Files MS1.pdb, MS2.pdb, MS3.pdb, and MS4.pdb each contains 10 sample conformations of Motor S metastable substates MS1, MS2, MS3, MS4, respectively. File stable.pdb contains a DFT optimized structure of the stable form of Motor S. For more technical purposes or for reproducing calculations in this study, more Cartesian structures in various formats can be found in the Github repository.