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. Author manuscript; available in PMC: 2014 Jan 16.
Published in final edited form as: J Am Chem Soc. 2012 Dec 31;135(2):717–725. doi: 10.1021/ja3084384

Figure 6.

Figure 6

Distribution of the CNH angle between the nitrile probe and the hydrogen-bonded water molecule as determined from the MD simulations of the M116C-CN D40N KSI system with no ligand bound and Tyr57 depronated (solid red line), with EQU bound in its anionic form (solid black line), and with EQU bound in its neutral form and Tyr16 deprotonated (dashed black line).