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 3.189 3.270 1.567 1.00 0.00 N ATOM 244 CA ILE A 169 4.217 2.407 0.996 1.00 0.00 C ATOM 245 C ILE A 169 4.885 1.573 2.085 1.00 0.00 C ATOM 246 O ILE A 169 5.155 0.388 1.903 1.00 0.00 O ATOM 247 CB ILE A 169 5.287 3.235 0.252 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.005 2.370 -0.785 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.285 3.849 1.227 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.078 1.774 -1.823 1.00 0.00 C ATOM 0 HA ILE A 169 3.730 1.742 0.283 1.00 0.00 H new ATOM 0 HB ILE A 169 4.783 4.051 -0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.761 2.973 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.530 1.564 -0.273 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.026 4.426 0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.759 4.504 1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.784 3.056 1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.656 1.173 -2.525 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.337 1.144 -1.330 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.572 2.575 -2.362 1.00 0.00 H new ATOM 262 N ILE A 170 5.137 2.219 3.214 1.00 0.00 N ATOM 263 CA ILE A 170 5.770 1.580 4.362 1.00 0.00 C ATOM 264 C ILE A 170 4.812 0.603 5.034 1.00 0.00 C ATOM 265 O ILE A 170 5.205 -0.496 5.425 1.00 0.00 O ATOM 266 CB ILE A 170 6.238 2.619 5.402 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.815 3.854 4.707 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.266 2.002 6.340 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.885 5.047 4.722 1.00 0.00 C ATOM 0 H ILE A 170 4.909 3.202 3.362 1.00 0.00 H new ATOM 0 HA ILE A 170 6.640 1.041 3.987 1.00 0.00 H new ATOM 0 HB ILE A 170 5.376 2.932 5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.752 4.128 5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.052 3.602 3.673 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.587 2.747 7.068 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.821 1.154 6.860 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.127 1.663 5.764 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.360 5.885 4.212 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.956 4.791 4.212 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.668 5.326 5.753 1.00 0.00 H new ATOM 281 N LEU A 171 3.547 0.995 5.145 1.00 0.00 N ATOM 282 CA LEU A 171 2.543 0.128 5.744 1.00 0.00 C ATOM 283 C LEU A 171 2.341 -1.078 4.842 1.00 0.00 C ATOM 284 O LEU A 171 2.426 -2.225 5.278 1.00 0.00 O ATOM 285 CB LEU A 171 1.225 0.879 5.940 1.00 0.00 C ATOM 286 CG LEU A 171 0.510 0.598 7.263 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.686 1.522 7.430 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.076 -0.858 7.334 1.00 0.00 C ATOM 0 H LEU A 171 3.196 1.900 4.831 1.00 0.00 H new ATOM 0 HA LEU A 171 2.884 -0.200 6.726 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.420 1.949 5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.554 0.624 5.120 1.00 0.00 H new ATOM 0 HG LEU A 171 1.207 0.789 8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.182 1.308 8.377 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.349 2.558 7.424 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.386 1.363 6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.431 -1.041 8.281 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.604 -1.075 6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.952 -1.503 7.261 1.00 0.00 H new ATOM 300 N ASP A 172 2.112 -0.799 3.566 1.00 0.00 N ATOM 301 CA ASP A 172 1.941 -1.847 2.574 1.00 0.00 C ATOM 302 C ASP A 172 3.286 -2.502 2.266 1.00 0.00 C ATOM 303 O ASP A 172 3.347 -3.515 1.568 1.00 0.00 O ATOM 304 CB ASP A 172 1.327 -1.280 1.292 1.00 0.00 C ATOM 305 CG ASP A 172 -0.116 -0.858 1.484 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.762 -1.363 2.426 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.602 -0.024 0.690 1.00 0.00 O ATOM 0 H ASP A 172 2.041 0.148 3.194 1.00 0.00 H new ATOM 0 HA ASP A 172 1.264 -2.599 2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.913 -0.423 0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.382 -2.030 0.503 1.00 0.00 H new ATOM 312 N ALA A 173 4.368 -1.919 2.795 1.00 0.00 N ATOM 313 CA ALA A 173 5.703 -2.455 2.578 1.00 0.00 C ATOM 314 C ALA A 173 5.907 -3.709 3.418 1.00 0.00 C ATOM 315 O ALA A 173 6.069 -4.810 2.890 1.00 0.00 O ATOM 316 CB ALA A 173 6.766 -1.424 2.924 1.00 0.00 C ATOM 0 H ALA A 173 4.339 -1.079 3.373 1.00 0.00 H new ATOM 0 HA ALA A 173 5.799 -2.709 1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.755 -1.850 2.753 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.637 -0.543 2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.670 -1.140 3.972 1.00 0.00 H new ATOM 322 N GLY A 174 5.884 -3.526 4.736 1.00 0.00 N ATOM 323 CA GLY A 174 6.054 -4.639 5.653 1.00 0.00 C ATOM 324 C GLY A 174 4.893 -4.770 6.627 1.00 0.00 C ATOM 325 O GLY A 174 4.745 -5.799 7.287 1.00 0.00 O ATOM 0 H GLY A 174 5.750 -2.621 5.187 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.153 -5.563 5.084 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.981 -4.508 6.212 1.00 0.00 H new ATOM 329 N TYR A 175 4.066 -3.724 6.718 1.00 0.00 N ATOM 330 CA TYR A 175 2.906 -3.717 7.614 1.00 0.00 C ATOM 331 C TYR A 175 3.304 -3.457 9.070 1.00 0.00 C ATOM 332 O TYR A 175 2.443 -3.213 9.917 1.00 0.00 O ATOM 333 CB TYR A 175 2.146 -5.042 7.516 1.00 0.00 C ATOM 334 CG TYR A 175 0.699 -4.950 7.949 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.168 -4.040 7.357 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.200 -5.776 8.950 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.491 -3.955 7.751 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.121 -5.696 9.348 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.961 -4.784 8.745 1.00 0.00 C ATOM 340 OH TYR A 175 -3.278 -4.702 9.140 1.00 0.00 O ATOM 0 H TYR A 175 4.180 -2.866 6.178 1.00 0.00 H new ATOM 0 HA TYR A 175 2.259 -2.900 7.293 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.185 -5.397 6.486 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.652 -5.787 8.130 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.197 -3.389 6.577 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.855 -6.492 9.424 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.152 -3.242 7.281 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.493 -6.344 10.127 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.448 -5.356 9.850 1.00 0.00 H new ATOM 350 N PHE A 176 4.600 -3.503 9.360 1.00 0.00 N ATOM 351 CA PHE A 176 5.087 -3.264 10.717 1.00 0.00 C ATOM 352 C PHE A 176 6.330 -2.374 10.710 1.00 0.00 C ATOM 353 O PHE A 176 6.990 -2.210 11.737 1.00 0.00 O ATOM 354 CB PHE A 176 5.402 -4.591 11.408 1.00 0.00 C ATOM 355 CG PHE A 176 6.350 -5.460 10.632 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.720 -5.335 10.800 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.873 -6.400 9.734 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.595 -6.132 10.087 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.743 -7.201 9.019 1.00 0.00 C ATOM 360 CZ PHE A 176 8.106 -7.067 9.196 1.00 0.00 C ATOM 0 H PHE A 176 5.331 -3.703 8.677 1.00 0.00 H new ATOM 0 HA PHE A 176 4.301 -2.749 11.269 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.829 -4.388 12.390 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.472 -5.136 11.571 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.108 -4.606 11.496 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.808 -6.508 9.591 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.660 -6.024 10.226 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.357 -7.931 8.323 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.788 -7.692 8.639 1.00 0.00 H new