Figure 3

Dependence of distance to the ligand and residue conservation for recapitulated and not recapitulated residues on TransCent's configuration. Different combinations of modules were used to generate 20 models each in a recapitulation experiment for all enzymes belonging to ENZ_TEST _hom . All residues res _i ϵACT_CENT were analyzed. The left panel depicts the mean distance of their C_β-atoms (C_α in case of Gly) to the nearest atom of the ligand. The right panel depicts the mean conservation as deduced from the respective columns of the MSA and as expressed by the score cons(res _i ). For the models, residues were grouped: "identical AA" are those residues possessing the same amino acid as the templates, "different AA" are those ones, where TransCent proposed a different amino acid. Abbreviations for modules are: ST (stability), LB (ligand binding), KP (knowledge-based potential) and PK (pK_a values).