Hello 于璐璐-- > > I'm trying to use hydrogen bond constraint in structure > calculation. So I would like to know what the format of the hydrogen > bond constraint。The protein is composed of 5 β。
To aid in getting good hydrogen bond geometry, distance restraints for hydrogen bonds are usually specified in pairs. So, to specify a backbone hydrogen bond between residues 1 and 20, one would have: assign (resid 20 and name N )(resid 1 and name O ) 3.3 0.8 0.2 assign (resid 20 and name HN )(resid 1 and name O ) 2.3 0.8 0.2 I hope this helps. Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
