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 2.312 0.429 4.462 1.00 0.00 N ATOM 335 CA PHE A 18 1.978 0.454 5.893 1.00 0.00 C ATOM 336 C PHE A 18 2.468 -0.806 6.631 1.00 0.00 C ATOM 337 O PHE A 18 3.057 -0.694 7.706 1.00 0.00 O ATOM 338 CB PHE A 18 0.467 0.658 6.067 1.00 0.00 C ATOM 339 CG PHE A 18 0.010 0.792 7.509 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.014 2.057 8.129 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.407 -0.344 8.230 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.471 2.187 9.453 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.861 -0.214 9.556 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.904 1.053 10.164 1.00 0.00 C ATOM 0 HA PHE A 18 2.503 1.293 6.349 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.169 1.553 5.520 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.055 -0.183 5.611 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.319 2.929 7.586 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.378 -1.318 7.764 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.489 3.159 9.924 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.176 -1.088 10.107 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.269 1.155 11.175 1.00 0.00 H new ATOM 354 N ILE A 19 2.293 -1.997 6.041 1.00 0.00 N ATOM 355 CA ILE A 19 2.782 -3.272 6.597 1.00 0.00 C ATOM 356 C ILE A 19 4.311 -3.257 6.759 1.00 0.00 C ATOM 357 O ILE A 19 4.808 -3.658 7.809 1.00 0.00 O ATOM 358 CB ILE A 19 2.318 -4.495 5.764 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.781 -4.514 5.589 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.777 -5.804 6.439 1.00 0.00 C ATOM 361 CD1 ILE A 19 0.277 -5.573 4.599 1.00 0.00 C ATOM 0 H ILE A 19 1.802 -2.106 5.153 1.00 0.00 H new ATOM 0 HA ILE A 19 2.337 -3.377 7.587 1.00 0.00 H new ATOM 0 HB ILE A 19 2.773 -4.412 4.777 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.318 -4.690 6.560 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.452 -3.531 5.252 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.445 -6.655 5.845 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.865 -5.814 6.512 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.346 -5.869 7.438 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.810 -5.521 4.533 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.710 -5.387 3.616 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.573 -6.564 4.944 1.00 0.00 H new ATOM 373 N MET A 20 5.068 -2.764 5.769 1.00 0.00 N ATOM 374 CA MET A 20 6.532 -2.628 5.882 1.00 0.00 C ATOM 375 C MET A 20 6.936 -1.649 6.997 1.00 0.00 C ATOM 376 O MET A 20 7.779 -1.976 7.837 1.00 0.00 O ATOM 377 CB MET A 20 7.174 -2.161 4.565 1.00 0.00 C ATOM 378 CG MET A 20 6.850 -3.037 3.354 1.00 0.00 C ATOM 379 SD MET A 20 7.858 -2.608 1.907 1.00 0.00 S ATOM 380 CE MET A 20 6.791 -3.241 0.588 1.00 0.00 C ATOM 0 H MET A 20 4.690 -2.450 4.875 1.00 0.00 H new ATOM 0 HA MET A 20 6.899 -3.625 6.126 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.847 -1.142 4.358 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.256 -2.129 4.695 1.00 0.00 H new ATOM 0 HG2 MET A 20 7.013 -4.084 3.611 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.794 -2.931 3.103 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.261 -3.059 -0.379 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.642 -4.312 0.723 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.827 -2.733 0.624 1.00 0.00 H new ATOM 390 N ILE A 21 6.339 -0.450 7.004 1.00 0.00 N ATOM 391 CA ILE A 21 6.668 0.646 7.929 1.00 0.00 C ATOM 392 C ILE A 21 6.359 0.239 9.377 1.00 0.00 C ATOM 393 O ILE A 21 7.249 0.246 10.229 1.00 0.00 O ATOM 394 CB ILE A 21 5.895 1.925 7.508 1.00 0.00 C ATOM 395 CG1 ILE A 21 6.362 2.437 6.123 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.062 3.048 8.546 1.00 0.00 C ATOM 397 CD1 ILE A 21 5.336 3.358 5.447 1.00 0.00 C ATOM 0 H ILE A 21 5.594 -0.208 6.350 1.00 0.00 H new ATOM 0 HA ILE A 21 7.735 0.861 7.879 1.00 0.00 H new ATOM 0 HB ILE A 21 4.842 1.650 7.448 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.303 2.974 6.239 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.559 1.584 5.474 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.509 3.929 8.221 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.678 2.713 9.509 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.118 3.299 8.644 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.721 3.684 4.481 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.401 2.817 5.302 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.157 4.228 6.078 1.00 0.00 H new ATOM 409 N VAL A 22 5.128 -0.199 9.661 1.00 0.00 N ATOM 410 CA VAL A 22 4.726 -0.658 11.001 1.00 0.00 C ATOM 411 C VAL A 22 5.419 -1.963 11.369 1.00 0.00 C ATOM 412 O VAL A 22 5.808 -2.123 12.520 1.00 0.00 O ATOM 413 CB VAL A 22 3.199 -0.790 11.122 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.752 -1.243 12.519 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.549 0.576 10.861 1.00 0.00 C ATOM 0 H VAL A 22 4.379 -0.247 8.970 1.00 0.00 H new ATOM 0 HA VAL A 22 5.046 0.103 11.712 1.00 0.00 H new ATOM 0 HB VAL A 22 2.892 -1.540 10.393 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.665 -1.319 12.546 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.190 -2.216 12.743 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.084 -0.516 13.261 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.466 0.486 10.946 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.912 1.297 11.593 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.807 0.916 9.858 1.00 0.00 H new ATOM 425 N GLY A 23 5.678 -2.861 10.415 1.00 0.00 N ATOM 426 CA GLY A 23 6.392 -4.117 10.658 1.00 0.00 C ATOM 427 C GLY A 23 7.788 -3.941 11.282 1.00 0.00 C ATOM 428 O GLY A 23 8.275 -4.850 11.957 1.00 0.00 O ATOM 0 H GLY A 23 5.395 -2.735 9.443 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.789 -4.743 11.316 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.494 -4.652 9.714 1.00 0.00 H new ATOM 432 N GLY A 24 8.416 -2.771 11.095 1.00 0.00 N ATOM 433 CA GLY A 24 9.699 -2.386 11.698 1.00 0.00 C ATOM 434 C GLY A 24 9.576 -1.382 12.856 1.00 0.00 C ATOM 435 O GLY A 24 10.420 -1.386 13.753 1.00 0.00 O ATOM 0 H GLY A 24 8.029 -2.040 10.497 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.200 -3.283 12.062 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.336 -1.956 10.925 1.00 0.00 H new ATOM 439 N LEU A 25 8.532 -0.541 12.881 1.00 0.00 N ATOM 440 CA LEU A 25 8.293 0.456 13.940 1.00 0.00 C ATOM 441 C LEU A 25 7.469 -0.063 15.135 1.00 0.00 C ATOM 442 O LEU A 25 7.527 0.531 16.211 1.00 0.00 O ATOM 443 CB LEU A 25 7.620 1.706 13.340 1.00 0.00 C ATOM 444 CG LEU A 25 8.484 2.508 12.348 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.680 3.705 11.841 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.772 3.048 12.977 1.00 0.00 C ATOM 0 H LEU A 25 7.816 -0.533 12.154 1.00 0.00 H new ATOM 0 HA LEU A 25 9.275 0.701 14.344 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.706 1.398 12.833 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.325 2.366 14.156 1.00 0.00 H new ATOM 0 HG LEU A 25 8.757 1.824 11.544 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.285 4.278 11.138 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.778 3.352 11.340 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.403 4.340 12.683 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.337 3.604 12.229 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.522 3.709 13.807 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.374 2.217 13.343 1.00 0.00 H new ATOM 458 N VAL A 26 6.730 -1.169 14.992 1.00 0.00 N ATOM 459 CA VAL A 26 5.955 -1.795 16.083 1.00 0.00 C ATOM 460 C VAL A 26 6.857 -2.374 17.181 1.00 0.00 C ATOM 461 O VAL A 26 6.505 -2.332 18.362 1.00 0.00 O ATOM 462 CB VAL A 26 4.980 -2.857 15.524 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.659 -4.140 15.021 1.00 0.00 C ATOM 464 CG2 VAL A 26 3.902 -3.242 16.539 1.00 0.00 C ATOM 0 H VAL A 26 6.649 -1.666 14.105 1.00 0.00 H new ATOM 0 HA VAL A 26 5.364 -1.010 16.554 1.00 0.00 H new ATOM 0 HB VAL A 26 4.527 -2.364 14.664 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.902 -4.829 14.647 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.354 -3.893 14.218 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.203 -4.609 15.841 1.00 0.00 H new ATOM 0 HG21 VAL A 26 3.241 -3.990 16.102 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.373 -3.652 17.432 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.323 -2.359 16.807 1.00 0.00 H new ATOM 474 N LYS A 27 8.040 -2.884 16.803 1.00 0.00 N ATOM 475 CA LYS A 27 9.009 -3.518 17.714 1.00 0.00 C ATOM 476 C LYS A 27 9.961 -2.526 18.409 1.00 0.00 C ATOM 477 O LYS A 27 10.347 -2.786 19.550 1.00 0.00 O ATOM 478 CB LYS A 27 9.735 -4.660 16.974 1.00 0.00 C ATOM 479 CG LYS A 27 10.752 -4.240 15.893 1.00 0.00 C ATOM 480 CD LYS A 27 12.202 -4.417 16.364 1.00 0.00 C ATOM 481 CE LYS A 27 13.190 -4.134 15.225 1.00 0.00 C ATOM 482 NZ LYS A 27 14.541 -4.672 15.535 1.00 0.00 N ATOM 0 H LYS A 27 8.357 -2.867 15.834 1.00 0.00 H new ATOM 0 HA LYS A 27 8.454 -3.948 18.548 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.254 -5.270 17.713 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.983 -5.296 16.507 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.589 -4.833 14.993 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.584 -3.197 15.623 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.401 -3.745 17.198 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.347 -5.433 16.732 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.821 -4.581 14.302 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.254 -3.059 15.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.186 -4.465 14.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.901 -4.227 16.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.482 -5.701 15.673 1.00 0.00 H new