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. 2019 Oct 14;9:14747. doi: 10.1038/s41598-019-50619-w

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© The Author(s) 2019

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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RMSD and RMSF plots of triplicate 100 ns simulations of ACE. Data from the three runs are plotted with red, blue and green lines. (A) RMSD of protein Cα atoms from the ACE-LVVYPWTQRF simulations. (B) RMSF of protein Cα atoms from the ACE-LVVYPWTQRF simulations. (C) RMSD of protein Cα atoms from the ACE-LVVYPWTRRF simulations. (D) RMSF of protein Cα atoms from the ACE-LVVYPWTRRF simulations. (E) Density functions corresponding to the distribution of RMSD values from triplicate hemorphin-bound simulations.