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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 5.

Figure 5

H166 in TTP populates the rotameric conformation with χ2 = 90° upon loss of stacking with F150. Scatter plot of the stacking distance between the aromatic ring of F150 and H166 of TTP and the χ2 dihedral angle of H166. Probability distributions of the stacking distance and χ2 dihedral are shown on the axes. The distance between the aromatic rings was calculated as the distance between the centers of mass for the heavy atoms of the two side chains. Data were extracted from the three MD trajectory for TTP.