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 154:sc= -0.113 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 1.033 0.835 -2.584 1.00 0.00 N ATOM 32 CA GLY A 3 0.785 -0.210 -3.562 1.00 0.00 C ATOM 33 C GLY A 3 1.107 -1.599 -3.043 1.00 0.00 C ATOM 34 O GLY A 3 0.825 -2.594 -3.710 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.262 -0.175 -3.865 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.381 -0.014 -4.453 1.00 0.00 H new ATOM 38 N PHE A 4 1.695 -1.673 -1.855 1.00 0.00 N ATOM 39 CA PHE A 4 2.046 -2.959 -1.261 1.00 0.00 C ATOM 40 C PHE A 4 0.795 -3.718 -0.845 1.00 0.00 C ATOM 41 O PHE A 4 0.738 -4.945 -0.937 1.00 0.00 O ATOM 42 CB PHE A 4 2.958 -2.767 -0.048 1.00 0.00 C ATOM 43 CG PHE A 4 2.602 -1.585 0.809 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.598 -1.680 1.759 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.273 -0.382 0.665 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.270 -0.596 2.551 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.950 0.706 1.454 1.00 0.00 C ATOM 48 CZ PHE A 4 1.947 0.599 2.397 1.00 0.00 C ATOM 0 H PHE A 4 1.938 -0.862 -1.286 1.00 0.00 H new ATOM 0 HA PHE A 4 2.579 -3.539 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.925 -3.668 0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.985 -2.654 -0.394 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.066 -2.612 1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.057 -0.293 -0.072 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.486 -0.683 3.289 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.481 1.638 1.333 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.692 1.448 3.014 1.00 0.00 H new ATOM 58 N MET A 5 -0.206 -2.980 -0.387 1.00 0.00 N ATOM 59 CA MET A 5 -1.463 -3.579 0.046 1.00 0.00 C ATOM 60 C MET A 5 -2.265 -4.083 -1.149 1.00 0.00 C ATOM 61 O MET A 5 -1.683 -4.189 -2.249 1.00 0.00 O ATOM 62 CB MET A 5 -2.291 -2.567 0.842 1.00 0.00 C ATOM 63 CG MET A 5 -1.514 -1.893 1.961 1.00 0.00 C ATOM 64 SD MET A 5 -2.586 -1.260 3.265 1.00 0.00 S ATOM 65 CE MET A 5 -1.983 0.421 3.412 1.00 0.00 C ATOM 66 OXT MET A 5 -3.468 -4.371 -0.974 1.00 0.00 O ATOM 0 H MET A 5 -0.173 -1.964 -0.305 1.00 0.00 H new ATOM 0 HA MET A 5 -1.228 -4.428 0.688 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.669 -1.804 0.162 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.158 -3.073 1.266 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.809 -2.605 2.389 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.927 -1.073 1.548 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.777 1.060 3.797 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.134 0.445 4.096 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.670 0.782 2.432 1.00 0.00 H new