USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 88 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 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 334 N PHE A 18 2.605 0.167 4.041 1.00 0.00 N ATOM 335 CA PHE A 18 2.265 0.397 5.448 1.00 0.00 C ATOM 336 C PHE A 18 2.595 -0.823 6.324 1.00 0.00 C ATOM 337 O PHE A 18 3.210 -0.669 7.378 1.00 0.00 O ATOM 338 CB PHE A 18 0.791 0.797 5.568 1.00 0.00 C ATOM 339 CG PHE A 18 0.383 1.211 6.970 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.648 2.518 7.422 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.251 0.291 7.830 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.267 2.911 8.719 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.635 0.685 9.125 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.383 1.996 9.567 1.00 0.00 C ATOM 0 HA PHE A 18 2.879 1.218 5.819 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.590 1.621 4.883 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.170 -0.040 5.251 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.145 3.222 6.771 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.442 -0.718 7.494 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.474 3.914 9.063 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.124 -0.020 9.780 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.688 2.300 10.557 1.00 0.00 H new ATOM 354 N ILE A 19 2.265 -2.040 5.869 1.00 0.00 N ATOM 355 CA ILE A 19 2.609 -3.297 6.563 1.00 0.00 C ATOM 356 C ILE A 19 4.130 -3.439 6.734 1.00 0.00 C ATOM 357 O ILE A 19 4.584 -3.790 7.820 1.00 0.00 O ATOM 358 CB ILE A 19 2.007 -4.542 5.861 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.488 -4.387 5.616 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.271 -5.802 6.711 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.131 -5.514 4.779 1.00 0.00 C ATOM 0 H ILE A 19 1.747 -2.185 5.002 1.00 0.00 H new ATOM 0 HA ILE A 19 2.159 -3.243 7.554 1.00 0.00 H new ATOM 0 HB ILE A 19 2.493 -4.641 4.890 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.021 -4.342 6.579 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.307 -3.436 5.115 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.846 -6.673 6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.345 -5.941 6.831 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.809 -5.683 7.691 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.198 -5.330 4.653 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.349 -5.547 3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.015 -6.467 5.287 1.00 0.00 H new ATOM 373 N MET A 20 4.936 -3.141 5.706 1.00 0.00 N ATOM 374 CA MET A 20 6.404 -3.189 5.807 1.00 0.00 C ATOM 375 C MET A 20 6.981 -2.123 6.757 1.00 0.00 C ATOM 376 O MET A 20 7.866 -2.436 7.554 1.00 0.00 O ATOM 377 CB MET A 20 7.063 -3.111 4.418 1.00 0.00 C ATOM 378 CG MET A 20 6.717 -4.359 3.592 1.00 0.00 C ATOM 379 SD MET A 20 7.794 -4.730 2.175 1.00 0.00 S ATOM 380 CE MET A 20 7.365 -3.393 1.028 1.00 0.00 C ATOM 0 H MET A 20 4.594 -2.862 4.787 1.00 0.00 H new ATOM 0 HA MET A 20 6.646 -4.156 6.248 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.723 -2.216 3.897 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.144 -3.026 4.525 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.725 -5.221 4.259 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.697 -4.250 3.224 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.951 -3.495 0.114 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.303 -3.447 0.787 1.00 0.00 H new ATOM 0 HE3 MET A 20 7.583 -2.431 1.493 1.00 0.00 H new ATOM 390 N ILE A 21 6.473 -0.883 6.716 1.00 0.00 N ATOM 391 CA ILE A 21 6.910 0.215 7.596 1.00 0.00 C ATOM 392 C ILE A 21 6.553 -0.092 9.061 1.00 0.00 C ATOM 393 O ILE A 21 7.435 -0.136 9.923 1.00 0.00 O ATOM 394 CB ILE A 21 6.286 1.555 7.128 1.00 0.00 C ATOM 395 CG1 ILE A 21 6.782 1.954 5.717 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.613 2.687 8.119 1.00 0.00 C ATOM 397 CD1 ILE A 21 5.914 3.034 5.054 1.00 0.00 C ATOM 0 H ILE A 21 5.738 -0.609 6.064 1.00 0.00 H new ATOM 0 HA ILE A 21 7.994 0.309 7.534 1.00 0.00 H new ATOM 0 HB ILE A 21 5.207 1.406 7.089 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.808 2.315 5.788 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.798 1.069 5.081 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.165 3.617 7.770 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.212 2.438 9.101 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.694 2.809 8.188 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.315 3.269 4.068 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.892 2.668 4.952 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.918 3.933 5.670 1.00 0.00 H new ATOM 409 N VAL A 22 5.282 -0.382 9.355 1.00 0.00 N ATOM 410 CA VAL A 22 4.821 -0.715 10.715 1.00 0.00 C ATOM 411 C VAL A 22 5.399 -2.044 11.191 1.00 0.00 C ATOM 412 O VAL A 22 5.704 -2.173 12.371 1.00 0.00 O ATOM 413 CB VAL A 22 3.285 -0.710 10.818 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.788 -1.011 12.239 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.750 0.681 10.445 1.00 0.00 C ATOM 0 H VAL A 22 4.538 -0.394 8.657 1.00 0.00 H new ATOM 0 HA VAL A 22 5.194 0.067 11.377 1.00 0.00 H new ATOM 0 HB VAL A 22 2.927 -1.486 10.141 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.698 -0.995 12.254 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.141 -1.995 12.547 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.172 -0.257 12.926 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.662 0.684 10.518 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.162 1.424 11.128 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.046 0.923 9.424 1.00 0.00 H new ATOM 425 N GLY A 23 5.660 -3.000 10.298 1.00 0.00 N ATOM 426 CA GLY A 23 6.274 -4.286 10.635 1.00 0.00 C ATOM 427 C GLY A 23 7.628 -4.167 11.359 1.00 0.00 C ATOM 428 O GLY A 23 8.003 -5.069 12.112 1.00 0.00 O ATOM 0 H GLY A 23 5.448 -2.901 9.305 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.586 -4.851 11.264 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.413 -4.861 9.719 1.00 0.00 H new ATOM 432 N GLY A 24 8.343 -3.049 11.163 1.00 0.00 N ATOM 433 CA GLY A 24 9.599 -2.709 11.842 1.00 0.00 C ATOM 434 C GLY A 24 9.466 -1.578 12.876 1.00 0.00 C ATOM 435 O GLY A 24 10.246 -1.539 13.827 1.00 0.00 O ATOM 0 H GLY A 24 8.049 -2.330 10.501 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.983 -3.599 12.340 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.337 -2.419 11.094 1.00 0.00 H new ATOM 439 N LEU A 25 8.483 -0.675 12.736 1.00 0.00 N ATOM 440 CA LEU A 25 8.236 0.426 13.683 1.00 0.00 C ATOM 441 C LEU A 25 7.312 0.066 14.864 1.00 0.00 C ATOM 442 O LEU A 25 7.353 0.748 15.886 1.00 0.00 O ATOM 443 CB LEU A 25 7.683 1.659 12.941 1.00 0.00 C ATOM 444 CG LEU A 25 8.648 2.335 11.947 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.987 3.603 11.402 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.980 2.749 12.583 1.00 0.00 C ATOM 0 H LEU A 25 7.829 -0.688 11.953 1.00 0.00 H new ATOM 0 HA LEU A 25 9.208 0.649 14.124 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.785 1.361 12.400 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.378 2.398 13.682 1.00 0.00 H new ATOM 0 HG LEU A 25 8.858 1.603 11.167 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.661 4.090 10.697 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.059 3.340 10.894 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.770 4.283 12.226 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.613 3.218 11.830 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.793 3.456 13.391 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.483 1.867 12.981 1.00 0.00 H new ATOM 458 N VAL A 26 6.515 -1.007 14.786 1.00 0.00 N ATOM 459 CA VAL A 26 5.633 -1.468 15.882 1.00 0.00 C ATOM 460 C VAL A 26 6.429 -1.855 17.141 1.00 0.00 C ATOM 461 O VAL A 26 5.973 -1.628 18.264 1.00 0.00 O ATOM 462 CB VAL A 26 4.718 -2.620 15.405 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.465 -3.935 15.138 1.00 0.00 C ATOM 464 CG2 VAL A 26 3.526 -2.871 16.342 1.00 0.00 C ATOM 0 H VAL A 26 6.459 -1.591 13.952 1.00 0.00 H new ATOM 0 HA VAL A 26 4.995 -0.630 16.164 1.00 0.00 H new ATOM 0 HB VAL A 26 4.330 -2.267 14.449 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.757 -4.695 14.807 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.215 -3.776 14.363 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.954 -4.268 16.054 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.923 -3.691 15.952 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.892 -3.131 17.335 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.916 -1.970 16.404 1.00 0.00 H new ATOM 474 N LYS A 27 7.644 -2.396 16.961 1.00 0.00 N ATOM 475 CA LYS A 27 8.552 -2.824 18.042 1.00 0.00 C ATOM 476 C LYS A 27 9.459 -1.706 18.591 1.00 0.00 C ATOM 477 O LYS A 27 9.996 -1.850 19.691 1.00 0.00 O ATOM 478 CB LYS A 27 9.352 -4.052 17.561 1.00 0.00 C ATOM 479 CG LYS A 27 10.509 -3.749 16.587 1.00 0.00 C ATOM 480 CD LYS A 27 11.874 -3.755 17.292 1.00 0.00 C ATOM 481 CE LYS A 27 13.009 -3.491 16.296 1.00 0.00 C ATOM 482 NZ LYS A 27 14.323 -3.906 16.855 1.00 0.00 N ATOM 0 H LYS A 27 8.035 -2.553 16.032 1.00 0.00 H new ATOM 0 HA LYS A 27 7.939 -3.098 18.900 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.759 -4.564 18.433 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.664 -4.745 17.077 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.512 -4.489 15.786 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.346 -2.777 16.122 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.887 -2.995 18.073 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.031 -4.717 17.780 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.817 -4.033 15.370 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.036 -2.431 16.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.072 -3.716 16.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.515 -3.370 17.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.302 -4.923 17.072 1.00 0.00 H new