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. Author manuscript; available in PMC: 2010 Dec 31.
Published in final edited form as: J Phys Chem B. 2009 Dec 31;113(52):16669–16680. doi: 10.1021/jp9077213

Figure 11. Projection of MD and NMR structures on the modes coupled to the reaction catalyzed by CypA.

Figure 11

(a) mode 1 vs mode 2 (b) mode 3 vs mode 4. The grey open circles correspond to the projections from the set of 18,500 conformations sampled along the reaction pathway; red squares correspond to the NMR structures. The yellow filled circles correspond to the end-states MD only. Note the computed projections represent summation over all atoms in the protein.