Hi,
After protein interface design some of the residues are showing a significant difference In relative residue energy (difference between control and design in REU) . Therefore I wish to know about the residue pair energies and also the atom interaction that is contributing to the change in the total energy of the designed residue at the interface. I am using the following command line in pyrosetta after loading the PDB by the pose
pyrosetta.toolbox.atom_pair_energy.print_residue_pair_energies (50, pose, sfxn='REF2015', score_type="total_score", threshold=0.0)
pyrosetta.toolbox.atom_pair_energy.print_atom_pair_energy_table (sfxn=' REF2015', score_type="total_score", 50, 55, pose, threshold=0.0)
However it is not working. Kindly let me know if at all I am using the correct syntax and if there is another alternative for the same.
I am getting the following error
pyrosetta.toolbox.atom_pair_energy.print_residue_pair_energies (50, pose, sfxn='REF2015', score_type= 'total_score', threshold=0)
---------------------------------------------------------------------------
AttributeError Traceback (most recent call last)
<ipython-input-29-df17b5b63b20> in <module>()
----> 1 pyrosetta.toolbox.atom_pair_energy.print_residue_pair_energies (50, pose, sfxn='REF2015', score_type= 'total_score', threshold=0)
/usr/local/lib/python2.7/dist-packages/pyrosetta-2017-py2.7-linux-x86_64.egg/pyrosetta/toolbox/atom_pair_energy.pyc in print_residue_pair_energies(res, pose, sfxn, score_type, threshold)
212 """
213 for res_idx, score in _reisude_pair_energies(
--> 214 res, pose, sfxn, score_type, threshold
215 ):
216 print("{0} {1} {2}".format(pose.residue(res_idx).name1(), res_idx, score))
/usr/local/lib/python2.7/dist-packages/pyrosetta-2017-py2.7-linux-x86_64.egg/pyrosetta/toolbox/atom_pair_energy.pyc in _reisude_pair_energies(res, pose, sfxn, score_type, threshold)
170 residue i with the user-specified residue, res.
171 """
--> 172 sfxn.score(pose)
173 for i in range(1, pose.total_residue() + 1):
174 emap = rosetta.core.scoring.EMapVector()
AttributeError: 'str' object has no attribute 'score'
Thanking you