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 31 N GLY A 3 0.581 0.872 -2.527 1.00 0.00 N ATOM 32 CA GLY A 3 0.116 -0.325 -3.204 1.00 0.00 C ATOM 33 C GLY A 3 0.962 -1.539 -2.880 1.00 0.00 C ATOM 34 O GLY A 3 1.279 -2.337 -3.762 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.918 -0.520 -2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.125 -0.156 -4.281 1.00 0.00 H new ATOM 38 N PHE A 4 1.326 -1.681 -1.610 1.00 0.00 N ATOM 39 CA PHE A 4 2.138 -2.809 -1.170 1.00 0.00 C ATOM 40 C PHE A 4 1.256 -3.970 -0.725 1.00 0.00 C ATOM 41 O PHE A 4 1.554 -5.132 -1.003 1.00 0.00 O ATOM 42 CB PHE A 4 3.062 -2.390 -0.026 1.00 0.00 C ATOM 43 CG PHE A 4 2.382 -1.567 1.031 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.671 -2.177 2.052 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.456 -0.184 1.003 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.046 -1.422 3.026 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.833 0.576 1.974 1.00 0.00 C ATOM 48 CZ PHE A 4 1.127 -0.043 2.987 1.00 0.00 C ATOM 0 H PHE A 4 1.072 -1.029 -0.868 1.00 0.00 H new ATOM 0 HA PHE A 4 2.745 -3.136 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.481 -3.284 0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.897 -1.821 -0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.605 -3.254 2.087 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.007 0.305 0.213 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.495 -1.909 3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.898 1.654 1.941 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.639 0.549 3.747 1.00 0.00 H new ATOM 58 N MET A 5 0.171 -3.645 -0.033 1.00 0.00 N ATOM 59 CA MET A 5 -0.757 -4.660 0.451 1.00 0.00 C ATOM 60 C MET A 5 -1.785 -5.019 -0.618 1.00 0.00 C ATOM 61 O MET A 5 -1.910 -4.252 -1.596 1.00 0.00 O ATOM 62 CB MET A 5 -1.468 -4.183 1.725 1.00 0.00 C ATOM 63 CG MET A 5 -1.851 -2.708 1.720 1.00 0.00 C ATOM 64 SD MET A 5 -2.872 -2.246 0.307 1.00 0.00 S ATOM 65 CE MET A 5 -3.046 -0.485 0.577 1.00 0.00 C ATOM 66 OXT MET A 5 -2.454 -6.063 -0.469 1.00 0.00 O ATOM 0 H MET A 5 -0.088 -2.688 0.206 1.00 0.00 H new ATOM 0 HA MET A 5 -0.178 -5.553 0.685 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.369 -4.779 1.868 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.821 -4.374 2.581 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.388 -2.475 2.640 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.944 -2.103 1.718 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.655 -0.053 -0.218 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.528 -0.310 1.539 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.061 -0.017 0.575 1.00 0.00 H new