USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N LEU A 18 2.868 2.233 -1.257 1.00 0.00 N ATOM 301 CA LEU A 18 3.762 3.314 -0.742 1.00 0.00 C ATOM 302 C LEU A 18 4.595 2.778 0.427 1.00 0.00 C ATOM 303 O LEU A 18 5.755 3.112 0.581 1.00 0.00 O ATOM 304 CB LEU A 18 2.819 4.430 -0.276 1.00 0.00 C ATOM 305 CG LEU A 18 3.542 5.779 -0.336 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.520 6.899 -0.538 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.300 6.013 0.975 1.00 0.00 C ATOM 0 HA LEU A 18 4.461 3.675 -1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.930 4.455 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.482 4.233 0.742 1.00 0.00 H new ATOM 0 HG LEU A 18 4.246 5.774 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.035 7.859 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.980 6.735 -1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.815 6.902 0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.814 6.973 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.596 6.016 1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.030 5.217 1.120 1.00 0.00 H new ATOM 319 N ALA A 19 4.008 1.933 1.235 1.00 0.00 N ATOM 320 CA ALA A 19 4.753 1.344 2.392 1.00 0.00 C ATOM 321 C ALA A 19 5.888 0.450 1.878 1.00 0.00 C ATOM 322 O ALA A 19 6.975 0.436 2.425 1.00 0.00 O ATOM 323 CB ALA A 19 3.718 0.516 3.157 1.00 0.00 C ATOM 0 H ALA A 19 3.040 1.623 1.144 1.00 0.00 H new ATOM 0 HA ALA A 19 5.206 2.106 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.191 0.051 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.908 1.165 3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.317 -0.259 2.503 1.00 0.00 H new ATOM 329 N ALA A 20 5.643 -0.286 0.817 1.00 0.00 N ATOM 330 CA ALA A 20 6.706 -1.170 0.247 1.00 0.00 C ATOM 331 C ALA A 20 7.876 -0.317 -0.261 1.00 0.00 C ATOM 332 O ALA A 20 9.028 -0.676 -0.107 1.00 0.00 O ATOM 333 CB ALA A 20 6.034 -1.912 -0.913 1.00 0.00 C ATOM 0 H ALA A 20 4.751 -0.311 0.323 1.00 0.00 H new ATOM 0 HA ALA A 20 7.110 -1.862 0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.754 -2.582 -1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.192 -2.492 -0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.677 -1.191 -1.648 1.00 0.00 H new ATOM 339 N GLY A 21 7.583 0.819 -0.852 1.00 0.00 N ATOM 340 CA GLY A 21 8.667 1.713 -1.360 1.00 0.00 C ATOM 341 C GLY A 21 9.473 2.261 -0.177 1.00 0.00 C ATOM 342 O GLY A 21 10.679 2.386 -0.248 1.00 0.00 O ATOM 0 H GLY A 21 6.635 1.164 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.321 1.162 -2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.237 2.535 -1.933 1.00 0.00 H new ATOM 346 N VAL A 22 8.813 2.577 0.916 1.00 0.00 N ATOM 347 CA VAL A 22 9.542 3.106 2.115 1.00 0.00 C ATOM 348 C VAL A 22 10.549 2.058 2.612 1.00 0.00 C ATOM 349 O VAL A 22 11.684 2.374 2.917 1.00 0.00 O ATOM 350 CB VAL A 22 8.455 3.364 3.170 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.102 3.812 4.485 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.508 4.464 2.676 1.00 0.00 C ATOM 0 H VAL A 22 7.803 2.491 1.028 1.00 0.00 H new ATOM 0 HA VAL A 22 10.105 4.013 1.895 1.00 0.00 H new ATOM 0 HB VAL A 22 7.895 2.443 3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.326 3.993 5.229 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.774 3.032 4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.667 4.729 4.319 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.738 4.645 3.426 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.072 5.381 2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.039 4.149 1.744 1.00 0.00 H new ATOM 362 N GLY A 23 10.141 0.812 2.680 1.00 0.00 N ATOM 363 CA GLY A 23 11.067 -0.267 3.140 1.00 0.00 C ATOM 364 C GLY A 23 12.228 -0.397 2.149 1.00 0.00 C ATOM 365 O GLY A 23 13.376 -0.494 2.539 1.00 0.00 O ATOM 0 H GLY A 23 9.202 0.497 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.448 -0.035 4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.531 -1.213 3.216 1.00 0.00 H new ATOM 369 N ILE A 24 11.938 -0.386 0.869 1.00 0.00 N ATOM 370 CA ILE A 24 13.029 -0.496 -0.151 1.00 0.00 C ATOM 371 C ILE A 24 13.925 0.749 -0.088 1.00 0.00 C ATOM 372 O ILE A 24 15.121 0.660 -0.271 1.00 0.00 O ATOM 373 CB ILE A 24 12.315 -0.597 -1.508 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.667 -1.980 -1.641 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.325 -0.400 -2.645 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.701 -1.987 -2.829 1.00 0.00 C ATOM 0 H ILE A 24 10.995 -0.306 0.488 1.00 0.00 H new ATOM 0 HA ILE A 24 13.672 -1.360 0.019 1.00 0.00 H new ATOM 0 HB ILE A 24 11.549 0.177 -1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.436 -2.740 -1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.133 -2.231 -0.725 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.812 -0.473 -3.604 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.787 0.583 -2.555 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.094 -1.170 -2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.243 -2.972 -2.920 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.924 -1.239 -2.671 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.247 -1.755 -3.743 1.00 0.00 H new ATOM 388 N TYR A 25 13.362 1.905 0.190 1.00 0.00 N ATOM 389 CA TYR A 25 14.208 3.137 0.288 1.00 0.00 C ATOM 390 C TYR A 25 15.211 2.980 1.438 1.00 0.00 C ATOM 391 O TYR A 25 16.284 3.552 1.419 1.00 0.00 O ATOM 392 CB TYR A 25 13.247 4.292 0.562 1.00 0.00 C ATOM 393 CG TYR A 25 13.961 5.596 0.297 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.960 6.146 -0.991 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.627 6.253 1.338 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.623 7.353 -1.237 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.290 7.461 1.092 1.00 0.00 C ATOM 398 CZ TYR A 25 15.288 8.011 -0.195 1.00 0.00 C ATOM 399 OH TYR A 25 15.942 9.201 -0.438 1.00 0.00 O ATOM 0 H TYR A 25 12.365 2.046 0.351 1.00 0.00 H new ATOM 0 HA TYR A 25 14.778 3.315 -0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.366 4.208 -0.075 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.899 4.256 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.447 5.638 -1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.629 5.828 2.331 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.622 7.777 -2.230 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.803 7.969 1.895 1.00 0.00 H new ATOM 0 HH TYR A 25 16.350 9.525 0.392 1.00 0.00 H new ATOM 409 N LEU A 26 14.878 2.185 2.427 1.00 0.00 N ATOM 410 CA LEU A 26 15.825 1.957 3.557 1.00 0.00 C ATOM 411 C LEU A 26 16.895 0.948 3.116 1.00 0.00 C ATOM 412 O LEU A 26 17.988 0.916 3.648 1.00 0.00 O ATOM 413 CB LEU A 26 14.973 1.382 4.694 1.00 0.00 C ATOM 414 CG LEU A 26 14.184 2.507 5.367 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.836 1.970 5.851 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.976 3.042 6.562 1.00 0.00 C ATOM 0 H LEU A 26 13.991 1.686 2.498 1.00 0.00 H new ATOM 0 HA LEU A 26 16.336 2.867 3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.289 0.628 4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.612 0.885 5.424 1.00 0.00 H new ATOM 0 HG LEU A 26 14.018 3.311 4.650 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.275 2.773 6.330 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.270 1.589 5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.001 1.165 6.567 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.414 3.843 7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.143 2.237 7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.936 3.427 6.219 1.00 0.00 H new ATOM 428 N LEU A 27 16.586 0.130 2.132 1.00 0.00 N ATOM 429 CA LEU A 27 17.574 -0.873 1.631 1.00 0.00 C ATOM 430 C LEU A 27 17.603 -0.884 0.087 1.00 0.00 C ATOM 431 O LEU A 27 17.391 -1.916 -0.522 1.00 0.00 O ATOM 432 CB LEU A 27 17.061 -2.214 2.164 1.00 0.00 C ATOM 433 CG LEU A 27 18.226 -3.203 2.265 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.869 -3.098 3.650 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.710 -4.628 2.051 1.00 0.00 C ATOM 0 H LEU A 27 15.685 0.118 1.655 1.00 0.00 H new ATOM 0 HA LEU A 27 18.590 -0.653 1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.601 -2.076 3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.290 -2.610 1.502 1.00 0.00 H new ATOM 0 HG LEU A 27 18.967 -2.966 1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.698 -3.802 3.721 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.240 -2.085 3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.128 -3.332 4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.540 -5.330 2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.967 -4.864 2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.254 -4.705 1.064 1.00 0.00 H new ATOM 447 N PRO A 28 17.862 0.264 -0.503 1.00 0.00 N ATOM 448 CA PRO A 28 17.915 0.370 -1.977 1.00 0.00 C ATOM 449 C PRO A 28 19.343 0.135 -2.501 1.00 0.00 C ATOM 450 O PRO A 28 19.535 -0.209 -3.652 1.00 0.00 O ATOM 451 CB PRO A 28 17.455 1.805 -2.228 1.00 0.00 C ATOM 452 CG PRO A 28 17.751 2.564 -0.962 1.00 0.00 C ATOM 453 CD PRO A 28 18.122 1.567 0.116 1.00 0.00 C ATOM 0 HA PRO A 28 17.302 -0.372 -2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.983 2.241 -3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.391 1.838 -2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.567 3.269 -1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.882 3.147 -0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.167 1.668 0.411 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.522 1.709 1.015 1.00 0.00 H new