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. Author manuscript; available in PMC: 2014 Feb 5.
Published in final edited form as: Structure. 2013 Feb 5;21(2):290–297. doi: 10.1016/j.str.2012.12.018

Figure 4. Number of water molecules that accessed the D96-K216 cavity in each of the 60 simulations.

Figure 4

Simulations starting from a same crystal structure are boxed in one column. Red symbols represent the simulations in which D96 is deprotonated while green symbols represent the simulations in which D96 is protonated. Each individual simulation is represented with a different shaped symbol, which corresponds directly to the symbols used in Table S3 and reported in Figure 2. The y-axis is log10-scaled. See also Figure S3.