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 2.489 2.202 0.199 1.00 0.00 N ATOM 244 CA ILE A 169 3.843 1.694 -0.074 1.00 0.00 C ATOM 245 C ILE A 169 4.545 1.189 1.182 1.00 0.00 C ATOM 246 O ILE A 169 4.885 0.016 1.294 1.00 0.00 O ATOM 247 CB ILE A 169 4.723 2.759 -0.774 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.188 2.317 -0.816 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.596 4.126 -0.118 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.084 3.267 -1.580 1.00 0.00 C ATOM 0 HA ILE A 169 3.712 0.847 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 169 4.358 2.852 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.560 2.221 0.204 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.248 1.328 -1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.230 4.841 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.559 4.458 -0.166 1.00 0.00 H new ATOM 0 HG23 ILE A 169 4.908 4.060 0.924 1.00 0.00 H new ATOM 0 HD11 ILE A 169 8.107 2.891 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.737 3.345 -2.611 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.054 4.251 -1.112 1.00 0.00 H new ATOM 262 N ILE A 170 4.745 2.103 2.103 1.00 0.00 N ATOM 263 CA ILE A 170 5.404 1.821 3.379 1.00 0.00 C ATOM 264 C ILE A 170 4.551 0.898 4.242 1.00 0.00 C ATOM 265 O ILE A 170 5.043 -0.094 4.780 1.00 0.00 O ATOM 266 CB ILE A 170 5.682 3.112 4.186 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.877 4.318 3.261 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.901 2.926 5.077 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.611 5.128 3.050 1.00 0.00 C ATOM 0 H ILE A 170 4.456 3.075 1.997 1.00 0.00 H new ATOM 0 HA ILE A 170 6.351 1.340 3.133 1.00 0.00 H new ATOM 0 HB ILE A 170 4.812 3.309 4.813 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.648 4.965 3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.242 3.970 2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.084 3.842 5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.723 2.105 5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.771 2.698 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.822 5.966 2.385 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.844 4.495 2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.257 5.506 4.009 1.00 0.00 H new ATOM 281 N LEU A 171 3.268 1.220 4.365 1.00 0.00 N ATOM 282 CA LEU A 171 2.361 0.400 5.156 1.00 0.00 C ATOM 283 C LEU A 171 2.229 -0.970 4.508 1.00 0.00 C ATOM 284 O LEU A 171 2.414 -2.001 5.153 1.00 0.00 O ATOM 285 CB LEU A 171 0.990 1.070 5.268 1.00 0.00 C ATOM 286 CG LEU A 171 0.332 0.962 6.644 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.244 -0.494 7.078 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.103 1.780 7.668 1.00 0.00 C ATOM 0 H LEU A 171 2.836 2.036 3.931 1.00 0.00 H new ATOM 0 HA LEU A 171 2.765 0.287 6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.095 2.125 5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.324 0.628 4.527 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.680 1.362 6.576 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.227 -0.553 8.059 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.351 -1.054 6.356 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.246 -0.919 7.130 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.621 1.692 8.642 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.126 1.409 7.735 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.116 2.826 7.363 1.00 0.00 H new ATOM 300 N ASP A 172 1.937 -0.964 3.215 1.00 0.00 N ATOM 301 CA ASP A 172 1.812 -2.196 2.452 1.00 0.00 C ATOM 302 C ASP A 172 3.189 -2.811 2.196 1.00 0.00 C ATOM 303 O ASP A 172 3.292 -3.919 1.669 1.00 0.00 O ATOM 304 CB ASP A 172 1.098 -1.935 1.123 1.00 0.00 C ATOM 305 CG ASP A 172 -0.380 -2.272 1.189 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.711 -3.473 1.284 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.205 -1.335 1.147 1.00 0.00 O ATOM 0 H ASP A 172 1.782 -0.115 2.671 1.00 0.00 H new ATOM 0 HA ASP A 172 1.218 -2.899 3.036 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.218 -0.887 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.569 -2.526 0.338 1.00 0.00 H new ATOM 312 N ALA A 173 4.248 -2.093 2.583 1.00 0.00 N ATOM 313 CA ALA A 173 5.605 -2.585 2.397 1.00 0.00 C ATOM 314 C ALA A 173 5.888 -3.691 3.403 1.00 0.00 C ATOM 315 O ALA A 173 5.916 -4.873 3.060 1.00 0.00 O ATOM 316 CB ALA A 173 6.618 -1.459 2.559 1.00 0.00 C ATOM 0 H ALA A 173 4.187 -1.175 3.024 1.00 0.00 H new ATOM 0 HA ALA A 173 5.697 -2.981 1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.625 -1.852 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.422 -0.684 1.818 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.533 -1.035 3.559 1.00 0.00 H new ATOM 322 N GLY A 174 6.070 -3.291 4.655 1.00 0.00 N ATOM 323 CA GLY A 174 6.317 -4.242 5.718 1.00 0.00 C ATOM 324 C GLY A 174 5.175 -4.267 6.716 1.00 0.00 C ATOM 325 O GLY A 174 5.016 -5.231 7.465 1.00 0.00 O ATOM 0 H GLY A 174 6.050 -2.316 4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.453 -5.237 5.294 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.244 -3.985 6.230 1.00 0.00 H new ATOM 329 N TYR A 175 4.376 -3.198 6.723 1.00 0.00 N ATOM 330 CA TYR A 175 3.232 -3.079 7.627 1.00 0.00 C ATOM 331 C TYR A 175 3.677 -2.816 9.066 1.00 0.00 C ATOM 332 O TYR A 175 3.115 -1.959 9.747 1.00 0.00 O ATOM 333 CB TYR A 175 2.365 -4.340 7.569 1.00 0.00 C ATOM 334 CG TYR A 175 1.007 -4.169 8.210 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.824 -4.410 9.565 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.091 -3.765 7.460 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.416 -4.255 10.156 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.334 -3.607 8.045 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.491 -3.854 9.392 1.00 0.00 C ATOM 340 OH TYR A 175 -2.727 -3.696 9.977 1.00 0.00 O ATOM 0 H TYR A 175 4.503 -2.396 6.106 1.00 0.00 H new ATOM 0 HA TYR A 175 2.641 -2.225 7.295 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.232 -4.632 6.527 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.891 -5.156 8.064 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.664 -4.724 10.167 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.028 -3.571 6.404 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.542 -4.447 11.211 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.178 -3.292 7.449 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.375 -3.408 9.300 1.00 0.00 H new ATOM 350 N PHE A 176 4.684 -3.555 9.527 1.00 0.00 N ATOM 351 CA PHE A 176 5.187 -3.394 10.886 1.00 0.00 C ATOM 352 C PHE A 176 6.373 -2.430 10.930 1.00 0.00 C ATOM 353 O PHE A 176 6.775 -1.984 12.004 1.00 0.00 O ATOM 354 CB PHE A 176 5.601 -4.750 11.458 1.00 0.00 C ATOM 355 CG PHE A 176 6.665 -5.440 10.652 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.001 -5.106 10.810 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.330 -6.424 9.735 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.981 -5.739 10.071 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.306 -7.061 8.992 1.00 0.00 C ATOM 360 CZ PHE A 176 8.634 -6.719 9.161 1.00 0.00 C ATOM 0 H PHE A 176 5.165 -4.269 8.980 1.00 0.00 H new ATOM 0 HA PHE A 176 4.384 -2.974 11.492 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.961 -4.611 12.477 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.724 -5.395 11.515 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.279 -4.341 11.520 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.294 -6.696 9.599 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.018 -5.468 10.204 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.031 -7.825 8.280 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.399 -7.216 8.583 1.00 0.00 H new