Stability assessment and per-residue free energy decomposition for the FhCL3-peptide complex.

<p>(A) RMSD values relative to the initial structure calculated for the backbone atoms of the peptide (blue) and the FhCL3-substrate complex (red)during the simulation time. (B) Effective binding free energy (green) and accumulated mean (black) values versus simulation time. (C) Per-residue free energy values for key residues of the FhCL3-peptide complex. Bars are split into backbone, side chain, polar and non-polar contributions. Residue names are colored according to the enzyme’s subsite location, i.e. S1 in pink, S2 in blue and S3 in red. (D) Structural representation of FhCL3 hot-spots according to per-residue energy contribution values onto the average structure of the complex.