In order to estimate the reproducibility of the calculations we performed using our package (KIF) on our simulations of PTP1B and the PDZ3 domain, we turned to bootstrapping with replacement alongside random subsampling. Bootstrapping with replacement is a resampling technique that involves generating many resamples of a dataset through randomly selecting combinations of observations (with the possibility to duplicate individual observations). With bootstrapping, summary statistics can be calculated, and in our case, we used bootstrapping to generate probability densities describing the convergence/reproducibility of our calculations.