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 3.113 3.152 0.922 1.00 0.00 N ATOM 244 CA ILE A 169 4.003 2.122 0.404 1.00 0.00 C ATOM 245 C ILE A 169 4.718 1.406 1.545 1.00 0.00 C ATOM 246 O ILE A 169 4.863 0.187 1.536 1.00 0.00 O ATOM 247 CB ILE A 169 5.049 2.723 -0.562 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.586 1.643 -1.502 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.188 3.388 0.202 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.513 0.982 -2.339 1.00 0.00 C ATOM 0 HA ILE A 169 3.391 1.405 -0.144 1.00 0.00 H new ATOM 0 HB ILE A 169 4.557 3.491 -1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.330 2.086 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.097 0.881 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.908 3.801 -0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.790 4.189 0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.682 2.650 0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.966 0.227 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.781 0.509 -1.685 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.018 1.733 -2.955 1.00 0.00 H new ATOM 262 N ILE A 170 5.155 2.190 2.521 1.00 0.00 N ATOM 263 CA ILE A 170 5.860 1.671 3.686 1.00 0.00 C ATOM 264 C ILE A 170 4.922 0.866 4.576 1.00 0.00 C ATOM 265 O ILE A 170 5.318 -0.143 5.159 1.00 0.00 O ATOM 266 CB ILE A 170 6.484 2.810 4.518 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.305 3.739 3.621 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.347 2.240 5.634 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.114 5.206 3.937 1.00 0.00 C ATOM 0 H ILE A 170 5.031 3.202 2.528 1.00 0.00 H new ATOM 0 HA ILE A 170 6.655 1.024 3.315 1.00 0.00 H new ATOM 0 HB ILE A 170 5.680 3.392 4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.361 3.488 3.721 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.033 3.561 2.581 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.780 3.056 6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.734 1.619 6.287 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.146 1.636 5.204 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.726 5.806 3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.065 5.472 3.809 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.414 5.398 4.967 1.00 0.00 H new ATOM 281 N LEU A 171 3.669 1.300 4.659 1.00 0.00 N ATOM 282 CA LEU A 171 2.680 0.591 5.458 1.00 0.00 C ATOM 283 C LEU A 171 2.437 -0.775 4.835 1.00 0.00 C ATOM 284 O LEU A 171 2.645 -1.809 5.463 1.00 0.00 O ATOM 285 CB LEU A 171 1.371 1.387 5.522 1.00 0.00 C ATOM 286 CG LEU A 171 0.700 1.435 6.899 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.646 0.048 7.524 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.430 2.410 7.814 1.00 0.00 C ATOM 0 H LEU A 171 3.317 2.133 4.186 1.00 0.00 H new ATOM 0 HA LEU A 171 3.051 0.471 6.476 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.570 2.408 5.197 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.668 0.957 4.808 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.324 1.786 6.768 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.166 0.107 8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.075 -0.620 6.879 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.659 -0.338 7.641 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.940 2.432 8.788 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.465 2.090 7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.408 3.407 7.375 1.00 0.00 H new ATOM 300 N ASP A 172 2.026 -0.758 3.576 1.00 0.00 N ATOM 301 CA ASP A 172 1.784 -1.982 2.826 1.00 0.00 C ATOM 302 C ASP A 172 3.105 -2.644 2.429 1.00 0.00 C ATOM 303 O ASP A 172 3.109 -3.724 1.837 1.00 0.00 O ATOM 304 CB ASP A 172 0.952 -1.683 1.578 1.00 0.00 C ATOM 305 CG ASP A 172 -0.532 -1.598 1.881 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.173 -2.662 2.011 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.052 -0.467 1.987 1.00 0.00 O ATOM 0 H ASP A 172 1.852 0.097 3.048 1.00 0.00 H new ATOM 0 HA ASP A 172 1.230 -2.670 3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.285 -0.743 1.139 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.125 -2.461 0.834 1.00 0.00 H new ATOM 312 N ALA A 173 4.228 -1.999 2.762 1.00 0.00 N ATOM 313 CA ALA A 173 5.540 -2.544 2.438 1.00 0.00 C ATOM 314 C ALA A 173 5.854 -3.719 3.352 1.00 0.00 C ATOM 315 O ALA A 173 5.886 -4.871 2.920 1.00 0.00 O ATOM 316 CB ALA A 173 6.617 -1.481 2.578 1.00 0.00 C ATOM 0 H ALA A 173 4.250 -1.105 3.253 1.00 0.00 H new ATOM 0 HA ALA A 173 5.523 -2.885 1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.587 -1.912 2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.403 -0.655 1.900 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.634 -1.113 3.604 1.00 0.00 H new ATOM 322 N GLY A 174 6.069 -3.410 4.625 1.00 0.00 N ATOM 323 CA GLY A 174 6.359 -4.434 5.607 1.00 0.00 C ATOM 324 C GLY A 174 5.246 -4.567 6.631 1.00 0.00 C ATOM 325 O GLY A 174 5.183 -5.553 7.365 1.00 0.00 O ATOM 0 H GLY A 174 6.047 -2.460 4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.505 -5.389 5.103 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.293 -4.196 6.115 1.00 0.00 H new ATOM 329 N TYR A 175 4.364 -3.565 6.678 1.00 0.00 N ATOM 330 CA TYR A 175 3.237 -3.556 7.611 1.00 0.00 C ATOM 331 C TYR A 175 3.676 -3.174 9.027 1.00 0.00 C ATOM 332 O TYR A 175 2.989 -2.416 9.711 1.00 0.00 O ATOM 333 CB TYR A 175 2.542 -4.921 7.633 1.00 0.00 C ATOM 334 CG TYR A 175 1.134 -4.875 8.183 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.223 -3.927 7.734 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.716 -5.780 9.151 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.065 -3.882 8.234 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.570 -5.742 9.655 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.456 -4.792 9.194 1.00 0.00 C ATOM 340 OH TYR A 175 -2.737 -4.749 9.695 1.00 0.00 O ATOM 0 H TYR A 175 4.411 -2.744 6.075 1.00 0.00 H new ATOM 0 HA TYR A 175 2.534 -2.801 7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.514 -5.322 6.620 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.135 -5.612 8.233 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.526 -3.214 6.982 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.408 -6.525 9.515 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.761 -3.139 7.875 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.879 -6.453 10.407 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.852 -5.458 10.362 1.00 0.00 H new ATOM 350 N PHE A 176 4.815 -3.703 9.466 1.00 0.00 N ATOM 351 CA PHE A 176 5.327 -3.413 10.802 1.00 0.00 C ATOM 352 C PHE A 176 6.334 -2.263 10.775 1.00 0.00 C ATOM 353 O PHE A 176 6.662 -1.692 11.814 1.00 0.00 O ATOM 354 CB PHE A 176 5.979 -4.664 11.399 1.00 0.00 C ATOM 355 CG PHE A 176 7.276 -5.041 10.736 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.284 -5.820 9.590 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.486 -4.613 11.259 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.473 -6.166 8.977 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.679 -4.956 10.651 1.00 0.00 C ATOM 360 CZ PHE A 176 9.673 -5.732 9.509 1.00 0.00 C ATOM 0 H PHE A 176 5.400 -4.333 8.917 1.00 0.00 H new ATOM 0 HA PHE A 176 4.485 -3.111 11.425 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.158 -4.499 12.461 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.283 -5.499 11.319 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.349 -6.161 9.171 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.497 -4.005 12.151 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.465 -6.774 8.084 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.615 -4.617 11.069 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.604 -6.000 9.032 1.00 0.00 H new