Figure 5: Summary of results from $q$-canonical sampling for the ${\text{E}}_{\text{4}}{\text{K}}_{\text{4}}$ and NTL9_12–23 systems.

(a) Surface plot showing the per-residue alpha helicity, calculated using the DSSP algorithm ¹⁵⁷, for each of the eight residues in ${\text{E}}_{\text{4}}{\text{K}}_{\text{4}}$ as a function of pH. (b) Ensemble-averaged radius of gyration (blue curve) as a function of pH and standard deviations of the pH-dependent distributions for radii of gyration (pink envelope) for ${\text{E}}_{\text{4}}{\text{K}}_{\text{4}}$ system. (c) Mean net charge (blue curve) as a function of pH and standard deviation for the pH-dependent net charge distributions for the ${\text{E}}_{\text{4}}{\text{K}}_{\text{4}}$ system. Panels (d), (e), and (f) are results for the NTL9_12–23 system and are equivalent to panels (a), (b), and (c).