 0 HG22 ILE A 170 3.722 2.202 7.161 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.334 2.954 7.098 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.564 6.737 4.836 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.080 5.793 4.567 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.739 5.965 6.211 1.00 0.00 H new ATOM 281 N LEU A 171 2.556 0.950 4.765 1.00 0.00 N ATOM 282 CA LEU A 171 1.671 -0.158 5.106 1.00 0.00 C ATOM 283 C LEU A 171 1.942 -1.374 4.224 1.00 0.00 C ATOM 284 O LEU A 171 1.992 -2.504 4.709 1.00 0.00 O ATOM 285 CB LEU A 171 0.208 0.270 4.966 1.00 0.00 C ATOM 286 CG LEU A 171 -0.129 1.640 5.561 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.621 1.915 5.456 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.331 1.722 7.011 1.00 0.00 C ATOM 0 H LEU A 171 2.081 1.759 4.365 1.00 0.00 H new ATOM 0 HA LEU A 171 1.868 -0.436 6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 171 -0.052 0.277 3.908 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.421 -0.481 5.444 1.00 0.00 H new ATOM 0 HG LEU A 171 0.401 2.402 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.842 2.893 5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.921 1.901 4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -2.172 1.148 6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.083 2.703 7.417 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.170 0.950 7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.409 1.572 7.060 1.00 0.00 H new ATOM 300 N ASP A 172 2.116 -1.136 2.930 1.00 0.00 N ATOM 301 CA ASP A 172 2.380 -2.210 1.981 1.00 0.00 C ATOM 302 C ASP A 172 3.810 -2.724 2.108 1.00 0.00 C ATOM 303 O ASP A 172 4.134 -3.804 1.611 1.00 0.00 O ATOM 304 CB ASP A 172 2.122 -1.733 0.551 1.00 0.00 C ATOM 305 CG ASP A 172 1.446 -2.792 -0.297 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.154 -3.690 -0.802 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.209 -2.725 -0.457 1.00 0.00 O ATOM 0 H ASP A 172 2.079 -0.206 2.513 1.00 0.00 H new ATOM 0 HA ASP A 172 1.702 -3.031 2.212 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.499 -0.839 0.576 1.00 0.00 H new ATOM 0 HB3 ASP A 172 3.068 -1.450 0.089 1.00 0.00 H new ATOM 312 N ALA A 173 4.666 -1.954 2.774 1.00 0.00 N ATOM 313 CA ALA A 173 6.053 -2.354 2.952 1.00 0.00 C ATOM 314 C ALA A 173 6.160 -3.435 4.025 1.00 0.00 C ATOM 315 O ALA A 173 6.055 -4.625 3.726 1.00 0.00 O ATOM 316 CB ALA A 173 6.917 -1.148 3.299 1.00 0.00 C ATOM 0 H ALA A 173 4.424 -1.057 3.195 1.00 0.00 H new ATOM 0 HA ALA A 173 6.420 -2.770 2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.951 -1.467 3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.861 -0.416 2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.558 -0.697 4.224 1.00 0.00 H new ATOM 322 N GLY A 174 6.344 -3.022 5.276 1.00 0.00 N ATOM 323 CA GLY A 174 6.430 -3.979 6.359 1.00 0.00 C ATOM 324 C GLY A 174 5.165 -3.991 7.197 1.00 0.00 C ATOM 325 O GLY A 174 4.982 -4.869 8.040 1.00 0.00 O ATOM 0 H GLY A 174 6.434 -2.045 5.556 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.607 -4.975 5.952 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.284 -3.737 6.992 1.00 0.00 H new ATOM 329 N TYR A 175 4.295 -3.005 6.963 1.00 0.00 N ATOM 330 CA TYR A 175 3.039 -2.880 7.695 1.00 0.00 C ATOM 331 C TYR A 175 3.306 -2.517 9.150 1.00 0.00 C ATOM 332 O TYR A 175 2.894 -1.457 9.624 1.00 0.00 O ATOM 333 CB TYR A 175 2.230 -4.178 7.605 1.00 0.00 C ATOM 334 CG TYR A 175 0.915 -4.127 8.349 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.091 -3.250 7.964 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.679 -4.958 9.438 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.294 -3.201 8.642 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.522 -4.916 10.121 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.504 -4.036 9.719 1.00 0.00 C ATOM 340 OH TYR A 175 -2.701 -3.992 10.396 1.00 0.00 O ATOM 0 H TYR A 175 4.443 -2.277 6.264 1.00 0.00 H new ATOM 0 HA TYR A 175 2.454 -2.080 7.240 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.036 -4.403 6.556 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.830 -4.998 8.001 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.070 -2.595 7.120 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.447 -5.648 9.756 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.065 -2.513 8.330 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.690 -5.569 10.965 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.687 -4.644 11.127 1.00 0.00 H new ATOM 350 N PHE A 176 4.013 -3.394 9.847 1.00 0.00 N ATOM 351 CA PHE A 176 4.358 -3.165 11.244 1.00 0.00 C ATOM 352 C PHE A 176 5.845 -2.843 11.392 1.00 0.00 C ATOM 353 O PHE A 176 6.372 -2.820 12.504 1.00 0.00 O ATOM 354 CB PHE A 176 4.004 -4.393 12.084 1.00 0.00 C ATOM 355 CG PHE A 176 4.255 -4.208 13.554 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.807 -3.071 14.209 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.936 -5.171 14.281 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.035 -2.899 15.561 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.168 -5.003 15.633 1.00 0.00 C ATOM 360 CZ PHE A 176 4.717 -3.866 16.274 1.00 0.00 C ATOM 0 H PHE A 176 4.361 -4.274 9.467 1.00 0.00 H new ATOM 0 HA PHE A 176 3.783 -2.311 11.601 1.00 0.00 H new ATOM 0 HB2 PHE A 176 2.953 -4.637 11.931 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.584 -5.245 11.729 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.274 -2.311 13.656 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.290 -6.063 13.785 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.680 -2.009 16.060 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.702 -5.760 16.188 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.897 -3.733 17.331 1.00 0.00 H new