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