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 2.889 2.668 0.341 1.00 0.00 N ATOM 244 CA ILE A 169 4.164 2.034 0.017 1.00 0.00 C ATOM 245 C ILE A 169 4.868 1.532 1.272 1.00 0.00 C ATOM 246 O ILE A 169 5.414 0.432 1.300 1.00 0.00 O ATOM 247 CB ILE A 169 5.101 3.017 -0.726 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.183 2.250 -1.492 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.735 4.017 0.242 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.172 1.530 -0.599 1.00 0.00 C ATOM 0 HA ILE A 169 3.942 1.186 -0.631 1.00 0.00 H new ATOM 0 HB ILE A 169 4.500 3.579 -1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.704 1.523 -2.148 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.725 2.947 -2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.388 4.694 -0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.952 4.591 0.737 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.318 3.480 0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.907 1.010 -1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.680 2.253 0.039 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.642 0.807 0.022 1.00 0.00 H new ATOM 262 N ILE A 170 4.874 2.381 2.285 1.00 0.00 N ATOM 263 CA ILE A 170 5.532 2.100 3.551 1.00 0.00 C ATOM 264 C ILE A 170 4.715 1.181 4.456 1.00 0.00 C ATOM 265 O ILE A 170 5.255 0.245 5.046 1.00 0.00 O ATOM 266 CB ILE A 170 5.843 3.408 4.286 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.540 4.158 4.565 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.810 4.250 3.465 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.674 5.667 4.607 1.00 0.00 C ATOM 0 H ILE A 170 4.419 3.293 2.252 1.00 0.00 H new ATOM 0 HA ILE A 170 6.457 1.575 3.313 1.00 0.00 H new ATOM 0 HB ILE A 170 6.322 3.191 5.241 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.813 3.893 3.798 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.137 3.816 5.518 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.025 5.178 3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.736 3.696 3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.362 4.480 2.498 1.00 0.00 H new ATOM 0 HD11 ILE A 170 3.701 6.113 4.810 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.374 5.948 5.394 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.044 6.026 3.647 1.00 0.00 H new ATOM 281 N LEU A 171 3.416 1.442 4.573 1.00 0.00 N ATOM 282 CA LEU A 171 2.560 0.616 5.418 1.00 0.00 C ATOM 283 C LEU A 171 2.495 -0.799 4.863 1.00 0.00 C ATOM 284 O LEU A 171 2.861 -1.761 5.539 1.00 0.00 O ATOM 285 CB LEU A 171 1.153 1.215 5.520 1.00 0.00 C ATOM 286 CG LEU A 171 0.124 0.356 6.267 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.439 -0.723 5.355 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.741 -0.267 7.511 1.00 0.00 C ATOM 0 H LEU A 171 2.938 2.209 4.100 1.00 0.00 H new ATOM 0 HA LEU A 171 2.987 0.585 6.420 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.224 2.182 6.018 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.782 1.402 4.512 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.695 1.004 6.579 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.166 -1.321 5.904 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.925 -0.258 4.498 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.371 -1.365 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.007 -0.871 8.024 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.582 -0.898 7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.090 0.521 8.178 1.00 0.00 H new ATOM 300 N ASP A 172 2.050 -0.916 3.618 1.00 0.00 N ATOM 301 CA ASP A 172 1.960 -2.210 2.955 1.00 0.00 C ATOM 302 C ASP A 172 3.345 -2.722 2.553 1.00 0.00 C ATOM 303 O ASP A 172 3.461 -3.767 1.913 1.00 0.00 O ATOM 304 CB ASP A 172 1.057 -2.122 1.724 1.00 0.00 C ATOM 305 CG ASP A 172 -0.341 -2.647 1.993 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.460 -3.733 2.599 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.315 -1.971 1.601 1.00 0.00 O ATOM 0 H ASP A 172 1.745 -0.128 3.046 1.00 0.00 H new ATOM 0 HA ASP A 172 1.525 -2.916 3.663 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.995 -1.085 1.395 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.504 -2.689 0.908 1.00 0.00 H new ATOM 312 N ALA A 173 4.398 -1.996 2.940 1.00 0.00 N ATOM 313 CA ALA A 173 5.755 -2.411 2.619 1.00 0.00 C ATOM 314 C ALA A 173 6.120 -3.616 3.472 1.00 0.00 C ATOM 315 O ALA A 173 6.462 -4.682 2.961 1.00 0.00 O ATOM 316 CB ALA A 173 6.739 -1.275 2.862 1.00 0.00 C ATOM 0 H ALA A 173 4.332 -1.127 3.471 1.00 0.00 H new ATOM 0 HA ALA A 173 5.807 -2.679 1.564 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.747 -1.608 2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.474 -0.424 2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.701 -0.979 3.910 1.00 0.00 H new ATOM 322 N GLY A 174 6.010 -3.432 4.781 1.00 0.00 N ATOM 323 CA GLY A 174 6.291 -4.498 5.722 1.00 0.00 C ATOM 324 C GLY A 174 5.212 -4.601 6.788 1.00 0.00 C ATOM 325 O GLY A 174 5.301 -5.432 7.693 1.00 0.00 O ATOM 0 H GLY A 174 5.727 -2.552 5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.367 -5.445 5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.256 -4.321 6.196 1.00 0.00 H new ATOM 329 N TYR A 175 4.185 -3.754 6.674 1.00 0.00 N ATOM 330 CA TYR A 175 3.072 -3.738 7.618 1.00 0.00 C ATOM 331 C TYR A 175 3.495 -3.196 8.982 1.00 0.00 C ATOM 332 O TYR A 175 2.914 -2.233 9.482 1.00 0.00 O ATOM 333 CB TYR A 175 2.479 -5.141 7.770 1.00 0.00 C ATOM 334 CG TYR A 175 0.970 -5.173 7.664 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.176 -4.515 8.594 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.343 -5.858 6.633 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.203 -4.540 8.500 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.036 -5.889 6.530 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.804 -5.227 7.467 1.00 0.00 C ATOM 340 OH TYR A 175 -3.177 -5.256 7.371 1.00 0.00 O ATOM 0 H TYR A 175 4.105 -3.064 5.927 1.00 0.00 H new ATOM 0 HA TYR A 175 2.311 -3.070 7.215 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.903 -5.791 7.005 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.776 -5.550 8.736 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.643 -3.975 9.404 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.942 -6.376 5.898 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.806 -4.024 9.232 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.509 -6.427 5.722 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.439 -5.782 6.586 1.00 0.00 H new ATOM 350 N PHE A 176 4.501 -3.820 9.588 1.00 0.00 N ATOM 351 CA PHE A 176 4.982 -3.392 10.897 1.00 0.00 C ATOM 352 C PHE A 176 6.173 -2.438 10.776 1.00 0.00 C ATOM 353 O PHE A 176 6.582 -1.819 11.757 1.00 0.00 O ATOM 354 CB PHE A 176 5.348 -4.615 11.753 1.00 0.00 C ATOM 355 CG PHE A 176 6.822 -4.915 11.816 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.463 -5.538 10.757 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.563 -4.574 12.936 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.815 -5.817 10.815 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.916 -4.849 13.000 1.00 0.00 C ATOM 360 CZ PHE A 176 9.543 -5.472 11.938 1.00 0.00 C ATOM 0 H PHE A 176 4.997 -4.620 9.195 1.00 0.00 H new ATOM 0 HA PHE A 176 4.177 -2.846 11.389 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.979 -4.457 12.766 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.829 -5.488 11.357 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.899 -5.809 9.876 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.078 -4.087 13.769 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.302 -6.304 9.984 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.482 -4.577 13.879 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.600 -5.689 11.985 1.00 0.00 H new