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 164:sc= -0.0034 (180deg=-0.43) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.878 0.892 -2.676 1.00 0.00 N ATOM 32 CA GLY A 3 0.454 -0.271 -3.434 1.00 0.00 C ATOM 33 C GLY A 3 1.155 -1.542 -2.994 1.00 0.00 C ATOM 34 O GLY A 3 1.458 -2.406 -3.817 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.623 -0.398 -3.325 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.649 -0.101 -4.493 1.00 0.00 H new ATOM 38 N PHE A 4 1.413 -1.657 -1.695 1.00 0.00 N ATOM 39 CA PHE A 4 2.081 -2.837 -1.154 1.00 0.00 C ATOM 40 C PHE A 4 1.070 -3.921 -0.800 1.00 0.00 C ATOM 41 O PHE A 4 1.320 -5.108 -1.005 1.00 0.00 O ATOM 42 CB PHE A 4 2.907 -2.470 0.081 1.00 0.00 C ATOM 43 CG PHE A 4 2.213 -1.530 1.025 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.301 -2.007 1.953 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.477 -0.170 0.988 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.665 -1.144 2.826 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.844 0.697 1.858 1.00 0.00 C ATOM 48 CZ PHE A 4 0.937 0.209 2.778 1.00 0.00 C ATOM 0 H PHE A 4 1.171 -0.951 -1.000 1.00 0.00 H new ATOM 0 HA PHE A 4 2.749 -3.224 -1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.164 -3.383 0.618 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.844 -2.017 -0.243 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.085 -3.064 1.995 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.186 0.217 0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.044 -1.528 3.545 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.058 1.755 1.819 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.441 0.885 3.459 1.00 0.00 H new ATOM 58 N MET A 5 -0.072 -3.503 -0.267 1.00 0.00 N ATOM 59 CA MET A 5 -1.124 -4.439 0.117 1.00 0.00 C ATOM 60 C MET A 5 -1.736 -5.102 -1.113 1.00 0.00 C ATOM 61 O MET A 5 -2.673 -4.515 -1.696 1.00 0.00 O ATOM 62 CB MET A 5 -2.213 -3.720 0.915 1.00 0.00 C ATOM 63 CG MET A 5 -1.672 -2.818 2.011 1.00 0.00 C ATOM 64 SD MET A 5 -2.896 -2.466 3.289 1.00 0.00 S ATOM 65 CE MET A 5 -2.826 -0.677 3.341 1.00 0.00 C ATOM 66 OXT MET A 5 -1.275 -6.202 -1.483 1.00 0.00 O ATOM 0 H MET A 5 -0.294 -2.523 -0.091 1.00 0.00 H new ATOM 0 HA MET A 5 -0.676 -5.211 0.742 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.818 -3.124 0.232 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.874 -4.463 1.361 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.801 -3.289 2.467 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.333 -1.881 1.570 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.704 -0.293 3.861 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.926 -0.363 3.869 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.806 -0.284 2.325 1.00 0.00 H new