Table 2. Relevant calculated populations and maximal contact lifetimes between linker and TI loop residues.

Model	K252–X400	K252–X402	R253–X400	R253–X402	Y255–X400	Y255–F401
States (bound – unbound)
WT	49–451	202–298	497–3	431–69	0–500	460–40
NEUT	0–500	0–500	0–500	6–494	285–215	460–40
ALA	27–473	81–419	454–46	8–492	497–3	478–22
D400A	4–496	78–422	480–20	488–12	285–215	441–59
Maximal contact lifetime (ns)
WT	0.6	1.9	24.3	16.6	–	6.9
NEUT	–	–	–	0.2	4.1	13.8
ALA	1.0	4.3	8.9	0.3	24.5	12.4
D400A	0.1	2.0	17.3	21.9	7.7	7.5

Relation of connected and broken states (population) and maximal contact lifetimes for each interaction during the whole simulation of 50 ns are listed. For determining the population, the existence of a contact was checked in 100-ps-steps. Thus, the total number of possible states is 500. For the contact definition, a cut-off sphere of 3.5 Å is used. Beyond this value, a contact is defined as broken.