Figure 3.

Black and grey filled bars denote an average, over all conformations, of the computed error ${\text{Δ}}_i^{\alpha }$, given by Eq. (4), assuming charged and neutral side chain, respectively. The results are grouped in panels for each set of conformations used during the calculations. Thus, ${\text{Δ}}_i^{\alpha }$ for basic and acidic groups, respectively, obtained with conformations of: 1D3Z, are shown in panels (a,b), 1XQQ, are shown in panels (c,d), and 1UBQ, are shown in panels (e,f).