FIGURE 4.

Structural characteristics (pairwise residue C_α-C_α distances and cross angle between chains) of the DFNKF dimer. (a) The pairwise residue C_α-C_α distances change with time. The C_α-C_α distances are calculated based on C_α atom distances between a residue pair. The charged (Asp and Lys) and C-terminus residues (^IF₁₉ and ^IIF₁₉) are more flexible at the early events of the simulation. The five pair-residue distances plotted here reach the maximum roughly at the same time (t ∼ 5 ns) and return to their minima together at ∼6.5 ns showing that some periodic events occur during the simulation. (b) The time dependence of cos(θ), the cross angle between chain-I and chain-II. The definition of cos(θ) is described in Computational Methods. The oscillation between parallel and antiparallel arrangement is observed.