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 168:sc= -2.67 (180deg=-3.63!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.740 0.530 -3.342 1.00 0.00 N ATOM 32 CA GLY A 3 1.239 -0.764 -3.774 1.00 0.00 C ATOM 33 C GLY A 3 2.051 -1.455 -2.700 1.00 0.00 C ATOM 34 O GLY A 3 3.181 -1.883 -2.938 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.399 -1.399 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.854 -0.635 -4.665 1.00 0.00 H new ATOM 38 N PHE A 4 1.467 -1.563 -1.515 1.00 0.00 N ATOM 39 CA PHE A 4 2.123 -2.204 -0.386 1.00 0.00 C ATOM 40 C PHE A 4 1.452 -3.531 -0.069 1.00 0.00 C ATOM 41 O PHE A 4 2.112 -4.514 0.268 1.00 0.00 O ATOM 42 CB PHE A 4 2.064 -1.291 0.836 1.00 0.00 C ATOM 43 CG PHE A 4 0.671 -0.853 1.194 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.023 0.115 0.446 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.012 -1.412 2.277 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.257 0.518 0.769 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.270 -1.012 2.606 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.905 -0.046 1.850 1.00 0.00 C ATOM 0 H PHE A 4 0.532 -1.211 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 4 3.165 -2.390 -0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.503 -1.810 1.688 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.677 -0.409 0.650 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.525 0.560 -0.400 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.505 -2.168 2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.751 1.274 0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.774 -1.454 3.453 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.907 0.268 2.104 1.00 0.00 H new ATOM 58 N MET A 5 0.131 -3.542 -0.180 1.00 0.00 N ATOM 59 CA MET A 5 -0.654 -4.740 0.092 1.00 0.00 C ATOM 60 C MET A 5 -0.389 -5.815 -0.957 1.00 0.00 C ATOM 61 O MET A 5 -1.271 -6.676 -1.156 1.00 0.00 O ATOM 62 CB MET A 5 -2.145 -4.401 0.124 1.00 0.00 C ATOM 63 CG MET A 5 -2.495 -3.279 1.089 1.00 0.00 C ATOM 64 SD MET A 5 -4.205 -3.361 1.657 1.00 0.00 S ATOM 65 CE MET A 5 -4.543 -1.628 1.964 1.00 0.00 C ATOM 66 OXT MET A 5 0.699 -5.785 -1.571 1.00 0.00 O ATOM 0 H MET A 5 -0.422 -2.731 -0.458 1.00 0.00 H new ATOM 0 HA MET A 5 -0.354 -5.126 1.066 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.466 -4.120 -0.879 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.706 -5.294 0.400 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.828 -3.324 1.950 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.323 -2.319 0.602 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.613 -1.487 2.114 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.006 -1.305 2.856 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.216 -1.036 1.109 1.00 0.00 H new