Re: [PyMOL] states for distance objects

2009-08-17 Thread Kuhn, Bernd
Thanks Warren, However, in my case, I don't want to cycle through distances between the same two atoms but each distance object contains references to different atom pairs. To be more specific, I have a set of ten different protein-ligand interaction types, represented by distance measurements

[PyMOL] Summary of Extracting Amino Acid Sequence from PDB File

2009-08-17 Thread Buz Barstow
Dear All, Thanks to everyone who replied to my query about extracting an amino acid sequence from a PDB file! Here is a summary of responses of my query; 1. Use SwissPDBViewer 2. Use Pymol 1.2 load $TUT/1hpv.pdb save 1hpv.fasta # or by selection save 1hpv_A.fasta, chain A 3. With Phenix

Re: [PyMOL] Summary of Extracting Amino Acid Sequence from PDB File

2009-08-17 Thread David Mathog
Buz Barstow wrote: > Thanks to everyone who replied to my query about extracting an amino > acid sequence from a PDB file! > > Here is a summary of responses of my query; > > 1. Use SwissPDBViewer ... > 6. Use PDBSET (part of CCP4) t_coffee comes with s perl script "unpack_extract_from_pdb".

[PyMOL] coordinate transformation

2009-08-17 Thread Vivek Ranjan
Hello, I am trying to modify dihedral angles of a polymer chain. Once I perform all the required steps, I am able to orient the chain and align the chain along the same axis as the original chain. But unfortunately, pymol moves the chain to a different position. Basically, it changes the coordinat

Re: [PyMOL] coordinate transformation

2009-08-17 Thread Warren DeLano
Vivek, Create a copy of the original chain, modify the chain, and fit the copy to the original. For example # PyMOL 1.2 .pml input fab AAA, orig create copy, orig set_dihedral orig///3/C, orig///4/N, orig///4/CA, orig///4/C, 180 unpick fit origCA, copyCA Cheers, Warren