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Hello, I'm currently working on solving a peptide NMR solution structure using NIH-XPLOR.

I find myself a lot starting with a smaller set of restraints and adding more as structure becomes more clear. Also it happens that restraints are re-assigned and re-calibrated.

I wonder if there is a tool that simplifies management of large restraint lists so that the selected ones could be saved in the NIH-XPLOR distance restraint format? Would be really great to be able to select by residue ranges, etc.


asked Mar 18 '10 at 10:29

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev

updated Mar 19 '10 at 10:45

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I've a simple tcl script which can filter and give you the long range noes only. That script can be easily modified to select particular type of noes (say noes involving 36 or 36-55 etc). Just let me know. I'm sure NMR Structure Bilogy community will be suing similar scripts (perl, awk etc).



answered Apr 02 '10 at 05:45

Ilango's gravatar image


Hey, maybe you can upload it somewhere? for example here you can upload tar file http://nmrwiki.org/wiki/index.php?title=Special:Upload or you can use pastebin or your own blog if you have one, then we'll post a link in your answer. - Evgeny Fadeev (Apr 02 '10 at 06:49)

I've uploaded two files print_lr_noes.tcl.gz & print_sr_noes.tcl.gz. When run this tcl script after unzipping, you have to give 3 arguments (restraint file, start number, end number). print_lr_noes.tcl master_noe.tbl 30 40 will print all the long range noes involving residues in the 30-40 range. - Ilango (Jul 16 '10 at 10:17)

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