Model quality assessment

The quality of the predicted protein models was evaluated using different methods. Stereochemical quality and structural rationality were evaluated using the ERRAT (Colovos & Yeates, 1993) (https://servicesn.mbi.ucla. edu/ERRAT/), global model quality assessment was done through QMEANDisCo (Qualitative Model Energy Analysis Distance Constraint) (Benkert, Künzli & Schwede, 2009) (https://swissmodel.expasy.org/qmean/. QMEANDisCo is a composite program that provides global and local quality estimates for the protein model. The distant constraint (DisCo) feature evaluates the pairwise distance that exists within the residues in the model and assesses the multitude of constraints that may exist within the structure, based on the information from experimentally determined protein structures that are homologous to the protein model being assessed. It is calculated as the average score per residue and occurs in the range of 0 to 1 (Studer et al., 2020). ProSA-Web Z-Score (Wiederstein & Sippl, 2007) (https://prosa.services.came.sbg.ac.at/prosa.php) is a diagnostic tool that is based on the statistical analysis of all the available protein structures. This program relates to the overall quality score of the protein structure in the form of a plot comprising experimentally determined protein structures that are present in the PDB. The overall quality of the protein models was estimated using global checks on the model’s stereochemistry, geometry, and other structural properties. This was done utilizing Ramachandran Plot, obtained through PROCHECK (Laskowski et al., 1993).