@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 : CXCR4_HUMAN: (2016-01-09 )
MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
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)
ME
G
I
S
I
YTSDNY
T
E
E
MGSGD
Y
D
S
MKEPCFREENANF
N
K
I
F
L
P
T
I
Y
S
I
I
F
L
T
G
IVGN
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
L
I
L
A
F
I
S
L
D
R
Y
L
A
I
V
HATNSQ
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
FA-------NVSEA---DD
R
-
Y
I
C--DRFYPND---
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------------------------------------------------SHSK---------------------
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---GI
S
I
D
S
F
I
L
L
E
I
-
I
K
QGCE
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
LGAKFK
T
S
A
Q
H
A
L
T
SVSRG
S
S
L
K
I
L
SKGKRGGHSSVSTESESSSFHSS-------------------------------------------------------------------------------------------------------------------------------------------
34
HHSearch
89.00
98%
-159
- C5 -
3ODU
6
CXCR4_HUMAN (first)
A:
[37-495]
--------------------------
P
C
F
R
E
E
N
A
N
F
N
K
I
F
L
P
T
I
Y
S
I
I
F
L
T
G
I
V
G
N
G
L
V
I
L
V
M
G
Y
Q
K
K
L
R
S
M
T
D
K
Y
R
L
H
L
S
V
A
D
L
L
F
V
I
-
T
--
L
P
F
W
A
V
D
-
A
-
V
A
N
--
W
Y
F
--
G
N
F
L
C
K
A
V
H
V
I
Y
T
V
N
L
Y
S
S
V
W
I
L
A
F
I
S
L
D
R
Y
L
A
I
V
H
A
T
N
S
Q
R
P
R
K
L
L
A
E
K
V
V
Y
V
G
V
W
I
P
A
L
L
L
T
I
P
D
F
I
F
A
-------
N
V
S
E
A
---
D
D
R
-
Y
I
C
--
D
R
F
Y
P
N
D
---
L
-
W
V
V
V
F
Q
F
Q
H
---
I
M
V
G
L
--
I
L
P
G
I
V
I
L
S
C
Y
C
I
I
I
S
K
L
------------------------------------------------
S
H
S
G
---------------------
S
N
I
F
E
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
TEG
Y
Y
T
I
GIGHLLTKSPS
L
N
A
A
K
S
E
L
D
K
A
IGRNTNGVIT
K
D
E
A
E
K
L
F
N
Q
D
V
D
A
A
V
R
G
I
L
R
NAKLK
P
V
Y
D
S
LD
A
V
R
R
A
A
L
I
N
M
V
F
Q
MG
E
T
G
V
A
G
F
T
N
S
L
R
M
L
Q
Q
KRW
D
E
A
A
V
N
L
A
K
S
R
W
Y
N
Q
T
P
N
R
A
K
R
V
I
T
T
F
R
TGTWDAYGSK
G
H
----------------------------------------------------
Q
K
R
K
A
L
K
T
T
V
I
L
I
L
A
F
F
A
C
W
L
P
Y
Y
I
---
G
I
S
I
D
S
F
I
L
L
E
I
-
I
K
Q
G
C
E
F
E
--
N
T
V
H
K
W
I
S
I
T
E
---
A
L
A
F
F
H
C
C
L
N
P
I
L
Y
A
F
L
G
A
K
F
K
T
S
A
Q
H
A
L
T
S
G
R
P
L
E
V
L
F
Q
-------------------------------------------------------------------------------------------------------------------------------------------------------------------
52
Fugue
76.00
68%
-123
- C5 -
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
K
S
P
S
L
N
A
-
A
K
S
E
L
D
K
A
IG
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
8
PsiBlast_PDB
67.90
27%
-147
- C5 -
4MBS
8
CCR5_HUMAN (first)
A:
[21-359]
--------------------------
P
C
Q
K
I
N
V
K
Q
I
A
A
R
L
L
P
P
L
Y
S
L
V
F
I
F
G
F
V
G
N
M
L
V
I
L
I
L
I
N
Y
K
R
L
K
S
M
T
D
I
Y
L
L
N
L
A
I
S
D
L
F
F
L
L
-
T
--
V
P
F
W
A
H
Y
-
A
-
A
A
Q
--
W
D
F
--
G
N
T
M
C
Q
L
L
T
G
L
Y
F
I
G
F
F
S
G
I
F
F
I
I
L
L
T
I
D
R
Y
L
A
V
V
H
A
V
F
A
L
K
A
R
T
V
T
F
G
V
V
T
S
V
I
T
W
V
V
A
V
F
A
S
L
P
N
I
I
F
T
-------
R
S
Q
K
E
---
G
L
H
-
Y
T
C
--
S
S
H
F
P
Y
S
---
Q
-
Y
Q
F
W
K
N
F
Q
T
L
K
I
V
I
L
G
L
--
V
L
P
L
L
V
M
V
I
C
Y
S
G
I
L
K
T
L
------------------------------------------------
L
R
M
K
---------------------
K
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
Y
T
C
TVCG
Y
I
Y
N
PEDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQ
F
E
E
V
E
E
EK
K
R
H
R
D
V
R
L
I
F
T
I
M
I
V
Y
F
L
F
W
A
P
Y
N
I
---
V
L
L
L
N
T
F
Q
E
F
F
G
-
L
N
-
N
C
S
S
S
--
N
R
L
D
Q
A
M
Q
V
T
E
---
T
L
G
M
T
H
C
C
I
N
P
I
I
Y
A
F
V
G
E
E
F
R
N
Y
L
L
V
F
F
Q
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
13
PsiBlast_PDB
64.57
27%
-159
- C5 -
4RWD
7
C562_ECOLX (first)
A:
[123-399]
--------------------------------------
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
RLLSG----------------------------------------
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
11
PsiBlast_PDB
63.76
26%
-151
- C5 -
4N6H
23
C562_ECOLX (first)
A:
[111-402]
-----------------------
L
G
S
P
G
A
R
S
A
S
S
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
RLLSG----------------------------------------
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
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
54
Fugue
63.62
26%
-145
- C5 -
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
TD
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
MF
C
V
P
L
V
L
I
L
G
C
Y
G
L
I
V
R
A
L
I
Y
K
M
K
K
Y
T
C
TVCG
Y
I
Y
N
PEDGDPDNGVNPGTDFKDIVCPLCGVGKDQ
F
E
E
V
E
---------------------
E
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
P
----------------------------------------------------
L
R
R
K
S
I
Y
L
V
I
I
V
L
T
V
F
A
V
S
Y
I
P
F
H
V
---
M
K
T
M
N
L
R
A
R
L
D
F
Q
T
P
A
M
C
A
F
N
--
D
R
V
Y
A
T
Y
Q
V
T
R
---
G
L
A
S
L
N
S
C
V
N
P
I
L
Y
F
L
A
G
D
T
F
R
R
R
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
9
PsiBlast_PDB
63.56
29%
-151
- C5 -
4EA3
3
C562_ECOLX (first)
A:
[125-405]
-------------------------------------
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
RGVRLLSG----------------------------------------
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
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
21
PsiBlast_CBE
63.26
99%
-156
- C5 -
3ODU
7
CXCR4_HUMAN (first)
B:
[38-239]
---------------------------
C
F
R
E
E
N
A
N
F
N
K
I
F
L
P
T
I
Y
S
I
I
F
L
T
G
I
V
G
N
G
L
V
I
L
V
M
G
Y
Q
K
K
L
R
S
M
T
D
K
Y
R
L
H
L
S
V
A
D
L
L
F
V
I
-
T
--
L
P
F
W
A
V
D
-
A
-
V
A
N
--
W
Y
F
--
G
N
F
L
C
K
A
V
H
V
I
Y
T
V
N
L
Y
S
S
V
W
I
L
A
F
I
S
L
D
R
Y
L
A
I
V
H
A
T
N
S
Q
R
P
R
K
L
L
A
E
K
V
V
Y
V
G
V
W
I
P
A
L
L
L
T
I
P
D
F
I
F
A
-------
N
V
S
E
A
---
D
D
R
-
Y
I
C
--
D
R
F
Y
P
N
D
---
L
-
W
V
V
V
F
Q
F
Q
H
---
I
M
V
G
L
--
I
L
P
G
I
V
I
L
S
C
Y
C
I
I
I
S
K
L
------------------------------------------------
S
H
S
G
---------------------
S
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
N
----------------------------------------------------
I
F
E
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
T
E
G
Y
Y
T
I
---
G
I
G
H
L
L
T
K
S
P
S
L
-
N
A
A
K
S
E
L
D
--
K
A
I
G
R
N
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
-------------------------------------------------------------------------------------------------------------------------------------------
2
PsiBlast_PDB
63.18
99%
-158
- C5 -
3OE0
1
CXCR4_HUMAN (first)
A:
[35-239]
------------------------
K
E
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
----
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
N
I
---------------------
F
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
E
----------------------------------------------------
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
T
E
G
Y
Y
T
I
G
I
G
---
H
L
L
T
K
S
P
S
L
N
A
A
-
K
S
E
L
D
K
A
I
--
G
R
N
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
K
R
-------------------------------------------------------------------------------------------------------------------------------------------
35
HHSearch
63.03
21%
-133
* C5 *
3UON
4
ACM2_HUMAN (first)
A:
[22-457]
------------------------------------
E
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
TGTWDAYPPP--
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
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
4
PsiBlast_PDB
62.96
98%
-166
- C5 -
4RWS
-
CXCR4_HUMAN (first)
A:
[32-238]
----------------------
S
M
K
E
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
----
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
--
C
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
N
I
---------------------
F
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
E
----------------------------------------------------
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
T
E
G
Y
Y
T
I
G
I
G
---
H
L
L
T
K
S
P
S
L
N
A
A
-
K
S
E
L
D
K
A
I
--
G
R
N
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
K
R
-------------------------------------------------------------------------------------------------------------------------------------------
1
PsiBlast_PDB
62.90
99%
-155
- C5 -
3ODU
6
CXCR4_HUMAN (first)
A:
[37-239]
--------------------------
P
C
F
R
E
E
N
A
N
F
N
K
I
F
L
P
T
I
Y
S
I
I
F
L
T
G
I
V
G
N
G
L
V
I
L
V
M
G
Y
Q
K
K
L
R
S
M
T
D
K
Y
R
L
H
L
S
V
A
D
L
L
F
V
I
-
T
--
L
P
F
W
A
V
D
-
A
-
V
A
N
--
W
Y
F
--
G
N
F
L
C
K
A
V
H
V
I
Y
T
V
N
L
Y
S
S
V
W
I
L
A
F
I
S
L
D
R
Y
L
A
I
V
H
A
T
N
S
Q
R
P
R
K
L
L
A
E
K
V
V
Y
V
G
V
W
I
P
A
L
L
L
T
I
P
D
F
I
F
A
-------
N
V
S
E
A
---
D
D
R
-
Y
I
C
--
D
R
F
Y
P
N
D
---
L
-
W
V
V
V
F
Q
F
Q
H
---
I
M
V
G
L
--
I
L
P
G
I
V
I
L
S
C
Y
C
I
I
I
S
K
L
------------------------------------------------
S
H
S
G
---------------------
S
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
N
----------------------------------------------------
I
F
E
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
T
E
G
Y
Y
T
I
---
G
I
G
H
L
L
T
K
S
P
S
L
-
N
A
A
K
S
E
L
D
--
K
A
I
G
R
N
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
-------------------------------------------------------------------------------------------------------------------------------------------
12
PsiBlast_PDB
62.72
27%
-157
- C5 -
4RWA
2
C562_ECOLX (first)
A:
[123-399]
--------------------------------------
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
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
3
PsiBlast_PDB
62.72
99%
-171
- C5 -
3OE9
1
CXCR4_HUMAN (first)
A:
[38-239]
---------------------------
C
F
R
----
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
N
I
---------------------
F
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
E
----------------------------------------------------
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
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
K
R
W
D
E
-------------------------------------------------------------------------------------------------------------------------------------------
7
PsiBlast_PDB
62.55
31%
-149
- C5 -
4XT3
2
US28_HCMVA
A:
[26-307]
----------------------
E
D
A
T
P
C
V
F
T
D
V
L
N
Q
S
K
P
V
T
L
F
L
Y
G
V
V
F
L
F
G
S
I
G
N
F
L
V
I
F
T
I
T
W
R
R
R
I
Q
C
S
G
D
V
Y
F
I
N
L
A
A
A
D
L
L
F
V
C
-
T
--
L
P
L
W
M
Q
Y
-
L
-
L
D
H
-------
A
S
V
P
C
T
L
L
T
A
C
F
Y
V
A
M
F
A
S
L
C
F
I
T
E
I
A
L
D
R
Y
Y
A
I
V
Y
----
M
R
Y
R
P
V
K
Q
A
C
L
F
S
I
F
W
W
I
F
A
V
I
I
A
I
P
H
F
M
V
---------
V
T
K
K
---
D
N
Q
-
C
M
T
--
D
Y
D
Y
L
E
V
---
S
-
Y
P
I
I
L
N
V
E
L
---
M
L
G
A
F
--
V
I
P
L
S
V
I
S
Y
C
Y
Y
R
I
S
R
I
V
------------------------------------------------
A
V
S
Q
---------------------
S
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
R
----------------------------------------------------
H
K
G
R
I
V
R
V
L
I
A
V
V
L
V
F
I
I
F
W
L
P
Y
H
L
---
T
L
F
V
D
T
L
K
L
L
K
W
-
I
S
S
S
C
E
F
E
--
R
S
L
K
R
A
L
I
L
T
E
---
S
L
A
F
C
H
C
C
L
N
P
L
L
Y
V
F
V
G
T
K
F
R
Q
E
L
H
C
L
L
A
E
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
41
HHSearch
61.93
24%
-139
- C5 -
2KS9
1
NK1R_HUMAN
A:
[32-324]
-------------------------------------
I
V
L
W
A
A
A
Y
T
V
I
V
V
T
S
V
V
G
N
V
V
V
M
W
I
I
L
A
H
K
R
M
R
T
V
T
N
Y
F
L
V
N
L
A
F
A
E
A
S
M
A
A
F
N
--
T
V
V
N
F
T
Y
-
A
V
H
N
E
--
W
Y
Y
--
G
L
F
Y
C
K
F
H
N
F
F
P
I
A
A
V
F
A
S
I
Y
S
M
T
A
V
A
F
D
R
Y
M
A
I
I
H
P
L
Q
P
R
L
--
S
A
T
A
T
K
V
V
I
C
V
I
W
V
L
A
L
L
L
A
F
P
Q
G
Y
Y
S
-------
T
T
E
T
M
---
P
S
R
-
V
V
C
--
M
I
E
W
P
E
H
PNK
I
-
Y
E
K
V
Y
H
I
C
V
---
T
V
L
I
Y
--
F
L
P
L
L
V
I
G
Y
A
Y
T
V
V
G
I
T
L
------------------------------------------------
W
A
S
E
IPGDSSDRYH
E
Q
---------
V
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
S
----------------------------------------------------
A
K
R
K
V
V
K
M
M
I
V
V
V
C
T
F
A
I
C
W
L
P
F
H
I
---
F
F
L
L
P
Y
I
N
P
-------
D
L
Y
L
K
--
K
F
I
Q
Q
V
Y
L
A
I
M
---
W
L
A
M
S
S
T
M
Y
N
P
I
I
Y
C
C
L
N
D
R
F
R
L
G
F
K
H
A
F
R
C
C
P
F
I
S
A
G
D
Y
E
G
L
E
M
K
S
T
R
Y
L
Q
T
Q
G
S
V
Y
K
V
S
R
L
E
-------------------------------------------------------------------------------------------------------------------------------------------
56
Fugue
61.79
20%
-101
- C5 -
1F88
8
OPSD_BOVIN
A:
[1-348]
M
N
G
-
T
E
G
P
N
F
Y
V
P
F
S
N
K
T
G
V
V
R
S
P
F
E
A
P
Q
Y
Y
L
A
E
P
W
Q
F
S
M
L
A
A
Y
M
F
L
L
I
M
L
G
F
P
I
N
F
L
T
L
Y
V
T
V
Q
H
K
K
L
R
T
P
L
N
Y
I
L
L
N
L
A
V
A
D
L
F
M
V
F
-
G
--
G
F
T
T
T
L
Y
-
T
-
S
L
H
--
G
Y
F
VF
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
GM
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
KEAAA-------------------------------------------
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
-----------------------------------------------------------------------------------------------------------------------------------------------
6
PsiBlast_PDB
61.76
31%
-153
- C5 -
4XT1
15
US28_HCMVA
A:
[23-307]
-------------------
D
Y
D
E
D
A
T
P
C
V
F
T
D
V
L
N
Q
S
K
P
V
T
L
F
L
Y
G
V
V
F
L
F
G
S
I
G
N
F
L
V
I
F
T
I
T
W
R
R
R
I
Q
C
S
G
D
V
Y
F
I
N
L
A
A
A
D
L
L
F
V
C
-
T
--
L
P
L
W
M
Q
Y
-
L
-
L
D
---------
S
V
P
C
T
L
L
T
A
C
F
Y
V
A
M
F
A
S
L
C
F
I
T
E
I
A
L
D
R
Y
Y
A
I
V
Y
----
M
R
Y
R
P
V
K
Q
A
C
L
F
S
I
F
W
W
I
F
A
V
I
I
A
I
P
H
F
M
V
---------
V
T
K
K
---
D
N
Q
-
C
M
T
--
D
Y
D
Y
L
E
V
---
S
-
Y
P
I
I
L
N
V
E
L
---
M
L
G
A
F
--
V
I
P
L
S
V
I
S
Y
C
Y
Y
R
I
S
R
I
V
------------------------------------------------
A
V
S
Q
---------------------
S
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
R
----------------------------------------------------
H
K
G
R
I
V
R
V
L
I
A
V
V
L
V
F
I
I
F
W
L
P
Y
H
L
---
T
L
F
V
D
T
L
K
L
L
K
W
-
I
S
S
S
C
E
F
E
--
R
S
L
K
R
A
L
I
L
T
E
---
S
L
A
F
C
H
C
C
L
N
P
L
L
Y
V
F
V
G
T
K
F
R
Q
E
L
H
C
L
L
A
E
F
R
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------
22
PsiBlast_CBE
61.55
99%
-165
- C5 -
3OE9
1
CXCR4_HUMAN (first)
B:
[45-239]
----------------------------------
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
----
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
N
I
---------------------
F
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
E
----------------------------------------------------
M
L
R
I
D
E
G
L
R
L
K
I
Y
K
D
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
K
R
W
D
E
-------------------------------------------------------------------------------------------------------------------------------------------
45
HHSearch
60.90
20%
-122
- C5 -
2Z73
5
OPSD_TODPA
A:
[32-334]
-----------------------------------
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
--------------------------------------------------------------------------------------------------------------------------------------------------