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The figure displays results for Model-1: (i) unconstrained simulation (set-1); (ii) Ile839 constrained (set-2). In each sub-figure, the top panel displays RC (Eq. 28) in black and RCHbond (Eq. 29) in blue. The center panel displays distance evolution between donor carbon (C11), hydrogen (H) and acceptor oxygen (O) atoms. The bottom panel displays the distance evolution between Ile839 oxygen (IleO), hydrogen bonded to acceptor O (H2) and acceptor oxygen (O) atoms.
