Figure 9. Visualization of interdomain side chain contacts involving Met⁴⁷⁶.

Side chains involved in persistent interdomain contacts with Met⁴⁷⁶ in the explicit solvent simulation started from (a) minimum 1, (b) minimum 3, (c) minimum 5, (d) minimum 6, and (e) minimum 7, respectively (Table II). The conformations shown correspond to snapshots sampled after 10 ns in each respective simulation, except for the snapshot in (c), which was sampled after 29 ns in the simulation started from minimum 5. For distinction, monomer 1 is colored in blue and monomer 2 in red. Side chains are shown in the stick and ball representation and labeled. The respective carbon atoms are colored either in cyan (if belonging to monomer 1) or in orange (if belonging to monomer 2). Side chains from either monomer 1 or monomer 2 involved in interdomain contacts are highlighted by blue or red circles, respectively. The Met⁴⁷⁶ side chain not involved in interdomain contacts is also indicated and labeled but not circled. The location of the β-hairpin is indicated by the label “HP” colored accordingly. (f) Average number of inter- and intradomain contacts involving Met⁴⁷⁶ in the simulations started from the minima of the FEL of unoxidized and oxidized dimer, respectively. Error bars indicate standard errors of the mean. A difference was considered statistically significant if the p-value (calculated from a one-tailed Student’s t-test) was smaller than 0.05 (indicated in the figure).