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 2.541 2.472 0.267 1.00 0.00 N ATOM 244 CA ILE A 169 3.804 1.759 0.119 1.00 0.00 C ATOM 245 C ILE A 169 4.456 1.527 1.475 1.00 0.00 C ATOM 246 O ILE A 169 5.111 0.511 1.703 1.00 0.00 O ATOM 247 CB ILE A 169 4.774 2.544 -0.792 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.705 1.582 -1.532 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.578 3.566 0.006 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.666 2.274 -2.475 1.00 0.00 C ATOM 0 HA ILE A 169 3.587 0.795 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 169 4.181 3.089 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.276 1.008 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.103 0.870 -2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.251 4.102 -0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.898 4.274 0.480 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.160 3.053 0.772 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.295 1.530 -2.964 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.103 2.826 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.293 2.965 -1.912 1.00 0.00 H new ATOM 262 N ILE A 170 4.271 2.495 2.360 1.00 0.00 N ATOM 263 CA ILE A 170 4.835 2.449 3.704 1.00 0.00 C ATOM 264 C ILE A 170 4.125 1.417 4.571 1.00 0.00 C ATOM 265 O ILE A 170 4.770 0.632 5.265 1.00 0.00 O ATOM 266 CB ILE A 170 4.749 3.827 4.388 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.183 4.938 3.426 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.598 3.850 5.650 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.515 4.678 2.757 1.00 0.00 C ATOM 0 H ILE A 170 3.726 3.335 2.168 1.00 0.00 H new ATOM 0 HA ILE A 170 5.881 2.163 3.599 1.00 0.00 H new ATOM 0 HB ILE A 170 3.711 4.005 4.668 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.419 5.061 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.239 5.879 3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.525 4.831 6.120 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.240 3.088 6.343 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.638 3.647 5.393 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.756 5.507 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.292 4.585 3.516 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.459 3.754 2.181 1.00 0.00 H new ATOM 281 N LEU A 171 2.798 1.405 4.519 1.00 0.00 N ATOM 282 CA LEU A 171 2.028 0.442 5.295 1.00 0.00 C ATOM 283 C LEU A 171 2.315 -0.957 4.774 1.00 0.00 C ATOM 284 O LEU A 171 2.705 -1.851 5.522 1.00 0.00 O ATOM 285 CB LEU A 171 0.526 0.739 5.201 1.00 0.00 C ATOM 286 CG LEU A 171 0.101 2.160 5.593 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.959 2.694 6.732 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.168 3.088 4.388 1.00 0.00 C ATOM 0 H LEU A 171 2.238 2.044 3.954 1.00 0.00 H new ATOM 0 HA LEU A 171 2.321 0.515 6.342 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.201 0.552 4.177 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.006 0.032 5.838 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.931 2.120 5.942 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.636 3.703 6.989 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.853 2.046 7.602 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.004 2.716 6.421 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.137 4.092 4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.189 3.116 4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.500 2.721 3.609 1.00 0.00 H new ATOM 300 N ASP A 172 2.143 -1.120 3.470 1.00 0.00 N ATOM 301 CA ASP A 172 2.402 -2.388 2.805 1.00 0.00 C ATOM 302 C ASP A 172 3.906 -2.648 2.683 1.00 0.00 C ATOM 303 O ASP A 172 4.319 -3.676 2.146 1.00 0.00 O ATOM 304 CB ASP A 172 1.756 -2.400 1.418 1.00 0.00 C ATOM 305 CG ASP A 172 1.516 -3.807 0.906 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.558 -4.455 1.378 1.00 0.00 O ATOM 307 OD2 ASP A 172 2.286 -4.261 0.033 1.00 0.00 O ATOM 0 H ASP A 172 1.821 -0.380 2.846 1.00 0.00 H new ATOM 0 HA ASP A 172 1.965 -3.182 3.410 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.808 -1.863 1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.397 -1.865 0.717 1.00 0.00 H new ATOM 312 N ALA A 173 4.725 -1.722 3.191 1.00 0.00 N ATOM 313 CA ALA A 173 6.171 -1.879 3.134 1.00 0.00 C ATOM 314 C ALA A 173 6.606 -2.947 4.128 1.00 0.00 C ATOM 315 O ALA A 173 7.243 -3.935 3.764 1.00 0.00 O ATOM 316 CB ALA A 173 6.870 -0.559 3.432 1.00 0.00 C ATOM 0 H ALA A 173 4.409 -0.864 3.642 1.00 0.00 H new ATOM 0 HA ALA A 173 6.453 -2.189 2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.950 -0.700 3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.568 0.187 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.593 -0.218 4.429 1.00 0.00 H new ATOM 322 N GLY A 174 6.226 -2.744 5.383 1.00 0.00 N ATOM 323 CA GLY A 174 6.543 -3.696 6.431 1.00 0.00 C ATOM 324 C GLY A 174 5.283 -4.175 7.127 1.00 0.00 C ATOM 325 O GLY A 174 5.231 -5.288 7.652 1.00 0.00 O ATOM 0 H GLY A 174 5.699 -1.929 5.696 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.074 -4.547 6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.211 -3.234 7.158 1.00 0.00 H new ATOM 329 N TYR A 175 4.259 -3.319 7.117 1.00 0.00 N ATOM 330 CA TYR A 175 2.969 -3.614 7.727 1.00 0.00 C ATOM 331 C TYR A 175 3.000 -3.451 9.247 1.00 0.00 C ATOM 332 O TYR A 175 1.950 -3.370 9.886 1.00 0.00 O ATOM 333 CB TYR A 175 2.500 -5.024 7.356 1.00 0.00 C ATOM 334 CG TYR A 175 1.033 -5.101 6.998 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.483 -4.247 6.051 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.197 -6.029 7.606 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.858 -4.314 5.721 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.144 -6.104 7.283 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.667 -5.244 6.339 1.00 0.00 C ATOM 340 OH TYR A 175 -3.001 -5.315 6.013 1.00 0.00 O ATOM 0 H TYR A 175 4.306 -2.398 6.682 1.00 0.00 H new ATOM 0 HA TYR A 175 2.258 -2.889 7.332 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.090 -5.384 6.513 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.697 -5.695 8.192 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.114 -3.518 5.564 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.603 -6.704 8.345 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.270 -3.641 4.983 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.779 -6.831 7.766 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.429 -6.024 6.538 1.00 0.00 H new ATOM 350 N PHE A 176 4.196 -3.374 9.823 1.00 0.00 N ATOM 351 CA PHE A 176 4.335 -3.187 11.261 1.00 0.00 C ATOM 352 C PHE A 176 4.530 -1.707 11.553 1.00 0.00 C ATOM 353 O PHE A 176 5.392 -1.314 12.340 1.00 0.00 O ATOM 354 CB PHE A 176 5.520 -3.997 11.798 1.00 0.00 C ATOM 355 CG PHE A 176 5.734 -3.842 13.277 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.658 -3.847 14.152 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.011 -3.689 13.793 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.854 -3.704 15.512 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.212 -3.547 15.153 1.00 0.00 C ATOM 360 CZ PHE A 176 6.131 -3.554 16.014 1.00 0.00 C ATOM 0 H PHE A 176 5.079 -3.438 9.317 1.00 0.00 H new ATOM 0 HA PHE A 176 3.432 -3.541 11.759 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.361 -5.051 11.571 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.426 -3.691 11.274 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.656 -3.964 13.766 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.859 -3.681 13.124 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.008 -3.710 16.183 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.213 -3.431 15.542 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.285 -3.442 17.077 1.00 0.00 H new