May 1, 2009

Select the HET Atoms


Want to select small molecules and co-factors? The atoms that aren't part of standard residues, like drugs, cholesterols, Zn atoms, and all else? 
Things like this:

HETATM 2185  O6  MAN A1310      78.725  55.327  98.231  1.00 81.20           O  
HETATM 2186 ZN    ZN A1311      62.745  46.321 102.600  1.00 38.48          ZN  
HETATM 2187 CL    CL A1312      59.817  29.875  99.087  1.00 40.97          CL  
HETATM 2188 CL    CL A1313      41.111  19.647  77.717  1.00 38.39          CL  
HETATM 2189  O   HOH A2001      59.085  17.513  98.258  1.00 65.67           O  
from your PDB file...

Here's how:

1 To select the HET atoms, goto Select--> Select from String. 


2 Under the 'atom' field, type: lambda x: x.hetatm == 1




3 Click 'Add' and your HET atoms will be selected. 


-Jon Huntoon

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