Hi,
I tried using eginput/gb1_rdc/aveStruct.py with a set of pdb files which contained spin labeled residues. This did not work because the spin labeled residues (CYSP) were not recognized. I then added eginput/PSF_generation/cysp.par to toppar/protein-1.0.par and added eginput/PSF_generation/cysp.top to toppar/protein-1.0.top and added CYSP to the residueTypes['prot'] line of python/psfGen.py. Subsequently aveStruct.py seemed to work properly. Are any other modifications required for proper function of aveStruct.py with spin labeled proteins? Jeff Ellena
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