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 2.051 1.906 0.051 1.00 0.00 N ATOM 244 CA ILE A 169 3.196 1.194 -0.504 1.00 0.00 C ATOM 245 C ILE A 169 4.272 0.991 0.553 1.00 0.00 C ATOM 246 O ILE A 169 4.849 -0.086 0.677 1.00 0.00 O ATOM 247 CB ILE A 169 3.806 1.961 -1.702 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.654 1.020 -2.562 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.636 3.155 -1.229 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.921 0.546 -1.883 1.00 0.00 C ATOM 0 HA ILE A 169 2.836 0.224 -0.847 1.00 0.00 H new ATOM 0 HB ILE A 169 2.987 2.345 -2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.053 0.153 -2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.918 1.529 -3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.052 3.674 -2.093 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.001 3.839 -0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.448 2.804 -0.591 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.468 -0.116 -2.554 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.544 1.405 -1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.665 0.007 -0.971 1.00 0.00 H new ATOM 262 N ILE A 170 4.539 2.057 1.288 1.00 0.00 N ATOM 263 CA ILE A 170 5.552 2.059 2.326 1.00 0.00 C ATOM 264 C ILE A 170 5.055 1.407 3.614 1.00 0.00 C ATOM 265 O ILE A 170 5.756 0.596 4.217 1.00 0.00 O ATOM 266 CB ILE A 170 6.019 3.493 2.608 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.837 4.325 3.106 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.639 4.098 1.354 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.894 5.791 2.728 1.00 0.00 C ATOM 0 H ILE A 170 4.056 2.949 1.180 1.00 0.00 H new ATOM 0 HA ILE A 170 6.392 1.468 1.962 1.00 0.00 H new ATOM 0 HB ILE A 170 6.784 3.486 3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.916 3.897 2.710 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.785 4.245 4.192 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.967 5.116 1.565 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.495 3.498 1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.899 4.114 0.554 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.016 6.303 3.123 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.795 6.240 3.147 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.912 5.886 1.642 1.00 0.00 H new ATOM 281 N LEU A 171 3.842 1.757 4.028 1.00 0.00 N ATOM 282 CA LEU A 171 3.263 1.189 5.240 1.00 0.00 C ATOM 283 C LEU A 171 2.997 -0.296 5.040 1.00 0.00 C ATOM 284 O LEU A 171 3.485 -1.137 5.796 1.00 0.00 O ATOM 285 CB LEU A 171 1.964 1.913 5.602 1.00 0.00 C ATOM 286 CG LEU A 171 2.007 3.436 5.458 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.703 4.052 5.937 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.187 4.012 6.227 1.00 0.00 C ATOM 0 H LEU A 171 3.244 2.427 3.545 1.00 0.00 H new ATOM 0 HA LEU A 171 3.970 1.317 6.060 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.163 1.527 4.971 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.705 1.668 6.632 1.00 0.00 H new ATOM 0 HG LEU A 171 2.135 3.680 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.751 5.135 5.828 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.123 3.663 5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.545 3.800 6.986 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.201 5.096 6.113 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.091 3.759 7.283 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.115 3.594 5.837 1.00 0.00 H new ATOM 300 N ASP A 172 2.232 -0.609 4.000 1.00 0.00 N ATOM 301 CA ASP A 172 1.908 -1.990 3.670 1.00 0.00 C ATOM 302 C ASP A 172 3.102 -2.703 3.030 1.00 0.00 C ATOM 303 O ASP A 172 2.983 -3.849 2.594 1.00 0.00 O ATOM 304 CB ASP A 172 0.701 -2.041 2.730 1.00 0.00 C ATOM 305 CG ASP A 172 -0.294 -3.115 3.127 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.414 -3.394 4.338 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.952 -3.676 2.226 1.00 0.00 O ATOM 0 H ASP A 172 1.823 0.080 3.369 1.00 0.00 H new ATOM 0 HA ASP A 172 1.662 -2.507 4.597 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.204 -1.071 2.728 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.044 -2.225 1.712 1.00 0.00 H new ATOM 312 N ALA A 173 4.255 -2.031 2.981 1.00 0.00 N ATOM 313 CA ALA A 173 5.451 -2.625 2.399 1.00 0.00 C ATOM 314 C ALA A 173 6.008 -3.682 3.339 1.00 0.00 C ATOM 315 O ALA A 173 6.309 -4.804 2.932 1.00 0.00 O ATOM 316 CB ALA A 173 6.502 -1.557 2.125 1.00 0.00 C ATOM 0 H ALA A 173 4.381 -1.083 3.336 1.00 0.00 H new ATOM 0 HA ALA A 173 5.185 -3.093 1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.387 -2.021 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.100 -0.821 1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.772 -1.064 3.059 1.00 0.00 H new ATOM 322 N GLY A 174 6.118 -3.311 4.608 1.00 0.00 N ATOM 323 CA GLY A 174 6.610 -4.223 5.620 1.00 0.00 C ATOM 324 C GLY A 174 5.591 -4.445 6.724 1.00 0.00 C ATOM 325 O GLY A 174 5.831 -5.223 7.645 1.00 0.00 O ATOM 0 H GLY A 174 5.872 -2.384 4.956 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.859 -5.178 5.158 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.530 -3.827 6.049 1.00 0.00 H new ATOM 329 N TYR A 175 4.444 -3.758 6.612 1.00 0.00 N ATOM 330 CA TYR A 175 3.341 -3.844 7.573 1.00 0.00 C ATOM 331 C TYR A 175 3.761 -3.489 9.003 1.00 0.00 C ATOM 332 O TYR A 175 3.108 -2.675 9.656 1.00 0.00 O ATOM 333 CB TYR A 175 2.656 -5.217 7.536 1.00 0.00 C ATOM 334 CG TYR A 175 3.492 -6.342 6.965 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.713 -6.444 5.596 1.00 0.00 C ATOM 336 CD2 TYR A 175 4.055 -7.304 7.793 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.471 -7.472 5.071 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.816 -8.335 7.275 1.00 0.00 C ATOM 339 CZ TYR A 175 5.021 -8.416 5.915 1.00 0.00 C ATOM 340 OH TYR A 175 5.776 -9.443 5.396 1.00 0.00 O ATOM 0 H TYR A 175 4.257 -3.119 5.839 1.00 0.00 H new ATOM 0 HA TYR A 175 2.618 -3.092 7.257 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.361 -5.485 8.550 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.741 -5.133 6.950 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.285 -5.707 4.932 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.896 -7.246 8.860 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.633 -7.537 4.005 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.248 -9.074 7.934 1.00 0.00 H new ATOM 0 HH TYR A 175 6.090 -10.019 6.124 1.00 0.00 H new ATOM 350 N PHE A 176 4.840 -4.090 9.495 1.00 0.00 N ATOM 351 CA PHE A 176 5.313 -3.815 10.847 1.00 0.00 C ATOM 352 C PHE A 176 6.319 -2.664 10.856 1.00 0.00 C ATOM 353 O PHE A 176 6.961 -2.399 11.872 1.00 0.00 O ATOM 354 CB PHE A 176 5.954 -5.070 11.448 1.00 0.00 C ATOM 355 CG PHE A 176 7.200 -5.509 10.731 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.407 -4.869 10.955 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.162 -6.564 9.833 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.555 -5.271 10.297 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.307 -6.972 9.172 1.00 0.00 C ATOM 360 CZ PHE A 176 9.504 -6.324 9.405 1.00 0.00 C ATOM 0 H PHE A 176 5.401 -4.768 8.980 1.00 0.00 H new ATOM 0 HA PHE A 176 4.454 -3.524 11.451 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.194 -4.880 12.494 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.228 -5.883 11.430 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.453 -4.046 11.652 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.228 -7.073 9.647 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.490 -4.762 10.480 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.265 -7.796 8.475 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.399 -6.640 8.890 1.00 0.00 H new