The resulting coarse-grained MSMs yielded good separation of the three macrostates, as can be seen from projections to Asp3N-Gly7O and Asp3N-Thr8O distances (Figure and Figure ) and to tICA components IC1 and IC2 (Figure and Figure ). Additionally, we calculated distributions of root mean square deviation (RMSD) to the native structure (PDB: 1UAO) for each macrostate in all force fields (Figure and Figure ). The assignments show the distributions for the native, misfolded and unfolded states in the order of increasing RMSD values, indicating a correct partitioning of protein structures. Macrostate and Trp9 displaying an "edge-to-face" interaction (with Tyr2Cζ and Trp9Cδ1 near each other). For the misfolded structure, there is a close interaction between Asp3N and Gly7O, and minimal interaction between Tyr2 and Trp9 due to a shift in the turn formation and misregistration of the beta strands.