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
andcharge
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']]
Gallery¶
Docking biotin to streptavidin
Docking biotin to streptavidin
Molecular visualization of caffeine
Molecular visualization of caffeine
Partial charge distribution
Assembly of a straight peptide from sequence
Assembly of a straight peptide from sequence
Creation of an amino acid rotamer library
Creation of an amino acid rotamer library