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 3.294 2.392 0.099 1.00 0.00 N ATOM 244 CA ILE A 169 4.451 1.563 -0.218 1.00 0.00 C ATOM 245 C ILE A 169 5.139 1.049 1.044 1.00 0.00 C ATOM 246 O ILE A 169 5.525 -0.111 1.120 1.00 0.00 O ATOM 247 CB ILE A 169 5.468 2.341 -1.082 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.334 1.374 -1.891 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.337 3.255 -0.227 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.029 2.026 -3.067 1.00 0.00 C ATOM 0 HA ILE A 169 4.083 0.706 -0.783 1.00 0.00 H new ATOM 0 HB ILE A 169 4.908 2.969 -1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.084 0.934 -1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.710 0.557 -2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.042 3.788 -0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.705 3.973 0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.886 2.658 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.625 1.282 -3.595 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.284 2.442 -3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.679 2.824 -2.709 1.00 0.00 H new ATOM 262 N ILE A 170 5.295 1.937 2.016 1.00 0.00 N ATOM 263 CA ILE A 170 5.951 1.610 3.282 1.00 0.00 C ATOM 264 C ILE A 170 5.045 0.805 4.211 1.00 0.00 C ATOM 265 O ILE A 170 5.435 -0.249 4.712 1.00 0.00 O ATOM 266 CB ILE A 170 6.406 2.886 4.021 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.178 3.807 3.074 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.257 2.524 5.229 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.352 4.960 2.546 1.00 0.00 C ATOM 0 H ILE A 170 4.973 2.903 1.953 1.00 0.00 H new ATOM 0 HA ILE A 170 6.818 1.002 3.024 1.00 0.00 H new ATOM 0 HB ILE A 170 5.521 3.418 4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.049 4.203 3.596 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.549 3.221 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.570 3.435 5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.674 1.907 5.913 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.137 1.971 4.901 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.963 5.571 1.882 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.495 4.572 1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.002 5.569 3.380 1.00 0.00 H new ATOM 281 N LEU A 171 3.837 1.307 4.450 1.00 0.00 N ATOM 282 CA LEU A 171 2.895 0.623 5.329 1.00 0.00 C ATOM 283 C LEU A 171 2.500 -0.721 4.724 1.00 0.00 C ATOM 284 O LEU A 171 2.611 -1.763 5.366 1.00 0.00 O ATOM 285 CB LEU A 171 1.665 1.517 5.583 1.00 0.00 C ATOM 286 CG LEU A 171 0.292 0.915 5.248 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.768 1.444 6.203 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.089 1.222 3.805 1.00 0.00 C ATOM 0 H LEU A 171 3.489 2.179 4.050 1.00 0.00 H new ATOM 0 HA LEU A 171 3.369 0.429 6.291 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.664 1.802 6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.785 2.433 5.004 1.00 0.00 H new ATOM 0 HG LEU A 171 0.353 -0.167 5.365 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.735 1.007 5.952 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.503 1.175 7.226 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.826 2.529 6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.064 0.788 3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.132 2.302 3.662 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.657 0.797 3.133 1.00 0.00 H new ATOM 300 N ASP A 172 2.056 -0.685 3.478 1.00 0.00 N ATOM 301 CA ASP A 172 1.661 -1.892 2.767 1.00 0.00 C ATOM 302 C ASP A 172 2.883 -2.709 2.342 1.00 0.00 C ATOM 303 O ASP A 172 2.742 -3.774 1.741 1.00 0.00 O ATOM 304 CB ASP A 172 0.813 -1.545 1.542 1.00 0.00 C ATOM 305 CG ASP A 172 -0.329 -2.522 1.336 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.317 -2.448 2.096 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.234 -3.361 0.416 1.00 0.00 O ATOM 0 H ASP A 172 1.959 0.173 2.934 1.00 0.00 H new ATOM 0 HA ASP A 172 1.064 -2.496 3.450 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.411 -0.538 1.655 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.446 -1.538 0.655 1.00 0.00 H new ATOM 312 N ALA A 173 4.084 -2.218 2.663 1.00 0.00 N ATOM 313 CA ALA A 173 5.303 -2.933 2.311 1.00 0.00 C ATOM 314 C ALA A 173 5.445 -4.157 3.201 1.00 0.00 C ATOM 315 O ALA A 173 5.285 -5.293 2.757 1.00 0.00 O ATOM 316 CB ALA A 173 6.524 -2.036 2.460 1.00 0.00 C ATOM 0 H ALA A 173 4.232 -1.339 3.160 1.00 0.00 H new ATOM 0 HA ALA A 173 5.237 -3.243 1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.421 -2.594 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.423 -1.172 1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.603 -1.698 3.493 1.00 0.00 H new ATOM 322 N GLY A 174 5.719 -3.899 4.472 1.00 0.00 N ATOM 323 CA GLY A 174 5.852 -4.964 5.443 1.00 0.00 C ATOM 324 C GLY A 174 4.851 -4.813 6.577 1.00 0.00 C ATOM 325 O GLY A 174 4.677 -5.724 7.385 1.00 0.00 O ATOM 0 H GLY A 174 5.853 -2.961 4.850 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.704 -5.926 4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.864 -4.965 5.848 1.00 0.00 H new ATOM 329 N TYR A 175 4.196 -3.647 6.631 1.00 0.00 N ATOM 330 CA TYR A 175 3.203 -3.345 7.661 1.00 0.00 C ATOM 331 C TYR A 175 3.851 -3.150 9.037 1.00 0.00 C ATOM 332 O TYR A 175 3.243 -2.570 9.936 1.00 0.00 O ATOM 333 CB TYR A 175 2.136 -4.448 7.721 1.00 0.00 C ATOM 334 CG TYR A 175 1.338 -4.468 9.008 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.307 -3.562 9.226 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.617 -5.395 10.005 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.421 -3.578 10.401 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.894 -5.417 11.182 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.124 -4.508 11.375 1.00 0.00 C ATOM 340 OH TYR A 175 -0.846 -4.527 12.546 1.00 0.00 O ATOM 0 H TYR A 175 4.341 -2.890 5.963 1.00 0.00 H new ATOM 0 HA TYR A 175 2.723 -2.405 7.388 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.450 -4.321 6.883 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.621 -5.415 7.592 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.071 -2.833 8.465 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.413 -6.110 9.857 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.218 -2.866 10.555 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.125 -6.143 11.947 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.511 -5.243 13.125 1.00 0.00 H new ATOM 350 N PHE A 176 5.082 -3.630 9.200 1.00 0.00 N ATOM 351 CA PHE A 176 5.791 -3.496 10.466 1.00 0.00 C ATOM 352 C PHE A 176 6.747 -2.306 10.425 1.00 0.00 C ATOM 353 O PHE A 176 7.696 -2.232 11.204 1.00 0.00 O ATOM 354 CB PHE A 176 6.567 -4.779 10.774 1.00 0.00 C ATOM 355 CG PHE A 176 6.431 -5.238 12.198 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.866 -4.438 13.243 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.869 -6.471 12.491 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.743 -4.860 14.554 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.744 -6.897 13.800 1.00 0.00 C ATOM 360 CZ PHE A 176 6.183 -6.091 14.832 1.00 0.00 C ATOM 0 H PHE A 176 5.607 -4.114 8.471 1.00 0.00 H new ATOM 0 HA PHE A 176 5.058 -3.325 11.254 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.220 -5.571 10.111 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.622 -4.617 10.552 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.306 -3.475 13.031 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.525 -7.106 11.688 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.085 -4.227 15.360 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.303 -7.859 14.016 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.088 -6.423 15.855 1.00 0.00 H new