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 2.570 3.244 0.643 1.00 0.00 N ATOM 244 CA ILE A 169 2.831 1.928 0.072 1.00 0.00 C ATOM 245 C ILE A 169 3.924 1.229 0.866 1.00 0.00 C ATOM 246 O ILE A 169 3.850 0.032 1.139 1.00 0.00 O ATOM 247 CB ILE A 169 3.253 2.037 -1.410 1.00 0.00 C ATOM 248 CG1 ILE A 169 2.968 0.726 -2.143 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.724 2.417 -1.538 1.00 0.00 C ATOM 250 CD1 ILE A 169 1.508 0.328 -2.127 1.00 0.00 C ATOM 0 HA ILE A 169 1.911 1.346 0.124 1.00 0.00 H new ATOM 0 HB ILE A 169 2.664 2.829 -1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.299 0.818 -3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.558 -0.070 -1.689 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.992 2.486 -2.592 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.894 3.380 -1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.339 1.657 -1.057 1.00 0.00 H new ATOM 0 HD11 ILE A 169 1.381 -0.611 -2.666 1.00 0.00 H new ATOM 0 HD12 ILE A 169 1.176 0.203 -1.096 1.00 0.00 H new ATOM 0 HD13 ILE A 169 0.914 1.105 -2.608 1.00 0.00 H new ATOM 262 N ILE A 170 4.926 2.006 1.251 1.00 0.00 N ATOM 263 CA ILE A 170 6.035 1.497 2.038 1.00 0.00 C ATOM 264 C ILE A 170 5.551 1.128 3.435 1.00 0.00 C ATOM 265 O ILE A 170 6.151 0.292 4.110 1.00 0.00 O ATOM 266 CB ILE A 170 7.171 2.531 2.153 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.522 3.095 0.774 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.395 1.902 2.804 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.039 4.514 0.561 1.00 0.00 C ATOM 0 H ILE A 170 4.992 2.999 1.028 1.00 0.00 H new ATOM 0 HA ILE A 170 6.424 0.615 1.530 1.00 0.00 H new ATOM 0 HB ILE A 170 6.831 3.353 2.782 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.604 3.064 0.642 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.089 2.453 0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 170 9.189 2.645 2.879 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.135 1.547 3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.738 1.063 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.323 4.849 -0.437 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.954 4.548 0.661 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.492 5.168 1.306 1.00 0.00 H new ATOM 281 N LEU A 171 4.438 1.735 3.854 1.00 0.00 N ATOM 282 CA LEU A 171 3.861 1.436 5.158 1.00 0.00 C ATOM 283 C LEU A 171 3.387 -0.010 5.163 1.00 0.00 C ATOM 284 O LEU A 171 3.939 -0.859 5.862 1.00 0.00 O ATOM 285 CB LEU A 171 2.694 2.380 5.457 1.00 0.00 C ATOM 286 CG LEU A 171 2.825 3.180 6.754 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.038 4.478 6.660 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.355 2.350 7.942 1.00 0.00 C ATOM 0 H LEU A 171 3.925 2.430 3.311 1.00 0.00 H new ATOM 0 HA LEU A 171 4.615 1.579 5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.589 3.078 4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.775 1.795 5.500 1.00 0.00 H new ATOM 0 HG LEU A 171 3.876 3.427 6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.142 5.035 7.591 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.422 5.077 5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.985 4.254 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.455 2.935 8.857 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.310 2.072 7.801 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.963 1.449 8.019 1.00 0.00 H new ATOM 300 N ASP A 172 2.378 -0.283 4.341 1.00 0.00 N ATOM 301 CA ASP A 172 1.840 -1.627 4.202 1.00 0.00 C ATOM 302 C ASP A 172 2.763 -2.496 3.344 1.00 0.00 C ATOM 303 O ASP A 172 2.418 -3.628 3.006 1.00 0.00 O ATOM 304 CB ASP A 172 0.444 -1.583 3.581 1.00 0.00 C ATOM 305 CG ASP A 172 -0.209 -2.951 3.530 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.757 -3.386 4.565 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.171 -3.587 2.456 1.00 0.00 O ATOM 0 H ASP A 172 1.916 0.416 3.759 1.00 0.00 H new ATOM 0 HA ASP A 172 1.772 -2.067 5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.185 -0.904 4.156 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.511 -1.177 2.572 1.00 0.00 H new ATOM 312 N ALA A 173 3.941 -1.968 2.995 1.00 0.00 N ATOM 313 CA ALA A 173 4.892 -2.714 2.186 1.00 0.00 C ATOM 314 C ALA A 173 5.470 -3.851 3.013 1.00 0.00 C ATOM 315 O ALA A 173 5.442 -5.014 2.607 1.00 0.00 O ATOM 316 CB ALA A 173 6.004 -1.806 1.684 1.00 0.00 C ATOM 0 H ALA A 173 4.251 -1.033 3.261 1.00 0.00 H new ATOM 0 HA ALA A 173 4.376 -3.122 1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 173 6.703 -2.386 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.576 -1.008 1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.531 -1.372 2.534 1.00 0.00 H new ATOM 322 N GLY A 174 5.954 -3.503 4.199 1.00 0.00 N ATOM 323 CA GLY A 174 6.491 -4.494 5.107 1.00 0.00 C ATOM 324 C GLY A 174 5.520 -4.764 6.240 1.00 0.00 C ATOM 325 O GLY A 174 5.596 -5.793 6.911 1.00 0.00 O ATOM 0 H GLY A 174 5.983 -2.545 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.693 -5.419 4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.442 -4.147 5.511 1.00 0.00 H new ATOM 329 N TYR A 175 4.593 -3.821 6.441 1.00 0.00 N ATOM 330 CA TYR A 175 3.575 -3.921 7.482 1.00 0.00 C ATOM 331 C TYR A 175 4.145 -3.634 8.869 1.00 0.00 C ATOM 332 O TYR A 175 3.398 -3.483 9.835 1.00 0.00 O ATOM 333 CB TYR A 175 2.922 -5.304 7.466 1.00 0.00 C ATOM 334 CG TYR A 175 1.594 -5.356 8.187 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.513 -4.602 7.749 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.423 -6.159 9.307 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.702 -4.646 8.406 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.211 -6.210 9.970 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.847 -5.452 9.515 1.00 0.00 C ATOM 340 OH TYR A 175 -2.056 -5.499 10.173 1.00 0.00 O ATOM 0 H TYR A 175 4.531 -2.969 5.884 1.00 0.00 H new ATOM 0 HA TYR A 175 2.822 -3.163 7.266 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.777 -5.616 6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.602 -6.023 7.923 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.624 -3.970 6.880 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.250 -6.753 9.666 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.533 -4.053 8.053 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.094 -6.840 10.839 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.991 -6.115 10.932 1.00 0.00 H new ATOM 350 N PHE A 176 5.464 -3.551 8.964 1.00 0.00 N ATOM 351 CA PHE A 176 6.120 -3.272 10.230 1.00 0.00 C ATOM 352 C PHE A 176 6.439 -1.783 10.357 1.00 0.00 C ATOM 353 O PHE A 176 6.996 -1.341 11.363 1.00 0.00 O ATOM 354 CB PHE A 176 7.403 -4.090 10.340 1.00 0.00 C ATOM 355 CG PHE A 176 7.189 -5.569 10.181 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.201 -6.222 10.900 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.976 -6.304 9.310 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.002 -7.582 10.752 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.782 -7.663 9.158 1.00 0.00 C ATOM 360 CZ PHE A 176 6.793 -8.304 9.881 1.00 0.00 C ATOM 0 H PHE A 176 6.101 -3.673 8.177 1.00 0.00 H new ATOM 0 HA PHE A 176 5.444 -3.550 11.039 1.00 0.00 H new ATOM 0 HB2 PHE A 176 8.107 -3.750 9.581 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.863 -3.900 11.310 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.580 -5.662 11.583 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.750 -5.809 8.743 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.228 -8.079 11.318 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.402 -8.224 8.475 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.640 -9.367 9.765 1.00 0.00 H new