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. Author manuscript; available in PMC: 2019 Mar 12.
Published in final edited form as: J Phys Chem B. 2017 Jan 17;121(3):508–517. doi: 10.1021/acs.jpcb.6b11094

Figure 3.

Figure 3.

Probability distributions of the Cα-Cα distance between the starting and ending residues of loop L3 (D176 and V190) for WT NCS-1, the R102H and the R102Hprotonated mutants in the two different MD runs. The D176−V190 distances are calculated for the 0–500 ns of each MD trajectory for all systems.