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Principal component analysis (A) Eigenvalues derived from the final 30 ns of each simulation and used for PCA depicted Eigenvalues vs. first fifty eigenvector. B First two eigenvectors depicted Nsp4 motion in space for all the systems. Black, red, green, blue, orange, and violet colours represent Nsp4, Nsp4-ZINC38167083, Nsp4-ZINC16919178, Nsp4-ZINC08792350, Nsp4-ZINC01510656, and Nsp4-ZINC08877407 respectively
