The *initial.pdb files are initial configurations.
The *.final.pdb are final configurations obtained from 1 µs of all-atom molecular dynamics (MD) simulations.
The gs_final_anton2.pdb is obtained from 10 µs of all-atom MD simulations (Anton2).
The holo_final_anton2.pdb is obtained from 20 µs of all-atom MD simulations (Anton2).
gs: OR52cs + OCA + Gs
holo: OR52cs + OCA
apo: OR52cs