- Files used for plotting PC1 data (Fig 4C, S4) and volume data (Fig 4C, S6) of all LTPs are the jupyter notebooks (*.ipynb),
if you want the trajectories used for the analysis, please ask the corresponding author.

- The file GRAMD1C.ipynb has also been used to plot the convergence plot of Fig 4B

- In GRAMD1A_KL.ipynb the KL divergence of WT GRAMD1A is computed (Fig 5A)
- In GRAMD1C_KL.ipynb the KL divergence of WT GRAMD1C is computed (Fig 5A)

- KL divergence and PC1 projections and contributions of GRAMD1A-5P in GRAMD1A_5P.ipynb (Fig 5B, S7, S8)
- KL divergence and PC1 projections and contributions of PITPA-P78L in PITPA_P78L.ipynb (Fig 5B, S7, S8)
- KL divergence and PC1 projections and contributions of CPTP-V158N in CPTP_V158N.ipynb (Fig 5B, S7, S8)
- KL divergence and PC1 projections and contributions of CPTP-V158N in CPTP_V158N.ipynb (Fig 5B, S7, S8)
- KL divergence and PC1 projections and contributions of STARD11-5P in STARD11_5P.ipynb (Fig 6B, S7, S8)

- The Volumes folder contain the information of the cavity volymes for all proteins, in separate *.txt files
