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 2.731 2.223 -0.036 1.00 0.00 N ATOM 244 CA ILE A 169 3.867 1.355 -0.339 1.00 0.00 C ATOM 245 C ILE A 169 4.744 1.134 0.882 1.00 0.00 C ATOM 246 O ILE A 169 5.370 0.089 1.024 1.00 0.00 O ATOM 247 CB ILE A 169 4.741 1.950 -1.455 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.913 3.452 -1.240 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.134 1.665 -2.821 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.217 3.997 -1.779 1.00 0.00 C ATOM 0 HA ILE A 169 3.447 0.403 -0.664 1.00 0.00 H new ATOM 0 HB ILE A 169 5.724 1.480 -1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.085 3.976 -1.718 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.853 3.667 -0.173 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.767 2.094 -3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.059 0.588 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 169 3.140 2.109 -2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.269 5.069 -1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.051 3.501 -1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.272 3.814 -2.852 1.00 0.00 H new ATOM 262 N ILE A 170 4.775 2.120 1.758 1.00 0.00 N ATOM 263 CA ILE A 170 5.561 2.045 2.981 1.00 0.00 C ATOM 264 C ILE A 170 4.859 1.175 4.019 1.00 0.00 C ATOM 265 O ILE A 170 5.463 0.276 4.602 1.00 0.00 O ATOM 266 CB ILE A 170 5.811 3.449 3.572 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.571 4.320 2.570 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.576 3.353 4.886 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.705 5.365 1.901 1.00 0.00 C ATOM 0 H ILE A 170 4.260 2.993 1.646 1.00 0.00 H new ATOM 0 HA ILE A 170 6.521 1.597 2.725 1.00 0.00 H new ATOM 0 HB ILE A 170 4.846 3.914 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.395 4.816 3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.011 3.680 1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.741 4.354 5.285 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.998 2.768 5.602 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.537 2.868 4.713 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.309 5.946 1.204 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.896 4.875 1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.285 6.028 2.657 1.00 0.00 H new ATOM 281 N LEU A 171 3.574 1.445 4.237 1.00 0.00 N ATOM 282 CA LEU A 171 2.788 0.681 5.197 1.00 0.00 C ATOM 283 C LEU A 171 2.584 -0.746 4.699 1.00 0.00 C ATOM 284 O LEU A 171 2.915 -1.708 5.389 1.00 0.00 O ATOM 285 CB LEU A 171 1.434 1.353 5.438 1.00 0.00 C ATOM 286 CG LEU A 171 1.505 2.843 5.777 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.119 3.387 6.088 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.448 3.077 6.949 1.00 0.00 C ATOM 0 H LEU A 171 3.058 2.186 3.762 1.00 0.00 H new ATOM 0 HA LEU A 171 3.334 0.649 6.140 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.819 1.227 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.927 0.834 6.252 1.00 0.00 H new ATOM 0 HG LEU A 171 1.895 3.376 4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.190 4.448 6.327 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.528 3.253 5.221 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.300 2.851 6.940 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.487 4.142 7.177 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.087 2.532 7.821 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.446 2.725 6.689 1.00 0.00 H new ATOM 300 N ASP A 172 2.046 -0.874 3.491 1.00 0.00 N ATOM 301 CA ASP A 172 1.811 -2.185 2.897 1.00 0.00 C ATOM 302 C ASP A 172 3.114 -2.849 2.478 1.00 0.00 C ATOM 303 O ASP A 172 3.104 -3.969 1.966 1.00 0.00 O ATOM 304 CB ASP A 172 0.879 -2.092 1.685 1.00 0.00 C ATOM 305 CG ASP A 172 1.475 -1.310 0.531 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.639 -1.577 0.166 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.773 -0.432 -0.014 1.00 0.00 O ATOM 0 H ASP A 172 1.765 -0.088 2.905 1.00 0.00 H new ATOM 0 HA ASP A 172 1.334 -2.794 3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.634 -3.098 1.345 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.056 -1.622 1.989 1.00 0.00 H new ATOM 312 N ALA A 173 4.239 -2.171 2.694 1.00 0.00 N ATOM 313 CA ALA A 173 5.516 -2.742 2.324 1.00 0.00 C ATOM 314 C ALA A 173 5.832 -3.895 3.265 1.00 0.00 C ATOM 315 O ALA A 173 6.044 -5.031 2.841 1.00 0.00 O ATOM 316 CB ALA A 173 6.620 -1.696 2.381 1.00 0.00 C ATOM 0 H ALA A 173 4.286 -1.243 3.116 1.00 0.00 H new ATOM 0 HA ALA A 173 5.459 -3.107 1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.569 -2.152 2.098 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.388 -0.884 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.695 -1.301 3.394 1.00 0.00 H new ATOM 322 N GLY A 174 5.828 -3.581 4.553 1.00 0.00 N ATOM 323 CA GLY A 174 6.079 -4.573 5.577 1.00 0.00 C ATOM 324 C GLY A 174 4.967 -4.599 6.614 1.00 0.00 C ATOM 325 O GLY A 174 4.769 -5.603 7.299 1.00 0.00 O ATOM 0 H GLY A 174 5.652 -2.642 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.172 -5.557 5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.029 -4.359 6.067 1.00 0.00 H new ATOM 329 N TYR A 175 4.240 -3.483 6.728 1.00 0.00 N ATOM 330 CA TYR A 175 3.138 -3.353 7.682 1.00 0.00 C ATOM 331 C TYR A 175 3.650 -3.131 9.106 1.00 0.00 C ATOM 332 O TYR A 175 2.994 -2.472 9.911 1.00 0.00 O ATOM 333 CB TYR A 175 2.229 -4.585 7.635 1.00 0.00 C ATOM 334 CG TYR A 175 0.755 -4.241 7.616 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.189 -3.474 8.626 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.068 -4.680 6.586 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.156 -3.155 8.611 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.413 -4.364 6.565 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.952 -3.602 7.578 1.00 0.00 C ATOM 340 OH TYR A 175 -3.291 -3.286 7.559 1.00 0.00 O ATOM 0 H TYR A 175 4.399 -2.649 6.163 1.00 0.00 H new ATOM 0 HA TYR A 175 2.559 -2.477 7.391 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.470 -5.172 6.748 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.437 -5.215 8.500 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.810 -3.121 9.436 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.350 -5.278 5.789 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.581 -2.559 9.405 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.039 -4.713 5.757 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.708 -3.677 6.763 1.00 0.00 H new ATOM 350 N PHE A 176 4.825 -3.677 9.412 1.00 0.00 N ATOM 351 CA PHE A 176 5.417 -3.529 10.734 1.00 0.00 C ATOM 352 C PHE A 176 6.444 -2.395 10.751 1.00 0.00 C ATOM 353 O PHE A 176 6.940 -2.013 11.810 1.00 0.00 O ATOM 354 CB PHE A 176 6.079 -4.841 11.166 1.00 0.00 C ATOM 355 CG PHE A 176 5.650 -5.311 12.527 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.581 -4.426 13.591 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.314 -6.638 12.741 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.186 -4.856 14.844 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.918 -7.075 13.992 1.00 0.00 C ATOM 360 CZ PHE A 176 4.855 -6.182 15.045 1.00 0.00 C ATOM 0 H PHE A 176 5.384 -4.226 8.759 1.00 0.00 H new ATOM 0 HA PHE A 176 4.621 -3.281 11.436 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.846 -5.614 10.434 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.161 -4.712 11.160 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.839 -3.388 13.440 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.362 -7.339 11.921 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.136 -4.156 15.665 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.659 -8.112 14.146 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.547 -6.520 16.023 1.00 0.00 H new