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cis proline

Shanyun Lu lusy at lily.lsc.pku.edu.cn
Thu Feb 4 02:30:32 EST 1999


Hi, everyone,
   I am calculated 3D structure of a peptide using X-PLOR3.851 with NMR data. There is a proline in this molecule. According to the 
NOE connection of this proline, it should be a cis proline. But in the resulted structures, this proline is trans with big NOE violations. 
   Could anyone tell me how to deal with this problem? I think the parameter file toph19.pep or toph19.pro or topology file topallhdg.pro should be modified. Is it right? How to do?

thanks

Department of Biochemistry and Molecular Biology
Peking University
Beijing, China

shanyun lu



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