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 2.206 2.546 0.680 1.00 0.00 N ATOM 244 CA ILE A 169 2.955 1.514 -0.024 1.00 0.00 C ATOM 245 C ILE A 169 4.125 1.036 0.827 1.00 0.00 C ATOM 246 O ILE A 169 4.416 -0.157 0.895 1.00 0.00 O ATOM 247 CB ILE A 169 3.476 2.031 -1.383 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.706 0.863 -2.344 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.753 2.845 -1.212 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.468 1.219 -3.795 1.00 0.00 C ATOM 0 HA ILE A 169 2.279 0.679 -0.209 1.00 0.00 H new ATOM 0 HB ILE A 169 2.717 2.689 -1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.729 0.505 -2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.047 0.040 -2.067 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.095 3.195 -2.186 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.555 3.702 -0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.524 2.221 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 169 3.650 0.344 -4.419 1.00 0.00 H new ATOM 0 HD12 ILE A 169 2.437 1.549 -3.924 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.145 2.021 -4.089 1.00 0.00 H new ATOM 262 N ILE A 170 4.779 1.990 1.475 1.00 0.00 N ATOM 263 CA ILE A 170 5.919 1.710 2.340 1.00 0.00 C ATOM 264 C ILE A 170 5.462 1.080 3.650 1.00 0.00 C ATOM 265 O ILE A 170 6.029 0.088 4.106 1.00 0.00 O ATOM 266 CB ILE A 170 6.716 2.992 2.654 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.935 3.811 1.380 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.045 2.642 3.306 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.094 5.067 1.319 1.00 0.00 C ATOM 0 H ILE A 170 4.536 2.979 1.417 1.00 0.00 H new ATOM 0 HA ILE A 170 6.564 1.014 1.803 1.00 0.00 H new ATOM 0 HB ILE A 170 6.140 3.598 3.354 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.988 4.084 1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.708 3.189 0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.597 3.557 3.522 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.863 2.100 4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.629 2.017 2.630 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.300 5.598 0.390 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.038 4.800 1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.337 5.709 2.166 1.00 0.00 H new ATOM 281 N LEU A 171 4.421 1.654 4.246 1.00 0.00 N ATOM 282 CA LEU A 171 3.881 1.131 5.494 1.00 0.00 C ATOM 283 C LEU A 171 3.319 -0.262 5.255 1.00 0.00 C ATOM 284 O LEU A 171 3.689 -1.223 5.930 1.00 0.00 O ATOM 285 CB LEU A 171 2.789 2.057 6.033 1.00 0.00 C ATOM 286 CG LEU A 171 3.288 3.385 6.608 1.00 0.00 C ATOM 287 CD1 LEU A 171 4.379 3.147 7.640 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.793 4.291 5.494 1.00 0.00 C ATOM 0 H LEU A 171 3.938 2.477 3.886 1.00 0.00 H new ATOM 0 HA LEU A 171 4.679 1.077 6.235 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.085 2.269 5.229 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.236 1.528 6.809 1.00 0.00 H new ATOM 0 HG LEU A 171 2.453 3.880 7.103 1.00 0.00 H new ATOM 0 HD11 LEU A 171 4.720 4.103 8.036 1.00 0.00 H new ATOM 0 HD12 LEU A 171 3.984 2.537 8.453 1.00 0.00 H new ATOM 0 HD13 LEU A 171 5.216 2.629 7.172 1.00 0.00 H new ATOM 0 HD21 LEU A 171 4.144 5.231 5.920 1.00 0.00 H new ATOM 0 HD22 LEU A 171 4.614 3.801 4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.983 4.491 4.792 1.00 0.00 H new ATOM 300 N ASP A 172 2.442 -0.363 4.262 1.00 0.00 N ATOM 301 CA ASP A 172 1.841 -1.633 3.890 1.00 0.00 C ATOM 302 C ASP A 172 2.841 -2.510 3.134 1.00 0.00 C ATOM 303 O ASP A 172 2.510 -3.623 2.724 1.00 0.00 O ATOM 304 CB ASP A 172 0.595 -1.403 3.032 1.00 0.00 C ATOM 305 CG ASP A 172 -0.321 -2.610 3.012 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.048 -2.820 4.005 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.311 -3.346 2.002 1.00 0.00 O ATOM 0 H ASP A 172 2.131 0.428 3.698 1.00 0.00 H new ATOM 0 HA ASP A 172 1.551 -2.149 4.805 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.048 -0.541 3.414 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.898 -1.163 2.013 1.00 0.00 H new ATOM 312 N ALA A 173 4.068 -2.011 2.956 1.00 0.00 N ATOM 313 CA ALA A 173 5.097 -2.768 2.256 1.00 0.00 C ATOM 314 C ALA A 173 5.584 -3.908 3.138 1.00 0.00 C ATOM 315 O ALA A 173 5.567 -5.073 2.740 1.00 0.00 O ATOM 316 CB ALA A 173 6.262 -1.864 1.870 1.00 0.00 C ATOM 0 H ALA A 173 4.366 -1.093 3.286 1.00 0.00 H new ATOM 0 HA ALA A 173 4.669 -3.180 1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.019 -2.449 1.348 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.904 -1.068 1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.697 -1.427 2.769 1.00 0.00 H new ATOM 322 N GLY A 174 5.990 -3.559 4.354 1.00 0.00 N ATOM 323 CA GLY A 174 6.447 -4.553 5.304 1.00 0.00 C ATOM 324 C GLY A 174 5.413 -4.797 6.386 1.00 0.00 C ATOM 325 O GLY A 174 5.450 -5.816 7.075 1.00 0.00 O ATOM 0 H GLY A 174 6.010 -2.599 4.699 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.659 -5.487 4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.381 -4.223 5.758 1.00 0.00 H new ATOM 329 N TYR A 175 4.484 -3.846 6.527 1.00 0.00 N ATOM 330 CA TYR A 175 3.411 -3.924 7.520 1.00 0.00 C ATOM 331 C TYR A 175 3.911 -3.611 8.931 1.00 0.00 C ATOM 332 O TYR A 175 3.139 -3.171 9.783 1.00 0.00 O ATOM 333 CB TYR A 175 2.747 -5.304 7.499 1.00 0.00 C ATOM 334 CG TYR A 175 1.545 -5.409 8.411 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.617 -4.378 8.491 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.340 -6.538 9.193 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.480 -4.469 9.325 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.244 -6.637 10.029 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.662 -5.600 10.091 1.00 0.00 C ATOM 340 OH TYR A 175 -1.755 -5.696 10.922 1.00 0.00 O ATOM 0 H TYR A 175 4.456 -3.001 5.956 1.00 0.00 H new ATOM 0 HA TYR A 175 2.674 -3.168 7.249 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.440 -5.535 6.479 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.481 -6.056 7.790 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.756 -3.491 7.891 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.048 -7.352 9.147 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.191 -3.658 9.377 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.098 -7.522 10.630 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.735 -6.556 11.391 1.00 0.00 H new ATOM 350 N PHE A 176 5.197 -3.836 9.178 1.00 0.00 N ATOM 351 CA PHE A 176 5.779 -3.571 10.488 1.00 0.00 C ATOM 352 C PHE A 176 6.477 -2.213 10.518 1.00 0.00 C ATOM 353 O PHE A 176 7.246 -1.923 11.434 1.00 0.00 O ATOM 354 CB PHE A 176 6.773 -4.674 10.851 1.00 0.00 C ATOM 355 CG PHE A 176 7.862 -4.850 9.832 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.854 -3.893 9.688 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.892 -5.970 9.017 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.856 -4.050 8.749 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.892 -6.132 8.077 1.00 0.00 C ATOM 360 CZ PHE A 176 9.875 -5.172 7.942 1.00 0.00 C ATOM 0 H PHE A 176 5.855 -4.201 8.489 1.00 0.00 H new ATOM 0 HA PHE A 176 4.971 -3.555 11.220 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.222 -4.445 11.817 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.235 -5.615 10.965 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.844 -3.015 10.316 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.126 -6.724 9.117 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.623 -3.297 8.646 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.905 -7.010 7.448 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.657 -5.297 7.208 1.00 0.00 H new