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 2.751 2.276 -0.107 1.00 0.00 N ATOM 244 CA ILE A 169 3.805 1.350 -0.503 1.00 0.00 C ATOM 245 C ILE A 169 4.663 0.942 0.691 1.00 0.00 C ATOM 246 O ILE A 169 5.050 -0.216 0.827 1.00 0.00 O ATOM 247 CB ILE A 169 4.705 1.969 -1.594 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.372 0.869 -2.419 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.753 2.896 -0.987 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.336 0.017 -1.623 1.00 0.00 C ATOM 0 HA ILE A 169 3.317 0.462 -0.904 1.00 0.00 H new ATOM 0 HB ILE A 169 4.075 2.567 -2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.601 0.228 -2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.906 1.325 -3.253 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.371 3.316 -1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.257 3.703 -0.448 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.382 2.332 -0.298 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.772 -0.743 -2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.129 0.646 -1.218 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.803 -0.467 -0.805 1.00 0.00 H new ATOM 262 N ILE A 170 4.961 1.919 1.535 1.00 0.00 N ATOM 263 CA ILE A 170 5.789 1.708 2.721 1.00 0.00 C ATOM 264 C ILE A 170 5.037 0.957 3.815 1.00 0.00 C ATOM 265 O ILE A 170 5.501 -0.074 4.301 1.00 0.00 O ATOM 266 CB ILE A 170 6.293 3.047 3.294 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.857 3.929 2.179 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.342 2.802 4.369 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.969 5.102 1.827 1.00 0.00 C ATOM 0 H ILE A 170 4.638 2.880 1.420 1.00 0.00 H new ATOM 0 HA ILE A 170 6.638 1.105 2.399 1.00 0.00 H new ATOM 0 HB ILE A 170 5.451 3.569 3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.835 4.303 2.482 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.011 3.320 1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.688 3.757 4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.906 2.213 5.175 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.184 2.261 3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.432 5.683 1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.998 4.736 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.836 5.734 2.705 1.00 0.00 H new ATOM 281 N LEU A 171 3.874 1.469 4.204 1.00 0.00 N ATOM 282 CA LEU A 171 3.084 0.822 5.244 1.00 0.00 C ATOM 283 C LEU A 171 2.660 -0.566 4.782 1.00 0.00 C ATOM 284 O LEU A 171 2.859 -1.556 5.481 1.00 0.00 O ATOM 285 CB LEU A 171 1.855 1.667 5.593 1.00 0.00 C ATOM 286 CG LEU A 171 0.958 2.034 4.408 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.141 0.998 4.231 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.360 3.419 4.602 1.00 0.00 C ATOM 0 H LEU A 171 3.462 2.319 3.820 1.00 0.00 H new ATOM 0 HA LEU A 171 3.696 0.726 6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.258 1.125 6.326 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.191 2.587 6.073 1.00 0.00 H new ATOM 0 HG LEU A 171 1.568 2.046 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.769 1.275 3.384 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.306 0.021 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.749 0.954 5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.275 3.664 3.750 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.236 3.434 5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.161 4.154 4.680 1.00 0.00 H new ATOM 300 N ASP A 172 2.099 -0.628 3.584 1.00 0.00 N ATOM 301 CA ASP A 172 1.668 -1.892 3.001 1.00 0.00 C ATOM 302 C ASP A 172 2.865 -2.711 2.513 1.00 0.00 C ATOM 303 O ASP A 172 2.693 -3.810 1.985 1.00 0.00 O ATOM 304 CB ASP A 172 0.697 -1.647 1.845 1.00 0.00 C ATOM 305 CG ASP A 172 -0.326 -2.757 1.708 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.544 -3.491 2.695 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.910 -2.893 0.612 1.00 0.00 O ATOM 0 H ASP A 172 1.930 0.186 2.993 1.00 0.00 H new ATOM 0 HA ASP A 172 1.157 -2.460 3.779 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.182 -0.699 2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.258 -1.556 0.915 1.00 0.00 H new ATOM 312 N ALA A 173 4.080 -2.185 2.697 1.00 0.00 N ATOM 313 CA ALA A 173 5.279 -2.895 2.276 1.00 0.00 C ATOM 314 C ALA A 173 5.524 -4.069 3.213 1.00 0.00 C ATOM 315 O ALA A 173 5.339 -5.228 2.842 1.00 0.00 O ATOM 316 CB ALA A 173 6.486 -1.966 2.267 1.00 0.00 C ATOM 0 H ALA A 173 4.253 -1.278 3.131 1.00 0.00 H new ATOM 0 HA ALA A 173 5.132 -3.264 1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.369 -2.520 1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.306 -1.142 1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.648 -1.570 3.269 1.00 0.00 H new ATOM 322 N GLY A 174 5.907 -3.748 4.443 1.00 0.00 N ATOM 323 CA GLY A 174 6.136 -4.767 5.444 1.00 0.00 C ATOM 324 C GLY A 174 5.063 -4.726 6.516 1.00 0.00 C ATOM 325 O GLY A 174 4.808 -5.719 7.198 1.00 0.00 O ATOM 0 H GLY A 174 6.063 -2.793 4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.147 -5.750 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.116 -4.621 5.899 1.00 0.00 H new ATOM 329 N TYR A 175 4.428 -3.559 6.652 1.00 0.00 N ATOM 330 CA TYR A 175 3.363 -3.344 7.630 1.00 0.00 C ATOM 331 C TYR A 175 3.911 -3.203 9.049 1.00 0.00 C ATOM 332 O TYR A 175 3.269 -2.596 9.906 1.00 0.00 O ATOM 333 CB TYR A 175 2.332 -4.474 7.569 1.00 0.00 C ATOM 334 CG TYR A 175 1.045 -4.163 8.301 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.440 -2.918 8.182 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.436 -5.115 9.108 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.737 -2.632 8.848 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.741 -4.836 9.777 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.323 -3.594 9.643 1.00 0.00 C ATOM 340 OH TYR A 175 -2.495 -3.313 10.308 1.00 0.00 O ATOM 0 H TYR A 175 4.639 -2.737 6.086 1.00 0.00 H new ATOM 0 HA TYR A 175 2.873 -2.406 7.370 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.103 -4.689 6.525 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.771 -5.378 7.992 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.896 -2.162 7.560 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.889 -6.089 9.215 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.195 -1.659 8.746 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.202 -5.587 10.401 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.775 -4.098 10.823 1.00 0.00 H new ATOM 350 N PHE A 176 5.103 -3.735 9.290 1.00 0.00 N ATOM 351 CA PHE A 176 5.725 -3.628 10.601 1.00 0.00 C ATOM 352 C PHE A 176 6.676 -2.437 10.619 1.00 0.00 C ATOM 353 O PHE A 176 7.610 -2.380 11.418 1.00 0.00 O ATOM 354 CB PHE A 176 6.480 -4.915 10.944 1.00 0.00 C ATOM 355 CG PHE A 176 6.155 -5.451 12.309 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.305 -4.655 13.433 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.698 -6.749 12.467 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.005 -5.145 14.690 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.397 -7.245 13.721 1.00 0.00 C ATOM 360 CZ PHE A 176 5.550 -6.442 14.834 1.00 0.00 C ATOM 0 H PHE A 176 5.655 -4.242 8.598 1.00 0.00 H new ATOM 0 HA PHE A 176 4.948 -3.478 11.351 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.246 -5.675 10.198 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.552 -4.727 10.881 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.660 -3.641 13.326 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.575 -7.381 11.600 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.126 -4.515 15.559 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.043 -8.259 13.831 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.315 -6.827 15.815 1.00 0.00 H new