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 2.377 1.986 0.153 1.00 0.00 N ATOM 244 CA ILE A 169 3.832 2.026 0.074 1.00 0.00 C ATOM 245 C ILE A 169 4.467 1.684 1.422 1.00 0.00 C ATOM 246 O ILE A 169 4.975 0.583 1.623 1.00 0.00 O ATOM 247 CB ILE A 169 4.322 3.420 -0.382 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.972 3.649 -1.853 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.821 3.574 -0.157 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.717 2.737 -2.804 1.00 0.00 C ATOM 0 HA ILE A 169 4.137 1.281 -0.661 1.00 0.00 H new ATOM 0 HB ILE A 169 3.814 4.174 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 169 2.900 3.504 -1.989 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.189 4.685 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.139 4.563 -0.486 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.044 3.456 0.903 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.355 2.813 -0.727 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.418 2.957 -3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.790 2.898 -2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.481 1.698 -2.572 1.00 0.00 H new ATOM 262 N ILE A 170 4.439 2.653 2.330 1.00 0.00 N ATOM 263 CA ILE A 170 5.016 2.496 3.659 1.00 0.00 C ATOM 264 C ILE A 170 4.162 1.588 4.538 1.00 0.00 C ATOM 265 O ILE A 170 4.680 0.901 5.415 1.00 0.00 O ATOM 266 CB ILE A 170 5.180 3.862 4.354 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.010 4.806 3.480 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.824 3.695 5.724 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.174 5.812 2.720 1.00 0.00 C ATOM 0 H ILE A 170 4.017 3.567 2.166 1.00 0.00 H new ATOM 0 HA ILE A 170 5.995 2.036 3.526 1.00 0.00 H new ATOM 0 HB ILE A 170 4.191 4.299 4.495 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.723 5.339 4.109 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.590 4.216 2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.931 4.671 6.197 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.196 3.057 6.346 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.807 3.237 5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.826 6.449 2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.479 5.287 2.065 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.614 6.427 3.425 1.00 0.00 H new ATOM 281 N LEU A 171 2.857 1.576 4.296 1.00 0.00 N ATOM 282 CA LEU A 171 1.956 0.731 5.071 1.00 0.00 C ATOM 283 C LEU A 171 2.286 -0.731 4.809 1.00 0.00 C ATOM 284 O LEU A 171 2.736 -1.453 5.699 1.00 0.00 O ATOM 285 CB LEU A 171 0.501 1.017 4.699 1.00 0.00 C ATOM 286 CG LEU A 171 -0.532 0.110 5.372 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.718 0.501 6.829 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.857 0.171 4.628 1.00 0.00 C ATOM 0 H LEU A 171 2.401 2.136 3.576 1.00 0.00 H new ATOM 0 HA LEU A 171 2.087 0.949 6.131 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.274 2.052 4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.394 0.924 3.618 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.165 -0.916 5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.456 -0.155 7.290 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.232 0.406 7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.063 1.533 6.887 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.580 -0.480 5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -2.229 1.195 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.712 -0.159 3.599 1.00 0.00 H new ATOM 300 N ASP A 172 2.081 -1.145 3.567 1.00 0.00 N ATOM 301 CA ASP A 172 2.375 -2.507 3.147 1.00 0.00 C ATOM 302 C ASP A 172 3.877 -2.706 2.927 1.00 0.00 C ATOM 303 O ASP A 172 4.300 -3.749 2.431 1.00 0.00 O ATOM 304 CB ASP A 172 1.609 -2.849 1.868 1.00 0.00 C ATOM 305 CG ASP A 172 1.801 -4.293 1.450 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.049 -5.161 1.942 1.00 0.00 O ATOM 307 OD2 ASP A 172 2.704 -4.558 0.628 1.00 0.00 O ATOM 0 H ASP A 172 1.709 -0.551 2.826 1.00 0.00 H new ATOM 0 HA ASP A 172 2.054 -3.178 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.547 -2.656 2.021 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.940 -2.193 1.063 1.00 0.00 H new ATOM 312 N ALA A 173 4.684 -1.711 3.305 1.00 0.00 N ATOM 313 CA ALA A 173 6.128 -1.813 3.148 1.00 0.00 C ATOM 314 C ALA A 173 6.665 -2.819 4.154 1.00 0.00 C ATOM 315 O ALA A 173 7.368 -3.767 3.802 1.00 0.00 O ATOM 316 CB ALA A 173 6.788 -0.457 3.352 1.00 0.00 C ATOM 0 H ALA A 173 4.361 -0.836 3.717 1.00 0.00 H new ATOM 0 HA ALA A 173 6.357 -2.148 2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.867 -0.555 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.403 0.249 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.568 -0.092 4.355 1.00 0.00 H new ATOM 322 N GLY A 174 6.281 -2.616 5.406 1.00 0.00 N ATOM 323 CA GLY A 174 6.672 -3.510 6.478 1.00 0.00 C ATOM 324 C GLY A 174 5.446 -4.085 7.163 1.00 0.00 C ATOM 325 O GLY A 174 5.474 -5.196 7.692 1.00 0.00 O ATOM 0 H GLY A 174 5.696 -1.835 5.702 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.286 -4.318 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.283 -2.973 7.203 1.00 0.00 H new ATOM 329 N TYR A 175 4.358 -3.313 7.128 1.00 0.00 N ATOM 330 CA TYR A 175 3.081 -3.699 7.715 1.00 0.00 C ATOM 331 C TYR A 175 3.069 -3.529 9.237 1.00 0.00 C ATOM 332 O TYR A 175 2.007 -3.346 9.834 1.00 0.00 O ATOM 333 CB TYR A 175 2.719 -5.140 7.340 1.00 0.00 C ATOM 334 CG TYR A 175 1.422 -5.255 6.570 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.304 -4.519 6.941 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.315 -6.099 5.471 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.882 -4.619 6.241 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.132 -6.205 4.765 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.963 -5.464 5.153 1.00 0.00 C ATOM 340 OH TYR A 175 -2.143 -5.566 4.453 1.00 0.00 O ATOM 0 H TYR A 175 4.342 -2.394 6.686 1.00 0.00 H new ATOM 0 HA TYR A 175 2.328 -3.027 7.303 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.526 -5.565 6.743 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.647 -5.737 8.249 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.363 -3.857 7.792 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.171 -6.682 5.164 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.741 -4.039 6.543 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.066 -6.866 3.913 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.032 -6.202 3.716 1.00 0.00 H new ATOM 350 N PHE A 176 4.243 -3.567 9.862 1.00 0.00 N ATOM 351 CA PHE A 176 4.342 -3.393 11.305 1.00 0.00 C ATOM 352 C PHE A 176 4.587 -1.922 11.616 1.00 0.00 C ATOM 353 O PHE A 176 5.513 -1.565 12.346 1.00 0.00 O ATOM 354 CB PHE A 176 5.477 -4.249 11.875 1.00 0.00 C ATOM 355 CG PHE A 176 5.027 -5.593 12.374 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.139 -6.360 11.636 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.492 -6.089 13.581 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.725 -7.598 12.092 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.082 -7.326 14.043 1.00 0.00 C ATOM 360 CZ PHE A 176 4.198 -8.081 13.297 1.00 0.00 C ATOM 0 H PHE A 176 5.136 -3.716 9.392 1.00 0.00 H new ATOM 0 HA PHE A 176 3.409 -3.714 11.768 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.235 -4.392 11.104 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.953 -3.708 12.693 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.766 -5.986 10.694 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.183 -5.502 14.168 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.033 -8.186 11.507 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.452 -7.701 14.986 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.877 -9.048 13.655 1.00 0.00 H new