Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

[Preprint]. 2020 Jul 29:10.26434/chemrxiv.12725465.v1. [Version 1] doi: 10.26434/chemrxiv.12725465

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License, which allows reusers to copy and distribute the material in any medium or format in unadapted form only, for noncommercial purposes only, and only so long as attribution is given to the creator.

PMC Copyright notice

Figure 2. — Configurational variability of PLPro with neutral HIS protonation states. (A) Overlay of 26 RMSD aligned structures from the lowest temperature replicate spanning the 750 ns of sampling. (B) Population distribution for shape anisotropy (κ) and solvent accessible surface area (SASA), with redder colors indicating greater occupancy of these kappa-SASA combinations. The distributions are also reflected by one-dimensional histograms above and to the right of the plot, and black dots within the population distribution, which represent position information for 10% of the total snapshots considered. (C) Pairwise RMSD clustering for the lowest temperature replica, with the snapshots ordered according to their cluster. The clusters in this instance were defined using a cutoff of half the maximum RMSD observed within the simulation and are labeled according to color with a color-bar for reference located above the plot. (D) Pairwise RMSD distribution across all snapshots. (E) Population statistics for the clusters introduced in (C).