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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 3.

NOE-restrained MD calculations with d(C1G2C33FB4A5A6T7T83FB9G10C11G12)2 after organizing the restraints into four sets consistent with the four different starting conformations (Figure 4C).

Self Pair Conformationa # 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 18 1.97 1.35 19.87 −5307 0.37 608 0
F35 22 2.04 1.41 28.19 −5261 0.54 610 0
F53 20 1.93 1.33 21.79 −5275 0.41 618 0
F55 17 1.92 1.32 17.87 −5242 0.34 616 0
a

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