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. Author manuscript; available in PMC: 2008 Dec 11.
Published in final edited form as: J Chem Theory Comput. 2006;2(4):1057–1069. doi: 10.1021/ct0600060

Figure 9.

Figure 9

Key residues in the 32i (a) and 228i (b) states at the end of the refinements by Protocol II (green) and Protocol III (magenta), together with the σA-weighted 2Fo-Fc electron density map contoured at 3.5σ level. The waters that deviate more from the densities were refined with Protocol III.