Table 1.

Simulations performed

Starting conformation	Temperature, K	No. of simulations	Length,* ns	No. of folding events
Extended	300	1	100	1
Folded	300	1	200	0
Extended	330	1	120	1
Folded	330	3†	200–250 (650)	6
Folded	360	1	200	4
Random	360	40‡	50–150 (2800)	46

^*The total simulation time is in parentheses. 

^†Different initial assignments of the velocities. 

^‡ Five-thousand structures were generated by randomizing the dihedral angles of the rotatable bonds, followed by 1,000 steps of energy minimization. Structures with one or more native contacts were discarded. The 40 structures with the most favorable energies were retained as starting conformations. Their average C_α rms deviation from the mean NMR model is 7.4 Å.