3/istates/ntl9.pdb. The system was then subjected to Generalized Born (GB) implicit solvation using the model II radii. AMBER ff19SB force field was used to prepare the system for MD simulations. The NTL9 protein was then subjected to 10 µs of constant volume unbiased MD simulation with a collision frequency of 1 ps -1 , employing a Langevin thermostat at a constant temperature of 300 K. Following the folding and unfolding behavior of the NTL9 system, internal coordinates were chosen as a network input. Nearest-neighbor Figure : Three metastable states of the NTL9 system as an output of VAMPNets. The upper panel shows the mean contact map for each metastable state while the lower panel shows the 3D representation for each of the states.