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. Author manuscript; available in PMC: 2008 Oct 4.
Published in final edited form as: J Phys Chem B. 2007 Sep 8;111(39):11538–11545. doi: 10.1021/jp0742261

Table 1.

Possible total charges (a. u.) and their corresponding total energies (Hartree).

Total charge +2 +1 0 −1 −2
HIS 0 0 0 0 −1
CYS 0 0 0 −1 −1
CYS 0 0 −1 −1 −1
CYS 0 −1 −1 −1 −1
Total energy −3518.046193 −3517.767790 −3517.386853 −3516.865598 −3516.231373