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 147:sc=-0.00801 (180deg=-1.31) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 1.030 0.699 -3.051 1.00 0.00 N ATOM 32 CA GLY A 3 1.595 -0.569 -3.477 1.00 0.00 C ATOM 33 C GLY A 3 2.267 -1.309 -2.342 1.00 0.00 C ATOM 34 O GLY A 3 3.425 -1.714 -2.447 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.806 -1.193 -3.897 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.320 -0.392 -4.272 1.00 0.00 H new ATOM 38 N PHE A 4 1.529 -1.488 -1.255 1.00 0.00 N ATOM 39 CA PHE A 4 2.037 -2.187 -0.084 1.00 0.00 C ATOM 40 C PHE A 4 1.342 -3.530 0.070 1.00 0.00 C ATOM 41 O PHE A 4 1.960 -4.532 0.428 1.00 0.00 O ATOM 42 CB PHE A 4 1.817 -1.345 1.171 1.00 0.00 C ATOM 43 CG PHE A 4 0.371 -1.049 1.461 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.324 -0.115 0.710 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.289 -1.703 2.489 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.653 0.159 0.976 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.618 -1.433 2.760 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.300 -0.501 2.003 1.00 0.00 C ATOM 0 H PHE A 4 0.569 -1.156 -1.161 1.00 0.00 H new ATOM 0 HA PHE A 4 3.106 -2.354 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.250 -1.865 2.026 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.356 -0.404 1.064 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.178 0.405 -0.092 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.240 -2.432 3.085 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.184 0.888 0.382 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.122 -1.951 3.563 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.338 -0.288 2.213 1.00 0.00 H new ATOM 58 N MET A 5 0.048 -3.532 -0.209 1.00 0.00 N ATOM 59 CA MET A 5 -0.760 -4.742 -0.110 1.00 0.00 C ATOM 60 C MET A 5 -0.359 -5.753 -1.179 1.00 0.00 C ATOM 61 O MET A 5 0.806 -5.708 -1.628 1.00 0.00 O ATOM 62 CB MET A 5 -2.245 -4.401 -0.245 1.00 0.00 C ATOM 63 CG MET A 5 -2.692 -3.262 0.656 1.00 0.00 C ATOM 64 SD MET A 5 -4.467 -2.958 0.563 1.00 0.00 S ATOM 65 CE MET A 5 -4.509 -1.519 -0.501 1.00 0.00 C ATOM 66 OXT MET A 5 -1.213 -6.580 -1.560 1.00 0.00 O ATOM 0 H MET A 5 -0.470 -2.705 -0.508 1.00 0.00 H new ATOM 0 HA MET A 5 -0.584 -5.187 0.869 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.456 -4.137 -1.281 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.835 -5.288 -0.015 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.420 -3.491 1.686 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.157 -2.354 0.379 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.411 -1.545 -1.112 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.510 -0.616 0.109 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.632 -1.519 -1.148 1.00 0.00 H new