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 3.495 3.182 1.396 1.00 0.00 N ATOM 244 CA ILE A 169 4.712 2.508 0.950 1.00 0.00 C ATOM 245 C ILE A 169 5.260 1.609 2.052 1.00 0.00 C ATOM 246 O ILE A 169 5.589 0.449 1.824 1.00 0.00 O ATOM 247 CB ILE A 169 5.801 3.530 0.514 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.331 3.174 -0.875 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.953 3.609 1.520 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.093 1.867 -0.918 1.00 0.00 C ATOM 0 HA ILE A 169 4.450 1.898 0.086 1.00 0.00 H new ATOM 0 HB ILE A 169 5.333 4.514 0.481 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.494 3.119 -1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.982 3.976 -1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.689 4.335 1.174 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.567 3.918 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 169 7.424 2.630 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.438 1.680 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.951 1.924 -0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.439 1.054 -0.602 1.00 0.00 H new ATOM 262 N ILE A 170 5.367 2.188 3.237 1.00 0.00 N ATOM 263 CA ILE A 170 5.889 1.513 4.411 1.00 0.00 C ATOM 264 C ILE A 170 4.863 0.571 5.029 1.00 0.00 C ATOM 265 O ILE A 170 5.187 -0.555 5.405 1.00 0.00 O ATOM 266 CB ILE A 170 6.340 2.538 5.457 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.144 3.388 5.889 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.469 3.397 4.897 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.490 4.797 6.325 1.00 0.00 C ATOM 0 H ILE A 170 5.089 3.154 3.411 1.00 0.00 H new ATOM 0 HA ILE A 170 6.743 0.917 4.088 1.00 0.00 H new ATOM 0 HB ILE A 170 6.725 2.022 6.337 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.437 3.442 5.061 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.635 2.883 6.710 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.782 4.122 5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.314 2.761 4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.120 3.923 4.009 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.580 5.323 6.613 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.171 4.758 7.175 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.969 5.326 5.501 1.00 0.00 H new ATOM 281 N LEU A 171 3.623 1.033 5.124 1.00 0.00 N ATOM 282 CA LEU A 171 2.555 0.218 5.685 1.00 0.00 C ATOM 283 C LEU A 171 2.338 -1.000 4.803 1.00 0.00 C ATOM 284 O LEU A 171 2.427 -2.138 5.261 1.00 0.00 O ATOM 285 CB LEU A 171 1.262 1.031 5.798 1.00 0.00 C ATOM 286 CG LEU A 171 0.029 0.236 6.230 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.200 -0.287 7.648 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.221 1.096 6.125 1.00 0.00 C ATOM 0 H LEU A 171 3.333 1.963 4.821 1.00 0.00 H new ATOM 0 HA LEU A 171 2.839 -0.106 6.686 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.421 1.840 6.511 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.057 1.493 4.832 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.082 -0.618 5.561 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.687 -0.850 7.938 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.073 -0.938 7.693 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.337 0.551 8.331 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.089 0.515 6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.118 1.968 6.770 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.353 1.422 5.093 1.00 0.00 H new ATOM 300 N ASP A 172 2.087 -0.755 3.525 1.00 0.00 N ATOM 301 CA ASP A 172 1.897 -1.838 2.575 1.00 0.00 C ATOM 302 C ASP A 172 3.231 -2.512 2.253 1.00 0.00 C ATOM 303 O ASP A 172 3.269 -3.517 1.542 1.00 0.00 O ATOM 304 CB ASP A 172 1.243 -1.320 1.294 1.00 0.00 C ATOM 305 CG ASP A 172 0.591 -2.429 0.492 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.307 -3.105 -0.278 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.635 -2.621 0.632 1.00 0.00 O ATOM 0 H ASP A 172 2.011 0.180 3.125 1.00 0.00 H new ATOM 0 HA ASP A 172 1.236 -2.577 3.028 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.494 -0.570 1.549 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.995 -0.824 0.680 1.00 0.00 H new ATOM 312 N ALA A 173 4.326 -1.966 2.791 1.00 0.00 N ATOM 313 CA ALA A 173 5.646 -2.535 2.562 1.00 0.00 C ATOM 314 C ALA A 173 5.795 -3.815 3.370 1.00 0.00 C ATOM 315 O ALA A 173 5.849 -4.916 2.821 1.00 0.00 O ATOM 316 CB ALA A 173 6.738 -1.549 2.947 1.00 0.00 C ATOM 0 H ALA A 173 4.319 -1.136 3.384 1.00 0.00 H new ATOM 0 HA ALA A 173 5.748 -2.758 1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.714 -1.999 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.639 -0.644 2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.297 4.003 1.00 0.00 H new ATOM 322 N GLY A 174 5.839 -3.649 4.686 1.00 0.00 N ATOM 323 CA GLY A 174 5.955 -4.778 5.586 1.00 0.00 C ATOM 324 C GLY A 174 4.924 -4.716 6.700 1.00 0.00 C ATOM 325 O GLY A 174 4.918 -5.561 7.594 1.00 0.00 O ATOM 0 H GLY A 174 5.796 -2.741 5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.830 -5.705 5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.956 -4.799 6.017 1.00 0.00 H new ATOM 329 N TYR A 175 4.048 -3.706 6.642 1.00 0.00 N ATOM 330 CA TYR A 175 2.998 -3.517 7.642 1.00 0.00 C ATOM 331 C TYR A 175 3.563 -3.054 8.985 1.00 0.00 C ATOM 332 O TYR A 175 3.013 -2.148 9.611 1.00 0.00 O ATOM 333 CB TYR A 175 2.185 -4.801 7.815 1.00 0.00 C ATOM 334 CG TYR A 175 1.063 -4.673 8.818 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.327 -4.652 10.182 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.258 -4.569 8.403 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.304 -4.533 11.103 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.286 -4.449 9.318 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.000 -4.432 10.667 1.00 0.00 C ATOM 340 OH TYR A 175 -2.020 -4.312 11.581 1.00 0.00 O ATOM 0 H TYR A 175 4.049 -3.002 5.904 1.00 0.00 H new ATOM 0 HA TYR A 175 2.339 -2.729 7.278 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.768 -5.090 6.850 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.852 -5.604 8.128 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.347 -4.730 10.527 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.486 -4.582 7.347 1.00 0.00 H new ATOM 0 HE1 TYR A 175 0.525 -4.519 12.160 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.308 -4.369 8.979 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.877 -4.251 11.109 1.00 0.00 H new ATOM 350 N PHE A 176 4.655 -3.669 9.426 1.00 0.00 N ATOM 351 CA PHE A 176 5.274 -3.299 10.693 1.00 0.00 C ATOM 352 C PHE A 176 6.448 -2.341 10.481 1.00 0.00 C ATOM 353 O PHE A 176 7.205 -2.061 11.409 1.00 0.00 O ATOM 354 CB PHE A 176 5.744 -4.552 11.429 1.00 0.00 C ATOM 355 CG PHE A 176 6.516 -5.504 10.560 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.737 -5.136 10.020 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.019 -6.768 10.283 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.449 -6.010 9.219 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.726 -7.645 9.484 1.00 0.00 C ATOM 360 CZ PHE A 176 7.942 -7.266 8.951 1.00 0.00 C ATOM 0 H PHE A 176 5.128 -4.423 8.927 1.00 0.00 H new ATOM 0 HA PHE A 176 4.527 -2.784 11.297 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.367 -4.256 12.273 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.877 -5.069 11.840 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.138 -4.155 10.227 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.068 -7.070 10.697 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.400 -5.711 8.804 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.328 -8.627 9.276 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.496 -7.951 8.326 1.00 0.00 H new