Hi XPLOR Staff, I have a question regarding refining against RDCs in XPLOR-NIH. The software has been running error-free for me, but I'm noticing the orientation tensor pseudoatom is not being placed where I'm expecting it to go. I'm refining an axially symmetric 11-mer and fixing the rhombicity at 0 while letting Da vary. I'm expecting the tensor pseudoatom to be in the center of the protein with the z-component in the same direction as the axis of symmetry. I get this result when calculating RDC values using the Bax group's DC server tool. However, the output files generated after an XPLOR refinement have the pseudoatom placed outside of the protein ring.
Is there a function that lets me have some control over where the pseudoatom goes? If not, how can I configure my code and/or input files to get the tensor where it should be going? I've experimented with the alignTensorToZ function, but still get the same result. Thanks! Let me know what snippets of my script, if any, will help with troubleshooting. -CJ ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
