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Representative snapshots taken from the MD trajectories returned by PED-apo and PED-BPH03. Representative snapshots extracted from MD1-apo (A), MD2-apo (B), MD3-apo (C), MD1-com (D), MD2-com (E), MD3-com (F). Notice that BPH03 is reported always in grey stick representation. The interactions are reported using the current scheme: H-bonds in black-dotted line, ionic/salt-bridge interaction in purple line, π-stacking interactions in green line.
