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 2.364 2.206 0.174 1.00 0.00 N ATOM 244 CA ILE A 169 3.556 1.516 -0.293 1.00 0.00 C ATOM 245 C ILE A 169 4.515 1.226 0.856 1.00 0.00 C ATOM 246 O ILE A 169 5.057 0.129 0.959 1.00 0.00 O ATOM 247 CB ILE A 169 4.289 2.334 -1.371 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.711 3.688 -0.808 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.402 2.511 -2.595 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.351 4.603 -1.829 1.00 0.00 C ATOM 0 HA ILE A 169 3.225 0.572 -0.726 1.00 0.00 H new ATOM 0 HB ILE A 169 5.185 1.793 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.836 4.184 -0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.412 3.528 0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 169 3.934 3.091 -3.349 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.146 1.533 -3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.490 3.035 -2.310 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.623 5.545 -1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.245 4.129 -2.233 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.646 4.795 -2.638 1.00 0.00 H new ATOM 262 N ILE A 170 4.718 2.221 1.715 1.00 0.00 N ATOM 263 CA ILE A 170 5.610 2.089 2.863 1.00 0.00 C ATOM 264 C ILE A 170 4.944 1.325 4.003 1.00 0.00 C ATOM 265 O ILE A 170 5.560 0.462 4.627 1.00 0.00 O ATOM 266 CB ILE A 170 6.069 3.467 3.384 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.624 4.314 2.236 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.115 3.298 4.477 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.680 5.405 1.778 1.00 0.00 C ATOM 0 H ILE A 170 4.272 3.135 1.636 1.00 0.00 H new ATOM 0 HA ILE A 170 6.479 1.530 2.517 1.00 0.00 H new ATOM 0 HB ILE A 170 5.207 3.983 3.807 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.564 4.767 2.551 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.851 3.663 1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.429 4.279 4.835 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.689 2.730 5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.977 2.765 4.076 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.139 5.965 0.963 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.748 4.958 1.432 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.472 6.079 2.609 1.00 0.00 H new ATOM 281 N LEU A 171 3.681 1.646 4.271 1.00 0.00 N ATOM 282 CA LEU A 171 2.941 0.980 5.337 1.00 0.00 C ATOM 283 C LEU A 171 2.767 -0.493 5.000 1.00 0.00 C ATOM 284 O LEU A 171 3.215 -1.372 5.738 1.00 0.00 O ATOM 285 CB LEU A 171 1.573 1.639 5.531 1.00 0.00 C ATOM 286 CG LEU A 171 1.593 3.000 6.234 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.890 2.834 7.717 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.612 3.925 5.584 1.00 0.00 C ATOM 0 H LEU A 171 3.152 2.358 3.768 1.00 0.00 H new ATOM 0 HA LEU A 171 3.504 1.071 6.266 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.105 1.761 4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.941 0.962 6.105 1.00 0.00 H new ATOM 0 HG LEU A 171 0.606 3.452 6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.900 3.812 8.198 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.121 2.212 8.175 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.863 2.358 7.842 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.611 4.886 6.098 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.604 3.479 5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.352 4.074 4.536 1.00 0.00 H new ATOM 300 N ASP A 172 2.128 -0.752 3.866 1.00 0.00 N ATOM 301 CA ASP A 172 1.903 -2.111 3.398 1.00 0.00 C ATOM 302 C ASP A 172 3.192 -2.730 2.850 1.00 0.00 C ATOM 303 O ASP A 172 3.175 -3.849 2.337 1.00 0.00 O ATOM 304 CB ASP A 172 0.818 -2.128 2.322 1.00 0.00 C ATOM 305 CG ASP A 172 0.191 -3.499 2.156 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.723 -4.303 1.362 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.832 -3.768 2.820 1.00 0.00 O ATOM 0 H ASP A 172 1.754 -0.031 3.250 1.00 0.00 H new ATOM 0 HA ASP A 172 1.574 -2.707 4.249 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.043 -1.406 2.579 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.247 -1.810 1.372 1.00 0.00 H new ATOM 312 N ALA A 173 4.310 -2.009 2.965 1.00 0.00 N ATOM 313 CA ALA A 173 5.587 -2.516 2.483 1.00 0.00 C ATOM 314 C ALA A 173 6.070 -3.626 3.403 1.00 0.00 C ATOM 315 O ALA A 173 6.373 -4.735 2.961 1.00 0.00 O ATOM 316 CB ALA A 173 6.620 -1.400 2.419 1.00 0.00 C ATOM 0 H ALA A 173 4.352 -1.080 3.385 1.00 0.00 H new ATOM 0 HA ALA A 173 5.453 -2.912 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.567 -1.801 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.272 -0.621 1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.762 -0.978 3.414 1.00 0.00 H new ATOM 322 N GLY A 174 6.114 -3.315 4.691 1.00 0.00 N ATOM 323 CA GLY A 174 6.529 -4.283 5.685 1.00 0.00 C ATOM 324 C GLY A 174 5.450 -4.519 6.727 1.00 0.00 C ATOM 325 O GLY A 174 5.591 -5.387 7.587 1.00 0.00 O ATOM 0 H GLY A 174 5.867 -2.400 5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.773 -5.225 5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.438 -3.934 6.175 1.00 0.00 H new ATOM 329 N TYR A 175 4.367 -3.737 6.648 1.00 0.00 N ATOM 330 CA TYR A 175 3.247 -3.848 7.581 1.00 0.00 C ATOM 331 C TYR A 175 3.637 -3.384 8.986 1.00 0.00 C ATOM 332 O TYR A 175 2.969 -2.531 9.572 1.00 0.00 O ATOM 333 CB TYR A 175 2.722 -5.288 7.625 1.00 0.00 C ATOM 334 CG TYR A 175 1.654 -5.520 8.672 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.337 -5.138 8.448 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.965 -6.123 9.884 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.639 -5.349 9.403 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.994 -6.337 10.844 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.306 -5.949 10.598 1.00 0.00 C ATOM 340 OH TYR A 175 -1.275 -6.162 11.550 1.00 0.00 O ATOM 0 H TYR A 175 4.245 -3.014 5.939 1.00 0.00 H new ATOM 0 HA TYR A 175 2.454 -3.193 7.220 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.319 -5.548 6.646 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.556 -5.963 7.816 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.072 -4.669 7.512 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.982 -6.430 10.079 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.658 -5.045 9.214 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.252 -6.806 11.782 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.875 -6.595 12.333 1.00 0.00 H new ATOM 350 N PHE A 176 4.712 -3.951 9.526 1.00 0.00 N ATOM 351 CA PHE A 176 5.178 -3.593 10.861 1.00 0.00 C ATOM 352 C PHE A 176 6.231 -2.482 10.800 1.00 0.00 C ATOM 353 O PHE A 176 6.642 -1.951 11.832 1.00 0.00 O ATOM 354 CB PHE A 176 5.746 -4.834 11.564 1.00 0.00 C ATOM 355 CG PHE A 176 6.627 -4.528 12.744 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.085 -4.066 13.931 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.998 -4.708 12.661 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.894 -3.787 15.016 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.813 -4.430 13.742 1.00 0.00 C ATOM 360 CZ PHE A 176 8.260 -3.970 14.922 1.00 0.00 C ATOM 0 H PHE A 176 5.277 -4.661 9.059 1.00 0.00 H new ATOM 0 HA PHE A 176 4.330 -3.215 11.432 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.918 -5.460 11.896 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.316 -5.417 10.841 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.018 -3.922 14.010 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.435 -5.069 11.742 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.459 -3.426 15.936 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.881 -4.572 13.665 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.894 -3.754 15.769 1.00 0.00 H new