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 2.423 -0.349 4.700 1.00 0.00 N ATOM 335 CA PHE A 18 2.103 -0.334 6.134 1.00 0.00 C ATOM 336 C PHE A 18 2.780 -1.496 6.877 1.00 0.00 C ATOM 337 O PHE A 18 3.405 -1.282 7.915 1.00 0.00 O ATOM 338 CB PHE A 18 0.579 -0.359 6.323 1.00 0.00 C ATOM 339 CG PHE A 18 0.132 -0.373 7.774 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.038 0.836 8.475 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.109 -1.598 8.431 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.460 0.823 9.817 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.521 -1.611 9.777 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.708 -0.400 10.466 1.00 0.00 C ATOM 0 HA PHE A 18 2.495 0.586 6.568 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.149 0.513 5.830 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.176 -1.239 5.822 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.156 1.777 7.981 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.023 -2.529 7.900 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.594 1.753 10.349 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.693 -2.551 10.280 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.042 -0.409 11.493 1.00 0.00 H new ATOM 354 N ILE A 19 2.722 -2.713 6.321 1.00 0.00 N ATOM 355 CA ILE A 19 3.401 -3.902 6.864 1.00 0.00 C ATOM 356 C ILE A 19 4.919 -3.677 6.948 1.00 0.00 C ATOM 357 O ILE A 19 5.524 -3.997 7.970 1.00 0.00 O ATOM 358 CB ILE A 19 3.049 -5.175 6.053 1.00 0.00 C ATOM 359 CG1 ILE A 19 1.522 -5.438 6.064 1.00 0.00 C ATOM 360 CG2 ILE A 19 3.793 -6.401 6.620 1.00 0.00 C ATOM 361 CD1 ILE A 19 1.063 -6.475 5.031 1.00 0.00 C ATOM 0 H ILE A 19 2.195 -2.905 5.469 1.00 0.00 H new ATOM 0 HA ILE A 19 3.038 -4.062 7.879 1.00 0.00 H new ATOM 0 HB ILE A 19 3.365 -5.011 5.023 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.228 -5.775 7.058 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.000 -4.499 5.879 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.533 -7.285 6.038 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.868 -6.232 6.564 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.504 -6.553 7.660 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.017 -6.604 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.324 -6.132 4.030 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.556 -7.427 5.228 1.00 0.00 H new ATOM 373 N MET A 20 5.546 -3.095 5.917 1.00 0.00 N ATOM 374 CA MET A 20 6.989 -2.798 5.924 1.00 0.00 C ATOM 375 C MET A 20 7.379 -1.721 6.956 1.00 0.00 C ATOM 376 O MET A 20 8.401 -1.864 7.629 1.00 0.00 O ATOM 377 CB MET A 20 7.492 -2.430 4.515 1.00 0.00 C ATOM 378 CG MET A 20 7.157 -3.526 3.489 1.00 0.00 C ATOM 379 SD MET A 20 8.314 -3.740 2.104 1.00 0.00 S ATOM 380 CE MET A 20 8.213 -2.124 1.288 1.00 0.00 C ATOM 0 H MET A 20 5.072 -2.817 5.058 1.00 0.00 H new ATOM 0 HA MET A 20 7.488 -3.716 6.236 1.00 0.00 H new ATOM 0 HB2 MET A 20 7.042 -1.488 4.202 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.570 -2.274 4.542 1.00 0.00 H new ATOM 0 HG2 MET A 20 7.084 -4.476 4.019 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.170 -3.314 3.077 1.00 0.00 H new ATOM 0 HE1 MET A 20 8.873 -2.113 0.420 1.00 0.00 H new ATOM 0 HE2 MET A 20 7.187 -1.942 0.967 1.00 0.00 H new ATOM 0 HE3 MET A 20 8.518 -1.344 1.986 1.00 0.00 H new ATOM 390 N ILE A 21 6.565 -0.670 7.124 1.00 0.00 N ATOM 391 CA ILE A 21 6.776 0.401 8.117 1.00 0.00 C ATOM 392 C ILE A 21 6.624 -0.140 9.549 1.00 0.00 C ATOM 393 O ILE A 21 7.548 -0.035 10.359 1.00 0.00 O ATOM 394 CB ILE A 21 5.798 1.574 7.848 1.00 0.00 C ATOM 395 CG1 ILE A 21 6.106 2.273 6.502 1.00 0.00 C ATOM 396 CG2 ILE A 21 5.854 2.614 8.984 1.00 0.00 C ATOM 397 CD1 ILE A 21 4.908 3.058 5.945 1.00 0.00 C ATOM 0 H ILE A 21 5.723 -0.535 6.564 1.00 0.00 H new ATOM 0 HA ILE A 21 7.795 0.776 8.018 1.00 0.00 H new ATOM 0 HB ILE A 21 4.797 1.146 7.801 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.948 2.952 6.636 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.414 1.524 5.772 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.158 3.425 8.769 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.578 2.139 9.926 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.865 3.014 9.062 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.187 3.525 5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.072 2.378 5.781 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.614 3.828 6.658 1.00 0.00 H new ATOM 409 N VAL A 22 5.490 -0.778 9.863 1.00 0.00 N ATOM 410 CA VAL A 22 5.220 -1.357 11.192 1.00 0.00 C ATOM 411 C VAL A 22 6.177 -2.502 11.500 1.00 0.00 C ATOM 412 O VAL A 22 6.618 -2.626 12.637 1.00 0.00 O ATOM 413 CB VAL A 22 3.757 -1.817 11.323 1.00 0.00 C ATOM 414 CG1 VAL A 22 3.443 -2.440 12.691 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.820 -0.609 11.174 1.00 0.00 C ATOM 0 H VAL A 22 4.726 -0.910 9.200 1.00 0.00 H new ATOM 0 HA VAL A 22 5.387 -0.570 11.927 1.00 0.00 H new ATOM 0 HB VAL A 22 3.607 -2.564 10.544 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.397 -2.744 12.721 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.079 -3.311 12.849 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.631 -1.707 13.476 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.785 -0.938 11.267 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.040 0.121 11.953 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.969 -0.152 10.196 1.00 0.00 H new ATOM 425 N GLY A 23 6.596 -3.278 10.497 1.00 0.00 N ATOM 426 CA GLY A 23 7.572 -4.358 10.655 1.00 0.00 C ATOM 427 C GLY A 23 8.915 -3.913 11.264 1.00 0.00 C ATOM 428 O GLY A 23 9.613 -4.729 11.869 1.00 0.00 O ATOM 0 H GLY A 23 6.262 -3.172 9.539 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.139 -5.134 11.286 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.760 -4.808 9.680 1.00 0.00 H new ATOM 432 N GLY A 24 9.264 -2.623 11.141 1.00 0.00 N ATOM 433 CA GLY A 24 10.448 -1.999 11.744 1.00 0.00 C ATOM 434 C GLY A 24 10.144 -1.113 12.964 1.00 0.00 C ATOM 435 O GLY A 24 11.025 -0.928 13.805 1.00 0.00 O ATOM 0 H GLY A 24 8.707 -1.963 10.598 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.145 -2.782 12.043 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.951 -1.396 10.988 1.00 0.00 H new ATOM 439 N LEU A 25 8.921 -0.581 13.097 1.00 0.00 N ATOM 440 CA LEU A 25 8.504 0.269 14.224 1.00 0.00 C ATOM 441 C LEU A 25 7.871 -0.494 15.405 1.00 0.00 C ATOM 442 O LEU A 25 7.909 0.001 16.529 1.00 0.00 O ATOM 443 CB LEU A 25 7.545 1.370 13.730 1.00 0.00 C ATOM 444 CG LEU A 25 8.174 2.424 12.798 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.110 3.456 12.420 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.335 3.180 13.452 1.00 0.00 C ATOM 0 H LEU A 25 8.180 -0.731 12.413 1.00 0.00 H new ATOM 0 HA LEU A 25 9.422 0.707 14.616 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.714 0.897 13.207 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.127 1.880 14.598 1.00 0.00 H new ATOM 0 HG LEU A 25 8.557 1.888 11.930 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.548 4.205 11.760 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.286 2.959 11.908 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.736 3.941 13.322 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.737 3.908 12.748 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.977 3.696 14.343 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.117 2.474 13.731 1.00 0.00 H new ATOM 458 N VAL A 26 7.334 -1.703 15.199 1.00 0.00 N ATOM 459 CA VAL A 26 6.700 -2.530 16.250 1.00 0.00 C ATOM 460 C VAL A 26 7.676 -2.912 17.377 1.00 0.00 C ATOM 461 O VAL A 26 7.279 -3.041 18.537 1.00 0.00 O ATOM 462 CB VAL A 26 6.031 -3.773 15.619 1.00 0.00 C ATOM 463 CG1 VAL A 26 7.031 -4.837 15.142 1.00 0.00 C ATOM 464 CG2 VAL A 26 4.997 -4.418 16.546 1.00 0.00 C ATOM 0 H VAL A 26 7.325 -2.148 14.281 1.00 0.00 H new ATOM 0 HA VAL A 26 5.927 -1.925 16.724 1.00 0.00 H new ATOM 0 HB VAL A 26 5.519 -3.385 14.738 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.489 -5.679 14.711 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.690 -4.405 14.388 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.625 -5.183 15.988 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.558 -5.286 16.054 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.482 -4.732 17.470 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.213 -3.696 16.775 1.00 0.00 H new ATOM 474 N LYS A 27 8.970 -3.050 17.044 1.00 0.00 N ATOM 475 CA LYS A 27 10.083 -3.370 17.958 1.00 0.00 C ATOM 476 C LYS A 27 10.774 -2.143 18.582 1.00 0.00 C ATOM 477 O LYS A 27 11.549 -2.301 19.529 1.00 0.00 O ATOM 478 CB LYS A 27 11.085 -4.275 17.212 1.00 0.00 C ATOM 479 CG LYS A 27 11.822 -3.596 16.036 1.00 0.00 C ATOM 480 CD LYS A 27 13.255 -3.128 16.345 1.00 0.00 C ATOM 481 CE LYS A 27 14.199 -4.324 16.543 1.00 0.00 C ATOM 482 NZ LYS A 27 15.628 -3.909 16.546 1.00 0.00 N ATOM 0 H LYS A 27 9.286 -2.936 16.081 1.00 0.00 H new ATOM 0 HA LYS A 27 9.661 -3.894 18.815 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.825 -4.638 17.925 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.553 -5.147 16.833 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.857 -4.293 15.199 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.238 -2.735 15.710 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.620 -2.504 15.529 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.253 -2.510 17.243 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.963 -4.820 17.484 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.034 -5.052 15.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.232 -4.745 16.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.860 -3.458 15.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.792 -3.234 17.320 1.00 0.00 H new