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 -2.997 -0.971 -2.142 1.00 1.00 N ATOM 30 CA GLY A 3 -3.028 0.518 -2.101 1.00 1.00 C ATOM 31 C GLY A 3 -1.713 1.041 -1.518 1.00 1.00 C ATOM 32 O GLY A 3 -1.272 2.128 -1.834 1.00 1.00 O ATOM 0 HA2 GLY A 3 -3.177 0.917 -3.104 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.868 0.858 -1.495 1.00 1.00 H new ATOM 36 N PHE A 4 -1.083 0.275 -0.671 1.00 1.00 N ATOM 37 CA PHE A 4 0.201 0.726 -0.069 1.00 1.00 C ATOM 38 C PHE A 4 1.258 -0.375 -0.186 1.00 1.00 C ATOM 39 O PHE A 4 2.398 -0.122 -0.518 1.00 1.00 O ATOM 40 CB PHE A 4 -0.123 1.006 1.399 1.00 1.00 C ATOM 41 CG PHE A 4 -0.946 -0.131 1.956 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.329 -0.164 1.742 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.326 -1.153 2.685 1.00 1.00 C ATOM 44 CE1 PHE A 4 -3.092 -1.218 2.256 1.00 1.00 C ATOM 45 CE2 PHE A 4 -1.090 -2.208 3.199 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.473 -2.240 2.983 1.00 1.00 C ATOM 0 H PHE A 4 -1.403 -0.645 -0.370 1.00 1.00 H new ATOM 0 HA PHE A 4 0.604 1.606 -0.571 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.798 1.118 1.971 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.670 1.944 1.490 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.807 0.625 1.180 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.741 -1.128 2.851 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.159 -1.242 2.091 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.613 -2.997 3.762 1.00 1.00 H new ATOM 0 HZ PHE A 4 -3.062 -3.054 3.378 1.00 1.00 H new ATOM 56 N MET A 5 0.887 -1.597 0.085 1.00 1.00 N ATOM 57 CA MET A 5 1.872 -2.713 -0.011 1.00 1.00 C ATOM 58 C MET A 5 2.658 -2.613 -1.321 1.00 1.00 C ATOM 59 O MET A 5 2.062 -2.246 -2.320 1.00 1.00 O ATOM 60 CB MET A 5 1.029 -3.988 0.013 1.00 1.00 C ATOM 61 CG MET A 5 0.757 -4.395 1.462 1.00 1.00 C ATOM 62 SD MET A 5 1.704 -5.886 1.858 1.00 1.00 S ATOM 63 CE MET A 5 0.323 -7.053 1.805 1.00 1.00 C ATOM 64 OXT MET A 5 3.842 -2.906 -1.302 1.00 1.00 O ATOM 0 H MET A 5 -0.054 -1.871 0.368 1.00 1.00 H new ATOM 0 HA MET A 5 2.601 -2.692 0.799 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.088 -3.824 -0.512 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.550 -4.791 -0.509 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.035 -3.585 2.137 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.308 -4.579 1.606 1.00 1.00 H new ATOM 0 HE1 MET A 5 0.686 -8.057 2.025 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.424 -6.767 2.546 1.00 1.00 H new ATOM 0 HE3 MET A 5 -0.127 -7.039 0.812 1.00 1.00 H new