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Re: [modeller_usage] Is it possible to pick all the neigbour residues atoms/residues within mentioned A° of the 'CA' atom is some resudue?
- To: Mahesh Velusamy <vmahesh AT ibab.ac.in>, modeller_usage@listsrv.ucsf.edu
- Subject: Re: [modeller_usage] Is it possible to pick all the neigbour residues atoms/residues within mentioned A° of the 'CA' atom is some resudue?
- From: Modeller Caretaker <modeller-care@ucsf.edu>
- Date: Thu, 23 Jun 2016 16:39:14 -0700
On 6/23/16 1:55 AM, Mahesh Velusamy wrote:
atmsel = mdl.atoms['CA:10'].select_sphere(6.0)
Where, What I have understood is: It picks atoms that comes within
mentioned A° and not all the atoms of matched residues that comes in the
mentioned A°
So, Here I want to know that Is it possible to pick all the neigbour
residues atoms within mentioned A° of the 'CA' atom is some resudue?
Sure, just extend the selection by residue, i.e.
atmsel = mdl.atoms['CA:10'].select_sphere(6.0).by_residue()
This will select all atoms in any residue that has at least one atom
within 6.0 angstroms of your original CA atom.
Ben Webb, Modeller Caretaker
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