Table 2.

Parameters of the MD-simulations

Start structure	4CHA	2CGA	bWTac	bWTin	b/rΔAac	b/rΔAin
Modifications	G12, L13 added	Residues 14, 15, 147, 148 deleted	Residues 1–15 deleted	Residues 1–15 deleted	Residues mutated to rat	Residues mutated to rat
No. of atoms	15,005	13,499	15,110	13,571	14,670	13,587
No. of solvent molecules	4235	3733	4305	3792	4163	3802
No. of charged groups
Glu	5	5	5	5	8	8
Asp	9	9	9	9	11	11
C terminus	3	3	2	2	2	2
Arg	3	3	3	3	2	2
LysH	14	14	14	14	9	9
HisH	2	2	2	2	2	2
N terminus	3	3	2	2	2	2
No. of counter ions	Na+: 17 Cl−: 22	Na+: 17 Cl−: 22	Na+: 16 Cl−: 21	Na+: 16 Cl−: 21	Na+: 21 Cl−: 15	Na+: 21 Cl−: 15
Box geometry	Truncated octahedron	Truncated octahedron	Truncated octahedron	Truncated octahedron	Truncated octahedron	Truncated octahedron
Box size (Å)	68.4	66.4	68.4	66.4	68.0	66.5
Temperature	300K	300K	300K	300K	300K	300K
Simulation time	200 psec	200 psec	200 psec	200 psec	200 psec	200 psec
Nonbonded cut-off (Å)	14	14	14	14	14	14