diff --git a/sidechain/pymod/_reconstruct_sidechains.py b/sidechain/pymod/_reconstruct_sidechains.py index 2fc82977addb81ed388ae3f15076bb286cab26e5..7ec0a9f86f174d5f01f1bb915187173997afa76b 100644 --- a/sidechain/pymod/_reconstruct_sidechains.py +++ b/sidechain/pymod/_reconstruct_sidechains.py @@ -233,7 +233,10 @@ def Reconstruct(ent, keep_sidechains = False, build_disulfids = True, cystein_rotamers[i][min_index_k].ApplyOnResidue(prot.residues[cystein_indices[i]].handle, consider_hydrogens=False) cystein_rotamers[j][min_index_l].ApplyOnResidue(prot.residues[cystein_indices[j]].handle, - consider_hydrogens=False) + consider_hydrogens=False) + sidechain.ConnectSidechain(prot.residues[cystein_indices[i]].handle,sidechain.CYS) + sidechain.ConnectSidechain(prot.residues[cystein_indices[j]].handle,sidechain.CYS) + #All cysteins participating in a disulfid bond have been applied to the #structure and added to the frame. @@ -336,6 +339,7 @@ def Reconstruct(ent, keep_sidechains = False, build_disulfids = True, for i,rot_group,sol in zip(residues_with_rotamer_group,rotamer_groups,solution): try: rot_group[sol].ApplyOnResidue(prot.residues[i].handle,consider_hydrogens=False) + sidechain.ConnectSidechain(prot.residues[i].handle,rotamer_ids[i]) except: print "there is a backbone atom missing... ",prot.residues[i].GetQualifiedName()