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 2.805 2.734 0.673 1.00 0.00 N ATOM 244 CA ILE A 169 3.796 1.800 0.153 1.00 0.00 C ATOM 245 C ILE A 169 4.685 1.260 1.269 1.00 0.00 C ATOM 246 O ILE A 169 4.965 0.066 1.328 1.00 0.00 O ATOM 247 CB ILE A 169 4.670 2.468 -0.931 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.269 1.410 -1.860 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.769 3.323 -0.310 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.457 1.181 -3.116 1.00 0.00 C ATOM 0 HA ILE A 169 3.253 0.967 -0.294 1.00 0.00 H new ATOM 0 HB ILE A 169 4.031 3.127 -1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.278 1.713 -2.139 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.357 0.469 -1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.366 3.779 -1.100 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.320 4.105 0.302 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.409 2.697 0.313 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.940 0.419 -3.728 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.455 0.848 -2.846 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.390 2.111 -3.681 1.00 0.00 H new ATOM 262 N ILE A 170 5.123 2.156 2.143 1.00 0.00 N ATOM 263 CA ILE A 170 5.988 1.796 3.263 1.00 0.00 C ATOM 264 C ILE A 170 5.219 1.031 4.333 1.00 0.00 C ATOM 265 O ILE A 170 5.709 0.037 4.871 1.00 0.00 O ATOM 266 CB ILE A 170 6.629 3.042 3.905 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.258 3.933 2.830 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.669 2.632 4.939 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.487 5.211 2.581 1.00 0.00 C ATOM 0 H ILE A 170 4.891 3.148 2.098 1.00 0.00 H new ATOM 0 HA ILE A 170 6.774 1.158 2.857 1.00 0.00 H new ATOM 0 HB ILE A 170 5.850 3.612 4.410 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.276 4.184 3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.327 3.372 1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.112 3.524 5.383 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.192 2.037 5.718 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.448 2.041 4.457 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.988 5.794 1.808 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.476 4.968 2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.440 5.793 3.501 1.00 0.00 H new ATOM 281 N LEU A 171 4.009 1.488 4.635 1.00 0.00 N ATOM 282 CA LEU A 171 3.182 0.827 5.634 1.00 0.00 C ATOM 283 C LEU A 171 2.816 -0.567 5.145 1.00 0.00 C ATOM 284 O LEU A 171 3.100 -1.569 5.801 1.00 0.00 O ATOM 285 CB LEU A 171 1.916 1.643 5.908 1.00 0.00 C ATOM 286 CG LEU A 171 0.879 0.957 6.802 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.302 1.941 7.810 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.230 0.343 5.958 1.00 0.00 C ATOM 0 H LEU A 171 3.582 2.308 4.205 1.00 0.00 H new ATOM 0 HA LEU A 171 3.743 0.747 6.565 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.204 2.587 6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.446 1.886 4.955 1.00 0.00 H new ATOM 0 HG LEU A 171 1.376 0.158 7.352 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.433 1.433 8.435 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.104 2.332 8.437 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.179 2.764 7.281 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.958 -0.140 6.610 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.723 1.125 5.380 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.196 -0.396 5.279 1.00 0.00 H new ATOM 300 N ASP A 172 2.206 -0.615 3.967 1.00 0.00 N ATOM 301 CA ASP A 172 1.816 -1.874 3.349 1.00 0.00 C ATOM 302 C ASP A 172 3.031 -2.604 2.770 1.00 0.00 C ATOM 303 O ASP A 172 2.892 -3.684 2.195 1.00 0.00 O ATOM 304 CB ASP A 172 0.779 -1.626 2.252 1.00 0.00 C ATOM 305 CG ASP A 172 -0.370 -2.613 2.312 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.940 -2.794 3.408 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.701 -3.205 1.263 1.00 0.00 O ATOM 0 H ASP A 172 1.970 0.211 3.418 1.00 0.00 H new ATOM 0 HA ASP A 172 1.375 -2.506 4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.389 -0.612 2.346 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.262 -1.693 1.277 1.00 0.00 H new ATOM 312 N ALA A 173 4.223 -2.021 2.925 1.00 0.00 N ATOM 313 CA ALA A 173 5.440 -2.639 2.415 1.00 0.00 C ATOM 314 C ALA A 173 5.812 -3.836 3.278 1.00 0.00 C ATOM 315 O ALA A 173 5.912 -4.964 2.795 1.00 0.00 O ATOM 316 CB ALA A 173 6.587 -1.637 2.388 1.00 0.00 C ATOM 0 H ALA A 173 4.366 -1.128 3.397 1.00 0.00 H new ATOM 0 HA ALA A 173 5.256 -2.974 1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.485 -2.122 2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.323 -0.799 1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.776 -1.273 3.398 1.00 0.00 H new ATOM 322 N GLY A 174 5.994 -3.576 4.567 1.00 0.00 N ATOM 323 CA GLY A 174 6.330 -4.629 5.503 1.00 0.00 C ATOM 324 C GLY A 174 5.288 -4.765 6.600 1.00 0.00 C ATOM 325 O GLY A 174 5.384 -5.653 7.446 1.00 0.00 O ATOM 0 H GLY A 174 5.914 -2.648 4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.420 -5.575 4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.302 -4.421 5.950 1.00 0.00 H new ATOM 329 N TYR A 175 4.289 -3.877 6.583 1.00 0.00 N ATOM 330 CA TYR A 175 3.213 -3.882 7.575 1.00 0.00 C ATOM 331 C TYR A 175 3.708 -3.426 8.950 1.00 0.00 C ATOM 332 O TYR A 175 3.038 -2.645 9.625 1.00 0.00 O ATOM 333 CB TYR A 175 2.576 -5.273 7.677 1.00 0.00 C ATOM 334 CG TYR A 175 1.501 -5.375 8.736 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.231 -4.853 8.519 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.757 -5.993 9.954 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.752 -4.944 9.486 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.779 -6.088 10.925 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.473 -5.562 10.686 1.00 0.00 C ATOM 340 OH TYR A 175 -1.449 -5.656 11.652 1.00 0.00 O ATOM 0 H TYR A 175 4.205 -3.139 5.884 1.00 0.00 H new ATOM 0 HA TYR A 175 2.458 -3.171 7.238 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.147 -5.538 6.710 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.355 -6.005 7.892 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.009 -4.369 7.580 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.737 -6.406 10.145 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.734 -4.533 9.302 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.994 -6.572 11.866 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.089 -6.121 12.436 1.00 0.00 H new ATOM 350 N PHE A 176 4.876 -3.914 9.365 1.00 0.00 N ATOM 351 CA PHE A 176 5.441 -3.544 10.659 1.00 0.00 C ATOM 352 C PHE A 176 6.423 -2.381 10.516 1.00 0.00 C ATOM 353 O PHE A 176 7.192 -2.090 11.431 1.00 0.00 O ATOM 354 CB PHE A 176 6.148 -4.746 11.290 1.00 0.00 C ATOM 355 CG PHE A 176 5.868 -4.910 12.759 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.791 -3.805 13.592 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.685 -6.170 13.304 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.535 -3.956 14.942 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.429 -6.327 14.653 1.00 0.00 C ATOM 360 CZ PHE A 176 5.353 -5.218 15.473 1.00 0.00 C ATOM 0 H PHE A 176 5.447 -4.564 8.825 1.00 0.00 H new ATOM 0 HA PHE A 176 4.623 -3.227 11.306 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.841 -5.652 10.767 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.223 -4.642 11.144 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.932 -2.816 13.182 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.743 -7.040 12.667 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.477 -3.087 15.581 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.289 -7.315 15.065 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.152 -5.337 16.527 1.00 0.00 H new