Computed free energies of binding and average nucleophilic sulphur-Scissile carbon distancesa.

aAmino acid sequences of peptide ligands A–F are shown in single letter code with P2 in red and the position of the scissile bond shown by an asterisk; Hyp is indicated by P in ligand F. FhCL1 variants are shown in the leftmost column and are denoted as in Table 4. Mean energies (ΔG) are in kcal/mol, with corresponding standard error of the mean in parentheses. The average distances between the sulphur atom of the catalytic Cys and the backbone carbonyl carbon of scissile ligand residue 4 (Δd) are in Ångstrom, with corresponding standard deviations in parentheses. All measures calculated over the final 4.005 ns of the simulation. Standard errors of the mean for all Δd measures are bNot calculated, see Methods.