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 2.145 2.210 0.298 1.00 0.00 N ATOM 244 CA ILE A 169 3.159 1.424 -0.404 1.00 0.00 C ATOM 245 C ILE A 169 4.264 0.981 0.550 1.00 0.00 C ATOM 246 O ILE A 169 4.562 -0.207 0.663 1.00 0.00 O ATOM 247 CB ILE A 169 3.775 2.202 -1.606 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.740 1.335 -2.866 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.210 2.667 -1.324 1.00 0.00 C ATOM 250 CD1 ILE A 169 2.352 0.856 -3.232 1.00 0.00 C ATOM 0 HA ILE A 169 2.655 0.542 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 169 3.170 3.095 -1.760 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.151 1.904 -3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.387 0.470 -2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.595 3.204 -2.191 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.215 3.327 -0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.841 1.801 -1.124 1.00 0.00 H new ATOM 0 HD11 ILE A 169 2.403 0.247 -4.135 1.00 0.00 H new ATOM 0 HD12 ILE A 169 1.946 0.260 -2.415 1.00 0.00 H new ATOM 0 HD13 ILE A 169 1.706 1.715 -3.410 1.00 0.00 H new ATOM 262 N ILE A 170 4.867 1.949 1.224 1.00 0.00 N ATOM 263 CA ILE A 170 5.944 1.677 2.163 1.00 0.00 C ATOM 264 C ILE A 170 5.387 1.227 3.508 1.00 0.00 C ATOM 265 O ILE A 170 5.995 0.411 4.201 1.00 0.00 O ATOM 266 CB ILE A 170 6.881 2.889 2.364 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.207 4.196 1.958 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.169 2.696 1.577 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.035 4.574 2.838 1.00 0.00 C ATOM 0 H ILE A 170 4.626 2.936 1.137 1.00 0.00 H new ATOM 0 HA ILE A 170 6.538 0.874 1.727 1.00 0.00 H new ATOM 0 HB ILE A 170 7.116 2.952 3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.944 4.999 1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.864 4.113 0.927 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.820 3.557 1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.675 1.794 1.922 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.936 2.598 0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.606 5.514 2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.278 3.791 2.792 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.375 4.690 3.867 1.00 0.00 H new ATOM 281 N LEU A 171 4.217 1.749 3.862 1.00 0.00 N ATOM 282 CA LEU A 171 3.568 1.382 5.113 1.00 0.00 C ATOM 283 C LEU A 171 3.149 -0.080 5.051 1.00 0.00 C ATOM 284 O LEU A 171 3.637 -0.915 5.813 1.00 0.00 O ATOM 285 CB LEU A 171 2.347 2.273 5.360 1.00 0.00 C ATOM 286 CG LEU A 171 1.809 2.258 6.793 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.220 0.897 7.127 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.910 2.622 7.778 1.00 0.00 C ATOM 0 H LEU A 171 3.701 2.426 3.301 1.00 0.00 H new ATOM 0 HA LEU A 171 4.267 1.523 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.606 3.299 5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.549 1.963 4.686 1.00 0.00 H new ATOM 0 HG LEU A 171 1.017 3.003 6.873 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.843 0.905 8.150 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.403 0.676 6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.992 0.133 7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.511 2.607 8.792 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.723 1.901 7.697 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.286 3.620 7.551 1.00 0.00 H new ATOM 300 N ASP A 172 2.260 -0.379 4.112 1.00 0.00 N ATOM 301 CA ASP A 172 1.779 -1.736 3.902 1.00 0.00 C ATOM 302 C ASP A 172 2.823 -2.585 3.169 1.00 0.00 C ATOM 303 O ASP A 172 2.542 -3.718 2.780 1.00 0.00 O ATOM 304 CB ASP A 172 0.471 -1.717 3.110 1.00 0.00 C ATOM 305 CG ASP A 172 -0.676 -1.127 3.908 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.575 -1.088 5.152 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.674 -0.706 3.288 1.00 0.00 O ATOM 0 H ASP A 172 1.855 0.310 3.478 1.00 0.00 H new ATOM 0 HA ASP A 172 1.599 -2.184 4.879 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.610 -1.139 2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.216 -2.733 2.809 1.00 0.00 H new ATOM 312 N ALA A 173 4.030 -2.040 2.985 1.00 0.00 N ATOM 313 CA ALA A 173 5.092 -2.771 2.305 1.00 0.00 C ATOM 314 C ALA A 173 5.584 -3.895 3.203 1.00 0.00 C ATOM 315 O ALA A 173 5.482 -5.073 2.860 1.00 0.00 O ATOM 316 CB ALA A 173 6.240 -1.838 1.943 1.00 0.00 C ATOM 0 H ALA A 173 4.290 -1.104 3.296 1.00 0.00 H new ATOM 0 HA ALA A 173 4.699 -3.194 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.022 -2.403 1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.875 -1.051 1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.391 2.851 1.00 0.00 H new ATOM 322 N GLY A 174 6.081 -3.518 4.373 1.00 0.00 N ATOM 323 CA GLY A 174 6.540 -4.496 5.335 1.00 0.00 C ATOM 324 C GLY A 174 5.517 -4.689 6.438 1.00 0.00 C ATOM 325 O GLY A 174 5.559 -5.674 7.175 1.00 0.00 O ATOM 0 H GLY A 174 6.174 -2.547 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.725 -5.446 4.834 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.488 -4.173 5.765 1.00 0.00 H new ATOM 329 N TYR A 175 4.595 -3.726 6.544 1.00 0.00 N ATOM 330 CA TYR A 175 3.534 -3.752 7.549 1.00 0.00 C ATOM 331 C TYR A 175 4.081 -3.530 8.960 1.00 0.00 C ATOM 332 O TYR A 175 3.318 -3.284 9.894 1.00 0.00 O ATOM 333 CB TYR A 175 2.767 -5.073 7.488 1.00 0.00 C ATOM 334 CG TYR A 175 1.546 -5.024 6.597 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.641 -3.974 6.685 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.302 -6.024 5.664 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.475 -3.924 5.872 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.189 -5.980 4.846 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.697 -4.929 4.955 1.00 0.00 C ATOM 340 OH TYR A 175 -1.806 -4.882 4.141 1.00 0.00 O ATOM 0 H TYR A 175 4.566 -2.909 5.935 1.00 0.00 H new ATOM 0 HA TYR A 175 2.853 -2.932 7.321 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.436 -5.856 7.130 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.460 -5.352 8.496 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.813 -3.184 7.401 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.993 -6.849 5.577 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.170 -3.102 5.955 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.014 -6.765 4.125 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.813 -5.665 3.552 1.00 0.00 H new ATOM 350 N PHE A 176 5.401 -3.602 9.111 1.00 0.00 N ATOM 351 CA PHE A 176 6.036 -3.391 10.404 1.00 0.00 C ATOM 352 C PHE A 176 6.484 -1.938 10.540 1.00 0.00 C ATOM 353 O PHE A 176 6.853 -1.489 11.626 1.00 0.00 O ATOM 354 CB PHE A 176 7.232 -4.330 10.570 1.00 0.00 C ATOM 355 CG PHE A 176 7.006 -5.409 11.591 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.300 -5.190 12.927 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.498 -6.641 11.213 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.093 -6.180 13.867 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.289 -7.636 12.150 1.00 0.00 C ATOM 360 CZ PHE A 176 6.586 -7.405 13.479 1.00 0.00 C ATOM 0 H PHE A 176 6.050 -3.805 8.351 1.00 0.00 H new ATOM 0 HA PHE A 176 5.311 -3.610 11.188 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.459 -4.791 9.609 1.00 0.00 H new ATOM 0 HB3 PHE A 176 8.106 -3.746 10.857 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.696 -4.234 13.237 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.263 -6.826 10.175 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.327 -5.997 14.905 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.894 -8.593 11.843 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.422 -8.180 14.213 1.00 0.00 H new