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 -104:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.983 2.966 0.275 1.00 0.00 N ATOM 244 CA ILE A 169 3.820 1.791 0.430 1.00 0.00 C ATOM 245 C ILE A 169 4.110 1.557 1.919 1.00 0.00 C ATOM 246 O ILE A 169 3.200 1.188 2.648 1.00 0.00 O ATOM 247 CB ILE A 169 5.119 1.914 -0.406 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.056 0.732 -0.139 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.815 3.241 -0.132 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.486 0.009 -1.396 1.00 0.00 C ATOM 0 HA ILE A 169 3.288 0.920 0.047 1.00 0.00 H new ATOM 0 HB ILE A 169 4.847 1.890 -1.461 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.942 1.091 0.385 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.557 0.026 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.724 3.305 -0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.149 4.062 -0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.071 3.306 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.148 -0.816 -1.133 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.607 -0.380 -1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.013 0.702 -2.052 1.00 0.00 H new ATOM 262 N ILE A 170 5.351 1.796 2.365 1.00 0.00 N ATOM 263 CA ILE A 170 5.751 1.640 3.771 1.00 0.00 C ATOM 264 C ILE A 170 4.861 0.665 4.531 1.00 0.00 C ATOM 265 O ILE A 170 5.304 -0.392 4.980 1.00 0.00 O ATOM 266 CB ILE A 170 5.747 2.993 4.507 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.112 4.129 3.548 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.710 2.958 5.685 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.467 3.961 2.896 1.00 0.00 C ATOM 0 H ILE A 170 6.110 2.105 1.757 1.00 0.00 H new ATOM 0 HA ILE A 170 6.762 1.234 3.747 1.00 0.00 H new ATOM 0 HB ILE A 170 4.742 3.176 4.887 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.350 4.196 2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.095 5.073 4.093 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.696 3.921 6.195 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.407 2.175 6.380 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.718 2.753 5.325 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.657 4.803 2.230 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.239 3.925 3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.482 3.034 2.322 1.00 0.00 H new ATOM 281 N LEU A 171 3.601 1.045 4.662 1.00 0.00 N ATOM 282 CA LEU A 171 2.612 0.230 5.362 1.00 0.00 C ATOM 283 C LEU A 171 2.316 -1.052 4.588 1.00 0.00 C ATOM 284 O LEU A 171 2.382 -2.151 5.140 1.00 0.00 O ATOM 285 CB LEU A 171 1.313 1.017 5.594 1.00 0.00 C ATOM 286 CG LEU A 171 0.903 1.991 4.480 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.610 2.030 4.341 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.450 3.384 4.764 1.00 0.00 C ATOM 0 H LEU A 171 3.233 1.921 4.290 1.00 0.00 H new ATOM 0 HA LEU A 171 3.032 -0.038 6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.502 0.304 5.741 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.415 1.580 6.522 1.00 0.00 H new ATOM 0 HG LEU A 171 1.327 1.640 3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.885 2.725 3.547 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.979 1.034 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.053 2.359 5.281 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.151 4.062 3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.054 3.744 5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.538 3.344 4.817 1.00 0.00 H new ATOM 300 N ASP A 172 2.005 -0.908 3.305 1.00 0.00 N ATOM 301 CA ASP A 172 1.717 -2.056 2.457 1.00 0.00 C ATOM 302 C ASP A 172 2.999 -2.815 2.130 1.00 0.00 C ATOM 303 O ASP A 172 2.958 -3.958 1.676 1.00 0.00 O ATOM 304 CB ASP A 172 1.029 -1.607 1.166 1.00 0.00 C ATOM 305 CG ASP A 172 -0.099 -2.536 0.763 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.184 -3.711 0.448 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.265 -2.087 0.759 1.00 0.00 O ATOM 0 H ASP A 172 1.946 -0.007 2.830 1.00 0.00 H new ATOM 0 HA ASP A 172 1.046 -2.722 2.999 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.637 -0.599 1.298 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.764 -1.561 0.362 1.00 0.00 H new ATOM 312 N ALA A 173 4.138 -2.168 2.365 1.00 0.00 N ATOM 313 CA ALA A 173 5.431 -2.776 2.097 1.00 0.00 C ATOM 314 C ALA A 173 5.811 -3.763 3.195 1.00 0.00 C ATOM 315 O ALA A 173 6.022 -4.946 2.934 1.00 0.00 O ATOM 316 CB ALA A 173 6.498 -1.698 1.958 1.00 0.00 C ATOM 0 H ALA A 173 4.188 -1.221 2.741 1.00 0.00 H new ATOM 0 HA ALA A 173 5.361 -3.328 1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.463 -2.164 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.238 -1.033 1.134 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.558 -1.124 2.883 1.00 0.00 H new ATOM 322 N GLY A 174 5.898 -3.265 4.424 1.00 0.00 N ATOM 323 CA GLY A 174 6.256 -4.117 5.544 1.00 0.00 C ATOM 324 C GLY A 174 5.172 -4.184 6.604 1.00 0.00 C ATOM 325 O GLY A 174 5.131 -5.127 7.393 1.00 0.00 O ATOM 0 H GLY A 174 5.727 -2.289 4.665 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.462 -5.123 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.177 -3.747 5.996 1.00 0.00 H new ATOM 329 N TYR A 175 4.296 -3.181 6.631 1.00 0.00 N ATOM 330 CA TYR A 175 3.207 -3.130 7.609 1.00 0.00 C ATOM 331 C TYR A 175 3.739 -2.841 9.015 1.00 0.00 C ATOM 332 O TYR A 175 3.219 -1.970 9.713 1.00 0.00 O ATOM 333 CB TYR A 175 2.400 -4.441 7.584 1.00 0.00 C ATOM 334 CG TYR A 175 2.077 -5.008 8.952 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.024 -4.502 9.705 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.826 -6.048 9.489 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.728 -5.015 10.954 1.00 0.00 C ATOM 338 CE2 TYR A 175 2.536 -6.567 10.736 1.00 0.00 C ATOM 339 CZ TYR A 175 1.487 -6.048 11.464 1.00 0.00 C ATOM 340 OH TYR A 175 1.195 -6.561 12.707 1.00 0.00 O ATOM 0 H TYR A 175 4.318 -2.391 5.986 1.00 0.00 H new ATOM 0 HA TYR A 175 2.542 -2.312 7.334 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.467 -4.268 7.047 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.960 -5.186 7.019 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.427 -3.694 9.308 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.649 -6.458 8.922 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.093 -4.610 11.527 1.00 0.00 H new ATOM 0 HE2 TYR A 175 3.128 -7.375 11.138 1.00 0.00 H new ATOM 0 HH TYR A 175 1.854 -6.238 13.357 1.00 0.00 H new ATOM 350 N PHE A 176 4.776 -3.566 9.427 1.00 0.00 N ATOM 351 CA PHE A 176 5.361 -3.367 10.746 1.00 0.00 C ATOM 352 C PHE A 176 6.508 -2.358 10.689 1.00 0.00 C ATOM 353 O PHE A 176 7.270 -2.217 11.645 1.00 0.00 O ATOM 354 CB PHE A 176 5.861 -4.700 11.311 1.00 0.00 C ATOM 355 CG PHE A 176 5.484 -4.920 12.747 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.167 -4.796 13.159 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.447 -5.252 13.687 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.817 -4.999 14.480 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.104 -5.456 15.010 1.00 0.00 C ATOM 360 CZ PHE A 176 4.786 -5.328 15.407 1.00 0.00 C ATOM 0 H PHE A 176 5.225 -4.292 8.869 1.00 0.00 H new ATOM 0 HA PHE A 176 4.588 -2.970 11.403 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.459 -5.515 10.709 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.946 -4.741 11.218 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.405 -4.538 12.439 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.478 -5.352 13.382 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.786 -4.900 14.787 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.864 -5.715 15.732 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.515 -5.485 16.441 1.00 0.00 H new