@TOME V2.3
(Nov 2016)
Ref.
-
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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 : RL3R2_HUMAN: (2016-01-14 )
MPTLNTSASPPTFFWANASGGSVLSADDAPMPVKFLALRLMVALAYGLVGAIGLLGNLAVLWVLSNCARRAPGPPSDTFVFNLALADLGLALTLPFWAAESALDFHWPFGGALCKMVLTATVLNVYASIFLITALSVARYWVVAMAAGPGTHLSLFWARIATLAVWAAAALVTVPTAVFGVEGEVCGVRLCLLRFPSRYWLGAYQLQRVVLAFMVPLGVITTSYLLLLAFLQRRQRRRQDSRVVARSVRILVASFFLCWFPNHVVTLWGVLVKFDLVPWNSTFYTIQTYVFPVTTCLAHSNSCLNPVLYCLLRREPRQALAGTFRDLRLRLWPQGGGWVQQVALKQVGRRWVASNPRESRPSTLLTNLDRGTPG
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.......370..-------------------------------------------------------------------------------------------------------
(Atome)
(Ident)
(Tito)
(Num)
(Ligand)
(Uniprot)
MPTLNTSASP
P
T
F
F
W
ANASGG
S
V
LSADDAPM
P
--
V
K
F
L
A
L
R
L
M
V
A
L
A
Y
G
L
V
G
A
I
G
L
L
G
N
L
A
V
L
W
V
L
S
N
C
A
RRAPGPPSD
T
F
V
F
N
L
A
L
A
DL
G
L
A
L
-
T
-
L
P
F
WAAES
A
L
D
FHWP
F
G
G
A
L
C
K
M
V
L
T
A
T
V
L
N
V
Y
A
S
I
F
L
I
T
A
L
S
V
A
R
Y
W
V
V
A
MAAGPG
T
H
---
L
S
L
F
W
A
R
I
A
T
L
A
V
W
A
A
A
A
L
V
TV
P
T
A
V
----F-G--VEGE-
V
---
C
G
V
R
L
C
L
L
---RF--P---S--R--Y
W
L
G
A
---
Y
Q
L
Q
R
V
V
L
A
F
M
--
V
P
L
G
V
I
T
T
S
Y
------
L
L
L
L
---
A
F
L
----------
Q
R
------
R
Q
R
------------------------------------------------------------------------------------------------------------------------------------------------------------------
R
------------------------------------------------------------------------------------------------------------------------------------------------------------------
R
Q
----------------------------------------------
D
S
-------
R
V
V
A
R
S
V
R
--------
I
---
L
V
A
S
F
F
L
C
WFP---N
H
V
V
T
----
L
-
W
G
V
L
V
K
F
D
L-VPW-NS
T
F
Y
T
---
I
----------
Q
T
Y
V
F
P
V
T
T
C
L
AHS---------NS
C
L
N
P
V
L
Y
C
L
--------LRRE
P
R
Q
A
L
A
G
T
F
R
D
L
R
L
R
L
WPQGG
G
W
V
Q
Q
V
A
L
K
Q
V
G
R
R
W
VASNPRESRP
S
T
L
L
T
NLDRGTPG-------------------------------------------------------------------------------------------------------
24
HHSearch
92.61
23%
-143
- 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
TGTWDAYGS
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
----------------------------------------------------------------------------------------------------------------------------------------------
47
Fugue
88.65
26%
-134
- 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
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
---------------------------------------------------------------------------------------------------------------------
21
PsiBlast_CBE
87.61
32%
-146
- C4 -
4EA3
3
C562_ECOLX (first)
B:
[122-399]
-------------------------------------
L
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
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
SA-----
E
---
I
E
---
C
L
V
---
E
I
--
P
---
T
PQ
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
----------------------------------------------------------------------------------------------------------------------------------------------------------
15
PsiBlast_PDB
86.18
22%
-146
- C4 -
4MBS
8
CCR5_HUMAN (first)
A:
[27-366]
----------------------------------
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
YSQ
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
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
--------------------------------------------------------------------------------------------------------------------------------------------------------
23
PsiBlast_CBE
86.11
31%
-142
- C4 -
4RWA
1
C562_ECOLX (first)
B:
[119-397]
-------------------------------------
L
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---------------------
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
------------------------------------------------------------------------------------------------------------------------------------------------------------
2
PsiBlast_PDB
85.22
31%
-141
- C4 -
4RWA
2
C562_ECOLX (first)
A:
[119-397]
-------------------------------------
L
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
---------------------------------------------------------------------------------------------------------------------------------------------------------
28
HHSearch
84.95
22%
-130
- C4 -
2RH1
16
ADRB2_HUMAN (first)
A:
[37-477]
-------------------------------------
E
V
W
V
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
CC-
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
TGTWDAYK--
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
-------------------------------------------------------------------------------------------------------------------------------------------------------
22
PsiBlast_CBE
84.55
31%
-138
- C4 -
4RWD
6
C562_ECOLX (first)
B:
[119-397]
-------------------------------------
L
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
SW
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
GLMLLR
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
----------------------------------------------------------------------------------------------------------------------------------------------------------
1
PsiBlast_PDB
83.91
31%
-141
- C4 -
4N6H
23
C562_ECOLX (first)
A:
[122-400]
-------------------------------------
L
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
----------------------------------------------------------------------------------------------------------------------------------------------------
33
HHSearch
83.79
25%
-135
* 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
GTWDAYGV
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
-------------------------------------------------------------------------------------------------------------------------------------------------------
3
PsiBlast_PDB
83.69
31%
-137
- C4 -
4RWD
7
C562_ECOLX (first)
A:
[119-397]
-------------------------------------
L
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
---------------------------------------------------------------------------------------------------------------------------------------------------------
49
Fugue
83.68
22%
-123
- 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
GI
G
H
L
L
T
KSPS
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
KLK
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
AYGSK
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
4
PsiBlast_PDB
82.85
28%
-144
- C4 -
5C1M
7
?
A:
[24-296]
-----------------------------------------------
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
VRMLSG
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------
20
PsiBlast_PDB
82.69
23%
-140
- C4 -
4XNV
15
P2RY1_HUMAN
A:
[57-382]
-----------------------------------------------
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
PEDGDPDNGVNPGTDFKDIVCPLCGVG----------------------------------------------------------------------------------------------------------------------------
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
AGDTFRRR----------------------------------------------------------------------------------------------------------------------------------------------------------------------
45
Fugue
82.67
21%
-104
- 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
YL
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
GW
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
-------------------------------------------------------------------------------------------------------
26
HHSearch
81.37
22%
-137
- C4 -
2Z73
5
OPSD_TODPA
A:
[27-336]
-------------------------------
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
-----------------------------------------------------------------------------------------------------------------------------
25
HHSearch
79.79
19%
-129
- 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
VRT
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
TGTWDAYP--
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
--------------------------------------------------------------------------------------------------------------------------------------------------------
19
PsiBlast_PDB
79.18
24%
-139
- C4 -
2KSB
1
NK1R_HUMAN
A:
[36-321]
--------------------------------------------
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
EWP
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
WASEIPGDSS
D
R
------
Y
H
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
KKF
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
-------------------------------------------------------------------------------------------------------------
18
PsiBlast_PDB
79.18
24%
-139
- C4 -
2KSA
1
NK1R_HUMAN
A:
[36-321]
--------------------------------------------
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
EWP
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
WASEIPGDSS
D
R
------
Y
H
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
KKF
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
-------------------------------------------------------------------------------------------------------------
17
PsiBlast_PDB
79.18
24%
-139
- C4 -
2KS9
1
NK1R_HUMAN
A:
[36-321]
--------------------------------------------
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
EWP
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
WASEIPGDSS
D
R
------
Y
H
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
KKF
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
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