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. 2021 Jun 1;11:11406. doi: 10.1038/s41598-021-90907-y

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© The Author(s) 2021

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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The water bead distribution within 7 Å from Apt_EpA for (a) CG_AA and (b) CG_Case1. The arrows indicate the water beads located at the interface between Apt_EpA and EpCAM. The Apt_EpA, EpCAM, and water beads are marked in green, dark blue, and red, respectively. For clarity, the rest water beads, antifreeze beads, and Na⁺ beads are hidden.