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. Author manuscript; available in PMC: 2015 Aug 1.
Published in final edited form as: Biophys Chem. 2014 Jun 24;192:41–48. doi: 10.1016/j.bpc.2014.06.004

Fig. 8.

Fig. 8

Free energy diagrams (kJ/mol) for the gauche− and trans χ1 rotamer states of Trp 59 and Glu 60 in the V101I variant of FKBP12. If the V101I variant were to act as a pure allosteric modulator, the energy levels for the states containing the trans χ1 rotamer of Trp 59 would be shifted 7.0 kJ/mol (A) from the free energy diagram predicted for wild type FKBP12 to reflect the 17-fold predicted shift in population for this state in the V101I variant (Fig. 4C). The energy levels for this variant were then predicted directly from its 1.14 μs of simulation (B).