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. 2018 Jan 15;8:720. doi: 10.1038/s41598-017-18956-w

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© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Top four clusters by population from cluster analysis. The coloring scheme is the same as in Fig. 1. Representative structures are the structure with the smallest average RMSD distance to every other member of the cluster. Cluster 1 comprises 62% of all conformations, Cluster 2 comprises 13% of conformations, Cluster 3 comprises 9% of conformations, and Cluster 4 comprises 7% of conformations. The cluster analysis found a total of 21 clusters.