Figure 1.

Dependence of the converged potential parameter values, as a function of the Monte Carlo (MC) step size, inferred using the ASTRAL PDB structures after removing overlapping atoms (solid lines), thus using a dataset that better represents the Boltzmann distribution. The plots correspond to (a) hydrogen-bond strength (H), (b) α-helix backbone dihedral angle bias potential strength (η_α), (c) β-strand backbone dihedral angle bias potential strength (η_β), (d) β–β contact bias potential strength (κ_β), (e) β–β contact equilibrium distance (r_0,β), and (f) C_α valence angle stress potential strength (k_τ). For the hydrogen-bond strength plot (panel a) only, parameter values inferred using the ASTRAL PDB structures without removing overlapping atoms are also shown (represented by a dotted line). Vertical dashed lines mark a crankshaft MC step size of 0.01. The error bars correspond to one standard deviation of the distribution of the converged parameter value.