Table 1.

Residues of mouse TSPO located at the dimer interface identified experimentally [19] (left), predicted by mTSPO (center) and mTSPO(Rs) structures at the end of the dynamics.

Region	Inferred by Experiment	mTSPO	mTSPO(Rs)
Dimer interface	V80, G83, Q88, N92, W93, W95, I98, F100, G101, A102, D111, V118	Initial structures
		F74, T75, E76, D77, M79, V80, P81, G83, L84, T86, G87, Q88, A90, L91	V6, P7, G10, L11, L13, V14, L17, G18, F20, M21, Y24 V26, R27, M79, V80, L82, G83, L84, Y85, T86, G87, A90, L91, W93, A94, P97, I98, A102, Q104, W107, A108, A110, D111, L114, V118, A121, A125
		Structures after equilibration in outer mitochondrial membrane (OMM)
		M1, P2, S4, W5, P7, A8, G10, L11, T12, L13, V14, P15, L17, G18, M21, G22, F25, V26, E29, Y34, L37, K39, P40, R46, V67, W68, E70, L71, D77, A78, M79, V80, P81, L82, G83, Y85, T86, G87, Q88, L89, A90, L91, N92, W93, A94, W95, P96, P97, I98, F99, F100, G101, A102, R103, Q104, M105, G106, W107, A108, L109, A110, D111, L113, L114, V115, S116, G117, V118, A121, T122, L124, A125, W126, R128, V129, S130, P131, N151, R166, L167, A168, E169	S4, V6, P7, V9, G10, L11, T12, L13, V14, P15, L17, G18, F20, M21, G22, Y24, F25, V26, R27, G28, E29, G30, L31, R32, W33, W47, W53, Y57, M60, S64, Y65, V67, W68, K69, E70, L71, G72, G73, F74, T75, E76, A78, M79, V80, P81, L82, G83, L84, Y85, T86, G87, L89, A90, L91, W93, A94, W95, P96, P97, I98, F100, G101, R103, Q104, M105, G106, W107, A110, D111, L114, V118, A121, W126

Residues at the interface according to both experiment and simulations are in red and bold.