TABLE 3.

Average r.m.s.d. value (Å) of the binding pocket between trajectories and protomer A of the crystal structure

The binding pocket was defined by residues 41, 140, 142–145, 161, 163, 166, and 172. For the pseudo dimers A and B, only the last nanosecond of each simulation was calculated.

	1	2	3	4
Protomer AD	1.46	1.43	1.90	1.61
Protomer BD	2.48	2.38	2.40	2.43
Protomer AD in the pseudo dimer A	1.41	1.85	1.70	1.93
Protomer BD in the pseudo dimer A	2.06	1.48	1.50	1.55
Protomer AD in the pseudo dimer B	2.82	2.15	2.04	2.26
Protomer BD in the pseudo dimer B	2.14	2.06	1.47	2.18