| analysis relative_path purpose | |
| muller_brown data/mb_reactive Saved trajectories for MSM refitting and rollout analyses | |
| aib9 data/aib9/COLVAR_phi Continuous OpenMM backbone angles | |
| aib9 data/aib9/COLVAR_psi Continuous OpenMM backbone angles | |
| p53_heldout data/p53/pocket_sc_feats_s10.pkl Side-chain feature cache for trajectory-held-out refitting | |
| p53_heldout data/p53/frame_drug/frames.json Per-frame structural observables | |
| p53_discovery data/p53/rmsd_matrix.npy Crystal-to-MD structural comparisons | |
| p53_discovery data/p53/pocket_msm_pi.json Reference Model S populations | |
| p53_discovery data/p53/pocket_reps Representative PDB files and cached Fpocket outputs | |
| p53_discovery data/p53/pocket_feats_s10_cb_ALL.pkl Feature-cache trajectory provenance | |
| p53_discovery data/p53/coverage_all_y220c.json Crystallographic reference metadata | |