Allosteric hotspots in the main protease of SARS-CoV-2 dataset

On the top level the zip file contains two folders which are described in detail below: <br>Main results:contains two folders named after the PDB ID of the viral main protease apo structure. 1. SARS-CoV Mpro structure 2DUC2. SARS-CoV-2 Mpro structure 6Y2EEach directory contains the protonated structure, a .csv file with all residues in the dimer interface and a subfolder for each run performed on it. The subfolders are named after the source residues. Each subfolder contains three files:1. source_residues.txt A file listing all source residues2. propensity_residue_results.csv This file contains the raw results of the Bond-to-bond propensity analysis. 3. transient_residue_results.csv This file contains the raw results of the Markov transient analysis.<br>Small fragments:Contains a folder for each small fragment structure in close proximity to the identified hotspots. Each subfolder contains the protonated structure as well as the three files described above.