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 160:sc= -0.118 (180deg=-0.982) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.870 0.851 -2.653 1.00 0.00 N ATOM 32 CA GLY A 3 0.482 -0.282 -3.474 1.00 0.00 C ATOM 33 C GLY A 3 1.121 -1.579 -3.018 1.00 0.00 C ATOM 34 O GLY A 3 1.323 -2.493 -3.817 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.603 -0.388 -3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.761 -0.088 -4.510 1.00 0.00 H new ATOM 38 N PHE A 4 1.437 -1.662 -1.730 1.00 0.00 N ATOM 39 CA PHE A 4 2.054 -2.861 -1.172 1.00 0.00 C ATOM 40 C PHE A 4 0.995 -3.890 -0.794 1.00 0.00 C ATOM 41 O PHE A 4 1.194 -5.094 -0.962 1.00 0.00 O ATOM 42 CB PHE A 4 2.902 -2.514 0.055 1.00 0.00 C ATOM 43 CG PHE A 4 2.292 -1.471 0.947 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.288 -1.804 1.841 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.724 -0.155 0.890 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.727 -0.845 2.664 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.167 0.807 1.710 1.00 0.00 C ATOM 48 CZ PHE A 4 1.167 0.463 2.598 1.00 0.00 C ATOM 0 H PHE A 4 1.277 -0.915 -1.054 1.00 0.00 H new ATOM 0 HA PHE A 4 2.701 -3.289 -1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.069 -3.421 0.636 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.879 -2.165 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.939 -2.825 1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.505 0.121 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.054 -1.118 3.358 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.514 1.828 1.657 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.730 1.214 3.239 1.00 0.00 H new ATOM 58 N MET A 5 -0.131 -3.408 -0.283 1.00 0.00 N ATOM 59 CA MET A 5 -1.226 -4.284 0.120 1.00 0.00 C ATOM 60 C MET A 5 -1.861 -4.954 -1.096 1.00 0.00 C ATOM 61 O MET A 5 -2.356 -6.091 -0.952 1.00 0.00 O ATOM 62 CB MET A 5 -2.286 -3.493 0.888 1.00 0.00 C ATOM 63 CG MET A 5 -1.726 -2.702 2.059 1.00 0.00 C ATOM 64 SD MET A 5 -2.952 -2.406 3.346 1.00 0.00 S ATOM 65 CE MET A 5 -2.652 -0.677 3.709 1.00 0.00 C ATOM 66 OXT MET A 5 -1.858 -4.335 -2.180 1.00 0.00 O ATOM 0 H MET A 5 -0.311 -2.415 -0.137 1.00 0.00 H new ATOM 0 HA MET A 5 -0.817 -5.058 0.770 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.783 -2.807 0.202 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.046 -4.182 1.256 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.880 -3.241 2.485 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.346 -1.746 1.698 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.526 -0.252 4.203 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.786 -0.588 4.365 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.461 -0.138 2.781 1.00 0.00 H new