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. Author manuscript; available in PMC: 2011 Feb 15.
Published in final edited form as: Proteins. 2010 Feb 15;78(3):671–680. doi: 10.1002/prot.22596

Figure 3.

Figure 3

Plot of the experimentally determined TS binding free energies (ΔGTSbind,obs) versus the calculated TS binding free energies (ΔGTSbind,calc) with the entire dNTP-TS in region I, using the LRA method and the MD62+ magnesium model. The correlation for the mismatches (dashed line) is shifted by about 5 kcal/mol, compared to the matches (solid line, taken from Reference 16). The nascent base pairs for wild-type pol β are: (◆) A:T, (■) G:C, (◊) A:C, (□) G:T; for the R149A mutant: (+) A:T, (✳) G:C, (×) A:C; for R183A: (▲) A:T, (▼) G:C, (△) A:C, (∇) G:T; and for K280A: (●) G:C, (○) G:T.