@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 : P2RY8_HUMAN: (2016-01-14 )
MQVPNSTGPDNATLQMLRNPAIAVALPVVYSLVAAVSIPGNLFSLWVLCRRMGPRSPSVIFMINLSVTDLMLASVLPFQIYYHCNRHHWVFGVLLCNVVTVAFYANMYSSILTMTCISVERFLGVLYPLSSKRWRRRRYAVAACAGTWLLLLTALSPLARTDLTYPVHALGIITCFDVLKWTMLPSVAMWAVFLFTIFILLFLIPFVITVACYTATILKLLRTEEAHGREQRRRAVGLAAVVLLAFVTCFAPNNFVLLAHIVSRLFYGKSYYHVYKLTLCLSCLNNCLDPFVYYFASREFQLRLREYLGCRRVPRDTLDTRRESLFSARTTSVRSEAGAHPEGMEGATRPGLQRQESVF
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.......-------------------------------------------------------------------------------------------------------------
(Atome)
(Ident)
(Tito)
(Num)
(Ligand)
(Uniprot)
--------MQVPNS------TGPD
N
A
T
L
Q
M
LRNP
A
I
A
V
A
L
P
V
V
Y
S
L
V
A
A
VSIP
G
N
L
F
S
L
W
V
L
C
R
RMGPRS
P
S
V
I
F
M
I
NL
S
V
T
D
L
M
L
A
S-V--L
P
F
Q
I
Y
Y
HCNRH
H
W
V
F
G
V
L
L
C
N
V
V
T
V
A
F
Y
A
N
M
Y
S
S
I
L
T
M
T
C
I
S
V
E
R
F
L
G
V
LYPLS
S
K
R
W
---
R
R
R
R
Y
A
V
A
A
C
A
G
T
W
L
L
L
L
-
T
A
L
S
P
------
L
AR-TDLTY
P
V
H
A
L
G
I
I
T
C
F
D
V
L
K
W
T
ML
P
S
-
V
A
M
W
---
A
-
V
F
-
L
F
T
I
F
I
L
L
F
L
I
P
F
V
I
T
V
A
C
Y
T
A
T
-----
I
L
K
L
L
RT------------------------------------------------E--------------------------------------------EA----------------------------------------------------------------------------------------------------------------------------------------------------------------H----------------------------------------------------------------------------------------------------------------------------------------------------------------
G
-----
R
E
Q
--------
R
----
R
R
A
V
G
L
A
A
V
V
L
L
A
F
V
T
C
FAP-N
N
F
V
L
L
A
H
I
V
S
---
R
L
--------
F
-------Y-------G-K
S
Y
-
Y
H
V
Y
K
L
T
L
C
L
S
C
L
N
N
C
L
D
P
F
V
Y
Y
F
AS
R
E
F
Q
L
R
L
R
E
Y
L-GCRRV
P
R
D
T
L
D
T
R
R
-
E
S
L
F
S
ARTTSVR-------SEAGAH--PEGMEGATRPGLQRQESVF-------------------------------------------------------------------------------------------------------------
40
Fugue
89.77
28%
-147
- C3 -
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
DFQTPAM
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
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
2
PsiBlast_PDB
87.86
25%
-152
- C3 -
4XNW
2
RUBR_CLOPA
A:
[53-382]
---------------------------------------
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
DFQTPAM
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
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
25
HHSearch
87.51
25%
-144
- C3 -
3ODU
6
CXCR4_HUMAN (first)
A:
[47-498]
-----------------------------------
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
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------
1
PsiBlast_PDB
87.48
25%
-154
- C3 -
4XNV
15
P2RY1_HUMAN (first)
A:
[53-382]
---------------------------------------
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
DFQTPAM
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
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
5
PsiBlast_PDB
85.70
28%
-158
- C3 -
4RWD
7
C562_ECOLX (first)
A:
[120-406]
----------------------------------
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
3
PsiBlast_PDB
85.29
28%
-158
- C3 -
4N6H
23
C562_ECOLX (first)
A:
[123-411]
----------------------------------
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------------
42
Fugue
85.25
18%
-136
- C3 -
1F88
8
OPSD_BOVIN
A:
[1-348]
MN
G
T
E
G
PN
F
Y
V
P
F
S
NKTGVV
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
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
----------------------------------------------------------------------------------------------------------------------------------------------------
4
PsiBlast_PDB
83.99
28%
-160
- C3 -
4RWA
2
C562_ECOLX (first)
A:
[120-406]
----------------------------------
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
9
PsiBlast_PDB
82.76
24%
-157
- C3 -
4EA3
3
C562_ECOLX (first)
A:
[123-405]
----------------------------------
G
L
K
V
T
I
V
G
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
R
G
V
------------------------------------------------
R
--------------------------------------------
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
30
HHSearch
81.31
21%
-150
- C3 -
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
GTWDAYG
V
-----
P
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
22
HHSearch
80.17
21%
-146
- C3 -
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
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
7
PsiBlast_PDB
79.42
26%
-162
- C3 -
5C1M
7
?
A:
[17-293]
------------------------------------
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
18
PsiBlast_PDB
79.40
20%
-165
- C3 -
4MBS
8
CCR5_HUMAN (first)
A:
[35-366]
---------------------------------------
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
PEDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQ
F
E
--------------------------------------------
E
V
----------------------------------------------------------------------------------------------------------------------------------------------------------------
E
----------------------------------------------------------------------------------------------------------------------------------------------------------------
E
-----
E
K
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
GLNN
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
41
Fugue
77.63
19%
-120
- C3 -
1U19
15
OPSD_BOVIN
A:
[4-349]
MN
G
T
E
G
PN
F
Y
V
P
F
S
NKTGVV
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
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
Q
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Q
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Q
ESA
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
-------------------------------------------------------------------------------------------------------------------------------------
24
HHSearch
76.85
20%
-155
- C3 -
2RH1
16
ADRB2_HUMAN (first)
A:
[41-477]
-------------------------------------
V
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
44
Fugue
76.62
19%
-114
- C3 -
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
HSGSN
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
T
-
N
G
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
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
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
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
32
HHSearch
76.52
18%
-146
* C3 *
2Z73
5
OPSD_TODPA
A:
[33-333]
-----------------------------------
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
--------------------------------------------------------------------------------------------------------------------------------------
26
HHSearch
75.68
19%
-161
- C3 -
2KS9
1
NK1R_HUMAN
A:
[33-325]
-------------------------------------
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
--------------------------------------------
I
P
GDSSDRYH--------------------------------------------------------------------------------------------------------------------------------------------------------
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
--
R
L
E
T
T
I
S
T
V
V
G
A
--------------------------------------------------------------------------------------------------------------------
31
HHSearch
75.01
27%
-150
- C3 -
2LNL
-
CXCR1_HUMAN
A:
[40-323]
-------------------------------------
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
IQE
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
----------------------------------------------------------------------------------------------------------------------------------------------------------------------
21
HHSearch
73.77
19%
-142
- C3 -
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------