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bond_length_violation/bond_error



	Dear all,

I'm modelling a protein with some additional NMR-restraints for hydrogens.

It does work fine for about half of the models, for the other half I get
very high scores in the MODELLER OBJECTIVE FUNCTION. This is due to 
violations of the bond length potential caused by wrong connections between 
Ns and Hs of an ARG residue (see logfile below), for the models with 
the 'good' scores the connections are OK.  


Any ideas what might mess up the N-H bonds?  



thanks in advance,

ralf



logfile:

<snip>
------------------------------------------------------------------------
Feature 1 : Bond length potential
List of the RVIOL violations larger than :  4.5000
#ICSR RESNO1/2 ATM1/2   INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL  
1 774 53R  53R NH1 HH11  772  773 3.27 1.00  2.27 89.01 1.00  2.27 89.01 
2 775 53R  53R NH1 HH12  772  774 2.57 1.00  1.57 61.57 1.00  1.57 61.57
3 776 53R  53R NH2 HH21  775  776 2.57 1.00  1.57 61.51 1.00  1.57 61.57
4 777 53R  53R NH2 HH22  775  777 3.27 1.00  2.27 89.02 1.00  2.27 89.02
------------------------------------------------------------------------
<snip>





======================================= 
Dr. Ralf Schmid 
Institute of
Cell and Molecular Biology 
The University of Edinburgh King's Buildings
Michael Swann Building 3.14 
Edinburgh EH9 3JR