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. Author manuscript; available in PMC: 2012 Aug 11.
Published in final edited form as: J Med Chem. 2011 Jul 14;54(15):5307–5319. doi: 10.1021/jm200004e

Table 2.

Structural Parameters for the NMR restrained MD simulated, energy minimized final structure of peptide 6, 7 and 8.

Parameter Peptide 6 Peptide 7 Peptide 8
Total number of NOE/ROEs and cyclization constraints used for calculations

Number of intra residue NOE/ROEs
Number of inter residue NOE/ROEs		 74

43
31		 50

30
20		 66

40
26
Number of NOE Violations > 0.5 Å 0 0 0
Ramachandran plot
Number of residues in favored region 88% 100% 100%
Number of residues in allowed region 100% 100% 100%
Number of outliers 0% 0% 0%
RMSD of backbone atoms (in Å) of 10 structures Compared to the average structure 0.38 ± 0.10 0.63 ± 0.09 0.52 ± 0.10