Dear Charles and xplor-nih users, I'm using xplor-nih-v2.39 to calculate protein-dna structures based on PRE data collected by EDTA-MN labled DNA sample.
In the first step, the starting structure in standard B-form shape which contains the EDTA-MN labeled THY base was tried to be generated by using mkcoor_dna.inp under eginput/sry directory. But the starting structure can not be generated successfully. The error reports indicated that the EDTA-MN labled THY ( named as TED in nucleic.top) can not be recognized. I also tried to use the script generatedna.inp under tutorial/nmr directory , it gave the same error. Attached are mkcoor_dna.inp and the output file of this script. Would you please give any suggestions to solve the problem or generate the starting structure in B-form containing the EDTA-MN labled THY base? Thanks. Best Changdong
mkcoor_dna.inp
Description: chemical/gamess-input
mkcoor_dna.out
Description: Binary data
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