Ignore:
Timestamp:
Jan 23, 2018 9:51:03 AM (4 years ago)
Author:
vondreele
Message:

implement use of 2-site disordered amino acid residues in proteins:
1.read disordered residues from PDB files - atoms are interleaved in disordered residues
2.draw disordered residues with no "cross" bonds
3.apply residue rigid body to each disordered residue - makes RB entry for each
4.create restraints for disordered residues - bonds, angles, planes, chiral volumes, torsions & Ramachandran restraints

File:
1 edited

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  • trunk/imports/G2phase.py

    r3224 r3239  
    138138                    S[12:17].strip(),Type.strip().capitalize(),'',XYZ[0],XYZ[1],XYZ[2],
    139139                    float(S[55:61]),SytSym,Mult,'I',Uiso,0,0,0,0,0,0]
    140                 if S[16] in [' ','A']:      #remove disorered residues - can't handle them just now
    141                     Atom[3] = Atom[3][:3]
     140                if S[16] in [' ','A','B']:      #remove disorered residues - can't handle them just now
     141#                    Atom[3] = Atom[3][:3]
    142142                    Atom.append(ran.randint(0,sys.maxsize))
    143143                    Atoms.append(Atom)
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