USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 21 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 5 MET CE :methyl 160:sc= -0.0634 (180deg=-0.682) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 1.139 0.746 -2.527 1.00 0.00 N ATOM 32 CA GLY A 3 1.006 -0.299 -3.524 1.00 0.00 C ATOM 33 C GLY A 3 1.193 -1.692 -2.950 1.00 0.00 C ATOM 34 O GLY A 3 0.894 -2.685 -3.612 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.021 -0.231 -3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.739 -0.136 -4.314 1.00 0.00 H new ATOM 38 N PHE A 4 1.688 -1.770 -1.718 1.00 0.00 N ATOM 39 CA PHE A 4 1.908 -3.057 -1.068 1.00 0.00 C ATOM 40 C PHE A 4 0.583 -3.699 -0.674 1.00 0.00 C ATOM 41 O PHE A 4 0.455 -4.922 -0.657 1.00 0.00 O ATOM 42 CB PHE A 4 2.803 -2.907 0.167 1.00 0.00 C ATOM 43 CG PHE A 4 2.757 -1.553 0.820 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.815 -1.268 1.796 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.661 -0.566 0.459 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.776 -0.025 2.398 1.00 0.00 C ATOM 47 CE2 PHE A 4 3.626 0.678 1.058 1.00 0.00 C ATOM 48 CZ PHE A 4 2.683 0.949 2.029 1.00 0.00 C ATOM 0 H PHE A 4 1.943 -0.961 -1.152 1.00 0.00 H new ATOM 0 HA PHE A 4 2.413 -3.705 -1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.513 -3.659 0.901 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.832 -3.121 -0.120 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.104 -2.026 2.089 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.401 -0.772 -0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.037 0.185 3.157 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.336 1.438 0.767 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.655 1.921 2.499 1.00 0.00 H new ATOM 58 N MET A 5 -0.397 -2.862 -0.359 1.00 0.00 N ATOM 59 CA MET A 5 -1.715 -3.345 0.037 1.00 0.00 C ATOM 60 C MET A 5 -2.426 -4.008 -1.139 1.00 0.00 C ATOM 61 O MET A 5 -3.057 -5.065 -0.928 1.00 0.00 O ATOM 62 CB MET A 5 -2.566 -2.193 0.575 1.00 0.00 C ATOM 63 CG MET A 5 -1.801 -1.240 1.479 1.00 0.00 C ATOM 64 SD MET A 5 -2.672 -0.882 3.016 1.00 0.00 S ATOM 65 CE MET A 5 -1.491 0.192 3.827 1.00 0.00 C ATOM 66 OXT MET A 5 -2.346 -3.463 -2.260 1.00 0.00 O ATOM 0 H MET A 5 -0.305 -1.846 -0.370 1.00 0.00 H new ATOM 0 HA MET A 5 -1.580 -4.086 0.825 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.976 -1.633 -0.265 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.411 -2.604 1.127 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.827 -1.670 1.711 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.619 -0.308 0.945 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.998 0.775 4.596 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.707 -0.410 4.286 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.049 0.866 3.093 1.00 0.00 H new