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Displaying side-chain rotamers in PyMol

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Displaying side-chain rotamers in PyMol

What is the most elegant way to display rotamers in PyMol?

This is a spin-off from this question.
I have a basic implementation working here. I had the most problems since doing r.pose_from_sequence('Z') was not working.
Any suggestions about improving this are welcome.


def display_rotamers(pose, rotamers,  pymol_mover):

    """Displays al the rotamers (allready built) at a given rotamers.resid()

    using the given pymol_mover


    #there must be a better way to create a one amino acid pose, but I can't find it

    #Problem is with R1A or Z residue. pose_from_sequence does not seem to work

    #doing r.pose_from_sequence('Z') reports that residue can not be found 

    short_pose = r.pose_from_sequence('G', auto_termini=False)

    mut = r.MutateResidue(1 , rotamers.rotamer(1).name3())


    short_pose.copy_segment(1, pose, 1, rotamers.resid())

    old_keep_history = pymol_mover.keep_history()


    #add the rotamers as pymol states. remember the old keep_history setting


    short_pose.pdb_info().name(rotamers.rotamer(1).name1()+str( rotamers.resid()))


    for i in range1(rotamers.num_rotamers()):

        #print rotamers.rotamer(i).chi()









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Wed, 2014-09-24 08:57