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. Author manuscript; available in PMC: 2019 Sep 19.
Published in final edited form as: J Phys Chem B. 2019 Sep 4;123(37):7840–7851. doi: 10.1021/acs.jpcb.9b06759

Figure 3.

Figure 3.

The free energy landscape as determined by 2D WHAM analysis of the umbrella sampling data on NEB determined structural evolution images along the loop open-closure conformational exchange pathway. ΔRMSD is the X coordinate and the distance between Cys403 Cα and the Asp356 Cα is the Y coordinate. The two endpoint starting structures were prepared from PDBID:1PA9 and PDBID:1YPT according to the procedure described in Methods section. The side bar shows the color coded energy levels (kcal/mol).