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schwede
ProMod3
Commits
73a95017
Commit
73a95017
authored
9 years ago
by
Studer Gabriel
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Connect all atoms in the constructed sidechains
parent
dfd19806
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1 changed file
sidechain/pymod/_reconstruct_sidechains.py
+5
-1
5 additions, 1 deletion
sidechain/pymod/_reconstruct_sidechains.py
with
5 additions
and
1 deletion
sidechain/pymod/_reconstruct_sidechains.py
+
5
−
1
View file @
73a95017
...
@@ -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
()
...
...
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