Fig. 6.

MM/PBSA-binding free energy per residue decomposition [ΔG kcal/mol] for the protein–ligand interactions. The x-axis of each is numbered according to the residue in the protein or GAG. The residues displayed were selected as they were the ones with the largest affinity for the HP/HS, and were therefore of interest. A) the decomposition of the S glycoprotein residues 60–80B) decomposition of the S glycoprotein residues 240–270; C) decomposition of the S glycoprotein residues 630–690; D) decomposition of the HP and HS ligands.