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 2.246 0.436 4.557 1.00 0.00 N ATOM 335 CA PHE A 18 1.920 0.451 5.991 1.00 0.00 C ATOM 336 C PHE A 18 2.411 -0.815 6.714 1.00 0.00 C ATOM 337 O PHE A 18 2.963 -0.721 7.810 1.00 0.00 O ATOM 338 CB PHE A 18 0.409 0.655 6.179 1.00 0.00 C ATOM 339 CG PHE A 18 -0.033 0.839 7.619 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.045 2.123 8.196 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.454 -0.271 8.379 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.484 2.299 9.522 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.892 -0.095 9.704 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.912 1.191 10.274 1.00 0.00 C ATOM 0 HA PHE A 18 2.449 1.287 6.448 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.100 1.528 5.604 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.115 -0.204 5.760 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.283 2.975 7.620 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.440 -1.259 7.943 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.492 3.285 9.962 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.213 -0.948 10.284 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.256 1.327 11.289 1.00 0.00 H new ATOM 354 N ILE A 19 2.291 -1.991 6.082 1.00 0.00 N ATOM 355 CA ILE A 19 2.810 -3.266 6.611 1.00 0.00 C ATOM 356 C ILE A 19 4.332 -3.204 6.810 1.00 0.00 C ATOM 357 O ILE A 19 4.830 -3.655 7.839 1.00 0.00 O ATOM 358 CB ILE A 19 2.425 -4.471 5.715 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.915 -4.480 5.381 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.836 -5.790 6.400 1.00 0.00 C ATOM 361 CD1 ILE A 19 0.480 -5.612 4.441 1.00 0.00 C ATOM 0 H ILE A 19 1.826 -2.088 5.179 1.00 0.00 H new ATOM 0 HA ILE A 19 2.340 -3.420 7.582 1.00 0.00 H new ATOM 0 HB ILE A 19 2.964 -4.373 4.773 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.350 -4.559 6.310 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.650 -3.525 4.927 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.562 -6.631 5.764 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.914 -5.795 6.563 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.323 -5.878 7.358 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.593 -5.543 4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.014 -5.525 3.495 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.709 -6.574 4.899 1.00 0.00 H new ATOM 373 N MET A 20 5.080 -2.621 5.865 1.00 0.00 N ATOM 374 CA MET A 20 6.536 -2.449 5.989 1.00 0.00 C ATOM 375 C MET A 20 6.911 -1.447 7.091 1.00 0.00 C ATOM 376 O MET A 20 7.795 -1.727 7.903 1.00 0.00 O ATOM 377 CB MET A 20 7.173 -2.018 4.658 1.00 0.00 C ATOM 378 CG MET A 20 6.792 -2.936 3.493 1.00 0.00 C ATOM 379 SD MET A 20 8.009 -2.952 2.148 1.00 0.00 S ATOM 380 CE MET A 20 7.157 -4.048 0.985 1.00 0.00 C ATOM 0 H MET A 20 4.696 -2.255 4.994 1.00 0.00 H new ATOM 0 HA MET A 20 6.932 -3.426 6.267 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.865 -0.998 4.427 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.258 -2.007 4.766 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.666 -3.951 3.869 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.828 -2.621 3.095 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.766 -4.173 0.090 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.995 -5.019 1.452 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.196 -3.612 0.712 1.00 0.00 H new ATOM 390 N ILE A 21 6.231 -0.293 7.138 1.00 0.00 N ATOM 391 CA ILE A 21 6.472 0.770 8.125 1.00 0.00 C ATOM 392 C ILE A 21 6.201 0.247 9.543 1.00 0.00 C ATOM 393 O ILE A 21 7.098 0.258 10.385 1.00 0.00 O ATOM 394 CB ILE A 21 5.599 2.009 7.798 1.00 0.00 C ATOM 395 CG1 ILE A 21 5.962 2.628 6.427 1.00 0.00 C ATOM 396 CG2 ILE A 21 5.738 3.085 8.887 1.00 0.00 C ATOM 397 CD1 ILE A 21 4.908 3.624 5.917 1.00 0.00 C ATOM 0 H ILE A 21 5.485 -0.068 6.480 1.00 0.00 H new ATOM 0 HA ILE A 21 7.517 1.076 8.077 1.00 0.00 H new ATOM 0 HB ILE A 21 4.567 1.659 7.759 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.924 3.135 6.507 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.083 1.829 5.695 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.115 3.943 8.633 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.418 2.676 9.845 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.779 3.400 8.956 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.221 4.023 4.952 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.950 3.115 5.806 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.804 4.441 6.631 1.00 0.00 H new ATOM 409 N VAL A 22 5.012 -0.307 9.805 1.00 0.00 N ATOM 410 CA VAL A 22 4.668 -0.860 11.126 1.00 0.00 C ATOM 411 C VAL A 22 5.460 -2.128 11.428 1.00 0.00 C ATOM 412 O VAL A 22 5.897 -2.297 12.560 1.00 0.00 O ATOM 413 CB VAL A 22 3.154 -1.102 11.277 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.788 -1.628 12.672 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.395 0.218 11.064 1.00 0.00 C ATOM 0 H VAL A 22 4.264 -0.386 9.116 1.00 0.00 H new ATOM 0 HA VAL A 22 4.950 -0.108 11.863 1.00 0.00 H new ATOM 0 HB VAL A 22 2.876 -1.848 10.532 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.711 -1.784 12.731 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.301 -2.573 12.851 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.092 -0.902 13.426 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.324 0.044 11.171 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.720 0.948 11.805 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.602 0.599 10.064 1.00 0.00 H new ATOM 425 N GLY A 23 5.743 -2.976 10.438 1.00 0.00 N ATOM 426 CA GLY A 23 6.540 -4.193 10.619 1.00 0.00 C ATOM 427 C GLY A 23 7.944 -3.948 11.198 1.00 0.00 C ATOM 428 O GLY A 23 8.509 -4.837 11.839 1.00 0.00 O ATOM 0 H GLY A 23 5.423 -2.837 9.479 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.001 -4.872 11.279 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.639 -4.695 9.657 1.00 0.00 H new ATOM 432 N GLY A 24 8.493 -2.739 11.013 1.00 0.00 N ATOM 433 CA GLY A 24 9.772 -2.289 11.577 1.00 0.00 C ATOM 434 C GLY A 24 9.625 -1.321 12.759 1.00 0.00 C ATOM 435 O GLY A 24 10.507 -1.272 13.616 1.00 0.00 O ATOM 0 H GLY A 24 8.041 -2.022 10.445 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.341 -3.160 11.902 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.353 -1.804 10.793 1.00 0.00 H new ATOM 439 N LEU A 25 8.515 -0.576 12.855 1.00 0.00 N ATOM 440 CA LEU A 25 8.238 0.351 13.964 1.00 0.00 C ATOM 441 C LEU A 25 7.511 -0.285 15.169 1.00 0.00 C ATOM 442 O LEU A 25 7.505 0.301 16.250 1.00 0.00 O ATOM 443 CB LEU A 25 7.461 1.580 13.452 1.00 0.00 C ATOM 444 CG LEU A 25 8.231 2.499 12.481 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.334 3.677 12.102 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.513 3.080 13.082 1.00 0.00 C ATOM 0 H LEU A 25 7.773 -0.600 12.155 1.00 0.00 H new ATOM 0 HA LEU A 25 9.214 0.654 14.343 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.555 1.233 12.954 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.146 2.172 14.311 1.00 0.00 H new ATOM 0 HG LEU A 25 8.506 1.885 11.624 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.867 4.334 11.415 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.430 3.305 11.620 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.064 4.233 13.000 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.004 3.716 12.346 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.266 3.670 13.965 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.183 2.268 13.364 1.00 0.00 H new ATOM 458 N VAL A 26 6.926 -1.479 15.030 1.00 0.00 N ATOM 459 CA VAL A 26 6.288 -2.223 16.137 1.00 0.00 C ATOM 460 C VAL A 26 7.319 -2.877 17.072 1.00 0.00 C ATOM 461 O VAL A 26 7.091 -2.977 18.279 1.00 0.00 O ATOM 462 CB VAL A 26 5.274 -3.252 15.587 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.922 -4.485 14.937 1.00 0.00 C ATOM 464 CG2 VAL A 26 4.247 -3.692 16.642 1.00 0.00 C ATOM 0 H VAL A 26 6.878 -1.968 14.136 1.00 0.00 H new ATOM 0 HA VAL A 26 5.741 -1.503 16.746 1.00 0.00 H new ATOM 0 HB VAL A 26 4.752 -2.713 14.797 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.144 -5.158 14.577 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.545 -4.170 14.100 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.537 -5.003 15.673 1.00 0.00 H new ATOM 0 HG21 VAL A 26 3.560 -4.415 16.202 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.765 -4.150 17.485 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.687 -2.824 16.989 1.00 0.00 H new ATOM 474 N LYS A 27 8.474 -3.293 16.527 1.00 0.00 N ATOM 475 CA LYS A 27 9.578 -3.947 17.257 1.00 0.00 C ATOM 476 C LYS A 27 10.574 -2.967 17.905 1.00 0.00 C ATOM 477 O LYS A 27 11.213 -3.327 18.897 1.00 0.00 O ATOM 478 CB LYS A 27 10.299 -4.934 16.318 1.00 0.00 C ATOM 479 CG LYS A 27 11.119 -4.221 15.230 1.00 0.00 C ATOM 480 CD LYS A 27 11.769 -5.154 14.209 1.00 0.00 C ATOM 481 CE LYS A 27 12.726 -6.211 14.789 1.00 0.00 C ATOM 482 NZ LYS A 27 13.860 -5.615 15.547 1.00 0.00 N ATOM 0 H LYS A 27 8.674 -3.181 15.533 1.00 0.00 H new ATOM 0 HA LYS A 27 9.129 -4.484 18.093 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.959 -5.573 16.905 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.563 -5.584 15.846 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.469 -3.523 14.702 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.899 -3.630 15.710 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.980 -5.667 13.658 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.319 -4.548 13.488 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.167 -6.877 15.446 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.120 -6.821 13.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.470 -6.374 15.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.413 -5.000 14.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.490 -5.054 16.341 1.00 0.00 H new