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 0.887 0.849 -2.645 1.00 0.00 N ATOM 32 CA GLY A 3 0.485 -0.288 -3.453 1.00 0.00 C ATOM 33 C GLY A 3 1.119 -1.588 -2.995 1.00 0.00 C ATOM 34 O GLY A 3 1.290 -2.513 -3.789 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.600 -0.387 -3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.756 -0.103 -4.492 1.00 0.00 H new ATOM 38 N PHE A 4 1.465 -1.663 -1.713 1.00 0.00 N ATOM 39 CA PHE A 4 2.078 -2.866 -1.161 1.00 0.00 C ATOM 40 C PHE A 4 1.015 -3.888 -0.774 1.00 0.00 C ATOM 41 O PHE A 4 1.204 -5.093 -0.945 1.00 0.00 O ATOM 42 CB PHE A 4 2.945 -2.528 0.054 1.00 0.00 C ATOM 43 CG PHE A 4 2.375 -1.455 0.939 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.407 -1.756 1.884 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.815 -0.145 0.830 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.887 -0.771 2.701 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.300 0.843 1.645 1.00 0.00 C ATOM 48 CZ PHE A 4 1.334 0.530 2.582 1.00 0.00 C ATOM 0 H PHE A 4 1.332 -0.908 -1.040 1.00 0.00 H new ATOM 0 HA PHE A 4 2.714 -3.299 -1.933 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.090 -3.432 0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.929 -2.213 -0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.055 -2.772 1.983 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.569 0.106 0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.132 -1.018 3.432 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.652 1.860 1.550 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.929 1.302 3.220 1.00 0.00 H new ATOM 58 N MET A 5 -0.104 -3.397 -0.254 1.00 0.00 N ATOM 59 CA MET A 5 -1.203 -4.265 0.156 1.00 0.00 C ATOM 60 C MET A 5 -1.853 -4.929 -1.053 1.00 0.00 C ATOM 61 O MET A 5 -3.024 -5.347 -0.939 1.00 0.00 O ATOM 62 CB MET A 5 -2.250 -3.465 0.933 1.00 0.00 C ATOM 63 CG MET A 5 -1.686 -2.733 2.141 1.00 0.00 C ATOM 64 SD MET A 5 -2.968 -2.208 3.296 1.00 0.00 S ATOM 65 CE MET A 5 -3.599 -0.751 2.466 1.00 0.00 C ATOM 66 OXT MET A 5 -1.185 -5.026 -2.104 1.00 0.00 O ATOM 0 H MET A 5 -0.275 -2.402 -0.106 1.00 0.00 H new ATOM 0 HA MET A 5 -0.795 -5.043 0.801 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.712 -2.740 0.263 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.039 -4.141 1.264 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.981 -3.383 2.658 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.127 -1.860 1.804 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.401 -0.313 3.060 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.796 -0.024 2.347 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.985 -1.029 1.485 1.00 0.00 H new