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Equilibrium MD simulation results for the APO-2 system. (a) Temporal evolution of the RMSD value. (b,c) Temporal evolution of positional changes (Δx, Δy and Δz) of Cα atoms of GLU-393 in H11 and MET-425 in H12 of the β-subunit relative to the corresponding ones at t = 0. (d) Temporal evolution of the average positional changes (ΔX, ΔY and ΔZ) of Cα atoms of all residues in H11 and H12 of the β-subunit.
