Re: [ccp4bb] how to swap chain IDs

2020-12-07 Thread Paul Emsley
o see chain A at the beginning, which doesn't happen once the file is converted to cif. Best, Christian *From:* Folmer Fredslund *Subject:* [ccp4bb] how to swap chain IDs *Date:* Monday, December 7, 2020, 19:44 *To:*

Re: [ccp4bb] how to swap chain IDs

2020-12-07 Thread Christian GALICIA
m:* Folmer Fredslund *Subject:* [ccp4bb] how to swap chain IDs *Date:* Monday, December 7, 2020, 19:44 *To:* Christian GALICIA *Cc:* CCP4BB@jiscmail.ac.uk Dear Christian What exactly are you trying to accomplish? I don't quite follow why you would expect the atom positions to change? Unl

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

[ccp4bb] how to swap chain IDs

2020-12-07 Thread Christian GALICIA
Hello, I'm trying to swap the chain IDs of a structure. I tried changing the IDs in coot and with PDBset, both change labels of the chains but not the atom positions nor numbering.Also, after the pdb file is converted to cif for deposition it displays in pymol in the original position making c