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 3.085 2.810 0.721 1.00 0.00 N ATOM 244 CA ILE A 169 4.285 2.101 0.302 1.00 0.00 C ATOM 245 C ILE A 169 4.950 1.416 1.494 1.00 0.00 C ATOM 246 O ILE A 169 5.325 0.250 1.418 1.00 0.00 O ATOM 247 CB ILE A 169 5.283 3.050 -0.414 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.937 2.337 -1.598 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.348 3.580 0.542 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.433 3.282 -2.672 1.00 0.00 C ATOM 0 HA ILE A 169 3.986 1.335 -0.413 1.00 0.00 H new ATOM 0 HB ILE A 169 4.717 3.906 -0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.774 1.740 -1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.219 1.645 -2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.026 4.240 0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.869 4.134 1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.910 2.745 0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.885 2.708 -3.481 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.596 3.861 -3.062 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.175 3.958 -2.247 1.00 0.00 H new ATOM 262 N ILE A 170 5.079 2.156 2.590 1.00 0.00 N ATOM 263 CA ILE A 170 5.683 1.651 3.818 1.00 0.00 C ATOM 264 C ILE A 170 4.702 0.767 4.578 1.00 0.00 C ATOM 265 O ILE A 170 5.079 -0.267 5.131 1.00 0.00 O ATOM 266 CB ILE A 170 6.132 2.803 4.737 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.969 3.817 3.954 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.916 2.260 5.923 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.233 5.105 3.651 1.00 0.00 C ATOM 0 H ILE A 170 4.767 3.125 2.652 1.00 0.00 H new ATOM 0 HA ILE A 170 6.556 1.066 3.529 1.00 0.00 H new ATOM 0 HB ILE A 170 5.245 3.312 5.115 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.870 4.048 4.522 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.291 3.363 3.017 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.226 3.086 6.563 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.287 1.576 6.493 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.797 1.728 5.564 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.887 5.776 3.094 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.347 4.886 3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.934 5.582 4.585 1.00 0.00 H new ATOM 281 N LEU A 171 3.436 1.176 4.589 1.00 0.00 N ATOM 282 CA LEU A 171 2.396 0.415 5.265 1.00 0.00 C ATOM 283 C LEU A 171 2.243 -0.937 4.587 1.00 0.00 C ATOM 284 O LEU A 171 2.419 -1.986 5.203 1.00 0.00 O ATOM 285 CB LEU A 171 1.060 1.171 5.222 1.00 0.00 C ATOM 286 CG LEU A 171 1.039 2.548 5.902 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.124 2.656 6.964 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.186 3.660 4.873 1.00 0.00 C ATOM 0 H LEU A 171 3.108 2.030 4.137 1.00 0.00 H new ATOM 0 HA LEU A 171 2.680 0.275 6.308 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.772 1.300 4.179 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.298 0.547 5.688 1.00 0.00 H new ATOM 0 HG LEU A 171 0.074 2.659 6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.083 3.642 7.427 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.966 1.891 7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.101 2.512 6.502 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.168 4.626 5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.132 3.544 4.344 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.363 3.607 4.160 1.00 0.00 H new ATOM 300 N ASP A 172 1.940 -0.891 3.299 1.00 0.00 N ATOM 301 CA ASP A 172 1.787 -2.097 2.500 1.00 0.00 C ATOM 302 C ASP A 172 3.148 -2.733 2.213 1.00 0.00 C ATOM 303 O ASP A 172 3.222 -3.805 1.612 1.00 0.00 O ATOM 304 CB ASP A 172 1.066 -1.779 1.188 1.00 0.00 C ATOM 305 CG ASP A 172 0.033 -2.831 0.830 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.532 -3.448 1.757 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.209 -3.037 -0.378 1.00 0.00 O ATOM 0 H ASP A 172 1.794 -0.024 2.781 1.00 0.00 H new ATOM 0 HA ASP A 172 1.187 -2.808 3.068 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.579 -0.807 1.270 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.797 -1.702 0.383 1.00 0.00 H new ATOM 312 N ALA A 173 4.226 -2.077 2.655 1.00 0.00 N ATOM 313 CA ALA A 173 5.567 -2.603 2.446 1.00 0.00 C ATOM 314 C ALA A 173 5.795 -3.795 3.363 1.00 0.00 C ATOM 315 O ALA A 173 5.796 -4.947 2.928 1.00 0.00 O ATOM 316 CB ALA A 173 6.619 -1.538 2.713 1.00 0.00 C ATOM 0 H ALA A 173 4.191 -1.189 3.155 1.00 0.00 H new ATOM 0 HA ALA A 173 5.657 -2.917 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.611 -1.958 2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.465 -0.697 2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.536 -1.195 3.744 1.00 0.00 H new ATOM 322 N GLY A 174 5.961 -3.496 4.645 1.00 0.00 N ATOM 323 CA GLY A 174 6.157 -4.529 5.640 1.00 0.00 C ATOM 324 C GLY A 174 5.076 -4.491 6.707 1.00 0.00 C ATOM 325 O GLY A 174 4.996 -5.386 7.548 1.00 0.00 O ATOM 0 H GLY A 174 5.963 -2.545 5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.157 -5.506 5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.134 -4.405 6.107 1.00 0.00 H new ATOM 329 N TYR A 175 4.245 -3.446 6.671 1.00 0.00 N ATOM 330 CA TYR A 175 3.157 -3.269 7.632 1.00 0.00 C ATOM 331 C TYR A 175 3.688 -2.942 9.027 1.00 0.00 C ATOM 332 O TYR A 175 3.199 -2.023 9.682 1.00 0.00 O ATOM 333 CB TYR A 175 2.269 -4.516 7.688 1.00 0.00 C ATOM 334 CG TYR A 175 1.115 -4.387 8.658 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.318 -3.251 8.671 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.828 -5.401 9.563 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.735 -3.128 9.558 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.222 -5.285 10.454 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.000 -4.147 10.447 1.00 0.00 C ATOM 340 OH TYR A 175 -2.047 -4.027 11.333 1.00 0.00 O ATOM 0 H TYR A 175 4.308 -2.702 5.976 1.00 0.00 H new ATOM 0 HA TYR A 175 2.558 -2.425 7.290 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.876 -4.718 6.692 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.878 -5.375 7.971 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.524 -2.450 7.977 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.435 -6.294 9.570 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.347 -2.238 9.554 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.432 -6.082 11.152 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.099 -4.832 11.889 1.00 0.00 H new ATOM 350 N PHE A 176 4.686 -3.694 9.479 1.00 0.00 N ATOM 351 CA PHE A 176 5.274 -3.472 10.794 1.00 0.00 C ATOM 352 C PHE A 176 6.502 -2.568 10.701 1.00 0.00 C ATOM 353 O PHE A 176 7.302 -2.495 11.633 1.00 0.00 O ATOM 354 CB PHE A 176 5.656 -4.808 11.431 1.00 0.00 C ATOM 355 CG PHE A 176 4.541 -5.440 12.214 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.783 -4.688 13.097 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.250 -6.786 12.065 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.757 -5.267 13.818 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.224 -7.372 12.784 1.00 0.00 C ATOM 360 CZ PHE A 176 2.476 -6.611 13.661 1.00 0.00 C ATOM 0 H PHE A 176 5.104 -4.462 8.954 1.00 0.00 H new ATOM 0 HA PHE A 176 4.531 -2.976 11.418 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.975 -5.496 10.648 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.511 -4.656 12.090 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.997 -3.637 13.223 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.831 -7.385 11.379 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.175 -4.670 14.504 1.00 0.00 H new ATOM 0 HE2 PHE A 176 3.008 -8.423 12.660 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.673 -7.065 14.223 1.00 0.00 H new