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 171:sc= 0 (180deg=-0.0936) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.872 0.846 -2.683 1.00 0.00 N ATOM 32 CA GLY A 3 0.466 -0.338 -3.418 1.00 0.00 C ATOM 33 C GLY A 3 1.222 -1.579 -2.989 1.00 0.00 C ATOM 34 O GLY A 3 1.556 -2.428 -3.816 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.602 -0.501 -3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.624 -0.171 -4.484 1.00 0.00 H new ATOM 38 N PHE A 4 1.489 -1.688 -1.692 1.00 0.00 N ATOM 39 CA PHE A 4 2.206 -2.838 -1.155 1.00 0.00 C ATOM 40 C PHE A 4 1.233 -3.935 -0.742 1.00 0.00 C ATOM 41 O PHE A 4 1.494 -5.122 -0.942 1.00 0.00 O ATOM 42 CB PHE A 4 3.059 -2.424 0.046 1.00 0.00 C ATOM 43 CG PHE A 4 2.346 -1.522 1.014 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.421 -2.036 1.909 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.602 -0.161 1.028 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.766 -1.210 2.801 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.949 0.671 1.917 1.00 0.00 C ATOM 48 CZ PHE A 4 1.029 0.146 2.804 1.00 0.00 C ATOM 0 H PHE A 4 1.220 -0.995 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 4 2.859 -3.224 -1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.387 -3.320 0.573 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.956 -1.919 -0.314 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.210 -3.095 1.909 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.320 0.255 0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.049 -1.624 3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.158 1.731 1.919 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.516 0.795 3.499 1.00 0.00 H new ATOM 58 N MET A 5 0.109 -3.528 -0.165 1.00 0.00 N ATOM 59 CA MET A 5 -0.910 -4.471 0.280 1.00 0.00 C ATOM 60 C MET A 5 -1.798 -4.900 -0.883 1.00 0.00 C ATOM 61 O MET A 5 -1.771 -4.220 -1.930 1.00 0.00 O ATOM 62 CB MET A 5 -1.763 -3.849 1.386 1.00 0.00 C ATOM 63 CG MET A 5 -2.389 -2.519 0.996 1.00 0.00 C ATOM 64 SD MET A 5 -3.638 -1.968 2.174 1.00 0.00 S ATOM 65 CE MET A 5 -2.944 -0.403 2.697 1.00 0.00 C ATOM 66 OXT MET A 5 -2.514 -5.914 -0.738 1.00 0.00 O ATOM 0 H MET A 5 -0.120 -2.549 0.006 1.00 0.00 H new ATOM 0 HA MET A 5 -0.406 -5.353 0.674 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.554 -4.547 1.659 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.145 -3.704 2.272 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.608 -1.763 0.920 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.841 -2.610 0.009 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.674 0.134 3.303 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.045 -0.583 3.286 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.690 0.194 1.821 1.00 0.00 H new