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. Author manuscript; available in PMC: 2017 Oct 11.
Published in final edited form as: J Chem Theory Comput. 2016 Sep 9;12(10):4717–4725. doi: 10.1021/acs.jctc.6b00150

Figure 3.

Figure 3

Side chain rotation of H166 causes a steric clash with C162. The χ2 dihedral angle of H166 (A), van der Waals interaction energy between residues C162 and H166 (B) and SC162-Zn2+ distance (C) are shown as functions of time. Data are shown for the first half of the unfolding MD trajectory of TTP (100 ns in total).