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 3.382 1.753 0.052 1.00 0.00 N ATOM 244 CA ILE A 169 4.777 1.386 -0.193 1.00 0.00 C ATOM 245 C ILE A 169 5.512 1.091 1.117 1.00 0.00 C ATOM 246 O ILE A 169 6.319 0.167 1.187 1.00 0.00 O ATOM 247 CB ILE A 169 5.527 2.478 -1.006 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.281 1.842 -2.176 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.485 3.275 -0.131 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.273 2.688 -3.431 1.00 0.00 C ATOM 0 HA ILE A 169 4.766 0.475 -0.792 1.00 0.00 H new ATOM 0 HB ILE A 169 4.781 3.172 -1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.313 1.660 -1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.838 0.871 -2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.990 4.028 -0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.927 3.765 0.667 1.00 0.00 H new ATOM 0 HG23 ILE A 169 7.225 2.603 0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.826 2.176 -4.219 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.245 2.849 -3.755 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.743 3.650 -3.225 1.00 0.00 H new ATOM 262 N ILE A 170 5.221 1.877 2.147 1.00 0.00 N ATOM 263 CA ILE A 170 5.837 1.704 3.460 1.00 0.00 C ATOM 264 C ILE A 170 5.047 0.712 4.308 1.00 0.00 C ATOM 265 O ILE A 170 5.520 -0.383 4.611 1.00 0.00 O ATOM 266 CB ILE A 170 5.943 3.042 4.220 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.327 4.170 3.263 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.959 2.929 5.348 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.136 4.912 2.693 1.00 0.00 C ATOM 0 H ILE A 170 4.555 2.648 2.098 1.00 0.00 H new ATOM 0 HA ILE A 170 6.841 1.317 3.287 1.00 0.00 H new ATOM 0 HB ILE A 170 4.970 3.275 4.653 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.969 4.878 3.788 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.913 3.756 2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.024 3.880 5.876 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.646 2.149 6.042 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.935 2.676 4.934 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.484 5.698 2.023 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.505 4.217 2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.561 5.356 3.506 1.00 0.00 H new ATOM 281 N LEU A 171 3.837 1.112 4.690 1.00 0.00 N ATOM 282 CA LEU A 171 2.970 0.269 5.503 1.00 0.00 C ATOM 283 C LEU A 171 2.510 -0.944 4.698 1.00 0.00 C ATOM 284 O LEU A 171 2.467 -2.063 5.208 1.00 0.00 O ATOM 285 CB LEU A 171 1.772 1.087 6.016 1.00 0.00 C ATOM 286 CG LEU A 171 0.377 0.518 5.723 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.624 1.013 6.756 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.071 0.899 4.319 1.00 0.00 C ATOM 0 H LEU A 171 3.435 2.018 4.448 1.00 0.00 H new ATOM 0 HA LEU A 171 3.527 -0.094 6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.874 1.201 7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.831 2.086 5.583 1.00 0.00 H new ATOM 0 HG LEU A 171 0.427 -0.569 5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.609 0.601 6.535 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.311 0.692 7.749 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.671 2.102 6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.062 0.487 4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.106 1.985 4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.634 0.498 3.591 1.00 0.00 H new ATOM 300 N ASP A 172 2.180 -0.711 3.433 1.00 0.00 N ATOM 301 CA ASP A 172 1.738 -1.781 2.551 1.00 0.00 C ATOM 302 C ASP A 172 2.909 -2.682 2.166 1.00 0.00 C ATOM 303 O ASP A 172 2.717 -3.737 1.561 1.00 0.00 O ATOM 304 CB ASP A 172 1.085 -1.208 1.293 1.00 0.00 C ATOM 305 CG ASP A 172 0.373 -2.269 0.477 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.042 -3.331 1.045 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.145 -2.039 -0.729 1.00 0.00 O ATOM 0 H ASP A 172 2.211 0.210 2.996 1.00 0.00 H new ATOM 0 HA ASP A 172 1.000 -2.377 3.089 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.373 -0.433 1.577 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.847 -0.730 0.677 1.00 0.00 H new ATOM 312 N ALA A 173 4.122 -2.265 2.526 1.00 0.00 N ATOM 313 CA ALA A 173 5.309 -3.045 2.220 1.00 0.00 C ATOM 314 C ALA A 173 5.402 -4.242 3.158 1.00 0.00 C ATOM 315 O ALA A 173 5.313 -5.393 2.733 1.00 0.00 O ATOM 316 CB ALA A 173 6.560 -2.187 2.334 1.00 0.00 C ATOM 0 H ALA A 173 4.303 -1.395 3.027 1.00 0.00 H new ATOM 0 HA ALA A 173 5.233 -3.404 1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.437 -2.790 2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.495 -1.355 1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.801 3.350 1.00 0.00 H new ATOM 322 N GLY A 174 5.568 -3.950 4.443 1.00 0.00 N ATOM 323 CA GLY A 174 5.656 -4.996 5.443 1.00 0.00 C ATOM 324 C GLY A 174 4.640 -4.810 6.558 1.00 0.00 C ATOM 325 O GLY A 174 4.352 -5.744 7.305 1.00 0.00 O ATOM 0 H GLY A 174 5.643 -3.002 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.499 -5.965 4.968 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.660 -5.008 5.867 1.00 0.00 H new ATOM 329 N TYR A 175 4.099 -3.594 6.670 1.00 0.00 N ATOM 330 CA TYR A 175 3.109 -3.265 7.698 1.00 0.00 C ATOM 331 C TYR A 175 3.763 -3.048 9.063 1.00 0.00 C ATOM 332 O TYR A 175 3.180 -2.409 9.940 1.00 0.00 O ATOM 333 CB TYR A 175 2.042 -4.363 7.797 1.00 0.00 C ATOM 334 CG TYR A 175 0.768 -3.936 8.504 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.571 -2.621 8.919 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.242 -4.858 8.756 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.591 -2.242 9.562 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.406 -4.484 9.398 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.576 -3.177 9.800 1.00 0.00 C ATOM 340 OH TYR A 175 -2.736 -2.802 10.439 1.00 0.00 O ATOM 0 H TYR A 175 4.333 -2.815 6.055 1.00 0.00 H new ATOM 0 HA TYR A 175 2.632 -2.332 7.399 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.790 -4.700 6.791 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.466 -5.219 8.323 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.340 -1.885 8.735 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.114 -5.884 8.444 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.728 -1.218 9.877 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.180 -5.213 9.584 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.327 -3.579 10.528 1.00 0.00 H new ATOM 350 N PHE A 176 4.973 -3.570 9.241 1.00 0.00 N ATOM 351 CA PHE A 176 5.690 -3.412 10.498 1.00 0.00 C ATOM 352 C PHE A 176 6.696 -2.269 10.401 1.00 0.00 C ATOM 353 O PHE A 176 7.658 -2.205 11.167 1.00 0.00 O ATOM 354 CB PHE A 176 6.405 -4.712 10.868 1.00 0.00 C ATOM 355 CG PHE A 176 5.490 -5.747 11.459 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.374 -6.181 10.763 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.745 -6.282 12.711 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.528 -7.130 11.305 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.904 -7.233 13.258 1.00 0.00 C ATOM 360 CZ PHE A 176 3.794 -7.656 12.554 1.00 0.00 C ATOM 0 H PHE A 176 5.475 -4.104 8.532 1.00 0.00 H new ATOM 0 HA PHE A 176 4.967 -3.173 11.278 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.880 -5.123 9.977 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.200 -4.491 11.580 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.162 -5.773 9.786 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.611 -5.952 13.266 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.660 -7.460 10.753 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.115 -7.644 14.234 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.134 -8.398 12.980 1.00 0.00 H new