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. Author manuscript; available in PMC: 2018 Jun 13.
Published in final edited form as: J Chem Theory Comput. 2017 May 1;13(6):2930–2944. doi: 10.1021/acs.jctc.6b01183

Figure 5. Comparing representative snapshots with discrete conformations.

Figure 5

Principal components analysis was performed for the heavy atoms of helix F (residues 107 to 115) based on the crystal structures 2OTZ, 3DN3, and 1QUD, which represent closed (square), intermediate (circle), and open (diamond) conformations, respectively. The 576 representative snapshots (black dots) were then projected onto these eigenvectors.