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. Author manuscript; available in PMC: 2009 Aug 14.
Published in final edited form as: Proteins. 2008 Nov 15;73(3):690–704. doi: 10.1002/prot.22097

Figure 3.

Figure 3

Orientation dependent potential energy profile for c-type heme histidine ligand in the CXXCH motif. Averaged alpha angle dependent potential energy profiles for all 56 standard c-type hemes with their CXXCH motif in the nonredundant data set calculated using CHARMM22. The grey swath shows the standard deviation. Structures used with (A) both cysteines attached to the heme plane, (B) cysteine adjacent to the histidine (position i–1) detached, and (C) cysteine at position i–4 detached from the heme. Dashed lines mark the most observed ligand orientations for the histidines in the CXXCH motif [Fig. 2(C)].