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 3.407 3.286 1.250 1.00 0.00 N ATOM 244 CA ILE A 169 4.463 2.410 0.756 1.00 0.00 C ATOM 245 C ILE A 169 4.995 1.533 1.878 1.00 0.00 C ATOM 246 O ILE A 169 5.219 0.338 1.710 1.00 0.00 O ATOM 247 CB ILE A 169 5.637 3.222 0.165 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.548 2.311 -0.659 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.433 3.918 1.268 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.485 3.064 -1.577 1.00 0.00 C ATOM 0 HA ILE A 169 4.028 1.790 -0.028 1.00 0.00 H new ATOM 0 HB ILE A 169 5.225 3.991 -0.488 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.136 1.691 0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.932 1.638 -1.255 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.253 4.482 0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.779 4.597 1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.835 3.171 1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 169 8.101 2.355 -2.130 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.904 3.664 -2.278 1.00 0.00 H new ATOM 0 HD13 ILE A 169 8.127 3.717 -0.986 1.00 0.00 H new ATOM 262 N ILE A 170 5.211 2.177 3.012 1.00 0.00 N ATOM 263 CA ILE A 170 5.746 1.547 4.204 1.00 0.00 C ATOM 264 C ILE A 170 4.730 0.622 4.860 1.00 0.00 C ATOM 265 O ILE A 170 5.061 -0.494 5.260 1.00 0.00 O ATOM 266 CB ILE A 170 6.191 2.615 5.209 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.986 3.447 5.637 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.279 3.490 4.601 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.342 4.776 6.272 1.00 0.00 C ATOM 0 H ILE A 170 5.015 3.171 3.131 1.00 0.00 H new ATOM 0 HA ILE A 170 6.603 0.945 3.900 1.00 0.00 H new ATOM 0 HB ILE A 170 6.608 2.132 6.093 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.357 3.630 4.766 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.391 2.868 6.343 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.586 4.245 5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.137 2.872 4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.894 3.981 3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.429 5.304 6.547 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.944 4.603 7.164 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.910 5.378 5.562 1.00 0.00 H new ATOM 281 N LEU A 171 3.489 1.080 4.954 1.00 0.00 N ATOM 282 CA LEU A 171 2.434 0.268 5.544 1.00 0.00 C ATOM 283 C LEU A 171 2.236 -0.977 4.695 1.00 0.00 C ATOM 284 O LEU A 171 2.276 -2.102 5.193 1.00 0.00 O ATOM 285 CB LEU A 171 1.127 1.059 5.636 1.00 0.00 C ATOM 286 CG LEU A 171 1.248 2.440 6.280 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.121 3.347 5.812 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.245 2.322 7.798 1.00 0.00 C ATOM 0 H LEU A 171 3.190 2.001 4.633 1.00 0.00 H new ATOM 0 HA LEU A 171 2.725 -0.018 6.555 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.721 1.178 4.631 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.405 0.473 6.204 1.00 0.00 H new ATOM 0 HG LEU A 171 2.195 2.883 5.971 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.223 4.326 6.281 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.168 3.457 4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.838 2.910 6.091 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.332 3.314 8.240 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.314 1.859 8.125 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.087 1.708 8.117 1.00 0.00 H new ATOM 300 N ASP A 172 2.060 -0.761 3.400 1.00 0.00 N ATOM 301 CA ASP A 172 1.896 -1.855 2.457 1.00 0.00 C ATOM 302 C ASP A 172 3.240 -2.538 2.197 1.00 0.00 C ATOM 303 O ASP A 172 3.298 -3.584 1.550 1.00 0.00 O ATOM 304 CB ASP A 172 1.300 -1.344 1.144 1.00 0.00 C ATOM 305 CG ASP A 172 0.260 -2.291 0.575 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.453 -3.519 0.685 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.747 -1.803 0.019 1.00 0.00 O ATOM 0 H ASP A 172 2.027 0.167 2.978 1.00 0.00 H new ATOM 0 HA ASP A 172 1.211 -2.584 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.846 -0.367 1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.099 -1.205 0.415 1.00 0.00 H new ATOM 312 N ALA A 173 4.321 -1.942 2.710 1.00 0.00 N ATOM 313 CA ALA A 173 5.654 -2.503 2.533 1.00 0.00 C ATOM 314 C ALA A 173 5.841 -3.711 3.442 1.00 0.00 C ATOM 315 O ALA A 173 5.781 -4.858 2.997 1.00 0.00 O ATOM 316 CB ALA A 173 6.724 -1.465 2.831 1.00 0.00 C ATOM 0 H ALA A 173 4.295 -1.076 3.248 1.00 0.00 H new ATOM 0 HA ALA A 173 5.754 -2.815 1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.710 -1.908 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.608 -0.618 2.154 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.622 -1.123 3.861 1.00 0.00 H new ATOM 322 N GLY A 174 6.049 -3.435 4.725 1.00 0.00 N ATOM 323 CA GLY A 174 6.224 -4.491 5.703 1.00 0.00 C ATOM 324 C GLY A 174 5.096 -4.515 6.719 1.00 0.00 C ATOM 325 O GLY A 174 4.935 -5.490 7.454 1.00 0.00 O ATOM 0 H GLY A 174 6.100 -2.490 5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.274 -5.453 5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.174 -4.354 6.219 1.00 0.00 H new ATOM 329 N TYR A 175 4.309 -3.437 6.756 1.00 0.00 N ATOM 330 CA TYR A 175 3.178 -3.319 7.677 1.00 0.00 C ATOM 331 C TYR A 175 3.628 -2.977 9.100 1.00 0.00 C ATOM 332 O TYR A 175 3.022 -2.131 9.757 1.00 0.00 O ATOM 333 CB TYR A 175 2.353 -4.610 7.684 1.00 0.00 C ATOM 334 CG TYR A 175 0.977 -4.448 8.291 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.083 -3.962 7.536 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.740 -4.782 9.617 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.342 -3.813 8.087 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.517 -4.638 10.176 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.554 -4.152 9.406 1.00 0.00 C ATOM 340 OH TYR A 175 -2.806 -4.007 9.958 1.00 0.00 O ATOM 0 H TYR A 175 4.437 -2.626 6.151 1.00 0.00 H new ATOM 0 HA TYR A 175 2.558 -2.497 7.319 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.249 -4.970 6.660 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.897 -5.376 8.237 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.079 -3.696 6.502 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.550 -5.161 10.222 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.155 -3.433 7.487 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.686 -4.904 11.209 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.785 -4.292 10.896 1.00 0.00 H new ATOM 350 N PHE A 176 4.684 -3.633 9.577 1.00 0.00 N ATOM 351 CA PHE A 176 5.191 -3.382 10.924 1.00 0.00 C ATOM 352 C PHE A 176 6.353 -2.386 10.912 1.00 0.00 C ATOM 353 O PHE A 176 6.807 -1.941 11.966 1.00 0.00 O ATOM 354 CB PHE A 176 5.639 -4.694 11.572 1.00 0.00 C ATOM 355 CG PHE A 176 5.273 -4.798 13.025 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.984 -4.520 13.449 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.218 -5.175 13.966 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.643 -4.615 14.785 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.884 -5.271 15.303 1.00 0.00 C ATOM 360 CZ PHE A 176 4.595 -4.991 15.713 1.00 0.00 C ATOM 0 H PHE A 176 5.203 -4.339 9.054 1.00 0.00 H new ATOM 0 HA PHE A 176 4.379 -2.946 11.507 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.192 -5.528 11.032 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.720 -4.791 11.470 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.237 -4.226 12.727 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.227 -5.396 13.650 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.634 -4.396 15.103 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.630 -5.565 16.027 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.332 -5.066 16.758 1.00 0.00 H new