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 3.277 2.829 0.567 1.00 0.00 N ATOM 244 CA ILE A 169 4.477 2.070 0.252 1.00 0.00 C ATOM 245 C ILE A 169 5.076 1.454 1.512 1.00 0.00 C ATOM 246 O ILE A 169 5.587 0.341 1.487 1.00 0.00 O ATOM 247 CB ILE A 169 5.524 2.960 -0.458 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.380 2.123 -1.410 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.402 3.697 0.544 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.271 1.123 -0.705 1.00 0.00 C ATOM 0 HA ILE A 169 4.193 1.265 -0.426 1.00 0.00 H new ATOM 0 HB ILE A 169 4.985 3.709 -1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.726 1.590 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 169 7.000 2.790 -2.009 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.126 4.313 0.010 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.780 4.333 1.174 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.930 2.974 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.848 0.566 -1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.951 1.650 -0.035 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.657 0.432 -0.128 1.00 0.00 H new ATOM 262 N ILE A 170 5.003 2.206 2.603 1.00 0.00 N ATOM 263 CA ILE A 170 5.528 1.776 3.900 1.00 0.00 C ATOM 264 C ILE A 170 4.582 0.803 4.598 1.00 0.00 C ATOM 265 O ILE A 170 5.002 -0.244 5.091 1.00 0.00 O ATOM 266 CB ILE A 170 5.771 2.976 4.838 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.334 4.171 4.061 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.710 2.579 5.965 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.565 3.841 3.249 1.00 0.00 C ATOM 0 H ILE A 170 4.578 3.133 2.617 1.00 0.00 H new ATOM 0 HA ILE A 170 6.474 1.276 3.693 1.00 0.00 H new ATOM 0 HB ILE A 170 4.816 3.276 5.269 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.562 4.556 3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.576 4.969 4.763 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.874 3.434 6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.268 1.763 6.537 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.663 2.254 5.547 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.907 4.735 2.727 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.353 3.484 3.912 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.324 3.066 2.522 1.00 0.00 H new ATOM 281 N LEU A 171 3.301 1.157 4.641 1.00 0.00 N ATOM 282 CA LEU A 171 2.301 0.312 5.282 1.00 0.00 C ATOM 283 C LEU A 171 2.213 -1.021 4.552 1.00 0.00 C ATOM 284 O LEU A 171 2.377 -2.084 5.148 1.00 0.00 O ATOM 285 CB LEU A 171 0.939 1.016 5.284 1.00 0.00 C ATOM 286 CG LEU A 171 -0.274 0.111 5.520 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.124 -0.659 6.823 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.554 0.934 5.527 1.00 0.00 C ATOM 0 H LEU A 171 2.933 2.020 4.241 1.00 0.00 H new ATOM 0 HA LEU A 171 2.594 0.128 6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.950 1.787 6.054 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.811 1.523 4.328 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.331 -0.610 4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.996 -1.296 6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.773 -1.277 6.779 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.041 0.043 7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.408 0.278 5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.505 1.677 6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.668 1.438 4.567 1.00 0.00 H new ATOM 300 N ASP A 172 1.975 -0.948 3.252 1.00 0.00 N ATOM 301 CA ASP A 172 1.892 -2.140 2.421 1.00 0.00 C ATOM 302 C ASP A 172 3.282 -2.728 2.174 1.00 0.00 C ATOM 303 O ASP A 172 3.413 -3.778 1.543 1.00 0.00 O ATOM 304 CB ASP A 172 1.206 -1.826 1.091 1.00 0.00 C ATOM 305 CG ASP A 172 -0.169 -1.212 1.279 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.637 -1.144 2.435 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.778 -0.801 0.270 1.00 0.00 O ATOM 0 H ASP A 172 1.835 -0.073 2.747 1.00 0.00 H new ATOM 0 HA ASP A 172 1.294 -2.880 2.953 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.830 -1.142 0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.115 -2.742 0.507 1.00 0.00 H new ATOM 312 N ALA A 173 4.320 -2.061 2.689 1.00 0.00 N ATOM 313 CA ALA A 173 5.682 -2.550 2.525 1.00 0.00 C ATOM 314 C ALA A 173 5.885 -3.765 3.414 1.00 0.00 C ATOM 315 O ALA A 173 6.034 -4.890 2.938 1.00 0.00 O ATOM 316 CB ALA A 173 6.696 -1.470 2.882 1.00 0.00 C ATOM 0 H ALA A 173 4.240 -1.191 3.216 1.00 0.00 H new ATOM 0 HA ALA A 173 5.834 -2.824 1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.705 -1.861 2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.554 -0.608 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.556 -1.168 3.920 1.00 0.00 H new ATOM 322 N GLY A 174 5.858 -3.517 4.715 1.00 0.00 N ATOM 323 CA GLY A 174 6.004 -4.576 5.690 1.00 0.00 C ATOM 324 C GLY A 174 4.931 -4.502 6.765 1.00 0.00 C ATOM 325 O GLY A 174 4.855 -5.368 7.636 1.00 0.00 O ATOM 0 H GLY A 174 5.736 -2.587 5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.951 -5.542 5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.989 -4.511 6.153 1.00 0.00 H new ATOM 329 N TYR A 175 4.101 -3.456 6.704 1.00 0.00 N ATOM 330 CA TYR A 175 3.025 -3.251 7.673 1.00 0.00 C ATOM 331 C TYR A 175 3.581 -2.872 9.046 1.00 0.00 C ATOM 332 O TYR A 175 3.114 -1.919 9.670 1.00 0.00 O ATOM 333 CB TYR A 175 2.151 -4.504 7.778 1.00 0.00 C ATOM 334 CG TYR A 175 0.682 -4.211 8.000 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.275 -3.148 8.800 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.298 -4.996 7.407 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.065 -2.879 9.002 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.641 -4.734 7.604 1.00 0.00 C ATOM 339 CZ TYR A 175 -2.019 -3.674 8.401 1.00 0.00 C ATOM 340 OH TYR A 175 -3.355 -3.409 8.597 1.00 0.00 O ATOM 0 H TYR A 175 4.157 -2.733 5.986 1.00 0.00 H new ATOM 0 HA TYR A 175 2.410 -2.424 7.319 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.261 -5.089 6.865 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.516 -5.122 8.598 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.019 -2.523 9.271 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.006 -5.826 6.781 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.364 -2.051 9.627 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.390 -5.356 7.136 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.894 -4.062 8.103 1.00 0.00 H new ATOM 350 N PHE A 176 4.584 -3.612 9.511 1.00 0.00 N ATOM 351 CA PHE A 176 5.201 -3.337 10.802 1.00 0.00 C ATOM 352 C PHE A 176 6.414 -2.420 10.637 1.00 0.00 C ATOM 353 O PHE A 176 7.049 -2.031 11.617 1.00 0.00 O ATOM 354 CB PHE A 176 5.622 -4.643 11.478 1.00 0.00 C ATOM 355 CG PHE A 176 5.366 -4.663 12.958 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.076 -4.773 13.452 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.418 -4.575 13.856 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.839 -4.794 14.813 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.187 -4.594 15.218 1.00 0.00 C ATOM 360 CZ PHE A 176 4.897 -4.704 15.698 1.00 0.00 C ATOM 0 H PHE A 176 4.985 -4.406 9.012 1.00 0.00 H new ATOM 0 HA PHE A 176 4.467 -2.833 11.430 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.087 -5.472 11.014 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.684 -4.809 11.299 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.246 -4.843 12.765 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.429 -4.491 13.487 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.829 -4.881 15.185 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.015 -4.523 15.907 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.715 -4.720 16.762 1.00 0.00 H new