We generated 10 x 100 ns long MD simulation replicas of PTP1B starting from both the closed and open WPD-loop conformational states (2 µs in total). From these simulations, a total of 10,000 equally spaced frames (0.2 ns timestep) were extracted from the simulations and used in the PyContact 1 calculations (to generate the features required for analysis with our program KIF).