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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 2.

Figure 2

His4 of ZF2 populates two rotameric conformations in TTP but not in TIS11d. Probability density distribution of the dihedral angles χ1 and χ2 for the side chains of H128 (A) and H166 (B) of TTP and H178 (C) and H216 (D) of TIS11d. Data are taken from the 100 ns MD trajectory of TTP where loss of Zn2+-coordination was observed and from the six 100 ns MD trajectories of TIS11d. The color bars show the values of the probability density calculated for χ1 and χ2 as the number of counts normalized by the total number of observations and by the area of each bin.