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 2.363 2.181 0.105 1.00 0.00 N ATOM 244 CA ILE A 169 3.662 1.558 -0.114 1.00 0.00 C ATOM 245 C ILE A 169 4.441 1.453 1.191 1.00 0.00 C ATOM 246 O ILE A 169 5.163 0.486 1.420 1.00 0.00 O ATOM 247 CB ILE A 169 4.504 2.342 -1.135 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.482 3.831 -0.801 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.994 2.099 -2.547 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.580 4.622 -1.480 1.00 0.00 C ATOM 0 HA ILE A 169 3.470 0.560 -0.508 1.00 0.00 H new ATOM 0 HB ILE A 169 5.534 1.990 -1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.516 4.245 -1.090 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.572 3.954 0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.602 2.662 -3.255 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.057 1.036 -2.779 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.956 2.425 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.501 5.671 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.551 4.235 -1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.479 4.530 -2.561 1.00 0.00 H new ATOM 262 N ILE A 170 4.284 2.465 2.035 1.00 0.00 N ATOM 263 CA ILE A 170 4.963 2.516 3.324 1.00 0.00 C ATOM 264 C ILE A 170 4.293 1.602 4.342 1.00 0.00 C ATOM 265 O ILE A 170 4.965 0.893 5.091 1.00 0.00 O ATOM 266 CB ILE A 170 4.991 3.953 3.880 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.440 4.943 2.799 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.905 4.035 5.093 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.654 4.489 2.017 1.00 0.00 C ATOM 0 H ILE A 170 3.686 3.270 1.847 1.00 0.00 H new ATOM 0 HA ILE A 170 5.984 2.174 3.157 1.00 0.00 H new ATOM 0 HB ILE A 170 3.981 4.222 4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.615 5.108 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.660 5.902 3.268 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.914 5.056 5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.541 3.362 5.869 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.916 3.746 4.807 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.909 5.242 1.272 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.495 4.352 2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.433 3.545 1.518 1.00 0.00 H new ATOM 281 N LEU A 171 2.963 1.614 4.362 1.00 0.00 N ATOM 282 CA LEU A 171 2.213 0.773 5.287 1.00 0.00 C ATOM 283 C LEU A 171 2.448 -0.693 4.951 1.00 0.00 C ATOM 284 O LEU A 171 2.915 -1.469 5.784 1.00 0.00 O ATOM 285 CB LEU A 171 0.720 1.100 5.216 1.00 0.00 C ATOM 286 CG LEU A 171 -0.072 0.792 6.488 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.067 -0.676 6.859 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.394 1.680 7.632 1.00 0.00 C ATOM 0 H LEU A 171 2.386 2.193 3.752 1.00 0.00 H new ATOM 0 HA LEU A 171 2.559 0.967 6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.606 2.159 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.281 0.543 4.389 1.00 0.00 H new ATOM 0 HG LEU A 171 -1.125 1.000 6.299 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.503 -0.878 7.766 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.314 -1.294 6.046 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.118 -0.910 7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.180 1.448 8.529 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.453 1.503 7.822 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.243 2.726 7.365 1.00 0.00 H new ATOM 300 N ASP A 172 2.141 -1.054 3.711 1.00 0.00 N ATOM 301 CA ASP A 172 2.337 -2.414 3.232 1.00 0.00 C ATOM 302 C ASP A 172 3.819 -2.698 2.968 1.00 0.00 C ATOM 303 O ASP A 172 4.170 -3.773 2.483 1.00 0.00 O ATOM 304 CB ASP A 172 1.521 -2.653 1.959 1.00 0.00 C ATOM 305 CG ASP A 172 0.459 -3.719 2.147 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.827 -4.900 2.323 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.740 -3.373 2.118 1.00 0.00 O ATOM 0 H ASP A 172 1.752 -0.417 3.015 1.00 0.00 H new ATOM 0 HA ASP A 172 1.992 -3.097 4.009 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.046 -1.720 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.190 -2.949 1.151 1.00 0.00 H new ATOM 312 N ALA A 173 4.688 -1.737 3.292 1.00 0.00 N ATOM 313 CA ALA A 173 6.118 -1.913 3.088 1.00 0.00 C ATOM 314 C ALA A 173 6.656 -2.913 4.100 1.00 0.00 C ATOM 315 O ALA A 173 7.372 -3.853 3.752 1.00 0.00 O ATOM 316 CB ALA A 173 6.846 -0.581 3.218 1.00 0.00 C ATOM 0 H ALA A 173 4.424 -0.837 3.693 1.00 0.00 H new ATOM 0 HA ALA A 173 6.289 -2.295 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.914 -0.733 3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.466 0.116 2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.680 -0.171 4.214 1.00 0.00 H new ATOM 322 N GLY A 174 6.271 -2.713 5.354 1.00 0.00 N ATOM 323 CA GLY A 174 6.677 -3.608 6.420 1.00 0.00 C ATOM 324 C GLY A 174 5.466 -4.214 7.102 1.00 0.00 C ATOM 325 O GLY A 174 5.523 -5.325 7.628 1.00 0.00 O ATOM 0 H GLY A 174 5.679 -1.939 5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.307 -4.400 6.016 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.277 -3.064 7.149 1.00 0.00 H new ATOM 329 N TYR A 175 4.361 -3.467 7.069 1.00 0.00 N ATOM 330 CA TYR A 175 3.094 -3.886 7.654 1.00 0.00 C ATOM 331 C TYR A 175 3.077 -3.744 9.177 1.00 0.00 C ATOM 332 O TYR A 175 2.012 -3.788 9.792 1.00 0.00 O ATOM 333 CB TYR A 175 2.758 -5.327 7.259 1.00 0.00 C ATOM 334 CG TYR A 175 1.366 -5.755 7.662 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.118 -6.281 8.924 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.298 -5.634 6.782 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.153 -6.674 9.297 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.976 -6.024 7.148 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.196 -6.543 8.405 1.00 0.00 C ATOM 340 OH TYR A 175 -2.464 -6.935 8.773 1.00 0.00 O ATOM 0 H TYR A 175 4.324 -2.547 6.631 1.00 0.00 H new ATOM 0 HA TYR A 175 2.332 -3.218 7.253 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.864 -5.433 6.179 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.483 -5.999 7.718 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.933 -6.384 9.625 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.466 -5.228 5.795 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.328 -7.081 10.282 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.795 -5.922 6.452 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.084 -6.776 8.031 1.00 0.00 H new ATOM 350 N PHE A 176 4.243 -3.548 9.782 1.00 0.00 N ATOM 351 CA PHE A 176 4.326 -3.372 11.228 1.00 0.00 C ATOM 352 C PHE A 176 4.335 -1.885 11.553 1.00 0.00 C ATOM 353 O PHE A 176 5.046 -1.428 12.448 1.00 0.00 O ATOM 354 CB PHE A 176 5.583 -4.048 11.784 1.00 0.00 C ATOM 355 CG PHE A 176 6.864 -3.427 11.303 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.391 -3.764 10.066 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.542 -2.508 12.087 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.569 -3.197 9.621 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.721 -1.937 11.647 1.00 0.00 C ATOM 360 CZ PHE A 176 9.236 -2.281 10.412 1.00 0.00 C ATOM 0 H PHE A 176 5.140 -3.507 9.297 1.00 0.00 H new ATOM 0 HA PHE A 176 3.459 -3.839 11.695 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.556 -4.007 12.873 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.572 -5.101 11.504 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.874 -4.479 9.443 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.145 -2.235 13.053 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.969 -3.469 8.655 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.240 -1.222 12.268 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.157 -1.835 10.066 1.00 0.00 H new