biotite.structure.info.residue

biotite.structure.info.residue(res_name)[source]

Get an atom array, representing the residue with the given name.

This atom array includes proper values for the residue_name, hetero, atom_name, element and charge annotation arrays and bonds and coordinates.

Parameters
res_namestr

The up to 3-letter name of the residue.

Returns
atom_arrayAtomArray

The atom array described by res_name.

Examples

>>> alanine = residue("ALA")
>>> # Atoms and geometry
>>> print(alanine)
            0  ALA N      N        -0.970    0.490    1.500
            0  ALA CA     C         0.260    0.420    0.690
            0  ALA C      C        -0.090    0.020   -0.720
            0  ALA O      O        -1.060   -0.680   -0.920
            0  ALA CB     C         1.200   -0.620    1.300
            0  ALA OXT    O         0.660    0.440   -1.740
            0  ALA H      H        -1.380   -0.420    1.480
            0  ALA H2     H        -0.680    0.660    2.450
            0  ALA HA     H         0.750    1.390    0.680
            0  ALA HB1    H         1.460   -0.330    2.320
            0  ALA HB2    H         0.720   -1.590    1.310
            0  ALA HB3    H         2.110   -0.680    0.700
            0  ALA HXT    H         0.440    0.180   -2.650
>>> # Bonds
>>> print(alanine.atom_name[alanine.bonds.as_array()[:,:2]])
[['N' 'CA']
 ['N' 'H']
 ['N' 'H2']
 ['CA' 'C']
 ['CA' 'CB']
 ['CA' 'HA']
 ['C' 'O']
 ['C' 'OXT']
 ['CB' 'HB1']
 ['CB' 'HB2']
 ['CB' 'HB3']
 ['OXT' 'HXT']]