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 2.517 2.085 -0.076 1.00 0.00 N ATOM 244 CA ILE A 169 3.676 1.251 -0.384 1.00 0.00 C ATOM 245 C ILE A 169 4.582 1.080 0.832 1.00 0.00 C ATOM 246 O ILE A 169 5.195 0.032 1.016 1.00 0.00 O ATOM 247 CB ILE A 169 4.509 1.845 -1.533 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.727 3.337 -1.308 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.826 1.595 -2.870 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.873 3.912 -2.113 1.00 0.00 C ATOM 0 HA ILE A 169 3.283 0.279 -0.684 1.00 0.00 H new ATOM 0 HB ILE A 169 5.482 1.353 -1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.812 3.871 -1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.915 3.512 -0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.429 2.022 -3.672 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.718 0.522 -3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.841 2.062 -2.868 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.968 4.977 -1.901 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.799 3.404 -1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.679 3.769 -3.176 1.00 0.00 H new ATOM 262 N ILE A 170 4.665 2.125 1.644 1.00 0.00 N ATOM 263 CA ILE A 170 5.502 2.120 2.842 1.00 0.00 C ATOM 264 C ILE A 170 4.872 1.305 3.968 1.00 0.00 C ATOM 265 O ILE A 170 5.507 0.412 4.530 1.00 0.00 O ATOM 266 CB ILE A 170 5.762 3.554 3.343 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.303 4.424 2.207 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.731 3.542 4.518 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.250 5.297 1.562 1.00 0.00 C ATOM 0 H ILE A 170 4.158 2.997 1.494 1.00 0.00 H new ATOM 0 HA ILE A 170 6.448 1.657 2.560 1.00 0.00 H new ATOM 0 HB ILE A 170 4.818 3.979 3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.102 5.057 2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.746 3.781 1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.903 4.563 4.858 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.308 2.954 5.333 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.677 3.100 4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.704 5.886 0.765 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.462 4.669 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.824 5.966 2.310 1.00 0.00 H new ATOM 281 N LEU A 171 3.622 1.612 4.297 1.00 0.00 N ATOM 282 CA LEU A 171 2.923 0.895 5.356 1.00 0.00 C ATOM 283 C LEU A 171 2.705 -0.556 4.946 1.00 0.00 C ATOM 284 O LEU A 171 3.050 -1.481 5.679 1.00 0.00 O ATOM 285 CB LEU A 171 1.579 1.563 5.657 1.00 0.00 C ATOM 286 CG LEU A 171 1.609 3.093 5.687 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.894 3.669 4.475 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.985 3.616 6.973 1.00 0.00 C ATOM 0 H LEU A 171 3.075 2.347 3.849 1.00 0.00 H new ATOM 0 HA LEU A 171 3.534 0.922 6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.856 1.244 4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.219 1.203 6.621 1.00 0.00 H new ATOM 0 HG LEU A 171 2.650 3.414 5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.927 4.758 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.386 3.325 3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.144 3.337 4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.016 4.706 6.975 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.051 3.282 7.037 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.542 3.235 7.829 1.00 0.00 H new ATOM 300 N ASP A 172 2.145 -0.739 3.758 1.00 0.00 N ATOM 301 CA ASP A 172 1.888 -2.066 3.220 1.00 0.00 C ATOM 302 C ASP A 172 3.177 -2.736 2.739 1.00 0.00 C ATOM 303 O ASP A 172 3.139 -3.844 2.201 1.00 0.00 O ATOM 304 CB ASP A 172 0.882 -1.987 2.070 1.00 0.00 C ATOM 305 CG ASP A 172 -0.046 -3.185 2.032 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.083 -3.155 2.728 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.263 -4.153 1.306 1.00 0.00 O ATOM 0 H ASP A 172 1.858 0.023 3.144 1.00 0.00 H new ATOM 0 HA ASP A 172 1.471 -2.673 4.023 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.291 -1.076 2.169 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.420 -1.917 1.124 1.00 0.00 H new ATOM 312 N ALA A 173 4.320 -2.075 2.937 1.00 0.00 N ATOM 313 CA ALA A 173 5.597 -2.640 2.520 1.00 0.00 C ATOM 314 C ALA A 173 5.971 -3.790 3.444 1.00 0.00 C ATOM 315 O ALA A 173 6.039 -4.945 3.027 1.00 0.00 O ATOM 316 CB ALA A 173 6.687 -1.578 2.529 1.00 0.00 C ATOM 0 H ALA A 173 4.384 -1.158 3.379 1.00 0.00 H new ATOM 0 HA ALA A 173 5.500 -3.014 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.631 -2.023 2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.418 -0.775 1.843 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.794 -1.175 3.536 1.00 0.00 H new ATOM 322 N GLY A 174 6.179 -3.459 4.712 1.00 0.00 N ATOM 323 CA GLY A 174 6.507 -4.462 5.704 1.00 0.00 C ATOM 324 C GLY A 174 5.387 -4.625 6.717 1.00 0.00 C ATOM 325 O GLY A 174 5.381 -5.574 7.501 1.00 0.00 O ATOM 0 H GLY A 174 6.126 -2.506 5.072 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.696 -5.416 5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.426 -4.181 6.218 1.00 0.00 H new ATOM 329 N TYR A 175 4.430 -3.695 6.687 1.00 0.00 N ATOM 330 CA TYR A 175 3.283 -3.721 7.591 1.00 0.00 C ATOM 331 C TYR A 175 3.675 -3.347 9.020 1.00 0.00 C ATOM 332 O TYR A 175 3.101 -2.429 9.606 1.00 0.00 O ATOM 333 CB TYR A 175 2.621 -5.101 7.578 1.00 0.00 C ATOM 334 CG TYR A 175 1.212 -5.102 8.127 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.966 -4.809 9.463 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.127 -5.394 7.309 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.320 -4.809 9.969 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.162 -5.395 7.808 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.380 -5.102 9.138 1.00 0.00 C ATOM 340 OH TYR A 175 -2.661 -5.102 9.637 1.00 0.00 O ATOM 0 H TYR A 175 4.430 -2.908 6.038 1.00 0.00 H new ATOM 0 HA TYR A 175 2.573 -2.976 7.232 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.604 -5.477 6.555 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.230 -5.792 8.161 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.794 -4.577 10.117 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.294 -5.624 6.267 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.494 -4.581 11.010 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.995 -5.624 7.159 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.291 -5.327 8.921 1.00 0.00 H new ATOM 350 N PHE A 176 4.644 -4.065 9.584 1.00 0.00 N ATOM 351 CA PHE A 176 5.085 -3.802 10.951 1.00 0.00 C ATOM 352 C PHE A 176 6.290 -2.859 10.988 1.00 0.00 C ATOM 353 O PHE A 176 7.029 -2.827 11.972 1.00 0.00 O ATOM 354 CB PHE A 176 5.415 -5.122 11.665 1.00 0.00 C ATOM 355 CG PHE A 176 6.829 -5.602 11.468 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.450 -5.498 10.232 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.536 -6.158 12.522 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.747 -5.940 10.053 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.832 -6.601 12.349 1.00 0.00 C ATOM 360 CZ PHE A 176 9.439 -6.492 11.113 1.00 0.00 C ATOM 0 H PHE A 176 5.136 -4.828 9.119 1.00 0.00 H new ATOM 0 HA PHE A 176 4.267 -3.307 11.474 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.232 -4.999 12.732 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.730 -5.893 11.311 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.914 -5.067 9.400 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.067 -6.246 13.491 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.219 -5.854 9.085 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.371 -7.033 13.180 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.453 -6.838 10.976 1.00 0.00 H new