Hi All, I am trying to add MTSL paramagnetic probe in a membrane protein using xplor. I modified the addAtoms.py file with my protein sequence and my original structure (start.pdb) at proper places. I used CYSP as the MTSL probe at the desired position (as suggested in the tutorials) in the protein sequence. When I executed the command "xplor -py addAtoms.py" , it seems working and new.pdb and new.psf files are generated with MTSL labeled at proper position in the protein sequence. When I compare the new.pdb with start.pdb, it seems that the structure is distorted (alpha helix to random coil). I used cysp.top and cysp.par as topology and parameter files. I am not sure whether I am doing something wrong while modifying the addAtoms.py file or I need to use other top and par files as well. I checked with the tutorial file and it works fine as expected. Any suggestion to fix this problem would be highly appreciated. thanks Indra
Sincerely, Indra Dev Sahu, Ph. D. Dept. of Chemistry and Biochemistry Miami University, Oxford, OH Tel: 513-529-4703 (Lab) Cell: 518-253-0265 Email: sahuid at muohio.edu
