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 2.769 2.843 0.381 1.00 0.00 N ATOM 244 CA ILE A 169 3.654 1.760 -0.030 1.00 0.00 C ATOM 245 C ILE A 169 4.475 1.259 1.150 1.00 0.00 C ATOM 246 O ILE A 169 4.744 0.068 1.277 1.00 0.00 O ATOM 247 CB ILE A 169 4.608 2.213 -1.156 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.029 1.016 -2.011 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.835 2.919 -0.585 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.599 1.404 -3.358 1.00 0.00 C ATOM 0 HA ILE A 169 3.025 0.952 -0.404 1.00 0.00 H new ATOM 0 HB ILE A 169 4.074 2.923 -1.787 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.772 0.434 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.166 0.368 -2.164 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.490 3.227 -1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.520 3.797 -0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.373 2.238 0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.875 0.505 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.851 1.960 -3.923 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.482 2.027 -3.214 1.00 0.00 H new ATOM 262 N ILE A 170 4.875 2.196 1.997 1.00 0.00 N ATOM 263 CA ILE A 170 5.684 1.897 3.173 1.00 0.00 C ATOM 264 C ILE A 170 4.882 1.130 4.215 1.00 0.00 C ATOM 265 O ILE A 170 5.398 0.215 4.857 1.00 0.00 O ATOM 266 CB ILE A 170 6.237 3.184 3.819 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.751 4.156 2.750 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.340 2.846 4.810 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.718 3.532 1.766 1.00 0.00 C ATOM 0 H ILE A 170 4.649 3.185 1.890 1.00 0.00 H new ATOM 0 HA ILE A 170 6.516 1.281 2.831 1.00 0.00 H new ATOM 0 HB ILE A 170 5.425 3.673 4.356 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.900 4.560 2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.241 4.996 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.721 3.764 5.258 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.941 2.199 5.591 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.150 2.332 4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.036 4.283 1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.588 3.153 2.302 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.227 2.710 1.245 1.00 0.00 H new ATOM 281 N LEU A 171 3.613 1.491 4.374 1.00 0.00 N ATOM 282 CA LEU A 171 2.754 0.808 5.331 1.00 0.00 C ATOM 283 C LEU A 171 2.567 -0.637 4.892 1.00 0.00 C ATOM 284 O LEU A 171 2.921 -1.571 5.610 1.00 0.00 O ATOM 285 CB LEU A 171 1.396 1.506 5.436 1.00 0.00 C ATOM 286 CG LEU A 171 1.439 2.928 5.996 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.038 3.514 6.069 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.096 2.939 7.367 1.00 0.00 C ATOM 0 H LEU A 171 3.161 2.245 3.857 1.00 0.00 H new ATOM 0 HA LEU A 171 3.225 0.835 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.943 1.536 4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.743 0.903 6.067 1.00 0.00 H new ATOM 0 HG LEU A 171 2.035 3.546 5.324 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.088 4.526 6.470 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.398 3.540 5.070 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.581 2.896 6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.119 3.959 7.751 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.527 2.307 8.048 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.114 2.559 7.285 1.00 0.00 H new ATOM 300 N ASP A 172 2.034 -0.801 3.689 1.00 0.00 N ATOM 301 CA ASP A 172 1.819 -2.120 3.114 1.00 0.00 C ATOM 302 C ASP A 172 3.137 -2.739 2.643 1.00 0.00 C ATOM 303 O ASP A 172 3.153 -3.857 2.129 1.00 0.00 O ATOM 304 CB ASP A 172 0.838 -2.037 1.944 1.00 0.00 C ATOM 305 CG ASP A 172 -0.595 -1.861 2.405 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.879 -0.854 3.088 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.433 -2.728 2.082 1.00 0.00 O ATOM 0 H ASP A 172 1.741 -0.030 3.089 1.00 0.00 H new ATOM 0 HA ASP A 172 1.398 -2.758 3.891 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.115 -1.203 1.299 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.915 -2.943 1.343 1.00 0.00 H new ATOM 312 N ALA A 173 4.245 -2.015 2.823 1.00 0.00 N ATOM 313 CA ALA A 173 5.549 -2.518 2.414 1.00 0.00 C ATOM 314 C ALA A 173 5.998 -3.616 3.366 1.00 0.00 C ATOM 315 O ALA A 173 6.169 -4.771 2.972 1.00 0.00 O ATOM 316 CB ALA A 173 6.578 -1.398 2.391 1.00 0.00 C ATOM 0 H ALA A 173 4.261 -1.087 3.246 1.00 0.00 H new ATOM 0 HA ALA A 173 5.463 -2.925 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.544 -1.798 2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.262 -0.628 1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.666 -0.964 3.387 1.00 0.00 H new ATOM 322 N GLY A 174 6.164 -3.244 4.629 1.00 0.00 N ATOM 323 CA GLY A 174 6.566 -4.195 5.644 1.00 0.00 C ATOM 324 C GLY A 174 5.465 -4.428 6.665 1.00 0.00 C ATOM 325 O GLY A 174 5.535 -5.363 7.461 1.00 0.00 O ATOM 0 H GLY A 174 6.026 -2.292 4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.830 -5.141 5.172 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.460 -3.831 6.150 1.00 0.00 H new ATOM 329 N TYR A 175 4.441 -3.571 6.634 1.00 0.00 N ATOM 330 CA TYR A 175 3.307 -3.670 7.550 1.00 0.00 C ATOM 331 C TYR A 175 3.685 -3.237 8.965 1.00 0.00 C ATOM 332 O TYR A 175 3.029 -2.377 9.552 1.00 0.00 O ATOM 333 CB TYR A 175 2.749 -5.096 7.571 1.00 0.00 C ATOM 334 CG TYR A 175 1.393 -5.203 8.231 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.395 -4.273 7.966 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.111 -6.232 9.121 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.845 -4.367 8.568 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.127 -6.333 9.727 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.101 -5.397 9.447 1.00 0.00 C ATOM 340 OH TYR A 175 -2.335 -5.493 10.049 1.00 0.00 O ATOM 0 H TYR A 175 4.377 -2.794 5.976 1.00 0.00 H new ATOM 0 HA TYR A 175 2.536 -2.992 7.184 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.676 -5.464 6.548 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.451 -5.745 8.094 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.592 -3.464 7.278 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.872 -6.965 9.343 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.610 -3.637 8.351 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.331 -7.140 10.416 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.351 -6.276 10.639 1.00 0.00 H new ATOM 350 N PHE A 176 4.742 -3.832 9.511 1.00 0.00 N ATOM 351 CA PHE A 176 5.190 -3.491 10.856 1.00 0.00 C ATOM 352 C PHE A 176 6.256 -2.393 10.815 1.00 0.00 C ATOM 353 O PHE A 176 6.652 -1.863 11.853 1.00 0.00 O ATOM 354 CB PHE A 176 5.724 -4.741 11.573 1.00 0.00 C ATOM 355 CG PHE A 176 7.221 -4.898 11.511 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.853 -5.172 10.309 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.990 -4.768 12.655 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.227 -5.315 10.250 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.364 -4.910 12.603 1.00 0.00 C ATOM 360 CZ PHE A 176 9.983 -5.184 11.400 1.00 0.00 C ATOM 0 H PHE A 176 5.300 -4.548 9.046 1.00 0.00 H new ATOM 0 HA PHE A 176 4.336 -3.108 11.415 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.417 -4.705 12.618 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.259 -5.624 11.134 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.266 -5.275 9.408 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.511 -4.553 13.599 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.709 -5.529 9.307 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.953 -4.807 13.503 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.056 -5.296 11.357 1.00 0.00 H new