Table 2.

Statistical analysis of NMR-derived structures of MX-2401 in SDS micelles

Parameter	Value
No. of NOE restraints	179
No. of intraresidue restraints	90
No. of interresidue restraints	89
Total no. of NOE restraints violateda	52
Total % NOE violations	29.1
Total no. of intraresidue restraints violated	10
Total no. of interresidue restraints violated	42
Avg RMSDb (Cα − residuesc)	1.0 ± 0.5 Å
Avg no. of relative NOE violations	0.081

^aA restraint is considered to be violated if the relative average violation is larger than 0.1. The average is over the 26 ns of simulation trajectory (the first 5 ns of equilibration were not used for the analysis).

^bRMSD, root mean square deviation, calculated by comparing the RMSD values between the representative structures shown in Fig. 10.

^cCα − residues are the alpha carbon residues.