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. Author manuscript; available in PMC: 2017 Jan 16.
Published in final edited form as: J Non Cryst Solids. 2014 Jul 22;407:494–501. doi: 10.1016/j.jnoncrysol.2014.07.005

Table 1.

Average values of radius of gyration Rg, rigid-core Cα RMSD, fraction of native torsion angles nt and fraction of secondary structure along the sequence for the OPEP MD simulations at 300 K, 325 K and 350 K. For T=300 K the reported data in parenthesis correspond to the AA simulations. Errors correspond to standard deviation.

CV T=300 K T=325 K T=350 K
Rg (Å) 16.0 ± 0.1 (16.3 ± 0.1) 16.0 ± 0.2 16.3 ± 0.1
RMSD (Å) 2.5 ± 0.7 (3.0 ± 0.5) 4.4 ± 0.6 4.4 ± 0.3
nt 0.70 ± 0.03 (0.85 ± 0.01) 0.71 ± 0.01 0.70 ± 0.02
sec. structure 0.44 ± 0.02 (0.65 ± 0.01) 0.44 ± 0.02 0.41 ± 0.02

Rg (Å) 17.4 ± 0.1 (18.0 ± 0.1) 17.3 ± 0.1 17.4 ± 0.1
RMSD (Å) 5.9 ± 0.7 (3.4 ± 0.3) 5.8 ± 0.3 5.8 ± 0.2
nt 0.71 ± 0.02 (0.86 ± 0.01) 0.69 ± 0.01 0.69 ± 0.01
sec. structure 0.42 ± 0.03 (0.52 ± 0.02) 0.39 ± 0.02 0.40 ± 0.02
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