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 2.102 2.338 0.088 1.00 0.00 N ATOM 244 CA ILE A 169 2.987 1.259 -0.343 1.00 0.00 C ATOM 245 C ILE A 169 4.087 1.004 0.676 1.00 0.00 C ATOM 246 O ILE A 169 4.537 -0.126 0.850 1.00 0.00 O ATOM 247 CB ILE A 169 3.649 1.588 -1.690 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.178 3.021 -1.674 1.00 0.00 C ATOM 249 CG2 ILE A 169 2.666 1.387 -2.833 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.290 3.271 -2.668 1.00 0.00 C ATOM 0 HA ILE A 169 2.366 0.369 -0.443 1.00 0.00 H new ATOM 0 HB ILE A 169 4.487 0.909 -1.846 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.355 3.705 -1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.539 3.254 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 169 3.154 1.625 -3.778 1.00 0.00 H new ATOM 0 HG22 ILE A 169 2.333 0.349 -2.848 1.00 0.00 H new ATOM 0 HG23 ILE A 169 1.806 2.042 -2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.614 4.309 -2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.130 2.613 -2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.928 3.071 -3.677 1.00 0.00 H new ATOM 262 N ILE A 170 4.511 2.065 1.341 1.00 0.00 N ATOM 263 CA ILE A 170 5.559 1.982 2.345 1.00 0.00 C ATOM 264 C ILE A 170 5.041 1.332 3.623 1.00 0.00 C ATOM 265 O ILE A 170 5.723 0.507 4.230 1.00 0.00 O ATOM 266 CB ILE A 170 6.123 3.379 2.669 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.534 4.109 1.384 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.301 3.270 3.626 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.184 3.216 0.345 1.00 0.00 C ATOM 0 H ILE A 170 4.140 3.005 1.201 1.00 0.00 H new ATOM 0 HA ILE A 170 6.357 1.364 1.934 1.00 0.00 H new ATOM 0 HB ILE A 170 5.340 3.961 3.155 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.652 4.575 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.225 4.912 1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.686 4.266 3.844 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.975 2.797 4.552 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.087 2.669 3.169 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.444 3.808 -0.532 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.087 2.770 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.489 2.427 0.057 1.00 0.00 H new ATOM 281 N LEU A 171 3.823 1.691 4.018 1.00 0.00 N ATOM 282 CA LEU A 171 3.217 1.116 5.213 1.00 0.00 C ATOM 283 C LEU A 171 2.951 -0.365 4.980 1.00 0.00 C ATOM 284 O LEU A 171 3.424 -1.221 5.727 1.00 0.00 O ATOM 285 CB LEU A 171 1.915 1.839 5.562 1.00 0.00 C ATOM 286 CG LEU A 171 2.054 3.344 5.805 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.712 3.948 6.191 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.092 3.615 6.882 1.00 0.00 C ATOM 0 H LEU A 171 3.240 2.372 3.532 1.00 0.00 H new ATOM 0 HA LEU A 171 3.904 1.235 6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.202 1.682 4.753 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.491 1.380 6.455 1.00 0.00 H new ATOM 0 HG LEU A 171 2.388 3.814 4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.830 5.018 6.360 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.005 3.784 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.349 3.475 7.103 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.178 4.690 7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.787 3.133 7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.056 3.217 6.566 1.00 0.00 H new ATOM 300 N ASP A 172 2.207 -0.657 3.916 1.00 0.00 N ATOM 301 CA ASP A 172 1.894 -2.032 3.550 1.00 0.00 C ATOM 302 C ASP A 172 3.106 -2.730 2.944 1.00 0.00 C ATOM 303 O ASP A 172 3.026 -3.897 2.559 1.00 0.00 O ATOM 304 CB ASP A 172 0.733 -2.082 2.556 1.00 0.00 C ATOM 305 CG ASP A 172 1.032 -1.340 1.268 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.166 -1.462 0.760 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.129 -0.640 0.764 1.00 0.00 O ATOM 0 H ASP A 172 1.809 0.045 3.291 1.00 0.00 H new ATOM 0 HA ASP A 172 1.606 -2.552 4.464 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.502 -3.122 2.326 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.155 -1.653 3.020 1.00 0.00 H new ATOM 312 N ALA A 173 4.231 -2.022 2.853 1.00 0.00 N ATOM 313 CA ALA A 173 5.431 -2.607 2.286 1.00 0.00 C ATOM 314 C ALA A 173 5.990 -3.645 3.248 1.00 0.00 C ATOM 315 O ALA A 173 6.379 -4.745 2.850 1.00 0.00 O ATOM 316 CB ALA A 173 6.474 -1.535 1.997 1.00 0.00 C ATOM 0 H ALA A 173 4.330 -1.055 3.162 1.00 0.00 H new ATOM 0 HA ALA A 173 5.176 -3.088 1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.364 -1.999 1.572 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.068 -0.814 1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.737 -1.025 2.923 1.00 0.00 H new ATOM 322 N GLY A 174 5.995 -3.286 4.525 1.00 0.00 N ATOM 323 CA GLY A 174 6.469 -4.181 5.560 1.00 0.00 C ATOM 324 C GLY A 174 5.384 -4.472 6.579 1.00 0.00 C ATOM 325 O GLY A 174 5.414 -5.501 7.255 1.00 0.00 O ATOM 0 H GLY A 174 5.675 -2.379 4.864 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.807 -5.114 5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.330 -3.738 6.060 1.00 0.00 H new ATOM 329 N TYR A 175 4.417 -3.558 6.686 1.00 0.00 N ATOM 330 CA TYR A 175 3.301 -3.695 7.620 1.00 0.00 C ATOM 331 C TYR A 175 3.729 -3.406 9.055 1.00 0.00 C ATOM 332 O TYR A 175 3.007 -2.750 9.805 1.00 0.00 O ATOM 333 CB TYR A 175 2.683 -5.094 7.524 1.00 0.00 C ATOM 334 CG TYR A 175 1.170 -5.086 7.485 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.481 -4.163 6.709 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.432 -6.003 8.225 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.900 -4.151 6.671 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.951 -5.997 8.191 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.611 -5.070 7.414 1.00 0.00 C ATOM 340 OH TYR A 175 -2.987 -5.062 7.379 1.00 0.00 O ATOM 0 H TYR A 175 4.387 -2.705 6.128 1.00 0.00 H new ATOM 0 HA TYR A 175 2.550 -2.957 7.339 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.059 -5.587 6.628 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.013 -5.687 8.377 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.034 -3.442 6.125 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.946 -6.731 8.835 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.420 -3.426 6.063 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.511 -6.716 8.771 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.333 -5.774 7.957 1.00 0.00 H new ATOM 350 N PHE A 176 4.902 -3.892 9.433 1.00 0.00 N ATOM 351 CA PHE A 176 5.420 -3.679 10.776 1.00 0.00 C ATOM 352 C PHE A 176 6.330 -2.451 10.823 1.00 0.00 C ATOM 353 O PHE A 176 6.759 -2.026 11.895 1.00 0.00 O ATOM 354 CB PHE A 176 6.186 -4.916 11.233 1.00 0.00 C ATOM 355 CG PHE A 176 5.298 -6.075 11.588 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.169 -5.888 12.369 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.595 -7.352 11.140 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.352 -6.953 12.696 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.781 -8.422 11.463 1.00 0.00 C ATOM 360 CZ PHE A 176 3.658 -8.222 12.242 1.00 0.00 C ATOM 0 H PHE A 176 5.514 -4.438 8.827 1.00 0.00 H new ATOM 0 HA PHE A 176 4.580 -3.504 11.448 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.871 -5.222 10.442 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.795 -4.657 12.099 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.925 -4.898 12.726 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.472 -7.514 10.531 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.475 -6.794 13.306 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.023 -9.412 11.107 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.020 -9.056 12.496 1.00 0.00 H new