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 2.549 4.101 1.214 1.00 0.00 N ATOM 244 CA ILE A 169 3.255 2.835 1.092 1.00 0.00 C ATOM 245 C ILE A 169 3.712 2.359 2.473 1.00 0.00 C ATOM 246 O ILE A 169 2.874 2.034 3.306 1.00 0.00 O ATOM 247 CB ILE A 169 4.453 2.944 0.122 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.230 4.233 0.385 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.973 2.895 -1.320 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.700 4.140 0.039 1.00 0.00 C ATOM 0 HA ILE A 169 2.568 2.100 0.673 1.00 0.00 H new ATOM 0 HB ILE A 169 5.118 2.097 0.292 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.781 5.041 -0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.130 4.499 1.437 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.828 2.973 -1.991 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.456 1.953 -1.499 1.00 0.00 H new ATOM 0 HG23 ILE A 169 3.290 3.724 -1.505 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.185 5.093 0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.165 3.355 0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.810 3.906 -1.020 1.00 0.00 H new ATOM 262 N ILE A 170 5.030 2.351 2.714 1.00 0.00 N ATOM 263 CA ILE A 170 5.625 1.952 3.994 1.00 0.00 C ATOM 264 C ILE A 170 4.845 0.846 4.699 1.00 0.00 C ATOM 265 O ILE A 170 5.369 -0.238 4.956 1.00 0.00 O ATOM 266 CB ILE A 170 5.750 3.163 4.939 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.410 4.337 4.212 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.545 2.790 6.184 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.430 5.398 3.764 1.00 0.00 C ATOM 0 H ILE A 170 5.721 2.625 2.015 1.00 0.00 H new ATOM 0 HA ILE A 170 6.613 1.558 3.755 1.00 0.00 H new ATOM 0 HB ILE A 170 4.750 3.465 5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.150 4.792 4.871 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.947 3.959 3.342 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.623 3.657 6.839 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.038 1.982 6.711 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.544 2.464 5.894 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.968 6.199 3.256 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.705 4.958 3.080 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.910 5.803 4.632 1.00 0.00 H new ATOM 281 N LEU A 171 3.597 1.140 5.013 1.00 0.00 N ATOM 282 CA LEU A 171 2.728 0.183 5.700 1.00 0.00 C ATOM 283 C LEU A 171 2.477 -1.046 4.829 1.00 0.00 C ATOM 284 O LEU A 171 2.540 -2.178 5.302 1.00 0.00 O ATOM 285 CB LEU A 171 1.381 0.819 6.093 1.00 0.00 C ATOM 286 CG LEU A 171 1.279 2.344 5.966 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.137 2.807 6.272 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.274 3.029 6.892 1.00 0.00 C ATOM 0 H LEU A 171 3.155 2.035 4.805 1.00 0.00 H new ATOM 0 HA LEU A 171 3.245 -0.121 6.610 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.601 0.373 5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.165 0.548 7.126 1.00 0.00 H new ATOM 0 HG LEU A 171 1.521 2.620 4.940 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.194 3.891 6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.831 2.345 5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.403 2.517 7.288 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.185 4.110 6.786 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.064 2.747 7.924 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.286 2.721 6.630 1.00 0.00 H new ATOM 300 N ASP A 172 2.197 -0.814 3.553 1.00 0.00 N ATOM 301 CA ASP A 172 1.942 -1.903 2.620 1.00 0.00 C ATOM 302 C ASP A 172 3.227 -2.660 2.300 1.00 0.00 C ATOM 303 O ASP A 172 3.192 -3.725 1.682 1.00 0.00 O ATOM 304 CB ASP A 172 1.319 -1.367 1.330 1.00 0.00 C ATOM 305 CG ASP A 172 2.209 -0.356 0.631 1.00 0.00 C ATOM 306 OD1 ASP A 172 3.372 -0.193 1.057 1.00 0.00 O ATOM 307 OD2 ASP A 172 1.742 0.271 -0.343 1.00 0.00 O ATOM 0 H ASP A 172 2.141 0.117 3.141 1.00 0.00 H new ATOM 0 HA ASP A 172 1.243 -2.593 3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.119 -2.198 0.654 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.359 -0.904 1.559 1.00 0.00 H new ATOM 312 N ALA A 173 4.362 -2.109 2.722 1.00 0.00 N ATOM 313 CA ALA A 173 5.646 -2.741 2.476 1.00 0.00 C ATOM 314 C ALA A 173 5.881 -3.888 3.452 1.00 0.00 C ATOM 315 O ALA A 173 5.989 -5.047 3.050 1.00 0.00 O ATOM 316 CB ALA A 173 6.768 -1.719 2.575 1.00 0.00 C ATOM 0 H ALA A 173 4.414 -1.228 3.234 1.00 0.00 H new ATOM 0 HA ALA A 173 5.637 -3.151 1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.724 -2.209 2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.612 -0.934 1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.774 -1.281 3.573 1.00 0.00 H new ATOM 322 N GLY A 174 5.954 -3.557 4.737 1.00 0.00 N ATOM 323 CA GLY A 174 6.170 -4.570 5.754 1.00 0.00 C ATOM 324 C GLY A 174 4.980 -4.716 6.684 1.00 0.00 C ATOM 325 O GLY A 174 4.815 -5.749 7.331 1.00 0.00 O ATOM 0 H GLY A 174 5.867 -2.605 5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.372 -5.527 5.273 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.054 -4.313 6.337 1.00 0.00 H new ATOM 329 N TYR A 175 4.150 -3.673 6.757 1.00 0.00 N ATOM 330 CA TYR A 175 2.965 -3.678 7.616 1.00 0.00 C ATOM 331 C TYR A 175 3.332 -3.456 9.086 1.00 0.00 C ATOM 332 O TYR A 175 2.458 -3.224 9.921 1.00 0.00 O ATOM 333 CB TYR A 175 2.198 -4.994 7.465 1.00 0.00 C ATOM 334 CG TYR A 175 0.693 -4.852 7.578 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.115 -3.718 8.141 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.150 -5.857 7.119 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.258 -3.593 8.242 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.523 -5.737 7.216 1.00 0.00 C ATOM 339 CZ TYR A 175 -2.072 -4.604 7.778 1.00 0.00 C ATOM 340 OH TYR A 175 -3.438 -4.483 7.878 1.00 0.00 O ATOM 0 H TYR A 175 4.278 -2.810 6.228 1.00 0.00 H new ATOM 0 HA TYR A 175 2.329 -2.852 7.297 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.439 -5.433 6.497 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.544 -5.693 8.227 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.749 -2.923 8.505 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.275 -6.747 6.679 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.691 -2.707 8.683 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.163 -6.527 6.853 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.865 -5.282 7.504 1.00 0.00 H new ATOM 350 N PHE A 176 4.623 -3.521 9.398 1.00 0.00 N ATOM 351 CA PHE A 176 5.093 -3.318 10.764 1.00 0.00 C ATOM 352 C PHE A 176 6.326 -2.413 10.791 1.00 0.00 C ATOM 353 O PHE A 176 6.954 -2.237 11.835 1.00 0.00 O ATOM 354 CB PHE A 176 5.414 -4.663 11.420 1.00 0.00 C ATOM 355 CG PHE A 176 4.626 -4.921 12.672 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.492 -3.936 13.637 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.019 -6.149 12.884 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.767 -4.170 14.790 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.293 -6.389 14.035 1.00 0.00 C ATOM 360 CZ PHE A 176 3.167 -5.397 14.989 1.00 0.00 C ATOM 0 H PHE A 176 5.363 -3.713 8.722 1.00 0.00 H new ATOM 0 HA PHE A 176 4.297 -2.829 11.326 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.218 -5.463 10.706 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.478 -4.699 11.656 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.960 -2.974 13.486 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.115 -6.927 12.141 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.670 -3.394 15.535 1.00 0.00 H new ATOM 0 HE2 PHE A 176 2.825 -7.350 14.189 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.600 -5.582 15.889 1.00 0.00 H new