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. 2019 Jul 23;9:10688. doi: 10.1038/s41598-019-47063-1

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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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The effects of amino acid sequence for conformational ensembles of each EF-lobe. (a) The amino acid sequences of N- and C-lobes in 1CLL were swapped. The model was built with SwissModel by homology modelling. (b) The amino acid sequence of the model used in (a) was reverted to the native sequence. The model was built with SWISS-MODEL by homology modelling using the structure used in (a) as a template. MD simulations were performed by using GROMACS 2016 on a Cray XC50. This figure summarizes six 100 ns MD results for each model. The dots are the conformations sampled at every 20 ps. Squares show the peak position for each MD run. The contour shows the free energy landscape of ensemble summed over six MD runs. The models generated by SWISS-MODEL are licensed under the CC BY-SA 4.0 Creative Commons Attribution-ShareAlike 4.0 International License.