@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 : ACKR3_HUMAN: (2016-01-08 )
MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINRNYRYELMKAFIFKYSAKTGLTKLIDASRVSETEYSALEQSTK
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)
M
D
L
H
L
F
DYSEPGNFSDISWPCNSS
D
C
I
V
V
DTVMCPNM-P-NK
S
V
L
L
Y
T
L
S
F
I
Y
I
F
I
F
V
I
G
M
IAN
S
V
V
V
W
V
N
I
Q
A
KTTGYD
T
H
C
Y
I
L
N
L
A
I
A
D
L
W
V
-
V
L
T
--
I
P
V
W
V
V
S
L
V
QHNQWPMG
E
L
T
C
K
V
T
H
L
I
F
S
I
N
L
F
G
S
I
F
F
L
T
C
MSVD
R
Y
L
S
I
T
Y
FTNT
P
S
S
---
R
K
K
M
V
R
R
V
V
C
I
L
V
W
L
L
A
F
C
VSLPD
T
Y
Y
L
K
T
V
TSA-SN----N
E
T
Y
C
R
SFY---
P
E
H
S
I
K
E
W
L
I
G
M
E
L
V
S
V
V
L
GFA
V
P
F
S
I
I
A
V
F
Y
-----
F
L
L
-----
A
R
A
I------------------------------------------------SASS------------------------------------------------------------------------------------------------------------------------------------------------------------------
D
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
Q
--------
E
KHSS
R
K
I
---
I
F
S
Y
V
V
---
V
F
L
V
C
W
L
P
Y
H
V
A
V
L
L
D
I
F
S
I
L
H
Y-IPF
T
C
R
L
E
H
A
L
F
T
A
L
H
V
T
--------
Q
C
L
S
L
V
H
C
C
V
N
P
V
L
Y
S
F
IN
R
N
Y
R
Y
E
L
M
K
A
F
-
I
F
KYSAKTG
L
T
K
L
I
D
A
S
RVSE
T
E
Y
S
A
L
EQSTK------------------------------------------------------------------------------------------------------------------------------------------
41
Fugue
94.42
28%
-161
- 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
PEDGDPDNGVNPGTDFKDIVCPLCGVGKDQ
F
E
E
V
E
------------------------------------------------------------------------------------------------------------------------------------------------------------------
E
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
22
HHSearch
93.55
29%
-160
- C4 -
3ODU
6
CXCR4_HUMAN (first)
A:
[37-498]
--------------------------------
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
TGTWDAYGSK
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------
6
PsiBlast_PDB
92.15
23%
-161
- C4 -
4MBS
8
CCR5_HUMAN (first)
A:
[22-366]
---------------------------------
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
PEDGDPDNGVNPGTDFKDIPDDWVCPLC----
G
V
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
5
PsiBlast_PDB
90.32
25%
-160
- C4 -
4XNW
2
RUBR_CLOPA
A:
[50-382]
---------------------------------------------
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
PEDGDPDNGVNPGTDFKDIPDDWVCPLC---
G
V
G
K
------------------------------------------------------------------------------------------------------------------------------------------------------------------
D
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
Q
F
E
E
V
----
E
E
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
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
4
PsiBlast_PDB
90.13
25%
-165
- C4 -
4XNV
15
P2RY1_HUMAN (first)
A:
[50-382]
---------------------------------------------
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
PEDGDPDNGVNPGTDFKDIVCPLC-------
G
V
G
K
------------------------------------------------------------------------------------------------------------------------------------------------------------------
D
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
Q
F
E
E
V
----
E
E
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
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
3
PsiBlast_PDB
88.78
28%
-167
- C4 -
4XT3
2
US28_HCMVA
A:
[26-310]
---------
E
D
A
T
------
P
C
V
F
T
D
V
L
---------
N
-
Q
-
S
K
P
V
T
L
----
F
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
13
PsiBlast_PDB
85.22
28%
-161
- C4 -
4RWD
7
C562_ECOLX (first)
A:
[120-399]
-------------------------------------------
A
L
A
I
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------
12
PsiBlast_PDB
84.69
28%
-167
- C4 -
4RWA
2
C562_ECOLX (first)
A:
[120-399]
-------------------------------------------
A
L
A
I
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
LL--------------------------------------------------------------
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------
26
HHSearch
83.76
23%
-141
- C4 -
2Z73
5
OPSD_TODPA
A:
[25-337]
----------------------------------
E
F
D
-
Q
-
V
P
D
A
V
Y
Y
S
L
G
I
F
I
G
I
C
G
I
I
G
C
G
G
N
G
I
V
I
Y
L
F
T
K
T
K
S
L
Q
T
P
A
N
M
F
I
I
N
L
A
F
S
D
F
T
F
-
S
L
V
N
G
F
P
L
M
T
I
S
C
F
-
L
K
K
W
I
F
G
F
A
A
C
K
V
Y
G
F
I
G
G
I
F
G
F
M
S
I
M
T
M
A
M
I
S
I
D
R
Y
N
V
I
G
R
P
M
A
A
S
K
K
---
M
S
H
R
R
A
F
I
M
I
I
F
V
W
L
W
S
V
L
W
A
I
G
P
I
F
G
W
G
A
Y
T
L
E
--
G
----
V
L
C
N
C
S
F
D
Y
---
I
S
R
D
S
--
T
T
R
S
N
I
L
C
M
F
I
L
G
F
F
G
P
I
L
I
I
F
F
C
Y
-----
F
N
I
-----
V
M
S
V
------------------------------------------------
S
N
H
E
K
E
M
A
A
M
A
K
RLNAKE
L
R
K
A
Q
A
G
---------------------------------------------------------------------------------------------------------------------------------------------
A
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
N
--------
A
E
M
R
L
A
K
I
---
S
I
V
I
V
S
---
Q
F
L
L
S
W
S
P
Y
A
V
V
A
L
L
A
Q
F
G
P
L
E
----------
W
V
T
P
Y
A
A
Q
L
P
--------
V
M
F
A
K
A
S
A
I
H
N
P
M
I
Y
S
V
S
H
P
K
F
R
E
A
I
S
Q
T
F
-
P
W
V
L
T
C
C
Q
F
D
D
K
E
T
E
D
D
K
D
A
E
T
E
I
P
A
G
E
----------------------------------------------------------------------------------------------------------------------------------------------
11
PsiBlast_PDB
83.74
28%
-164
- C4 -
4N6H
23
C562_ECOLX (first)
A:
[123-402]
-------------------------------------------
A
L
A
I
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------------
45
Fugue
83.62
23%
-136
- 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
S
N
I
F
E
M
---
L
R
I
D
E
G
---
L
R
L
K
I
Y
K
D
T
E
G
Y
Y
T
I
G
I
G
H
L
L
T
K
-
S
P
S
L
N
A
A
K
S
E
L
D
K
A
I
G
R
N
TNGVIT
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
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
RW
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
TGTWDAYGSK
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
33
HHSearch
82.98
22%
-151
* C4 *
3PBL
2
DRD3_HUMAN (first)
A:
[41-472]
------------------------------------------------
Y
A
L
S
Y
C
A
L
I
L
A
I
V
F
G
N
G
L
V
C
M
A
V
L
K
E
R
A
L
Q
T
T
T
N
Y
L
V
V
S
L
A
V
A
D
L
L
V
A
T
L
V
--
M
P
W
V
V
Y
L
E
V
T
G
G
V
W
N
F
S
R
I
C
C
D
V
F
V
T
L
D
V
M
M
C
T
A
S
I
W
N
L
C
A
I
S
I
D
R
Y
T
A
V
V
M
P
V
H
Y
Q
H
G
T
G
Q
S
S
C
R
R
V
A
L
M
I
T
A
V
W
V
L
A
F
A
V
S
C
P
L
L
F
G
F
N
T
T
-----
G
----
D
P
T
V
C
S
I
S
N
---
P
---------
D
F
V
I
Y
S
S
V
V
S
F
Y
L
P
F
G
V
T
V
L
V
Y
-----
A
R
I
-----
Y
V
V
L
------------------------------------------------
K
Q
R
R
------------------------------------------------------------------------------------------------------------------------------------------------------------------
R
K
N
I
F
E
M
L
R
I
D
E
GLRL
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
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
T
GTWDAYGVP
L
--------
R
E
K
K
A
T
Q
M
---
V
A
I
V
L
G
---
A
F
I
V
C
W
L
P
F
F
L
T
H
V
L
N
T
H
C
Q
T
C
----------
H
V
S
P
E
L
Y
S
A
T
--------
T
W
L
G
Y
V
N
S
A
L
N
P
V
I
Y
T
T
F
N
I
E
F
R
K
A
F
L
K
I
L
-
S
C
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
2
PsiBlast_PDB
82.47
28%
-170
- C4 -
4XT1
15
US28_HCMVA
A:
[23-310]
------
D
Y
D
E
D
A
T
------
P
C
V
F
T
D
V
L
---------
N
-
Q
-
S
K
P
V
T
L
----
F
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
----------------------------------------------------------------------------------------------------------------------------------------------------------------------
30
HHSearch
82.22
31%
-137
- C4 -
2LNL
-
CXCR1_HUMAN
A:
[37-322]
-------------------------------------------
L
N
K
Y
V
V
I
I
A
Y
A
L
V
F
L
L
S
L
L
G
N
S
L
V
M
L
V
I
L
Y
S
R
V
G
R
S
V
T
D
V
Y
L
L
N
L
A
L
A
D
L
L
F
-
A
L
T
--
L
P
I
W
A
A
S
K
--
V
N
G
W
I
F
G
T
F
L
C
K
V
V
S
L
L
K
E
V
N
F
Y
S
G
I
L
L
L
A
C
I
S
V
D
R
Y
L
A
I
V
H
A
T
R
T
L
T
----
Q
K
R
H
L
V
K
F
V
C
L
G
C
W
G
L
S
M
N
L
S
L
P
F
F
L
F
R
Q
A
Y
H
P
--
N
N
----
S
S
P
V
C
Y
E
V
L
---
G
N
D
T
-
A
K
W
R
M
V
L
R
I
L
P
H
T
F
G
F
I
V
P
L
F
V
M
L
F
C
Y
-----
G
F
T
-----
L
R
T
L
------------------------------------------------
F
K
A
H
------------------------------------------------------------------------------------------------------------------------------------------------------------------
M
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
G
--------
Q
K
H
R
A
M
R
V
---
I
F
A
V
V
L
---
I
F
L
L
C
W
L
P
Y
N
L
V
L
L
A
D
T
L
M
R
T
Q
V
-
I
Q
E
S
C
E
R
R
N
N
I
G
R
A
L
D
A
T
--------
E
I
L
G
F
L
H
S
C
L
N
P
I
I
Y
A
F
I
G
Q
N
F
R
H
G
F
L
K
I
L
-
A
M
H
G
----------------------------------------------------------------------------------------------------------------------------------------------------------------------
24
HHSearch
81.92
18%
-149
- C4 -
3UON
4
ACM2_HUMAN (first)
A:
[23-457]
---------------------------------------------
V
V
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
TGTWDAYPP
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
1
PsiBlast_PDB
81.85
31%
-143
- C4 -
2LNL
-
CXCR1_HUMAN
A:
[40-318]
----------------------------------------------
Y
V
V
I
I
A
Y
A
L
V
F
L
L
S
L
L
G
N
S
L
V
M
L
V
I
L
Y
S
R
V
G
R
S
V
T
D
V
Y
L
L
N
L
A
L
A
D
L
L
F
-
A
L
T
--
L
P
I
W
A
A
S
K
V
--
N
G
W
I
F
G
T
F
L
C
K
V
V
S
L
L
K
E
V
N
F
Y
S
G
I
L
L
L
A
C
I
S
V
D
R
Y
L
A
I
V
H
A
T
R
T
L
T
Q
---
K
R
H
L
V
K
-
F
V
C
L
G
C
W
G
L
S
M
N
L
S
L
P
-
F
F
L
F
R
Q
A
Y
H
P
-
N
N
----
S
S
P
V
C
Y
E
V
L
---
G
N
D
T
A
K
-
W
R
M
V
L
R
I
L
P
H
T
F
G
F
I
V
P
L
F
V
M
L
F
C
Y
-----
G
F
T
-----
L
R
T
L
------------------------------------------------
F
K
A
H
------------------------------------------------------------------------------------------------------------------------------------------------------------------
M
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
G
--------
Q
K
H
R
A
M
R
V
---
I
F
A
V
V
L
---
I
F
L
L
C
W
L
P
Y
N
L
V
L
L
A
D
T
L
M
R
T
Q
V
-
I
Q
E
S
C
E
R
R
N
N
I
G
R
A
L
D
A
T
--------
E
I
L
G
F
L
H
S
C
L
N
P
I
I
Y
A
F
I
G
Q
N
F
R
H
G
F
L
K
I
L
-
A
M
H
G
----------------------------------------------------------------------------------------------------------------------------------------------------------------------
42
Fugue
81.04
18%
-118
- 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
L
A
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
TPH
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
VFTVK
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
-----------------------------------------------------------------------------------------------------------------------------------------------------
27
HHSearch
80.08
25%
-149
- C4 -
2KS9
1
NK1R_HUMAN
A:
[30-326]
-------------------------------------------
W
Q
I
V
L
W
A
A
A
Y
T
V
I
V
V
T
S
V
V
G
N
V
V
V
M
W
I
I
L
A
H
K
R
M
R
T
V
T
N
Y
F
L
V
N
L
A
F
A
E
A
S
M
A
A
F
N
--
T
V
V
N
F
T
Y
A
V
-
H
N
E
W
Y
Y
G
L
F
Y
C
K
F
H
N
F
F
P
I
A
A
V
F
A
S
I
Y
S
M
T
A
V
A
F
D
R
Y
M
A
I
I
H
P
L
Q
P
R
L
-----
S
A
T
A
T
K
V
V
I
C
V
I
W
V
L
A
L
L
L
A
F
P
Q
G
Y
Y
S
T
T
E
T
M
---
P
----
S
R
V
V
C
M
I
E
W
---
P
E
H
P
N
K
I
Y
E
K
V
Y
H
I
C
V
T
V
L
I
Y
F
L
P
L
L
V
I
G
Y
A
Y
-----
T
V
V
-----
G
I
T
L
------------------------------------------------
W
A
S
E
IPGDSSDRYH
E
Q
------------------------------------------------------------------------------------------------------------------------------------------------------
V
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
S
--------
A
K
R
K
V
V
K
M
---
M
I
V
V
V
C
---
T
F
A
I
C
W
L
P
F
H
I
F
F
L
L
P
Y
I
N
P
D
L
Y
-------
L
K
K
F
I
Q
Q
V
Y
L
A
I
--------
M
W
L
A
M
S
S
T
M
Y
N
P
I
I
Y
C
C
L
N
D
R
F
R
L
G
F
K
H
A
F
-
R
C
C
P
F
I
S
A
G
D
Y
E
G
L
E
M
K
S
T
R
Y
L
Q
T
Q
G
S
V
Y
K
V
S
------------------------------------------------------------------------------------------------------------------------------------------
29
HHSearch
79.95
18%
-148
- C4 -
3RZE
5
ENLYS_BPT4 (first)
A:
[10-443]
-----------------------------------------------
P
L
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
TGTWDAYLH
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
43
Fugue
78.86
19%
-118
- C4 -
1U19
15
OPSD_BOVIN
A:
[4-349]
-----
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
L
-
A
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
TPH
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
KEAAAQQQE---------------------------------------
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
L
G
D
D
E
A
S
T
T
V
S
K
T
E
T
S
Q
V
A
P
A
--------------------------------------------------------------------------------------------------------------------------------------------