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. Author manuscript; available in PMC: 2015 Jan 1.
Published in final edited form as: Nat Chem. 2014 May 25;6(7):575–583. doi: 10.1038/nchem.1954

Figure 4. Predicting loop occupancies in bound complexes.

Figure 4

The loop occupancies and predicted propensities for compounds 6–14 are shown, with crystallographic occupancies at left and predicted loop propensities (with m = 2) at right in each pair. Error bars for the loop propensity represent the standard deviation of the occupancies by varying the flexible weighting multiplier m from 1 to 3. The major loop conformation is predicted correctly for all cases but compound 10 that prefers a fourth loop, D, conformation that was not modeled; compounds 6 and 12 have a larger C loop presence due to the partial presence of MES.