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. Author manuscript; available in PMC: 2023 Aug 7.
Published in final edited form as: J Phys Chem B. 2019 Apr 4;123(15):3267–3271. doi: 10.1021/acs.jpcb.9b01694

Figure 2.

Figure 2.

A schematic representation of the non-native subsystems created for the MD simulations. (A-D) show the relevant single disulfide bond maintained for each subsystem colored in blue (C94-C76), orange (C80-C64), pink (C30-C115), and red (C6-C127), respectively, with the labels denoting the cysteine residues involved in the disulfide bond. (E) shows the two sub-states based on pH and with all reduced disulfide bonds, with the rotationally degenerate GLU35 highlighted in purple for State 1 and State 2.