Re: [ccp4bb] how to swap chain IDs

2020-12-07 Thread Paul Emsley
Maybe sort_chains(imol) is what you want. Additionally or alternatively, change the order or the SSBOND or LINK header records. HTH. Paul. On 07/12/2020 18:59, Christian GALICIA wrote: Dear Folmer, Thank you for your answer. Only one out several chains is bound to a ligand in the stru

Re: [ccp4bb] how to swap chain IDs

2020-12-07 Thread Christian GALICIA
Dear Folmer, Thank you for your answer. Only one out several chains is bound to a ligand in the structure, the aim is to convert the ligand-bound chain into chain A after suggestion of a reviewer. When I open the pdb file on a text editor I expect this chain to be listed before the other chain

Re: [ccp4bb] how to swap chain IDs

2020-12-07 Thread Folmer Fredslund
Dear Christian What exactly are you trying to accomplish? I don't quite follow why you would expect the atom positions to change? Unless I'm missing something? Also, why would you expect the numbering to change when you edit the chain ID? After CIF conversion: What do you mean by "original posi

Re: [ccp4bb] how to swap chain IDs

2020-12-07 Thread Palm, Gottfried
Hi Christian, couldn't you simply change the position in a text editor after changing chain IDs in coot? Atom IDs should renumber after reading and writing in coot, but conversion to cif will probably ignore the atom IDs anyway.  Greetings   Gottfried On Monday, 07-12-2020 at 19:19 Pavel Afonin

Re: [ccp4bb] how to swap chain IDs

2020-12-07 Thread Pavel Afonine
Hi Christian, you can do it in Phenix PDBTools: GUI->Model Tools-> load files then Options->Other modifications look for Rename chain ID. Pavel On Mon, Dec 7, 2020 at 9:49 AM Christian GALICIA < christian.galicia.diaz.sant...@vub.be> wrote: > Hello, > I'm trying to swap the chain IDs of a struc