@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 : P2Y14_HUMAN: (2016-01-14 )
MINSTSTQPPDESCSQNLLITQQIIPVLYCMVFIAGILLNGVSGWIFFYVPSSKSFIIYLKNIVIADFVMSLTFPFKILGDSGLGPWQLNVFVCRVSAVLFYVNMYVSIVFFGLISFDRYYKIVKPLWTSFIQSVSYSKLLSVIVWMLMLLLAVPNIILTNQSVREVTQIKCIELKSELGRKWHKASNYIFVAIFWIVFLLLIVFYTAITKKIFKSHLKSSRNSTSVKKKSSRNIFSIVFVFFVCFVPYHIARIPYTKSQTEAHYSCQSKEILRYMKEFTLLLSAANVCLDPIIYFFLCQPFREILCKKLHIPLKAQNDLDISRIKRGNTTLESTDTL
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......---------------------------------------------------------------------------------------------------------------------------
(Atome)
(Ident)
(Tito)
(Num)
(Ligand)
(Uniprot)
------------MINSTSTQPPD
E
S
-
C
SQNL
L
-
I
T
Q
Q
I
I
P
V
L
Y
C
M
V
F
I
A
G
I
L
L
NG-VS
G
W
I
F
-
F
-
Y
-VPS-S
K
----
S
F
I
-
I
Y
L
K
N
I
V
I
A
D
F
V
M
S
L-T
F
P
F
K
I
LGDSGLG
P
W
Q
L
N
V
F
V
C
R
V
S
A
V
L
F
Y
V
N
M
Y
V
S
I
V
F
F
G
L
I
S
F
D
R
Y
Y
K
I
V
K
P
L
W
T
S
F
I
---
Q
S
V
S
Y
S
K
L
L
S
V
I
V
W
M
L
M
L
L
L
AVP
N
I
I
LT
N
Q
S
V
R
E
V
T
Q
I
K
C
I
E
-
L
K
S
-
E
L
---
G
R
K
-
W
H-KA-S
N
Y
-
I
F
V
A
I
F
W
I
V
--
F
L
L
L
I
V
F
-
Y
-
T
A
----
I
T
K
K
---------------
I
F
K
-----
S
H
L
------------------------------------------
K
S-S-----------------------------------------R-------------------------------------------------------------------------------------------------------------------------------------------------------------NSTS------------------------------VKKKS------SR
N
---
I
F
S
I
V
F
V
F
F
V
------
C
F
V
P
Y
H
I
-------ARI-------PYTKS----QTEA-H--YSC
Q
S
K
E
I
L
R
Y
M
K
E
F
T
L
L
L
S
A
A
N
V
C
L
D
P
I
I
Y
F
F
L
C
Q
P
F
R
E
I
---
L
C
K
KLHIPLKAQNDL
D
I
S
R
IKRGNTTLESTDTL---------------------------------------------------------------------------------------------------------------------------
8
PsiBlast_PDB
90.37
23%
-154
- C4 -
4MBS
8
CCR5_HUMAN (first)
A:
[30-361]
---------------------------------
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
PEDGDPDNGVNPGTDFKDIPDDWVCPLCGVG
K
D
-
Q
-----------------------------------------
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
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
------------------------------------------------------------------------------------------------------------------------------------------------------
39
Fugue
88.73
24%
-137
- 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
TP
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------
30
HHSearch
87.03
21%
-145
- 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
GTWDAY
G
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
-----------------------------------------------------------------------------------------------------------------------------------------------------
5
PsiBlast_PDB
86.64
23%
-141
- C4 -
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
-----
P
E
D
------------------------------------------
G
D
-
P
-----------------------------------------
D
-------------------------------------------------------------------------------------------------------------------------------------------------------------
N
G
V
N
PGTDFKDIPDDWVCPLCGVGKDQ
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
86.38
24%
-160
- C4 -
5C1M
7
?
A:
[14-294]
-------------------------------
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
-----------------------------------------------------------------------------------------------------------------------------------------------------------
23
HHSearch
85.79
22%
-131
- C4 -
3ODU
6
CXCR4_HUMAN (first)
A:
[45-499]
-------------------------------
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
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
--------------------------------------------------------------------------------------------------------------------------------------------
17
PsiBlast_PDB
85.75
23%
-144
- C4 -
4RWA
2
C562_ECOLX (first)
A:
[125-406]
--------------------------------------
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
----------------------------------------------------------------------------------------------------------------------------------------------------------
4
PsiBlast_PDB
85.46
23%
-148
- C4 -
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
-----
P
E
D
------------------------------------------
G
D
-
P
-----------------------------------------
D
-------------------------------------------------------------------------------------------------------------------------------------------------------------
N
G
V
N
PGTDFKDIVCPLCGVGKDQ
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------
7
PsiBlast_PDB
83.57
26%
-154
- C4 -
4EA3
3
C562_ECOLX (first)
A:
[131-401]
-----------------------------------------
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
----------------------------------------------------------------------------------------------------------------------------------------------------------
18
PsiBlast_PDB
82.72
23%
-134
- C4 -
4RWD
6
C562_ECOLX (first)
A:
[125-406]
--------------------------------------
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
----------------------------------------------------------------------------------------------------------------------------------------------------------
16
PsiBlast_PDB
82.42
23%
-132
- C4 -
4N6H
22
OPRD_HUMAN
A:
[128-411]
--------------------------------------
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
81.50
19%
-118
- 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
GSN
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
TKSPS
L
N
A
A
K
S
E
L
-------
D
K
A
IGRNTNG
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
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
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
24
HHSearch
80.58
19%
-139
- 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
-----------------------------------------------------------------------------------------------------------------------------------------------------
26
HHSearch
80.41
20%
-137
- C4 -
2KS9
1
NK1R_HUMAN
A:
[33-328]
------------------------------------
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
G
-
D
-----------------------------------------
S
SDRYH--------------------------------------------------------------------------------------------------------------------------------------------------------
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
---------------------------------------------------------------------------------------------------------------------------
2
PsiBlast_PDB
79.92
46%
-153
- C4 -
4PXZ
4
C562_ECOLX (first)
A:
[24-233]
------------------------
S
L
C
T
R
D
Y
K
-
I
T
Q
V
L
F
P
L
L
Y
T
V
L
F
F
V
G
L
I
T
N
G
-
L
A
M
R
I
F
-
F
-
Q
-
I
R
S
-
K
S
----
N
F
I
-
I
F
L
K
N
T
V
I
S
D
L
L
M
I
L
-
T
F
P
F
K
I
L
S
D
A
K
L
G
T
G
P
L
R
T
F
V
C
Q
V
T
S
V
I
F
Y
F
T
M
Y
I
S
I
S
F
L
G
L
I
T
I
D
R
Y
Q
K
T
T
R
P
-----
P
---
K
N
L
L
G
A
K
I
L
S
V
V
I
W
A
F
M
F
L
L
S
L
P
N
M
I
L
T
N
R
Q
P
R
D
K
N
V
K
K
C
S
F
-
L
K
S
-
E
F
---
G
L
V
-
W
H
-
E
I
-
V
N
Y
-
I
C
Q
V
I
F
W
I
N
--
F
L
I
V
I
V
C
-
Y
-
T
L
----
I
T
K
E
---------------
L
Y
R
-----
S
Y
V
------------------------------------------
R
T
-
A
-----------------------------------------
D
-------------------------------------------------------------------------------------------------------------------------------------------------------------
L
E
D
N
------------------------------
W
E
T
L
N
------
D
N
L
---
K
V
I
E
K
A
D
N
A
A
------
Q
V
K
D
A
L
T
-------
K
M
R
-------
A
A
A
L
D
----
A
Q
K
A
-
T
--
P
P
K
L
E
D
K
S
P
D
S
P
E
M
K
D
F
R
H
G
F
D
I
L
V
G
Q
I
D
D
A
L
K
L
A
N
E
G
K
V
K
---
E
A
Q
A
A
A
E
Q
L
K
T
T
R
N
A
Y
I
Q
K
Y
L
R
G
V
G
K
V
P
R
K
K
V
N
---------------------------------------------------------------------------------------------------------------------------
41
Fugue
78.40
16%
-112
- C4 -
1U19
15
OPSD_BOVIN
A:
[4-349]
MN
G
T
E
G
PNFYVP
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
KLRT
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
E
-
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
---------------------------------------------------------------------------------------------------------------------------
3
PsiBlast_PDB
78.17
46%
-155
- C4 -
4PY0
2
C562_ECOLX (first)
A:
[24-233]
------------------------
S
L
C
T
R
D
Y
K
-
I
T
Q
V
L
F
P
L
L
Y
T
V
L
F
F
V
G
L
I
T
N
G
-
L
A
M
R
I
F
-
F
-
Q
-
I
R
S
-
K
S
----
N
F
I
-
I
F
L
K
N
T
V
I
S
D
L
L
M
I
L
-
T
F
P
F
K
I
L
S
D
A
K
--
T
G
P
L
R
T
F
V
C
Q
V
T
S
V
I
F
Y
F
T
M
Y
I
S
I
S
F
L
G
L
I
T
I
D
R
Y
Q
K
T
T
R
------
P
---
K
N
L
L
G
A
K
I
L
S
V
V
I
W
A
F
M
F
L
L
S
L
P
N
M
I
L
T
N
R
Q
P
R
D
K
N
V
K
K
C
S
F
-
L
K
S
-
E
F
---
G
L
V
-
W
H
-
E
I
-
V
N
Y
-
I
C
Q
V
I
F
W
I
N
--
F
L
I
V
I
V
C
-
Y
-
T
L
----
I
T
K
E
---------------
L
Y
R
-----
S
Y
V
------------------------------------------
R
T
-
A
-----------------------------------------
D
-------------------------------------------------------------------------------------------------------------------------------------------------------------
L
E
D
N
------------------------------
W
E
T
L
N
------
D
N
L
---
K
V
I
E
K
A
D
N
A
A
------
Q
V
K
D
A
L
T
-------
K
M
R
-------
A
A
A
L
D
----
A
Q
K
A
-
T
--
P
P
K
L
E
D
K
S
P
D
S
P
E
M
K
D
F
R
H
G
F
D
I
L
V
G
Q
I
D
D
A
L
K
L
A
N
E
G
K
V
K
---
E
A
Q
A
A
A
E
Q
L
K
T
T
R
N
A
Y
I
Q
K
Y
L
R
G
V
G
K
V
P
R
K
K
V
N
---------------------------------------------------------------------------------------------------------------------------
29
HHSearch
77.66
26%
-116
- C4 -
2LNL
-
CXCR1_HUMAN
A:
[36-323]
-------------------------------
T
-
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
---------------------------------------------------------------------------------------------------------------------------------------------------
28
HHSearch
77.41
18%
-137
- C4 -
3EML
13
ENLYS_BPT4
A:
[22-472]
------------------------------------
S
V
Y
I
T
V
E
L
A
I
A
V
L
A
I
L
G
N
V
-
L
V
C
W
A
V
-
W
-
L
-
N
S
N
L
Q
N
----
V
T
N
-
Y
F
V
V
S
L
A
A
A
D
I
A
V
G
V
L
A
I
P
F
A
I
T
I
S
T
---
G
F
C
A
A
C
H
G
C
L
F
I
A
C
F
V
L
V
L
T
Q
S
S
I
F
S
L
L
A
I
A
I
D
R
Y
I
A
I
R
I
P
L
R
Y
N
G
L
---
V
T
G
T
R
A
K
G
I
I
A
I
C
W
V
L
S
F
A
I
G
L
T
P
M
L
G
W
N
N
C
G
Q
---
S
Q
G
C
G
E
-
G
Q
V
-
A
C
LFE
D
V
V
-
P
M
-
N
Y
M
V
Y
F
-
N
F
F
A
C
V
L
V
P
--
L
L
L
M
L
G
V
-
Y
-
L
R
----
I
F
L
A
---------------
A
R
R
-----
Q
L
N
------------------------------------------
I
F
-
E
-----------------------------------------
M
L
R
I
D
E
GLRL
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
TGTW
D
A
Y
R
-
S
T
L
Q
------------------------------
K
E
V
H
A
------
A
K
S
---
L
A
I
I
V
G
L
F
A
L
------
C
W
L
P
L
H
I
-------
I
N
C
-------
F
T
F
F
C
----
P
D
--------
C
S
--
H
A
P
L
W
L
M
Y
L
A
I
V
L
S
H
T
N
S
V
V
N
P
F
I
Y
A
Y
R
I
R
E
F
R
Q
T
---
F
R
K
I
I
R
S
H
V
L
R
Q
------------------------------------------------------------------------------------------------------------------------------------------------
6
PsiBlast_PDB
77.38
26%
-119
- C4 -
2LNL
-
CXCR1_HUMAN
A:
[37-314]
---------------------------------
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
---------------------------------------------------------------------------------------------------------------------------------------------------