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 2.584 2.172 0.111 1.00 0.00 N ATOM 244 CA ILE A 169 3.952 1.692 0.007 1.00 0.00 C ATOM 245 C ILE A 169 4.596 1.551 1.380 1.00 0.00 C ATOM 246 O ILE A 169 5.373 0.632 1.616 1.00 0.00 O ATOM 247 CB ILE A 169 4.798 2.635 -0.879 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.877 1.845 -1.621 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.422 3.760 -0.064 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.925 1.243 -0.709 1.00 0.00 C ATOM 0 HA ILE A 169 3.918 0.707 -0.458 1.00 0.00 H new ATOM 0 HB ILE A 169 4.131 3.090 -1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.403 1.047 -2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.367 2.502 -2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.009 4.402 -0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.634 4.347 0.409 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.070 3.337 0.704 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.657 0.698 -1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.427 2.038 -0.157 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.447 0.559 -0.007 1.00 0.00 H new ATOM 262 N ILE A 170 4.267 2.479 2.269 1.00 0.00 N ATOM 263 CA ILE A 170 4.811 2.485 3.626 1.00 0.00 C ATOM 264 C ILE A 170 4.138 1.443 4.513 1.00 0.00 C ATOM 265 O ILE A 170 4.811 0.651 5.173 1.00 0.00 O ATOM 266 CB ILE A 170 4.665 3.868 4.285 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.946 4.976 3.269 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.597 3.987 5.481 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.266 4.823 2.548 1.00 0.00 C ATOM 0 H ILE A 170 3.621 3.244 2.075 1.00 0.00 H new ATOM 0 HA ILE A 170 5.869 2.239 3.531 1.00 0.00 H new ATOM 0 HB ILE A 170 3.639 3.978 4.637 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.141 4.995 2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.932 5.938 3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.482 4.971 5.936 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.350 3.218 6.213 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.628 3.858 5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.394 5.646 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.080 4.835 3.273 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.277 3.877 2.006 1.00 0.00 H new ATOM 281 N LEU A 171 2.810 1.438 4.524 1.00 0.00 N ATOM 282 CA LEU A 171 2.072 0.477 5.331 1.00 0.00 C ATOM 283 C LEU A 171 2.355 -0.928 4.819 1.00 0.00 C ATOM 284 O LEU A 171 2.761 -1.810 5.573 1.00 0.00 O ATOM 285 CB LEU A 171 0.570 0.769 5.278 1.00 0.00 C ATOM 286 CG LEU A 171 0.169 2.179 5.717 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.078 3.106 4.515 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.153 2.147 6.469 1.00 0.00 C ATOM 0 H LEU A 171 2.228 2.082 3.989 1.00 0.00 H new ATOM 0 HA LEU A 171 2.395 0.558 6.369 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.220 0.609 4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.052 0.047 5.910 1.00 0.00 H new ATOM 0 HG LEU A 171 0.937 2.562 6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.208 4.104 4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.047 3.153 4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.670 2.726 3.819 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.423 3.158 6.774 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.931 1.744 5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.054 1.516 7.352 1.00 0.00 H new ATOM 300 N ASP A 172 2.165 -1.110 3.519 1.00 0.00 N ATOM 301 CA ASP A 172 2.424 -2.389 2.873 1.00 0.00 C ATOM 302 C ASP A 172 3.927 -2.638 2.732 1.00 0.00 C ATOM 303 O ASP A 172 4.343 -3.673 2.209 1.00 0.00 O ATOM 304 CB ASP A 172 1.755 -2.438 1.498 1.00 0.00 C ATOM 305 CG ASP A 172 1.254 -3.826 1.151 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.973 -4.606 2.086 1.00 0.00 O ATOM 307 OD2 ASP A 172 1.143 -4.133 -0.054 1.00 0.00 O ATOM 0 H ASP A 172 1.830 -0.382 2.888 1.00 0.00 H new ATOM 0 HA ASP A 172 2.002 -3.174 3.501 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.920 -1.737 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.465 -2.110 0.739 1.00 0.00 H new ATOM 312 N ALA A 173 4.745 -1.695 3.212 1.00 0.00 N ATOM 313 CA ALA A 173 6.193 -1.839 3.141 1.00 0.00 C ATOM 314 C ALA A 173 6.646 -2.897 4.136 1.00 0.00 C ATOM 315 O ALA A 173 7.344 -3.848 3.784 1.00 0.00 O ATOM 316 CB ALA A 173 6.878 -0.505 3.430 1.00 0.00 C ATOM 0 H ALA A 173 4.426 -0.831 3.650 1.00 0.00 H new ATOM 0 HA ALA A 173 6.472 -2.151 2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.959 -0.631 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.560 0.234 2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.605 -0.165 4.429 1.00 0.00 H new ATOM 322 N GLY A 174 6.218 -2.727 5.379 1.00 0.00 N ATOM 323 CA GLY A 174 6.551 -3.674 6.428 1.00 0.00 C ATOM 324 C GLY A 174 5.308 -4.174 7.142 1.00 0.00 C ATOM 325 O GLY A 174 5.299 -5.270 7.701 1.00 0.00 O ATOM 0 H GLY A 174 5.641 -1.943 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.090 -4.519 5.999 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.220 -3.201 7.147 1.00 0.00 H new ATOM 329 N TYR A 175 4.253 -3.357 7.109 1.00 0.00 N ATOM 330 CA TYR A 175 2.974 -3.677 7.734 1.00 0.00 C ATOM 331 C TYR A 175 2.989 -3.432 9.243 1.00 0.00 C ATOM 332 O TYR A 175 1.937 -3.248 9.854 1.00 0.00 O ATOM 333 CB TYR A 175 2.564 -5.124 7.441 1.00 0.00 C ATOM 334 CG TYR A 175 1.134 -5.438 7.827 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.115 -4.516 7.612 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.803 -6.656 8.409 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.190 -4.799 7.966 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.501 -6.946 8.766 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.493 -6.015 8.542 1.00 0.00 C ATOM 340 OH TYR A 175 -2.792 -6.300 8.896 1.00 0.00 O ATOM 0 H TYR A 175 4.265 -2.449 6.644 1.00 0.00 H new ATOM 0 HA TYR A 175 2.237 -3.004 7.296 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.696 -5.322 6.377 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.233 -5.798 7.977 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.348 -3.563 7.161 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.577 -7.388 8.585 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.969 -4.072 7.793 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.741 -7.897 9.218 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.835 -7.197 9.288 1.00 0.00 H new ATOM 350 N PHE A 176 4.174 -3.412 9.840 1.00 0.00 N ATOM 351 CA PHE A 176 4.298 -3.167 11.270 1.00 0.00 C ATOM 352 C PHE A 176 4.560 -1.686 11.507 1.00 0.00 C ATOM 353 O PHE A 176 5.539 -1.302 12.148 1.00 0.00 O ATOM 354 CB PHE A 176 5.431 -4.010 11.855 1.00 0.00 C ATOM 355 CG PHE A 176 5.082 -5.465 11.993 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.114 -6.305 10.892 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.722 -5.991 13.224 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.792 -7.645 11.015 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.399 -7.329 13.352 1.00 0.00 C ATOM 360 CZ PHE A 176 4.435 -8.157 12.246 1.00 0.00 C ATOM 0 H PHE A 176 5.060 -3.562 9.357 1.00 0.00 H new ATOM 0 HA PHE A 176 3.370 -3.450 11.767 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.311 -3.914 11.219 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.700 -3.614 12.834 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.393 -5.909 9.927 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.694 -5.349 14.092 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.820 -8.290 10.149 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.119 -7.727 14.316 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.184 -9.203 12.345 1.00 0.00 H new