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. 2018 Aug 10;8:11973. doi: 10.1038/s41598-018-30420-x

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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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Principal component analysis. (A) Plot of eigenvalues was plotted vs eigenvector index. First 50 eigenvectors were considered. NBD1 (black) and the ligands, NBD1-potassium citrate (red), NBD1-technetium Tc-99m medronate (cyan) indicate the eigenvalues. (B) Projection of the motion of the protein in phase space along the PC1 and PC2 for NBD1 (black) and the ligands NBD1-potassium citrate (red), NBD1-technetium Tc-99m medronate (cyan) at 300 K.