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 62:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.756 3.139 0.777 1.00 0.00 N ATOM 244 CA ILE A 169 3.501 2.000 0.252 1.00 0.00 C ATOM 245 C ILE A 169 4.428 1.421 1.314 1.00 0.00 C ATOM 246 O ILE A 169 4.598 0.208 1.417 1.00 0.00 O ATOM 247 CB ILE A 169 4.324 2.405 -0.992 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.534 1.199 -1.910 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.662 3.022 -0.596 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.765 1.572 -3.359 1.00 0.00 C ATOM 0 HA ILE A 169 2.777 1.238 -0.037 1.00 0.00 H new ATOM 0 HB ILE A 169 3.759 3.162 -1.536 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.388 0.624 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.662 0.548 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.216 3.296 -1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.488 3.912 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.239 2.299 -0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.906 0.667 -3.950 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.902 2.120 -3.736 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.654 2.198 -3.436 1.00 0.00 H new ATOM 262 N ILE A 170 5.021 2.311 2.094 1.00 0.00 N ATOM 263 CA ILE A 170 5.942 1.926 3.158 1.00 0.00 C ATOM 264 C ILE A 170 5.204 1.236 4.301 1.00 0.00 C ATOM 265 O ILE A 170 5.758 0.361 4.969 1.00 0.00 O ATOM 266 CB ILE A 170 6.698 3.149 3.714 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.319 3.957 2.571 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.769 2.705 4.700 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.122 5.451 2.708 1.00 0.00 C ATOM 0 H ILE A 170 4.880 3.318 2.010 1.00 0.00 H new ATOM 0 HA ILE A 170 6.659 1.231 2.721 1.00 0.00 H new ATOM 0 HB ILE A 170 5.989 3.788 4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.387 3.743 2.524 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.886 3.627 1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.295 3.579 5.084 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.303 2.169 5.527 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.478 2.048 4.196 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.588 5.958 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.056 5.677 2.724 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.580 5.795 3.635 1.00 0.00 H new ATOM 281 N LEU A 171 3.949 1.616 4.513 1.00 0.00 N ATOM 282 CA LEU A 171 3.145 1.005 5.563 1.00 0.00 C ATOM 283 C LEU A 171 2.891 -0.452 5.214 1.00 0.00 C ATOM 284 O LEU A 171 3.330 -1.362 5.918 1.00 0.00 O ATOM 285 CB LEU A 171 1.814 1.744 5.725 1.00 0.00 C ATOM 286 CG LEU A 171 0.905 1.207 6.834 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.894 2.153 8.025 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.509 0.994 6.310 1.00 0.00 C ATOM 0 H LEU A 171 3.470 2.339 3.976 1.00 0.00 H new ATOM 0 HA LEU A 171 3.687 1.068 6.507 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.022 2.795 5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.273 1.699 4.780 1.00 0.00 H new ATOM 0 HG LEU A 171 1.300 0.246 7.163 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.242 1.753 8.802 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.906 2.255 8.418 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.526 3.130 7.710 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.141 0.612 7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.911 1.942 5.952 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.489 0.275 5.491 1.00 0.00 H new ATOM 300 N ASP A 172 2.201 -0.660 4.098 1.00 0.00 N ATOM 301 CA ASP A 172 1.906 -2.001 3.615 1.00 0.00 C ATOM 302 C ASP A 172 3.147 -2.636 2.984 1.00 0.00 C ATOM 303 O ASP A 172 3.082 -3.753 2.469 1.00 0.00 O ATOM 304 CB ASP A 172 0.763 -1.960 2.599 1.00 0.00 C ATOM 305 CG ASP A 172 -0.573 -2.316 3.220 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.108 -1.491 3.991 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.084 -3.420 2.938 1.00 0.00 O ATOM 0 H ASP A 172 1.835 0.088 3.509 1.00 0.00 H new ATOM 0 HA ASP A 172 1.601 -2.610 4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.704 -0.963 2.162 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.979 -2.652 1.785 1.00 0.00 H new ATOM 312 N ALA A 173 4.280 -1.930 3.031 1.00 0.00 N ATOM 313 CA ALA A 173 5.518 -2.451 2.469 1.00 0.00 C ATOM 314 C ALA A 173 6.035 -3.577 3.347 1.00 0.00 C ATOM 315 O ALA A 173 6.373 -4.660 2.869 1.00 0.00 O ATOM 316 CB ALA A 173 6.564 -1.354 2.357 1.00 0.00 C ATOM 0 H ALA A 173 4.361 -1.004 3.450 1.00 0.00 H new ATOM 0 HA ALA A 173 5.317 -2.831 1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.480 -1.767 1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.191 -0.561 1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.772 -0.947 3.347 1.00 0.00 H new ATOM 322 N GLY A 174 6.067 -3.308 4.647 1.00 0.00 N ATOM 323 CA GLY A 174 6.513 -4.292 5.611 1.00 0.00 C ATOM 324 C GLY A 174 5.463 -4.549 6.681 1.00 0.00 C ATOM 325 O GLY A 174 5.638 -5.422 7.531 1.00 0.00 O ATOM 0 H GLY A 174 5.788 -2.415 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.745 -5.225 5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.435 -3.949 6.081 1.00 0.00 H new ATOM 329 N TYR A 175 4.366 -3.787 6.629 1.00 0.00 N ATOM 330 CA TYR A 175 3.266 -3.919 7.582 1.00 0.00 C ATOM 331 C TYR A 175 3.675 -3.486 8.992 1.00 0.00 C ATOM 332 O TYR A 175 2.986 -2.684 9.620 1.00 0.00 O ATOM 333 CB TYR A 175 2.746 -5.353 7.591 1.00 0.00 C ATOM 334 CG TYR A 175 1.791 -5.656 6.459 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.473 -5.218 6.499 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.209 -6.377 5.348 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.401 -5.491 5.463 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.342 -6.653 4.309 1.00 0.00 C ATOM 339 CZ TYR A 175 0.038 -6.208 4.371 1.00 0.00 C ATOM 340 OH TYR A 175 -0.829 -6.483 3.338 1.00 0.00 O ATOM 0 H TYR A 175 4.218 -3.063 5.925 1.00 0.00 H new ATOM 0 HA TYR A 175 2.467 -3.252 7.258 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.592 -6.038 7.535 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.244 -5.543 8.540 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.126 -4.655 7.353 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.229 -6.728 5.296 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.423 -5.144 5.509 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.683 -7.215 3.452 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.128 -5.644 2.930 1.00 0.00 H new ATOM 350 N PHE A 176 4.794 -4.012 9.486 1.00 0.00 N ATOM 351 CA PHE A 176 5.277 -3.659 10.817 1.00 0.00 C ATOM 352 C PHE A 176 6.306 -2.529 10.745 1.00 0.00 C ATOM 353 O PHE A 176 6.930 -2.181 11.747 1.00 0.00 O ATOM 354 CB PHE A 176 5.887 -4.883 11.503 1.00 0.00 C ATOM 355 CG PHE A 176 4.928 -5.602 12.410 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.623 -5.845 12.010 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.332 -6.035 13.663 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.740 -6.505 12.842 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.452 -6.695 14.501 1.00 0.00 C ATOM 360 CZ PHE A 176 3.155 -6.930 14.090 1.00 0.00 C ATOM 0 H PHE A 176 5.380 -4.681 8.987 1.00 0.00 H new ATOM 0 HA PHE A 176 4.427 -3.311 11.404 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.244 -5.576 10.741 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.756 -4.570 12.081 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.293 -5.514 11.036 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.346 -5.855 13.989 1.00 0.00 H new ATOM 0 HE1 PHE A 176 1.726 -6.689 12.518 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.779 -7.026 15.476 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.466 -7.445 14.743 1.00 0.00 H new