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 2.919 2.501 0.495 1.00 0.00 N ATOM 244 CA ILE A 169 4.078 1.764 0.005 1.00 0.00 C ATOM 245 C ILE A 169 4.936 1.279 1.163 1.00 0.00 C ATOM 246 O ILE A 169 5.373 0.131 1.199 1.00 0.00 O ATOM 247 CB ILE A 169 4.943 2.637 -0.933 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.901 1.758 -1.737 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.717 3.694 -0.149 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.287 1.189 -2.997 1.00 0.00 C ATOM 0 HA ILE A 169 3.703 0.907 -0.555 1.00 0.00 H new ATOM 0 HB ILE A 169 4.277 3.156 -1.622 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.781 2.343 -2.004 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.243 0.937 -1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.315 4.291 -0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.016 4.341 0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.372 3.205 0.572 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.024 0.576 -3.516 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.424 0.576 -2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.970 2.004 -3.647 1.00 0.00 H new ATOM 262 N ILE A 170 5.174 2.187 2.091 1.00 0.00 N ATOM 263 CA ILE A 170 5.985 1.919 3.265 1.00 0.00 C ATOM 264 C ILE A 170 5.204 1.153 4.327 1.00 0.00 C ATOM 265 O ILE A 170 5.711 0.201 4.921 1.00 0.00 O ATOM 266 CB ILE A 170 6.516 3.232 3.854 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.341 4.119 4.263 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.418 3.931 2.845 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.614 5.607 4.172 1.00 0.00 C ATOM 0 H ILE A 170 4.808 3.138 2.051 1.00 0.00 H new ATOM 0 HA ILE A 170 6.823 1.297 2.951 1.00 0.00 H new ATOM 0 HB ILE A 170 7.112 3.023 4.742 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.485 3.880 3.631 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.059 3.876 5.287 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.790 4.862 3.273 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.259 3.283 2.599 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.851 4.149 1.940 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.726 6.159 4.481 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.447 5.865 4.826 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.865 5.869 3.144 1.00 0.00 H new ATOM 281 N LEU A 171 3.965 1.569 4.559 1.00 0.00 N ATOM 282 CA LEU A 171 3.113 0.914 5.543 1.00 0.00 C ATOM 283 C LEU A 171 2.796 -0.507 5.094 1.00 0.00 C ATOM 284 O LEU A 171 3.113 -1.477 5.782 1.00 0.00 O ATOM 285 CB LEU A 171 1.818 1.714 5.735 1.00 0.00 C ATOM 286 CG LEU A 171 0.739 1.029 6.581 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.735 1.583 7.999 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.630 1.199 5.938 1.00 0.00 C ATOM 0 H LEU A 171 3.528 2.356 4.079 1.00 0.00 H new ATOM 0 HA LEU A 171 3.640 0.871 6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.067 2.669 6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.399 1.935 4.753 1.00 0.00 H new ATOM 0 HG LEU A 171 0.968 -0.036 6.631 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.038 1.083 8.583 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.707 1.409 8.460 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.533 2.654 7.971 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.384 0.706 6.552 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.865 2.260 5.857 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.623 0.752 4.944 1.00 0.00 H new ATOM 300 N ASP A 172 2.183 -0.615 3.922 1.00 0.00 N ATOM 301 CA ASP A 172 1.832 -1.907 3.348 1.00 0.00 C ATOM 302 C ASP A 172 3.065 -2.631 2.804 1.00 0.00 C ATOM 303 O ASP A 172 2.945 -3.698 2.202 1.00 0.00 O ATOM 304 CB ASP A 172 0.801 -1.730 2.232 1.00 0.00 C ATOM 305 CG ASP A 172 -0.031 -2.977 2.013 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.084 -3.111 2.669 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.372 -3.822 1.184 1.00 0.00 O ATOM 0 H ASP A 172 1.917 0.184 3.347 1.00 0.00 H new ATOM 0 HA ASP A 172 1.403 -2.516 4.143 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.143 -0.896 2.477 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.313 -1.471 1.305 1.00 0.00 H new ATOM 312 N ALA A 173 4.252 -2.062 3.025 1.00 0.00 N ATOM 313 CA ALA A 173 5.482 -2.682 2.555 1.00 0.00 C ATOM 314 C ALA A 173 5.765 -3.922 3.390 1.00 0.00 C ATOM 315 O ALA A 173 5.726 -5.049 2.893 1.00 0.00 O ATOM 316 CB ALA A 173 6.645 -1.704 2.648 1.00 0.00 C ATOM 0 H ALA A 173 4.382 -1.181 3.522 1.00 0.00 H new ATOM 0 HA ALA A 173 5.365 -2.966 1.509 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.555 -2.186 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.434 -0.829 2.034 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.779 -1.396 3.685 1.00 0.00 H new ATOM 322 N GLY A 174 6.015 -3.699 4.672 1.00 0.00 N ATOM 323 CA GLY A 174 6.262 -4.791 5.590 1.00 0.00 C ATOM 324 C GLY A 174 5.135 -4.920 6.600 1.00 0.00 C ATOM 325 O GLY A 174 4.990 -5.951 7.256 1.00 0.00 O ATOM 0 H GLY A 174 6.051 -2.772 5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.364 -5.722 5.033 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.205 -4.626 6.111 1.00 0.00 H new ATOM 329 N TYR A 175 4.334 -3.857 6.718 1.00 0.00 N ATOM 330 CA TYR A 175 3.204 -3.819 7.643 1.00 0.00 C ATOM 331 C TYR A 175 3.660 -3.624 9.089 1.00 0.00 C ATOM 332 O TYR A 175 2.845 -3.354 9.972 1.00 0.00 O ATOM 333 CB TYR A 175 2.369 -5.096 7.529 1.00 0.00 C ATOM 334 CG TYR A 175 0.991 -4.975 8.140 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.208 -3.850 7.917 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.474 -5.986 8.942 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.050 -3.734 8.474 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.785 -5.877 9.503 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.542 -4.750 9.265 1.00 0.00 C ATOM 340 OH TYR A 175 -2.796 -4.639 9.823 1.00 0.00 O ATOM 0 H TYR A 175 4.453 -3.002 6.175 1.00 0.00 H new ATOM 0 HA TYR A 175 2.590 -2.963 7.365 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.269 -5.362 6.477 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.902 -5.913 8.015 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.590 -3.052 7.297 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.065 -6.870 9.130 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.645 -2.852 8.291 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.173 -6.671 10.124 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.991 -5.441 10.351 1.00 0.00 H new ATOM 350 N PHE A 176 4.960 -3.755 9.327 1.00 0.00 N ATOM 351 CA PHE A 176 5.517 -3.586 10.661 1.00 0.00 C ATOM 352 C PHE A 176 6.459 -2.385 10.709 1.00 0.00 C ATOM 353 O PHE A 176 6.992 -2.039 11.764 1.00 0.00 O ATOM 354 CB PHE A 176 6.263 -4.852 11.073 1.00 0.00 C ATOM 355 CG PHE A 176 5.406 -6.086 11.058 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.145 -6.079 11.635 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.861 -7.252 10.465 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.356 -7.213 11.620 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.075 -8.390 10.447 1.00 0.00 C ATOM 360 CZ PHE A 176 3.821 -8.369 11.026 1.00 0.00 C ATOM 0 H PHE A 176 5.649 -3.979 8.609 1.00 0.00 H new ATOM 0 HA PHE A 176 4.698 -3.406 11.358 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.110 -4.999 10.403 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.670 -4.714 12.075 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.776 -5.177 12.101 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.841 -7.273 10.011 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.376 -7.195 12.073 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.441 -9.293 9.981 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.205 -9.256 11.014 1.00 0.00 H new