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. 2005 Sep 23;354(1):25–40. doi: 10.1016/j.jmb.2005.09.012

Table 2.

Protonation states of His163 and His172 in the MD simulation models

H163(A) H163(B) H172(A) H172(B)
pH 5.0 + + + +
pH 6.0 − + + +
pH 7.6 − − + +
pH 8.0 − − − −