USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=0 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -3.037 -0.948 -2.127 1.00 1.00 N ATOM 30 CA GLY A 3 -2.987 0.540 -2.166 1.00 1.00 C ATOM 31 C GLY A 3 -1.724 1.031 -1.455 1.00 1.00 C ATOM 32 O GLY A 3 -1.304 2.158 -1.624 1.00 1.00 O ATOM 0 HA2 GLY A 3 -2.993 0.887 -3.199 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.872 0.956 -1.685 1.00 1.00 H new ATOM 36 N PHE A 4 -1.116 0.193 -0.662 1.00 1.00 N ATOM 37 CA PHE A 4 0.118 0.611 0.057 1.00 1.00 C ATOM 38 C PHE A 4 1.323 -0.188 -0.445 1.00 1.00 C ATOM 39 O PHE A 4 2.397 0.344 -0.637 1.00 1.00 O ATOM 40 CB PHE A 4 -0.156 0.302 1.531 1.00 1.00 C ATOM 41 CG PHE A 4 -0.646 -1.120 1.663 1.00 1.00 C ATOM 42 CD1 PHE A 4 0.272 -2.164 1.823 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.019 -1.393 1.625 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.183 -3.483 1.944 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.473 -2.711 1.745 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.554 -3.756 1.904 1.00 1.00 C ATOM 0 H PHE A 4 -1.421 -0.763 -0.481 1.00 1.00 H new ATOM 0 HA PHE A 4 0.350 1.664 -0.102 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.752 0.441 2.118 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.900 0.993 1.926 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.331 -1.953 1.853 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.727 -0.587 1.503 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.525 -4.289 2.068 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.532 -2.923 1.715 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.904 -4.773 1.996 1.00 1.00 H new ATOM 56 N MET A 5 1.152 -1.465 -0.660 1.00 1.00 N ATOM 57 CA MET A 5 2.286 -2.296 -1.147 1.00 1.00 C ATOM 58 C MET A 5 2.667 -1.890 -2.573 1.00 1.00 C ATOM 59 O MET A 5 1.774 -1.541 -3.328 1.00 1.00 O ATOM 60 CB MET A 5 1.764 -3.734 -1.119 1.00 1.00 C ATOM 61 CG MET A 5 0.432 -3.809 -1.867 1.00 1.00 C ATOM 62 SD MET A 5 0.635 -4.809 -3.362 1.00 1.00 S ATOM 63 CE MET A 5 -0.621 -6.052 -2.975 1.00 1.00 C ATOM 64 OXT MET A 5 3.846 -1.933 -2.885 1.00 1.00 O ATOM 0 H MET A 5 0.275 -1.967 -0.519 1.00 1.00 H new ATOM 0 HA MET A 5 3.179 -2.175 -0.534 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.490 -4.404 -1.579 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.633 -4.065 -0.089 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.333 -4.246 -1.226 1.00 1.00 H new ATOM 0 HG3 MET A 5 0.094 -2.807 -2.130 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.668 -6.785 -3.780 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.362 -6.553 -2.042 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.592 -5.568 -2.869 1.00 1.00 H new