@TOME V2.3
(Nov 2016)
Ref.
-
-
Doc.
Global output mode :
Sort entries by :
Atome Result
Tools Result
PDB occurence
Core Structure Cluster
Sequence Color type :
Secondary Structure
Hydrophobicity
Disulfide Bonds
TCoffee Identity Score
Uniprot annotation
Core Structure Cluster
Contacts with Ligands
Show alignment :
Atome selection
All alignments
Only Template with Ligand
Column output:
Score:
Atome Rank Value
Tools Score
Hide column
Alignment:
Sequence Identity (%)
Tcoffee Alignment Score
Hide column
3D Common Core:
Tito PKB Score
Verify3D Score
QMean Score
Hide column
Structural Clustering:
Cluster Num
3D-Jury Struct. Score
Hide column
Modeller Result :
Model Rank
QMean Score
Dfire Score
Dope Score
Errat Score
Verify3D Score
Modeller Score
Hide column
Complexes Modeling
Show Ligands of Templates
Complexes Affinity Score
Main Binding Site Identity
Hide column
Templates Information:
Uniprot entry
Cath class
Scop class
Smart class
Prosite class
Pfam class
EC Number
Taxonomy
Experiment Method
Hide column
Sequence & Result Tab:
PDB Template Sequence
Complexes Tab
Values color: [
Good
|
Correct
|
Middling
|
Bad
]
Sequence color :
Mutated
Helix
Strand
Conserved
Query sequence : AGTR2_HUMAN: (2016-01-09 )
MKGNSTLATTSKNITSGLHFGLVNISGNNESTLNCSQKPSDKHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKGPKKVSSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDRYQSVIYPFLSQRRNPWQASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNSYGKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFRVPITWLQGKRESMSCRKSSSLREMETFVS
Atome Classification :
(20 SA)
.........10........20........30........--40......--...--50........60........70........80........90....-....100.......110.......120.......130.......140.......150-..-.....160......-..170.......180----......-..190.......200........210......--.220.......230---.......----.240------------------------------------------------.-------------------------------------.----------------------------------------.---------------------------------------------------------------------------------------------------------------------------------------------------------------..---..250-----.........260.......270----.......280..--..-.-..290.......300.......--310.......320......-.330.......340.......350.......360.-------------------------------------------------------------------------------------
(Atome)
(Ident)
(Tito)
(Num)
(Ligand)
(Uniprot)
MKGNS
T
L
A
TTSKNITSG
L
H
F
G
L
V
N
ISGNNES
T
L
NCSQKP--S-DKHL
D
A
--
I
P
I
--
L
Y
Y
I
I
F
V
I
G
F
L
V
N
I
V
V
V
T
L
F
C
CQKGPKK
V
S
S
I
Y
I
F
N
L
A
V
A
D
L
L
L
L
A
-
T
L
P
L
W
A
T
Y
Y
S
Y
R
Y
D
W
L
F
G
P
V
M
C
K
V
F
G
S
F
L
T
L
N
M
F
A
S
I
F
F
I
T
CM
S
V
D
R
Y
Q
S
V
I
Y
P
F
L
S
-QR-RNPWQA
S
-
Y
I
V
P
L
V
-
W
C
M
A
C
L
S
SL
P
T
F
Y
F
-----RDV
R
T
I
-
E
Y
LGV
N
A
C
I
MAF
P
-
P
E
K
Y
A
Q
W
S
A
G
I
A
L
M
K
N
I
L
--
G
F
I
I
P
L
I
F
I
A
T
C
Y
----
F
G
I
R
K
H
L
----
L
KTN------------------------------------------------S-------------------------------------Y----------------------------------------G---------------------------------------------------------------------------------------------------------------------------------------------------------------KN---RI
T
-------
R
D
Q
V
L
K
M
A
A
A
V
V
L
A
F
I
I
C
W
L
P
F
----
H
V
L
T
F
L
D
A
L
A
W
M
--
G
V
-I-NS
C
E
V
I
A
V
I
D
L
A
L
P
F
A
I
L
L
G
F
T
--
N
S
C
V
N
P
F
L
Y
C
FVG
N
R
F
Q
Q
K
-
L
R
S
V
F
R
VP
I
T
W
LQGK
R
E
S
MSCRKSS
S
L
R
E
M
E
T
FVS-------------------------------------------------------------------------------------
6
PsiBlast_PDB
89.66
25%
-165
- C4 -
4MBS
8
CCR5_HUMAN (first)
A:
[21-366]
----------------------------------
P
C
Q
K
I
--
N
-
V
K
Q
I
A
A
R
L
L
P
P
--
L
Y
S
L
V
F
I
F
G
F
V
G
N
M
L
V
I
L
I
L
I
N
Y
K
R
L
K
S
M
T
D
I
Y
L
L
N
L
A
I
S
D
L
F
F
L
L
-
T
V
P
F
W
A
H
Y
A
A
A
Q
W
D
--
F
G
N
T
M
C
Q
L
L
T
G
L
Y
F
I
G
F
F
S
G
I
F
F
I
I
L
L
T
I
D
R
Y
L
A
V
V
H
A
V
F
A
-
L
K
-
A
R
T
V
T
F
G
-
V
V
T
S
V
I
T
W
V
V
A
V
F
A
S
L
P
N
I
I
F
-------
T
R
S
Q
-
K
E
G
L
H
Y
T
C
S
S
H
F
P
-
Y
S
Q
Y
Q
F
W
K
N
F
Q
T
L
K
I
V
I
L
--
G
L
V
L
P
L
L
V
M
V
I
C
Y
----
S
G
I
L
K
T
L
----
L
R
M
K
------------------------------------------------
K
-------------------------------------
Y
T
C
TVCG
Y
I
Y
N
PEDGDPDNGVNPGTDFKDIPDDWVCPLCGV
G
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
Q
F
E
E
V
E
E
EK
K
R
H
R
D
V
R
L
I
F
T
I
M
I
V
Y
F
L
F
W
A
P
Y
----
N
I
V
L
L
L
N
T
F
Q
E
F
--
F
G
-
L
-
N
N
C
S
S
S
N
R
L
D
Q
A
M
Q
V
T
E
T
L
G
M
T
--
H
C
C
I
N
P
I
I
Y
A
F
V
G
E
E
F
R
N
Y
-
L
L
V
F
F
Q
------------------------------------------------------------------------------------------------------------------
50
Fugue
89.13
28%
-164
- C4 -
4XNV
15
P2RY1_HUMAN (first)
A:
[38-382]
-------------------------------
S
F
K
C
A
L
T
K
--
T
-
G
F
Q
F
Y
Y
--
L
P
A
--
V
Y
I
L
V
F
I
I
G
F
L
G
N
S
V
A
I
W
M
F
V
F
H
M
K
P
W
S
G
I
S
V
Y
M
F
N
L
A
L
A
D
F
L
Y
V
L
-
T
L
P
A
L
I
F
Y
Y
F
N
K
T
D
W
I
F
G
D
A
M
C
K
L
Q
R
F
I
F
H
V
N
L
Y
G
S
I
L
F
L
T
C
I
S
A
H
R
Y
S
G
V
V
Y
P
K
S
L
-
G
R
-
L
K
K
K
N
A
I
-
C
I
S
V
L
V
-
W
L
I
V
V
V
A
I
S
P
I
L
F
Y
-----
S
G
T
G
V
R
-
K
N
-
K
T
I
T
C
Y
D
T
T
S
-
D
E
Y
L
R
S
Y
F
I
Y
S
M
C
T
T
V
A
M
---
F
C
V
P
L
V
L
I
L
G
C
Y
----
G
L
I
V
R
A
L
----
I
Y
K
M
------------------------------------------------
K
K
Y
T
C
TVCG
Y
I
Y
N
PEDGDPDNGVNPGTDFKDIVCPLCG
V
----------------------------------------
G
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
Q
F
E
E
V
EE
P
L
-
R
R
K
S
I
Y
L
V
I
I
V
L
T
V
F
A
V
S
Y
I
P
F
----
H
V
M
K
T
M
N
L
R
A
R
L
DF
Q
T
-
P
-
A
M
C
A
F
N
D
R
V
Y
A
T
Y
Q
V
T
R
G
L
A
S
L
--
N
S
C
V
N
P
I
L
Y
F
L
A
G
D
T
F
R
R
R
-------------------------------------------------------------------------------------------------------------------------
10
PsiBlast_PDB
85.40
25%
-154
- C4 -
4XNV
15
P2RY1_HUMAN (first)
A:
[38-382]
-------------------------------
S
F
K
C
A
L
T
K
--
T
-
G
F
Q
F
Y
Y
--
L
P
A
--
V
Y
I
L
V
F
I
I
G
F
L
G
N
S
V
A
I
W
M
F
V
F
H
M
K
P
W
S
G
I
S
V
Y
M
F
N
L
A
L
A
D
F
L
Y
V
L
-
T
L
P
A
L
I
F
Y
Y
F
N
K
T
D
W
I
F
G
D
A
M
C
K
L
Q
R
F
I
F
H
V
N
L
Y
G
S
I
L
F
L
T
C
I
S
A
H
R
Y
S
G
V
V
Y
P
-
K
S
L
G
R
-
L
K
K
K
N
A
I
-
C
I
S
V
L
V
-
W
L
I
V
V
V
A
I
S
P
I
L
F
Y
S
G
T
G
V
R
K
N
K
T
I
-
T
C
Y
D
T
T
S
--------
D
E
Y
L
R
S
Y
F
I
Y
S
M
C
T
T
V
A
--
M
F
C
V
P
L
V
L
I
L
G
C
Y
G
---
L
I
V
R
A
L
I
----
Y
K
M
K
------------------------------------------------
K
-------------------------------------
Y
T
C
TVCG
Y
I
Y
N
PEDGDPDNGVNPGTDFKDIVCPLCGV----
G
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
Q
F
E
E
V
EE
P
L
-
R
R
K
S
I
Y
L
V
I
I
V
L
T
V
F
A
V
S
Y
I
P
F
----
H
V
M
K
T
M
N
L
R
A
R
L
--
D
F
-
Q
-
T
P
A
M
C
A
F
N
D
R
V
Y
A
T
Y
Q
V
T
R
G
L
A
S
L
N
S
C
V
N
P
I
L
Y
F
L
A
G
D
T
F
R
R
R
-------------------------------------------------------------------------------------------------------------------------
33
HHSearch
85.24
28%
-167
- C4 -
3ODU
6
CXCR4_HUMAN (first)
A:
[48-497]
----------------------------------------------
K
I
F
--
L
P
T
--
I
Y
S
I
I
F
L
T
G
I
V
G
N
G
L
V
I
L
V
M
G
Y
Q
K
K
L
R
S
M
T
D
K
Y
R
L
H
L
S
V
A
D
L
L
F
V
I
-
T
L
P
F
W
A
V
D
A
V
--
A
N
W
Y
F
G
N
F
L
C
K
A
V
H
V
I
Y
T
V
N
L
Y
S
S
V
W
I
L
A
F
I
S
L
D
R
Y
L
A
I
V
H
A
T
N
S
-
Q
R
P
R
K
L
L
A
E
K
-
V
V
Y
V
G
V
-
W
I
P
A
L
L
L
T
I
P
D
F
I
F
-----
A
N
V
S
E
---
A
D
D
R
Y
I
C
D
R
F
Y
P
-
N
D
---
L
W
V
V
V
F
Q
F
Q
H
I
M
V
--
G
L
I
L
P
G
I
V
I
L
S
C
Y
----
C
I
I
I
S
K
L
----
S
H
S
G
------------------------------------------------
S
-------------------------------------
N
----------------------------------------
I
F
E
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
TEG
Y
Y
T
I
GIGHLLTKSPS
L
N
A
A
K
S
E
L
D
K
A
IGRNTNGVIT
K
D
E
A
E
K
L
F
N
Q
D
V
D
A
A
V
R
G
I
L
R
NAKLK
P
V
Y
D
S
LD
A
V
R
R
A
A
L
I
N
M
V
F
Q
MG
E
T
G
V
A
G
F
T
N
S
L
R
M
L
Q
Q
KRW
D
E
A
A
V
N
L
A
K
S
R
W
Y
N
Q
T
P
N
R
A
K
R
V
I
T
T
F
R
TGTWDAYG
S
K
---
G
H
Q
-------
K
R
K
A
L
K
T
T
V
I
L
I
L
A
F
F
A
C
W
L
P
Y
----
Y
I
G
I
S
I
D
S
F
I
L
L
--
E
I
-
I
K
Q
G
C
E
F
E
N
T
V
H
K
W
I
S
I
T
E
A
L
A
F
F
--
H
C
C
L
N
P
I
L
Y
A
F
L
G
A
K
F
K
T
S
-
A
Q
H
A
L
T
S
G
R
P
L
E
V
L
F
Q
--------------------------------------------------------------------------------------------------------
23
PsiBlast_CBE
84.63
31%
-166
- C4 -
4EA3
3
OPRX_HUMAN
B:
[131-406]
--------------------------------------------------------
L
Y
L
A
V
C
V
G
G
L
L
G
N
C
L
V
M
Y
V
I
L
R
H
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
T
L
V
L
L
-
T
L
P
F
Q
G
T
D
I
L
L
G
F
-
W
P
F
G
N
A
L
C
K
T
V
I
A
I
D
Y
Y
N
M
F
T
S
T
F
T
L
T
A
M
S
V
D
R
Y
V
A
I
C
H
P
I
R
A
L
D
V
-
R
T
S
S
K
A
Q
-
A
V
N
V
A
I
-
W
A
L
A
S
V
V
G
V
P
V
A
I
M
-----
G
S
A
-------
E
I
E
-
C
L
V
E
I
P
T
P
Q
D
Y
--
W
G
P
V
F
A
I
C
I
F
L
F
--
S
F
I
V
P
V
L
V
I
S
V
C
Y
----
S
L
M
I
R
R
L
---------------------------------------------------------------------------------------------------------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
N
L
-------
R
-
R
I
T
R
L
V
L
V
V
V
A
V
F
V
G
C
W
T
P
V
----
Q
V
F
V
L
A
Q
G
L
-----
G
V
-
Q
-
P
S
S
E
T
A
V
A
I
---
L
R
F
C
T
A
L
G
Y
V
--
N
S
C
L
N
P
I
L
Y
A
F
L
D
E
N
F
K
A
C
-
F
R
K
F
--------------------------------------------------------------------------------------------------------------------
11
PsiBlast_PDB
84.13
25%
-148
- C4 -
4XNW
2
RUBR_CLOPA
A:
[37-382]
------------------------------
S
S
F
K
C
A
L
T
K
--
T
-
G
F
Q
F
Y
Y
--
L
P
A
--
V
Y
I
L
V
F
I
I
G
F
L
G
N
S
V
A
I
W
M
F
V
F
H
M
K
P
W
S
G
I
S
V
Y
M
F
N
L
A
L
A
D
F
L
Y
V
L
-
T
L
P
A
L
I
F
Y
Y
F
N
K
T
D
W
I
F
G
D
A
M
C
K
L
Q
R
F
I
F
H
V
N
L
Y
G
S
I
L
F
L
T
C
I
S
A
H
R
Y
S
G
V
V
Y
P
L
K
S
L
G
R
-
L
K
K
K
N
A
I
-
C
I
S
V
L
V
-
W
L
I
V
V
V
A
I
S
P
I
L
F
Y
S
G
T
G
V
R
K
N
K
T
I
-
T
C
Y
D
T
T
S
--------
D
E
Y
L
R
S
Y
F
I
Y
S
M
C
T
T
V
A
--
M
F
C
V
P
L
V
L
I
L
G
C
Y
G
---
L
I
V
R
A
L
I
----
Y
K
M
K
------------------------------------------------
K
-------------------------------------
Y
T
C
TVCG
Y
I
Y
N
PEDGDPDNGVNPGTDFKDIPDDWVCPLCGV
G
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
Q
F
E
E
V
EE
P
L
-
R
R
K
S
I
Y
L
V
I
I
V
L
T
V
F
A
V
S
Y
I
P
F
----
H
V
M
K
T
M
N
L
R
A
R
L
--
D
F
-
Q
-
T
P
A
M
C
A
F
N
D
R
V
Y
A
T
Y
Q
V
T
R
G
L
A
S
L
N
S
C
V
N
P
I
L
Y
F
L
A
G
D
T
F
R
R
R
-------------------------------------------------------------------------------------------------------------------------
9
PsiBlast_PDB
82.44
31%
-169
- C4 -
4EA3
3
C562_ECOLX (first)
A:
[131-405]
--------------------------------------------------------
L
Y
L
A
V
C
V
G
G
L
L
G
N
C
L
V
M
Y
V
I
L
R
H
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
T
L
V
L
L
-
T
L
P
F
Q
G
T
D
I
L
L
G
F
-
W
P
F
G
N
A
L
C
K
T
V
I
A
I
D
Y
Y
N
M
F
T
S
T
F
T
L
T
A
M
S
V
D
R
Y
V
A
I
C
H
P
--------
T
S
S
K
A
Q
-
A
V
N
V
A
I
-
W
A
L
A
S
V
V
G
V
P
V
A
I
M
-----
G
S
A
Q
-
V
-
E
D
E
E
I
E
-
C
L
V
E
I
P
T
P
Q
D
Y
--
W
G
P
V
F
A
I
C
I
F
L
F
--
S
F
I
V
P
V
L
V
I
S
V
C
Y
----
S
L
M
I
R
R
L
RGVR
L
L
S
G
------------------------------------------------
S
-------------------------------------
R
----------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
N
L
-------
R
-
R
I
T
R
L
V
L
V
V
V
A
V
F
V
G
C
W
T
P
V
----
Q
V
F
V
L
A
Q
G
L
-----
G
V
-
Q
-
P
S
S
E
T
A
V
A
I
---
L
R
F
C
T
A
L
G
Y
V
--
N
S
C
L
N
P
I
L
Y
A
F
L
D
E
N
F
K
A
C
-
F
R
----------------------------------------------------------------------------------------------------------------------
2
PsiBlast_PDB
82.36
32%
-174
- C4 -
4XT3
2
US28_HCMVA
A:
[47-311]
--------------------------------------------------------
L
Y
G
V
V
F
L
F
G
S
I
G
N
F
L
V
I
F
T
I
T
W
R
R
R
I
Q
C
S
G
D
V
Y
F
I
N
L
A
A
A
D
L
L
F
V
C
-
T
L
P
L
W
M
Q
Y
L
L
D
H
-----
A
S
V
P
C
T
L
L
T
A
C
F
Y
V
A
M
F
A
S
L
C
F
I
T
E
I
A
L
D
R
Y
Y
A
I
V
Y
---
M
-
R
Y
-
R
P
V
K
Q
A
C
-
L
F
S
I
F
W
-
W
I
F
A
V
I
I
A
I
P
H
F
M
V
-----
V
T
K
K
D
-------
N
Q
C
M
T
D
Y
----
D
Y
L
E
V
S
Y
P
I
I
L
N
V
E
L
M
L
G
A
F
V
I
P
L
S
V
I
S
Y
C
Y
----
Y
R
I
S
R
I
V
----
A
V
S
Q
------------------------------------------------
S
-------------------------------------
R
----------------------------------------
H
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
G
---
R
I
V
-------
R
-----
V
L
I
A
V
V
L
V
F
I
I
F
W
L
P
Y
----
H
L
T
L
F
V
D
T
L
K
L
L
--
K
W
-
I
S
S
S
C
E
F
E
R
S
L
K
R
A
L
I
L
T
E
S
L
A
F
C
--
H
C
C
L
N
P
L
L
Y
V
F
V
G
T
K
F
R
Q
E
-
L
H
C
L
L
A
E
-----------------------------------------------------------------------------------------------------------------
5
PsiBlast_PDB
82.20
32%
-163
- C4 -
4RWD
6
C562_ECOLX (first)
A:
[124-406]
------------------------------------------------
A
--
I
T
A
--
L
Y
S
A
V
C
A
V
G
L
L
G
N
V
L
V
M
F
G
I
V
R
Y
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
A
L
A
T
S
-
T
L
P
F
Q
S
A
K
Y
L
M
E
T
-
W
P
F
G
E
L
L
C
K
A
V
L
S
I
D
Y
Y
N
M
F
T
S
I
F
T
L
T
M
M
S
V
D
R
Y
I
A
V
C
H
P
V
K
A
L
D
F
-
R
T
P
A
K
A
K
-
L
I
N
I
C
I
-
W
V
L
A
S
G
V
G
V
P
I
M
V
M
-----
A
V
T
R
P
R
-
D
--
G
A
V
V
C
M
L
Q
F
P
-
S
P
S
W
-
Y
W
D
T
V
T
K
I
C
V
F
L
F
--
A
F
V
V
P
I
L
I
I
T
V
C
Y
G
L
M
L
L
R
L
R
S
V
R
----
L
L
S
G
------------------------------------------------
S
-------------------------------------
K
----------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
S
L
-------
R
-
R
I
T
R
M
V
L
V
V
V
G
A
F
V
V
C
W
A
P
I
----
H
I
F
V
I
V
----
W
T
--
L
V
D
I
-
D
R
R
D
P
L
V
V
A
--
A
L
H
L
C
I
A
L
G
Y
A
--
N
S
S
L
N
P
V
L
Y
A
F
L
D
E
N
F
K
R
C
-
F
R
Q
L
C
-------------------------------------------------------------------------------------------------------------------
4
PsiBlast_PDB
81.77
32%
-171
- C4 -
4RWA
2
C562_ECOLX (first)
A:
[124-406]
------------------------------------------------
A
--
I
T
A
--
L
Y
S
A
V
C
A
V
G
L
L
G
N
V
L
V
M
F
G
I
V
R
Y
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
A
L
A
T
S
-
T
L
P
F
Q
S
A
K
Y
L
M
E
T
-
W
P
F
G
E
L
L
C
K
A
V
L
S
I
D
Y
Y
N
M
F
T
S
I
F
T
L
T
M
M
S
V
D
R
Y
I
A
V
C
H
P
V
K
A
L
D
F
-
R
T
P
A
K
A
K
-
L
I
N
I
C
I
-
W
V
L
A
S
G
V
G
V
P
I
M
V
M
-----
A
V
T
R
P
R
-
D
--
G
A
V
V
C
M
L
Q
F
P
-
S
P
S
W
-
Y
W
D
T
V
T
K
I
C
V
F
L
F
--
A
F
V
V
P
I
L
I
I
T
V
C
Y
G
L
M
L
L
-------------
G
------------------------------------------------
S
-------------------------------------
K
----------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
S
L
-------
R
-
R
I
T
R
M
V
L
V
V
V
G
A
F
V
V
C
W
A
P
I
----
H
I
F
V
I
V
----
W
T
--
L
V
D
I
-
D
R
R
D
P
L
V
V
A
--
A
L
H
L
C
I
A
L
G
Y
A
--
N
S
S
L
N
P
V
L
Y
A
F
L
D
E
N
F
K
R
C
-
F
R
Q
L
C
-------------------------------------------------------------------------------------------------------------------
21
PsiBlast_CBE
81.65
32%
-163
- C4 -
4RWD
5
C562_ECOLX (first)
B:
[124-405]
------------------------------------------------
A
--
I
T
A
--
L
Y
S
A
V
C
A
V
G
L
L
G
N
V
L
V
M
F
G
I
V
R
Y
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
A
L
A
T
S
-
T
L
P
F
Q
S
A
K
Y
L
M
E
T
-
W
P
F
G
E
L
L
C
K
A
V
L
S
I
D
Y
Y
N
M
F
T
S
I
F
T
L
T
M
M
S
V
D
R
Y
I
A
V
C
H
P
V
K
A
L
D
F
-
R
T
P
A
K
A
K
-
L
I
N
I
C
I
-
W
V
L
A
S
G
V
G
V
P
I
M
V
M
-----
A
V
T
R
P
R
-
D
--
G
A
V
V
C
M
L
Q
F
P
-
S
P
S
W
-
Y
W
D
T
V
T
K
I
C
V
F
L
F
--
A
F
V
V
P
I
L
I
I
T
V
C
Y
GLML
L
R
L
R
S
V
R
----
L
L
S
G
------------------------------------------------
S
-------------------------------------
K
----------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
S
L
-------
R
-
R
I
T
R
M
V
L
V
V
V
G
A
F
V
V
C
W
A
P
I
----
H
I
F
V
I
V
----
W
T
--
L
V
D
I
-
D
R
R
D
P
L
V
V
A
--
A
L
H
L
C
I
A
L
G
Y
A
--
N
S
S
L
N
P
V
L
Y
A
F
L
D
E
N
F
K
R
C
-
F
R
Q
L
--------------------------------------------------------------------------------------------------------------------
35
HHSearch
81.61
23%
-154
* C4 *
3RZE
5
ENLYS_BPT4 (first)
A:
[12-443]
----------------------------------------------------
V
V
--
V
L
S
T
I
C
L
V
T
V
G
L
N
L
L
V
L
Y
A
V
R
S
E
R
K
L
H
T
V
G
N
L
Y
I
V
S
L
S
V
A
D
L
I
V
G
A
V
V
M
P
M
N
I
L
Y
L
-
L
M
S
K
W
S
L
G
R
P
L
C
L
F
W
L
S
M
D
Y
V
A
S
T
A
S
I
F
S
V
F
I
L
C
I
D
R
Y
R
S
V
Q
Q
P
L
R
Y
-
L
K
Y
R
T
K
T
R
A
S
-
A
T
I
L
G
A
-
W
F
L
S
F
L
W
V
I
P
I
L
G
W
-----
N
H
-------
R
R
E
D
K
C
E
T
D
F
Y
-
D
V
------
T
W
F
K
V
M
T
A
I
I
--
N
F
Y
L
P
T
L
L
M
L
W
F
Y
----
A
K
I
Y
K
A
V
----
R
Q
H
C
------------------------------------------------
N
-------------------------------------
I
----------------------------------------
F
E
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
TEG
Y
Y
T
I
G
IGHLLTKSPS
L
N
A
A
K
S
E
L
D
K
A
I
GRNTNGVIT
K
D
E
A
E
K
L
F
N
Q
D
V
D
A
A
V
R
G
I
L
R
NAKL
K
P
V
Y
D
S
LD
A
V
R
R
A
A
L
I
N
M
V
F
Q
MG
E
T
G
V
A
G
F
T
N
S
L
R
M
L
Q
Q
KR
W
D
E
A
A
V
N
L
A
K
S
R
W
Y
N
Q
T
P
N
R
A
K
R
V
I
T
T
F
R
TGTWDAY--
L
H
---
M
N
R
-------
E
R
K
A
A
K
Q
L
G
F
I
M
A
A
F
I
L
C
W
I
P
Y
----
F
I
F
F
M
V
I
A
F
C
K
N
---------
C
C
----
N
E
H
L
H
M
F
T
I
W
L
G
Y
I
--
N
S
T
L
N
P
L
I
Y
P
L
C
N
E
N
F
K
K
T
-
F
K
R
I
L
H
I
-----------------------------------------------------------------------------------------------------------------
32
HHSearch
81.27
21%
-159
- C4 -
3UON
4
ACM2_HUMAN (first)
A:
[25-457]
------------------------------------------------
F
--
I
V
L
--
V
A
G
S
L
S
L
V
T
I
I
G
N
I
L
V
M
V
S
I
K
V
N
R
H
L
Q
T
V
N
N
Y
F
L
F
S
L
A
C
A
D
L
I
I
G
V
F
S
M
N
L
Y
T
L
-
Y
T
V
I
G
Y
W
P
L
G
P
V
V
C
D
L
W
L
A
L
D
Y
V
V
S
N
A
S
V
M
N
L
L
I
I
S
F
D
R
Y
F
C
V
T
K
P
L
T
Y
-
P
V
K
R
T
T
K
M
A
G
-
M
M
I
A
A
A
-
W
V
L
S
F
I
L
W
A
P
A
I
L
F
-----
W
Q
F
I
V
G
V
R
T
V
E
D
G
E
C
Y
I
Q
F
F
-
S
N
------
A
A
V
T
F
G
T
A
I
A
--
A
F
Y
L
P
V
I
I
M
T
V
L
Y
----
W
H
I
S
R
A
S
----
K
S
R
I
------------------------------------------------
N
-------------------------------------
I
----------------------------------------
F
E
M
L
R
I
D
EGLRL
K
I
Y
K
D
TEG
Y
Y
T
I
GIGHLLTKSPS
L
N
A
A
K
S
E
L
D
K
A
I
GRNTNGVIT
K
D
E
A
E
K
L
F
N
Q
D
V
D
A
A
V
R
G
I
L
R
NAKL
K
P
V
Y
D
S
LD
A
V
R
R
A
A
L
I
N
M
V
F
Q
MG
E
T
G
V
A
G
F
T
N
S
L
R
M
L
Q
Q
KR
W
D
E
A
A
V
N
L
A
K
S
R
W
Y
N
Q
T
P
N
R
A
K
R
V
I
T
T
F
R
TGTWDAY--
P
P
---
P
S
R
-------
E
K
K
V
T
R
T
I
L
A
I
L
L
A
F
I
I
T
W
A
P
Y
----
N
V
M
V
L
I
N
T
F
C
A
P
---------
C
----
I
P
N
T
V
W
T
I
G
Y
W
L
C
Y
I
--
N
S
T
I
N
P
A
C
Y
A
L
C
N
A
T
F
K
K
T
-
F
K
H
L
L
M
------------------------------------------------------------------------------------------------------------------
3
PsiBlast_PDB
81.06
32%
-165
- C4 -
4N6H
23
C562_ECOLX (first)
A:
[127-412]
------------------------------------------------
A
--
I
T
A
--
L
Y
S
A
V
C
A
V
G
L
L
G
N
V
L
V
M
F
G
I
V
R
Y
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
A
L
A
T
S
-
T
L
P
F
Q
S
A
K
Y
L
M
E
T
-
W
P
F
G
E
L
L
C
K
A
V
L
S
I
D
Y
Y
N
M
F
T
S
I
F
T
L
T
M
M
S
V
D
R
Y
I
A
V
C
H
P
V
K
A
L
D
F
-
R
T
P
A
K
A
K
-
L
I
N
I
C
I
-
W
V
L
A
S
G
V
G
V
P
I
M
V
M
-----
A
V
T
R
P
R
-
D
--
G
A
V
V
C
M
L
Q
F
P
-
S
P
S
W
-
Y
W
D
T
V
T
K
I
C
V
F
L
F
--
A
F
V
V
P
I
L
I
I
T
V
C
Y
G
L
M
L
L
R
L
R
S
V
R
----
L
L
S
G
------------------------------------------------
S
-------------------------------------
K
----------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
S
L
-------
R
-
R
I
T
R
M
V
L
V
V
V
G
A
F
V
V
C
W
A
P
I
----
H
I
F
V
I
V
----
W
T
--
L
V
D
I
-
D
R
R
D
P
L
V
V
A
--
A
L
H
L
C
I
A
L
G
Y
A
--
N
S
S
L
N
P
V
L
Y
A
F
L
D
E
N
F
K
R
C
-
F
R
Q
L
C
R
K
P
C
G
--------------------------------------------------------------------------------------------------------------
22
PsiBlast_CBE
80.44
32%
-170
- C4 -
4RWA
1
C562_ECOLX (first)
B:
[124-403]
------------------------------------------------
A
--
I
T
A
--
L
Y
S
A
V
C
A
V
G
L
L
G
N
V
L
V
M
F
G
I
V
R
Y
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
A
L
A
T
S
-
T
L
P
F
Q
S
A
K
Y
L
M
E
T
-
W
P
F
G
E
L
L
C
K
A
V
L
S
I
D
Y
Y
N
M
F
T
S
I
F
T
L
T
M
M
S
V
D
R
Y
I
A
V
C
H
P
V
K
A
L
D
F
-
R
T
P
A
K
A
K
-
L
I
N
I
C
I
-
W
V
L
A
S
G
V
G
V
P
I
M
V
M
-----
A
V
T
R
P
R
-
D
--
G
A
V
V
C
M
L
Q
F
P
-
S
P
S
W
-
Y
W
D
T
V
T
K
I
C
V
F
L
F
--
A
F
V
V
P
I
L
I
I
T
V
C
Y
G
L
M
L
L
R
------------
G
------------------------------------------------
S
-------------------------------------
K
----------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
S
L
-------
R
-
R
I
T
R
M
V
L
V
V
V
G
A
F
V
V
C
W
A
P
I
----
H
I
F
V
I
V
----
W
T
--
L
V
D
I
-
D
R
R
D
P
L
V
V
A
--
A
L
H
L
C
I
A
L
G
Y
A
--
N
S
S
L
N
P
V
L
Y
A
F
L
D
E
N
F
K
R
C
-
F
R
----------------------------------------------------------------------------------------------------------------------
8
PsiBlast_PDB
80.29
31%
-160
- C4 -
5C1M
7
?
A:
[8-294]
------------------------------------
Q
T
G
--
S
-
P
S
M
V
T
A
--
I
T
I
M
A
L
Y
S
I
V
C
V
V
G
L
F
G
N
F
L
V
M
Y
V
I
V
R
Y
T
K
M
K
T
A
T
N
I
Y
I
F
N
L
A
L
A
D
A
L
A
T
S
-
T
L
P
F
Q
S
V
N
Y
L
M
G
-
T
W
P
F
G
N
I
L
C
K
I
V
I
S
I
D
Y
Y
N
M
F
T
S
I
F
T
L
C
T
M
S
V
D
R
Y
I
A
V
C
H
P
V
K
A
L
D
F
-
R
T
P
R
N
A
K
-
I
V
N
V
C
N
-
W
I
L
S
S
A
I
G
L
P
V
M
F
M
-----
A
T
T
K
Y
R
-
Q
--
G
S
I
D
C
T
L
T
F
S
-
H
P
T
W
-
Y
W
E
N
L
L
K
I
C
V
F
I
F
--
A
F
I
M
P
V
L
I
I
T
V
C
Y
G
L
M
I
L
R
L
K
S
V
R
----
M
L
S
G
------------------------------------------------
S
-------------------------------------
K
----------------------------------------
E
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
D
---
R
N
L
-------
R
-
R
I
T
R
M
V
L
V
V
V
A
V
F
I
V
C
W
T
P
I
----
H
I
Y
V
I
I
K
A
L
I
----------
T
I
P
E
T
T
F
Q
T
V
S
W
H
F
C
I
A
L
G
Y
T
--
N
S
C
L
N
P
V
L
Y
A
F
L
D
E
N
F
K
R
C
-
F
-----------------------------------------------------------------------------------------------------------------------
1
PsiBlast_PDB
80.14
32%
-180
- C4 -
4XT1
13
US28_HCMVA
A:
[47-311]
--------------------------------------------------------
L
Y
G
V
V
F
L
F
G
S
I
G
N
F
L
V
I
F
T
I
T
W
R
R
R
I
Q
C
S
G
D
V
Y
F
I
N
L
A
A
A
D
L
L
F
V
C
-
T
L
P
L
W
M
Q
Y
L
L
D
-------
S
V
P
C
T
L
L
T
A
C
F
Y
V
A
M
F
A
S
L
C
F
I
T
E
I
A
L
D
R
Y
Y
A
I
V
Y
---
M
-
R
Y
-
R
P
V
K
Q
A
C
-
L
F
S
I
F
W
-
W
I
F
A
V
I
I
A
I
P
H
F
M
V
-----
V
T
K
K
D
-------
N
Q
C
M
T
D
Y
----
D
Y
L
E
V
S
Y
P
I
I
L
N
V
E
L
M
L
G
A
F
V
I
P
L
S
V
I
S
Y
C
Y
----
Y
R
I
S
R
I
V
----
A
V
S
Q
------------------------------------------------
S
-------------------------------------
R
----------------------------------------
H
---------------------------------------------------------------------------------------------------------------------------------------------------------------
K
G
---
R
I
V
-------
R
-----
V
L
I
A
V
V
L
V
F
I
I
F
W
L
P
Y
----
H
L
T
L
F
V
D
T
L
K
L
L
--
K
W
-
I
S
S
S
C
E
F
E
R
S
L
K
R
A
L
I
L
T
E
S
L
A
F
C
--
H
C
C
L
N
P
L
L
Y
V
F
V
G
T
K
F
R
Q
E
-
L
H
C
L
L
A
E
F
R
---------------------------------------------------------------------------------------------------------------
36
HHSearch
78.36
22%
-156
- C4 -
2RH1
16
ADRB2_HUMAN (first)
A:
[42-477]
------------------------------------------------
G
--
M
G
I
--
V
M
S
L
I
V
L
A
I
V
F
G
N
V
L
V
I
T
A
I
A
K
F
E
R
L
Q
T
V
T
N
Y
F
I
T
S
L
A
C
A
D
L
V
M
G
L
A
V
V
P
F
G
A
A
-
H
I
L
M
K
M
W
T
F
G
N
F
W
C
E
F
W
T
S
I
D
V
L
C
V
T
A
S
I
E
T
L
C
V
I
A
V
D
R
Y
F
A
I
T
S
P
F
K
Y
-
Q
S
L
L
T
K
N
K
A
R
-
V
I
I
L
M
V
-
W
I
V
S
G
L
T
S
F
L
P
I
Q
M
-----
H
W
Y
R
A
T
-
H
-
Q
E
A
I
N
C
Y
A
E
E
T
-
C
C
D
F
-
F
T
N
Q
A
Y
A
I
A
S
S
I
V
--
S
F
Y
V
P
L
V
I
M
V
F
V
Y
----
S
R
V
F
Q
E
A
----
K
R
Q
L
------------------------------------------------
N
-------------------------------------
I
----------------------------------------
F
E
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
TEGYYTIGIGHLLTKSPS
L
N
A
A
K
S
E
L
D
K
A
I
GRNTNGVIT
K
D
E
A
E
K
L
F
N
Q
D
V
D
A
A
V
R
G
I
L
R
N
A
K
L
K
P
V
Y
D
S
LD
A
V
R
R
A
A
L
I
N
M
V
F
Q
MG
E
T
G
V
A
G
F
T
N
S
L
R
M
L
Q
Q
KR
W
D
E
A
A
V
N
L
A
K
S
R
W
Y
N
Q
T
P
N
R
A
K
R
V
I
T
T
F
R
TGTWDAY--
K
F
---
C
L
K
-------
E
H
K
A
L
K
T
L
G
I
I
M
G
T
F
T
L
C
W
L
P
F
----
F
I
V
N
I
V
H
V
I
Q
D
N
---------
L
----
I
R
K
E
V
Y
I
L
L
N
W
I
G
Y
V
--
N
S
G
F
N
P
L
I
Y
C
-
R
S
P
D
F
R
I
A
-
F
Q
E
L
L
C
L
-----------------------------------------------------------------------------------------------------------------
54
Fugue
77.70
25%
-145
- C4 -
3ODU
6
CXCR4_HUMAN (first)
A:
[37-502]
---------------------------------
P
C
F
R
E
E
--
N
A
N
F
N
K
I
F
--
L
P
T
--
I
Y
S
I
I
F
L
T
G
I
V
G
N
G
L
V
I
L
V
M
G
Y
Q
K
K
L
R
S
M
T
D
K
Y
R
L
H
L
S
V
A
D
L
L
F
V
I
-
T
L
P
F
W
A
V
D
A
V
A
N
--
W
Y
F
G
N
F
L
C
K
A
V
H
V
I
Y
T
V
N
L
Y
S
S
V
W
I
L
A
F
I
S
L
D
R
Y
L
A
I
V
H
A
T
N
S
-
Q
R
-
P
R
K
L
L
A
E
K
V
V
Y
V
G
V
-
W
I
P
A
L
L
L
T
I
P
D
F
I
F
-------
A
N
V
S
-
E
A
D
D
R
Y
I
C
D
R
F
Y
P
-
N
D
L
W
V
V
V
F
Q
F
Q
H
I
M
V
G
-----
L
I
L
P
G
I
V
I
L
S
C
Y
----
C
I
I
I
S
K
L
----
S
H
S
G
SN
I
F
E
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
TEG
Y
Y
T
I
GIGHLLTKSPS
L
N
A
A
K
S
E
L
D
K
A
-------------------------------------
I
----------------------------------------
G
---------------------------------------------------------------------------------------------------------------------------------------------------------------
R
N
TNG
V
I
T
-------
K
D
E
A
E
K
L
F
N
Q
D
V
D
A
A
V
R
G
I
L
R
N
AKLK
P
V
Y
D
S
L
D
A
V
R
R
A
--
A
L
-
I
-
N
M
V
F
Q
M
G
E
T
G
V
A
G
F
T
N
S
L
R
M
L
Q
--
Q
K
R
W
D
E
A
A
V
N
L
A
K
S
R
W
Y
N
Q
T
P
N
R
A
K
R
V
I
T
T
F
R
T
G
T
W
D
A
Y
G
S
K
G
H
Q
K
R
K
A
L
K
T
T
V
I
L
I
L
A
F
F
A
C
W
L
P
Y
Y
I
G
I
S
I
D
S
F
I
L
L
EI
I
K
Q
G
C
E
F
E
N
T
V
H
K
W
I
S
I
T
E
A
L
A
F
FHCC
L
N
P
I
L
Y
AFLGAKFKTS
A
Q
H
A
L
TSGRPLEVLFQ
52
Fugue
75.62
20%
-122
- C4 -
1F88
8
OPSD_BOVIN
A:
[1-348]
M
N
G
T
E
G
---------
P
N
F
Y
V
P
F
S
N
K
T
G
V
V
R
S
P
F
E
A
P
Q
Y
Y
LA
E
-
P
W
Q
F
S
M
--
L
A
A
--
Y
M
F
L
L
I
M
L
G
F
P
I
N
F
L
T
L
Y
V
T
V
Q
H
K
K
L
R
T
P
L
N
Y
I
L
L
N
L
A
V
A
D
L
F
M
V
F
-
G
G
F
T
T
T
L
Y
T
S
L
H
G
Y
F
V
F
G
P
T
G
C
N
L
E
G
F
F
A
T
L
G
G
E
I
A
L
W
S
L
V
V
L
A
I
E
R
Y
V
V
V
C
K
P
M
S
N
-
F
R
-
F
G
E
N
H
A
I
-
M
G
V
A
F
T
-
W
V
M
A
L
A
C
A
A
P
P
L
V
G
-----
W
S
R
Y
I
P
-
E
G
M
Q
C
-
S
C
G
I
D
Y
Y
-
T
P
H
E
E
T
N
N
E
S
F
V
I
Y
M
F
V
V
--
H
F
I
I
P
L
I
V
I
F
F
C
Y
----
G
Q
L
V
F
T
V
----
K
E
A
A
------------------------------------------------
A
-------------------------------------
S
----------------------------------------
A
---------------------------------------------------------------------------------------------------------------------------------------------------------------
T
T
---
Q
K
A
-------
E
K
E
V
T
R
M
V
I
I
M
V
I
A
F
L
I
C
W
L
P
Y
----
A
G
V
A
F
Y
I
F
T
----------
H
Q
G
S
D
F
G
P
I
F
M
T
I
P
A
F
F
A
K
T
S
A
--
V
--
Y
N
P
V
I
Y
I
M
M
N
K
Q
F
R
N
C
-
M
V
T
T
L
------
C
C
G
K
N
P
S
T
T
V
S
K
T
E
T
S
Q
V
A
P
A
----------------------------------------------------------------------------------------
User Run . : Multi Template Modeling Result:
(1 SA)
.........10........20........30........40........50........60........70........80........90........100.......110.......120.......130.......140.......150.......160.......170.......180.......190.......200.......210.......220.......230.......240.......250.......260.......270.......280.......290.......300.......310.......320.......330.......340.......350.......360.
(Atome)
(Ident)
(Tito)
(Num)
(Ligand)
(Uniprot)
MKGNS
T
L
A
TTSKNITSG
L
H
F
G
L
V
N
ISGNNES
T
L
NCSQKPSDKHL
D
A
I
P
I
L
Y
Y
I
I
F
V
I
G
F
L
V
N
I
V
V
V
T
L
F
C
CQKGPKK
V
S
S
I
Y
I
F
N
L
A
V
A
D
L
L
L
L
A
T
L
P
L
W
A
T
Y
Y
S
Y
R
Y
D
W
L
F
G
P
V
M
C
K
V
F
G
S
F
L
T
L
N
M
F
A
S
I
F
F
I
T
CM
S
V
D
R
Y
Q
S
V
I
Y
P
F
L
S
QRRNPWQA
S
Y
I
V
P
L
V
W
C
M
A
C
L
S
SL
P
T
F
Y
F
RDV
R
T
I
E
Y
LGV
N
A
C
I
MAF
P
P
E
K
Y
A
Q
W
S
A
G
I
A
L
M
K
N
I
L
G
F
I
I
P
L
I
F
I
A
T
C
Y
F
G
I
R
K
H
L
L
KTNSYGKNRI
T
R
D
Q
V
L
K
M
A
A
A
V
V
L
A
F
I
I
C
W
L
P
F
H
V
L
T
F
L
D
A
L
A
W
M
G
V
INS
C
E
V
I
A
V
I
D
L
A
L
P
F
A
I
L
L
G
F
T
N
S
C
V
N
P
F
L
Y
C
FVG
N
R
F
Q
Q
K
L
R
S
V
F
R
VP
I
T
W
LQGK
R
E
S
MSCRKSS
S
L
R
E
M
E
T
FVS
60
100.00
100%
0
- C- -
M060
-
A:
[32-564]
-------------------------------
T
L
N
C
S
Q
K
P
S
D
K
H
L
D
A
I
P
I
L
Y
Y
I
I
F
V
I
G
F
L
V
N
I
V
V
V
T
L
F
C
C
Q
K
G
P
K
K
V
S
S
I
Y
I
F
N
L
A
V
A
D
L
L
L
L
A
T
L
P
L
W
A
T
Y
Y
S
Y
R
Y
D
W
L
F
G
P
V
M
C
K
V
F
G
S
F
L
T
L
N
M
F
A
S
I
F
F
I
T
C
M
S
V
D
R
Y
Q
S
V
I
Y
P
F
L
S
Q
R
R
N
P
W
Q
A
S
Y
I
V
P
L
V
W
C
M
A
C
L
S
S
L
P
T
F
Y
F
R
D
V
R
T
I
E
Y
L
G
V
N
A
C
I
M
A
F
P
P
E
K
Y
A
Q
W
S
A
G
I
A
L
M
K
N
I
L
G
F
I
I
P
L
I
F
I
A
T
C
Y
F
G
I
R
K
H
L
L
K
T
N
S
Y
G
K
N
R
I
T
R
D
Q
V
L
K
M
A
A
A
V
V
L
A
F
I
I
C
W
L
P
F
H
V
L
T
F
L
D
A
L
A
W
M
G
V
I
N
S
C
E
V
I
A
V
I
D
L
A
L
P
F
A
I
L
L
G
F
T
N
S
C
V
N
P
F
L
Y
C
F
V
G
N
R
F
Q
Q
K
L
R
S
V
F
R
V
P
I
T
W
L
Q
G
K
R
-------------------