Table 1.

Free Energies for Transitions between Two Values, ν and η, of Various Dihedral Angles in the Seryl-Serine System^a

dihedral angle	ν (deg)	η (deg)	〈ΔG〉	〈|ΔΔG|〉 (2.5 × 104)	〈|ΔΔG|〉 (105)	〈|ΔΔG|〉 (106)
residue 1, χ1	−123	−76	−2.07 ± 0.01	0.37 ± 0.25	0.28 ± 0.18	0.10 ± 0.07
residue 2, χ2	120	−120	−1.42 ± 0.02	0.31 ± 0.16	0.32 ± 0.17	0.07 ± 0.07
residue 1, ψ	107	−29	1.72 ± 0.04	0.47 ± 0.31	0.20 ± 0.11	0.14 ± 0.14
residue 2, ϕ	43	105	−0.04 ± 0.01	0.11 ± 0.09	0.08 ± 0.08	0.03 ± 0.02
residue 2, ϕ	105	231	−1.27 ± 0.05	0.77 ± 0.50	0.70 ± 0.50	0.20 ± 0.11
residue 2, ϕ	43	231	−1.31 ± 0.06	0.74 ± 0.48	0.69 ± 0.52	0.21 ± 0.12

^aThe chosen values of ν and η correspond to relative maxima indentified in the unbiased ensemble (see Figure 6) generated with an infinite sequence of Langevin forces. ΔG values, reported with standard deviations in kcal/mol, refer to the transition free energy for the unbiased ensemble (see eq 6); angular brackets 〈 〉 refer to averages from eight independent trajectories. Similarly, |ΔΔG| values refer to absolute changes in the transition free energy if a finite sequence of Langevin forces (of length specified in parentheses) is used (see eq 7).