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. 2021 Nov 24;8:774394. doi: 10.3389/fmolb.2021.774394

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Copyright © 2021 Mondal and Perez.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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N0981D1 and N0981D2 domains are structurally similar, differing in the N-termini conformation (shown in blue). MELD captures the difference in N-termini conformation, but initial predictions fail for the cyan termini. In N0981D2, this corresponds to an independent fragment, which our standard protocol fails to bind into the main fragment. (A) Native structure for N0981D2. (B) MELD prediction for N0981D2. (C) MELD prediction from a modified protocol to use two fragments. (D) N0981D1 native structure. (E) MELD prediction for N0981D1.