Figure 3.

The a03ws force field most accurately predicts the disordered NAc-ORF6_CTR ensemble and P57 cis/trans populations after SAXS BME reweighting. (A) The calculated SAXS intensities from the a03ws run 1 metadynamic simulation (orange) and the SAXS BME reweighted simulation (brown) compared with the experimental SAXS intensities (gray), and the error associated with each intensity (gray). (B) R_g probability distributions were calculated using kernel density estimates to compare the SAXS BME reweighted a03ws run 1 ensemble (brown) and the SAXS BME reweighted a03ws run 2 ensemble (teal). The associated error represents the standard deviation between the first and second halves of the analyzed trajectories. The experimental SAXS data and error (standard deviation from the Guinier analysis) are shown in gray. (C) Probability distributions for the ω angle about the Q56-P57 peptide bond in the SAXS BME reweighted a03ws run 1 ensemble (brown) and the SAXS BME reweighted a03ws run 2 ensemble (teal). The two reweighted independent a03ws ensembles were used to calculate the mean cis-P57 population and standard deviation. Additional plots for the SAXS BME reweighted a03ws run 2 and C36m ensembles can be found in the supporting material.