Hello Qianwen-- > > I'm trying to adding a Zn2C2H2 zinc finger in structure calculation. My first > step is deleting specific H atoms in CYS and HIS adding Zn2+ to PDB. > Attachments are the scripts and input and output PDBs. > > I want to delete the HD1 in HIS73 and HE2 in HIS75, because ND1 in HIS73 and > NE2 in HIS75 are coordination atoms. > > But the problems is, HE2 of HIS75 still exsts in output PDB and final > calculations. Please help me check the scripts, if there is problem. >
Please see the attached, slightly modified script, for a fix to your problem. 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
gen.py
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