Skip to content
Snippets Groups Projects
Commit 73a95017 authored by Studer Gabriel's avatar Studer Gabriel
Browse files

Connect all atoms in the constructed sidechains

parent dfd19806
No related branches found
No related tags found
No related merge requests found
...@@ -233,7 +233,10 @@ def Reconstruct(ent, keep_sidechains = False, build_disulfids = True, ...@@ -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, cystein_rotamers[i][min_index_k].ApplyOnResidue(prot.residues[cystein_indices[i]].handle,
consider_hydrogens=False) consider_hydrogens=False)
cystein_rotamers[j][min_index_l].ApplyOnResidue(prot.residues[cystein_indices[j]].handle, 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 #All cysteins participating in a disulfid bond have been applied to the
#structure and added to the frame. #structure and added to the frame.
...@@ -336,6 +339,7 @@ def Reconstruct(ent, keep_sidechains = False, build_disulfids = True, ...@@ -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): for i,rot_group,sol in zip(residues_with_rotamer_group,rotamer_groups,solution):
try: try:
rot_group[sol].ApplyOnResidue(prot.residues[i].handle,consider_hydrogens=False) rot_group[sol].ApplyOnResidue(prot.residues[i].handle,consider_hydrogens=False)
sidechain.ConnectSidechain(prot.residues[i].handle,rotamer_ids[i])
except: except:
print "there is a backbone atom missing... ",prot.residues[i].GetQualifiedName() print "there is a backbone atom missing... ",prot.residues[i].GetQualifiedName()
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment