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 2.896 2.414 0.259 1.00 0.00 N ATOM 244 CA ILE A 169 4.295 2.014 0.133 1.00 0.00 C ATOM 245 C ILE A 169 4.855 1.449 1.435 1.00 0.00 C ATOM 246 O ILE A 169 5.247 0.289 1.496 1.00 0.00 O ATOM 247 CB ILE A 169 5.176 3.195 -0.336 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.650 2.783 -0.396 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.997 4.417 0.555 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.918 1.626 -1.334 1.00 0.00 C ATOM 0 HA ILE A 169 4.320 1.225 -0.619 1.00 0.00 H new ATOM 0 HB ILE A 169 4.851 3.467 -1.340 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.246 3.640 -0.710 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.984 2.513 0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.632 5.226 0.194 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.955 4.735 0.531 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.276 4.165 1.578 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.982 1.389 -1.325 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.350 0.755 -1.009 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.615 1.900 -2.345 1.00 0.00 H new ATOM 262 N ILE A 170 4.903 2.284 2.458 1.00 0.00 N ATOM 263 CA ILE A 170 5.433 1.894 3.762 1.00 0.00 C ATOM 264 C ILE A 170 4.477 0.972 4.509 1.00 0.00 C ATOM 265 O ILE A 170 4.904 0.014 5.154 1.00 0.00 O ATOM 266 CB ILE A 170 5.723 3.127 4.639 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.518 4.171 3.848 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.477 2.716 5.896 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.750 5.452 3.599 1.00 0.00 C ATOM 0 H ILE A 170 4.578 3.250 2.413 1.00 0.00 H new ATOM 0 HA ILE A 170 6.362 1.358 3.569 1.00 0.00 H new ATOM 0 HB ILE A 170 4.775 3.574 4.937 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.434 4.405 4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.814 3.742 2.891 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.675 3.597 6.506 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.875 2.008 6.466 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.421 2.248 5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.373 6.146 3.034 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.847 5.230 3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.477 5.904 4.553 1.00 0.00 H new ATOM 281 N LEU A 171 3.184 1.260 4.422 1.00 0.00 N ATOM 282 CA LEU A 171 2.182 0.441 5.093 1.00 0.00 C ATOM 283 C LEU A 171 2.185 -0.962 4.503 1.00 0.00 C ATOM 284 O LEU A 171 2.458 -1.944 5.192 1.00 0.00 O ATOM 285 CB LEU A 171 0.794 1.068 4.942 1.00 0.00 C ATOM 286 CG LEU A 171 -0.114 0.931 6.164 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.391 1.806 7.300 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.548 1.291 5.806 1.00 0.00 C ATOM 0 H LEU A 171 2.806 2.049 3.897 1.00 0.00 H new ATOM 0 HA LEU A 171 2.426 0.385 6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.913 2.127 4.714 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.297 0.612 4.086 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.095 -0.107 6.495 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.266 1.697 8.163 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.401 1.501 7.573 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.400 2.848 6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.180 1.188 6.688 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.587 2.321 5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.906 0.623 5.023 1.00 0.00 H new ATOM 300 N ASP A 172 1.899 -1.037 3.214 1.00 0.00 N ATOM 301 CA ASP A 172 1.882 -2.305 2.498 1.00 0.00 C ATOM 302 C ASP A 172 3.301 -2.818 2.252 1.00 0.00 C ATOM 303 O ASP A 172 3.482 -3.888 1.670 1.00 0.00 O ATOM 304 CB ASP A 172 1.139 -2.162 1.170 1.00 0.00 C ATOM 305 CG ASP A 172 0.471 -3.454 0.741 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.346 -3.987 1.521 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.764 -3.931 -0.375 1.00 0.00 O ATOM 0 H ASP A 172 1.673 -0.227 2.636 1.00 0.00 H new ATOM 0 HA ASP A 172 1.358 -3.031 3.119 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.386 -1.379 1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.839 -1.844 0.397 1.00 0.00 H new ATOM 312 N ALA A 173 4.307 -2.068 2.706 1.00 0.00 N ATOM 313 CA ALA A 173 5.690 -2.485 2.533 1.00 0.00 C ATOM 314 C ALA A 173 5.954 -3.683 3.431 1.00 0.00 C ATOM 315 O ALA A 173 6.075 -4.817 2.968 1.00 0.00 O ATOM 316 CB ALA A 173 6.646 -1.352 2.876 1.00 0.00 C ATOM 0 H ALA A 173 4.187 -1.179 3.191 1.00 0.00 H new ATOM 0 HA ALA A 173 5.856 -2.756 1.490 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.674 -1.689 2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.452 -0.502 2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.498 -1.053 3.914 1.00 0.00 H new ATOM 322 N GLY A 174 5.997 -3.412 4.727 1.00 0.00 N ATOM 323 CA GLY A 174 6.193 -4.456 5.711 1.00 0.00 C ATOM 324 C GLY A 174 5.092 -4.434 6.760 1.00 0.00 C ATOM 325 O GLY A 174 4.991 -5.341 7.585 1.00 0.00 O ATOM 0 H GLY A 174 5.898 -2.475 5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.209 -5.427 5.217 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.162 -4.328 6.194 1.00 0.00 H new ATOM 329 N TYR A 175 4.260 -3.389 6.713 1.00 0.00 N ATOM 330 CA TYR A 175 3.147 -3.227 7.644 1.00 0.00 C ATOM 331 C TYR A 175 3.630 -2.895 9.056 1.00 0.00 C ATOM 332 O TYR A 175 3.213 -1.894 9.639 1.00 0.00 O ATOM 333 CB TYR A 175 2.287 -4.491 7.672 1.00 0.00 C ATOM 334 CG TYR A 175 0.913 -4.274 8.265 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.740 -4.156 9.638 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.209 -4.185 7.451 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.515 -3.957 10.184 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.467 -3.986 7.989 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.614 -3.872 9.355 1.00 0.00 C ATOM 340 OH TYR A 175 -2.864 -3.674 9.895 1.00 0.00 O ATOM 0 H TYR A 175 4.341 -2.636 6.030 1.00 0.00 H new ATOM 0 HA TYR A 175 2.547 -2.389 7.290 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.179 -4.870 6.656 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.804 -5.260 8.246 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.599 -4.221 10.289 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.097 -4.273 6.380 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.634 -3.869 11.254 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.330 -3.920 7.343 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.529 -3.636 9.176 1.00 0.00 H new ATOM 350 N PHE A 176 4.493 -3.742 9.612 1.00 0.00 N ATOM 351 CA PHE A 176 5.003 -3.527 10.964 1.00 0.00 C ATOM 352 C PHE A 176 6.347 -2.794 10.962 1.00 0.00 C ATOM 353 O PHE A 176 7.058 -2.793 11.968 1.00 0.00 O ATOM 354 CB PHE A 176 5.126 -4.870 11.702 1.00 0.00 C ATOM 355 CG PHE A 176 6.453 -5.556 11.520 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.904 -5.903 10.257 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.249 -5.852 12.615 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.123 -6.532 10.089 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.469 -6.481 12.454 1.00 0.00 C ATOM 360 CZ PHE A 176 8.905 -6.822 11.189 1.00 0.00 C ATOM 0 H PHE A 176 4.852 -4.578 9.151 1.00 0.00 H new ATOM 0 HA PHE A 176 4.289 -2.891 11.488 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.959 -4.703 12.766 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.335 -5.536 11.356 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.296 -5.679 9.393 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.912 -5.588 13.606 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.463 -6.796 9.099 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.080 -6.705 13.316 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.857 -7.315 11.060 1.00 0.00 H new