Hello Adedolapo-- > I am trying to refine a protein structure using PCS restraints. I have the > experimental PCS and initial tensors obtained from paramagpy. I am using a > modified version of the refine.py script fromgb1_rdc but I am running into > some issues with the script. I would appreciate your help in troubleshooting > this. > > However, I got the error message below. The metal has a resid of 77 in the PDB > and the name is Tm. These are also defined in the script as: > metal_id = '77' # sequence number/id for the metal in the PDB file > metal_name = 'Tm' # name of the metal ion in the PDB file > > Traceback (most recent call last):
... > SystemError: xplor-nih error: error reading restraint: selection string > resid 77 and > name Tm selects no atoms I would guess that the TM ion was not read from the input PDB- if it's in the PDB, then there is probably a warning in the output of the Xplor-NIH script about this. You probably want to generate a custom PSF, containing the Tm, anything it is ligated to, along with the protein system. If you supplies more details about the system I should be able to help further. best regards-- 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
