Protein stability and compactness analysis
Root mean square deviation (RMSD) and root mean square fluctuations (RMSF) were analyzed using the GROMACS[77] in build analysis modules, gmx rms & gmx rmsf [79]. RMSD was calculated for the protein backbone atoms and RMSF were calculated for c-alpha atoms. The radius of gyration and end-to-end distance analysis were also performed using the inbuilt GROMACS modules like gmx gyrate and gmx polystat respectively. Also, gmx sasa was used to calculate the total solvent assessable surface area.