I have collected over 370 NOE restraints for a 38 AA peptide. Because I have less than 10 restraints per residue, I am hesitant to eliminate too many because this will lower the eventual RMSD. I am using XPLOR-NIH to run SA on the peptide. However, I keep coming up with very high energy structures (sort energy ~ 1000). Even though the program generates violations, eliminating these often does not result in a lower energy or more ordered structure. Any suggestions would be much appreciated, thanks.

I have collected over 370 NOE restraints for a 38 AA peptide. Because I have less than 10 restraints per residue, I am hesitant to eliminate too many because this will lower the eventual RMSD. I am using XPLOR-NIH to run SA on the peptide. However, I keep coming up with very high energy structures (sort energy ~ 1000). Even though the program generates violations, eliminating these often does not result in a lower energy or more ordered structure. Any suggestions would be much appreciated, thanks.