Percentages of “contained” conformations
Calculations employed a backbone RMSD cutoff of 2 Å calculated for residues 19–29 and were performed for the last 400 conformations obtained from each simulation.
↵a Conformational space of the compound contained within the conformational space of obtustatin or viperistatin.
↵b Conformational space of obtustatin or viperistatin contained within the conformational space of the compound.