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. Author manuscript; available in PMC: 2008 Sep 15.
Published in final edited form as: J Am Chem Soc. 2007 Aug 8;129(34):10466–10473. doi: 10.1021/ja072276d

Table 2.

NOE-restrained MD calculations with d(C1G2C33FB4A5A6T7T83FB9G10C11G12)2 using all restraints. Identical restraints were applied to the four different families of d3FB conformers (Figure 4C).

Self Pair Conformation a # Structures RMSD RMSD from Mean Struct. Average E- violation Average E- AMBER % of E- Amber due to E-violation Total # of Restraints # Restraints w/ave. viol. > 0.2 Å
F33 22 1.80 1.24 156.0 −5184 3.0 662 26
F35 17 2.06 1.41 197.9 −5146 3.8 662 21
F53 22 1.88 1.30 170.2 −5160 3.3 662 21
F55 21 1.93 1.34 183.3 −5122 3.6 662 16
a

For a definition of d3FB self pair conformations, see Figure 4C.