Re: [ccp4bb] Modified residue list

2011-07-27 Thread Robert Esnouf
Dear Bernhard, Funnily enough we wanted to do precisely that yesterday and the kind folks at the PDBe sent us this csv file (attached, but small). It is the result of a query in the PDBe/chem database of all residues for which the molecule type is amino acid. Other than all the cases you are

[ccp4bb] Modified residue list

2011-07-26 Thread Bernhard Rupp (Hofkristallrat a.D.)
Dear All, Is there a simple way (or already an existing list) to extract/parse from the heterodictionaries or monomer libraries which 3-letter symbols are actually modified standard amino acids (as compared to bona fide ligands, solvent molecules etc)? Thx!! BR

Re: [ccp4bb] Modified residue list

2011-07-26 Thread Nat Echols
On Tue, Jul 26, 2011 at 10:46 AM, Bernhard Rupp (Hofkristallrat a.D.) hofkristall...@gmail.com wrote: Is there a simple way (or already an existing list) to extract/parse from the heterodictionaries or monomer libraries which 3-letter symbols are actually modified standard amino acids (as

Re: [ccp4bb] Modified residue list

2011-07-26 Thread Abhinav Kumar
If you simply want a list of modified residues, here is one that I compiled a while ago. More details on each can be found at LigandExpo. '0CS' = 'ALA', '0NC' = 'ALA', 'AA3' = 'ALA', 'AA4' = 'ALA', 'ABA' = 'ALA', 'AHO' = 'ALA', 'AHP' = 'ALA', 'AIB' = 'ALA', 'ALC' = 'ALA', 'ALM' = 'ALA', 'ALN'

Re: [ccp4bb] Modified residue list

2011-07-26 Thread Ethan Merritt
On Tuesday, July 26, 2011 10:46:34 am Bernhard Rupp (Hofkristallrat a.D.) wrote: Dear All, Is there a simple way (or already an existing list) to extract/parse from the heterodictionaries or monomer libraries which 3-letter symbols are actually modified standard amino acids (as compared to

Re: [ccp4bb] Modified residue list

2011-07-26 Thread Bernhard Rupp (Hofkristallrat a.D.)
: Re: [ccp4bb] Modified residue list On Tuesday, July 26, 2011 10:46:34 am Bernhard Rupp (Hofkristallrat a.D.) wrote: Dear All, Is there a simple way (or already an existing list) to extract/parse from the heterodictionaries or monomer libraries which 3-letter symbols are actually modified