@TOME V2.2
(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 : BAT1_HUMAN: (2015-12-07 )
MGDTGLRKRREDEKSIQSQEPKTTSLQKELGLISGISIIVGTIIGSGIFVSPKSVLSNTEAVGPCLIIWAACGVLATLGALCFAELGTMITKSGGEYPYLMEAYGPIPAYLFSWASLIVIKPTSFAIICLSFSEYVCAPFYVGCKPPQIVVKCLAAAAILFISTVNSLSVRLGSYVQNIFTAAKLVIVAIIIISGLVLLAQGNTKNFDNSFEGAQLSVGAISLAFYNGLWAYDGWNQLNYITEELRNPYRNLPLAIIIGIPLVTACYILMNVSYFTVMTATELLQSQAVAVTFGDRVLYPASWIVPLFVAFSTIGAANGTCFTAGRLIYVAGREGHMLKVLSYISVRRLTPAPAIIFYGIIATIYIIPGDINSLVNYFSFAAWLFYGLTILGLIVMRFTRKELERPIKVPVVIPVLMTLISVFLVLAPIISKPTWEYLYCVLFILSGLLFYFLFVHYKFGWAQKISKPITMHLQMLMEVVPPEEDPE
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.----......380.......390.......400.......410---.........420.......430.......440.......450.......460.......470.......480.....
(Atome)
(Ident)
(Tito)
(Num)
(Ligand)
(Uniprot)
MGD
T
G
L
R
K
R
R
E
D
E
K
S
I
QSQEPK
T
T
S
L
Q
K
E
L
G
L
I
S
G
I
S
I
I
V
G
T
I
IGS
G
I
F
----V
S
P
K
S
V
LSNTEAVG
P
C
L
I
I
-
W
A
A
C
G
V
L
A
T
L
G
-
A
L
C
F
A
E
L
G
T
M
I
TKSGGEY
P
Y
L
M
E
AYGP--
I
P
-
A
Y
---
L
---
F
S
W
A
S
L
I
V
I
KPT
S
F
A
I
I
C
L
SFSEYVCA
P
F
YVGCK
P
P
Q
I
V
-
V
K
C
L
A
A
A
A
I
L
F
I
S
T
V
N
S
L
S
V
R
L
G
S
Y
V
Q
N
I
F
T
A
A
K
L
V
-
I
V
A
I
I
I
I
S
G
L
V
L
L
A-QGNT----KN-F---DNSF---EG
A
--
Q
L
--
S
V
G
A
I
---
S
-
L
A
F
-YN
G
L
--W--AYDG---
W
N
Q
L
N
Y
I
T
E
E
L
R
N
P
Y
RNL
P
L
A
I
I
IG
I
P
L
V
T
A
C
Y
I
L
M
NV
S
Y
F
---
T
V
M
T
A
T
---------------
E
------
L
L
--Q-S-----Q
A
V
A
V
T
FG
D
R
V
LYP----
A
S
W
I
V
P
L
F
V
A
F
S
TIGAAN
G
T
C
F
TA
G
R
L
I
Y
V
AGREG
H
M
L
K
V
L
S
Y
I
S
----
V
RRLTP
A
P
A
I
I
F
Y
G
I
I
A
T
I
Y
IIP-------G
D
I
N
S
----
L
V
N
Y
F
S
F
A
A
W
L
F
Y
G
L
T
I
L
G
L
I
V
M
R
F
T
R
K
E
LERPIKVP-----
V
V
I
P
V
L
M
T
L
I
S
V
F
L
V
L
A
P
I
ISKP
T
W
E
Y
L
Y
C
V
L
F
I
L
S
G
L
L
F
Y
F
L
F
V
H
YKFG
W
A
Q
KISK
P
I
T
M
H
L
Q
M
L
M
E
VVPPEEDPE
18
HHSearch
90.71
19%
-134
- C2 -
3L1L
2
ADIC_ECO57
A:
[7-433]
--------------------------
A
H
K
V
G
L
I
P
V
T
L
M
V
S
G
A
I
M
G
S
G
V
F
----
L
L
P
A
N
L
A
S
-
T
G
-
G
I
-
A
I
Y
G
-
W
L
V
T
I
I
G
A
L
G
L
-
S
M
V
Y
A
K
M
S
F
L
D
P
S
P
G
G
S
Y
A
Y
A
R
R
C
F
G
P
--
F
L
-
G
Y
---
Q
---
T
N
V
L
Y
W
L
-
A
C
W
I
G
N
I
A
M
V
V
I
G
V
G
Y
L
S
Y
F
F
P
I
L
-
K
-
D
P
W
V
-
L
T
I
T
C
V
V
V
L
W
I
F
V
L
L
N
I
V
G
P
K
M
I
T
R
V
Q
A
V
A
T
V
L
A
L
I
-
P
I
V
G
I
A
V
F
G
W
F
W
F
R
-
G
E
T
Y
----
M
A
------------------------
A
I
---
Q
-
S
T
L
-
N
V
T
L
--
W
--
S
F
I
G
---
V
E
S
A
S
V
A
A
G
V
V
K
N
P
K
R
N
V
P
I
A
T
I
G
G
V
L
I
A
A
V
C
Y
V
L
S
T
T
A
I
M
---
G
M
I
P
N
A
---------------
A
------
L
R
--
V
-
S
-----
A
S
P
F
G
D
A
A
R
M
A
L
G
D
T---
A
G
A
I
V
S
F
C
A
A
A
G
C
L
G
S
L
G
G
W
T
L
L
A
G
Q
T
A
K
A
A
A
D
D
G
L
F
P
P
I
F
A
R
V
N
-----
K
A
G
T
P
V
A
G
L
I
I
V
G
I
L
M
T
I
F
Q
L
S
SISPNAT
K
E
F
G
L
----
V
S
S
V
S
V
I
F
T
L
V
P
Y
L
Y
T
C
A
A
L
L
L
L
G
H
G
H
F
G
K
A
R
P
A
Y
L
-------
A
V
T
T
I
A
F
L
Y
C
I
W
A
V
V
---
G
S
G
A
K
E
-
V
M
W
S
F
V
T
L
M
V
I
T
A
M
Y
A
L
N
Y
N
R
L
H
K
N
P
Y
P
L
D
A
--------------------
23
Fugue
87.31
17%
-142
- C2 -
3GIA
7
Y609_METJA
A:
[3-435]
------------------------
L
K
N
K
K
L
S
L
W
E
A
V
S
M
A
V
G
V
M
I
G
A
S
I
F
----
S
I
---
F
G
V
G
A
K
I
A
G
R
N
L
P
E
T
F
I
L
S
G
I
Y
A
L
L
V
-
A
Y
S
Y
T
K
L
G
A
K
I
V
S
N
A
G
P
I
A
F
I
H
K
A
I
G
D
N-
I
I
-
T
G
---
A
---
L
S
I
L
-
L
W
M
S
Y
V
I
S
I
A
L
F
A
K
G
F
A
G
Y
F
L
P
L
--
I
N
A
P
I
N
T
F
N
-
I
A
I
T
E
I
G
I
V
A
F
F
T
A
L
N
F
F
G
S
K
A
V
G
R
A
E
F
F
I
V
L
V
K
L
L
-
I
L
G
L
F
I
F
A
G
L
I
T
I
H
-
P
S
Y
V
----
I
P
-
D
---
L
A
P
S
---
A
V
S
--
G
M
--
I
F
A
S
A
---
I
-
F
------
F
--
L
--
S
Y
M
G
---
F
G
V
I
T
N
A
S
E
H
I
E
N
P
K
K
N
V
P
R
A
I
F
I
S
I
L
I
V
M
F
V
Y
V
G
V
A
I
S
A
I
---
G
N
L
P
I
D
---------------
E
------
L
I
K
A
S
-
E
-----
N
A
L
A
V
A
A
K
P
F
L
G
N
L
----
G
F
L
L
I
S
I
G
A
L
F
S
I
S
S
A
M
N
A
T
I
Y
G
G
A
N
V
A
Y
S
L
A
K
D
G
E
L
P
E
F
F
E
R
K
V
----
W
F
K
S
T
E
G
L
Y
I
T
S
A
L
G
V
L
F
A
L
L
F
N
---------
M
E
G
----
V
A
S
I
T
S
A
V
F
M
V
I
Y
L
F
V
I
L
S
H
Y
I
L
---
I
D
E
V
G
G
R
K
E
I
V
-----
I
F
S
--
F
I
V
V
L
G
V
F
L
L
L
L
Y
Y
Q
W
I
T
N
R
F
V
F
Y
G
I
I
A
T
F
I
G
V
L
I
F
E
I
I
Y
R
K
V
T
K
R
T
F
S
N
N
M
Y
V
K
S
----------------
17
HHSearch
83.54
17%
-135
- C2 -
3GIA
7
Y609_METJA
A:
[3-423]
------------------------
L
K
N
K
K
L
S
L
W
E
A
V
S
M
A
V
G
V
M
I
G
A
S
I
F
----
S
I
F
G
V
G
A
K
I
A
G
-
R
N
-
L
P
E
T
-
F
I
L
S
G
I
Y
A
L
L
V
-
A
Y
S
Y
T
K
L
G
A
K
I
V
S
N
A
G
P
I
A
F
I
H
K
A
I
G
D
--
N
I
I
T
G
---
A
---
L
S
I
L
L
W
M
-
S
Y
V
I
S
I
A
L
F
A
K
G
F
A
G
Y
F
L
P
L
I
N
A
P
--
I
N
T
F
N
-
I
A
I
T
E
I
G
I
V
A
F
F
T
A
L
N
F
F
G
S
K
A
V
G
R
A
E
F
F
I
V
L
V
K
L
L
-
I
L
G
L
F
I
F
A
G
L
I
T
I
H
-
P
S
Y
V
----
I
P
-------
D
L
-----
A
--
P
S
--
A
V
S
G
M
---
I
-
F
A
S
-
A
I
F
F
--
L
--
S
Y
M
G
---
F
G
V
I
T
N
A
S
E
H
I
E
N
P
K
K
N
V
P
R
A
I
F
I
S
I
L
I
V
M
F
V
Y
V
G
V
A
I
S
A
I
---
G
N
L
P
I
D
---------------
E
------
L
I
--
K
A
S
-----
E
N
A
L
A
V
A
A
K
P
F
L
G
N
L
---
G
F
L
L
I
S
I
G
A
L
F
S
I
S
S
A
M
N
A
T
I
Y
G
G
A
N
V
A
Y
S
L
A
K
D
G
E
L
P
E
F
F
E
R
K
V
-----
W
F
K
S
T
-
E
G
L
Y
I
T
S
A
L
G
V
L
F
A
L
L
-------
F
N
M
E
G
----
V
A
S
I
T
S
A
V
F
M
V
I
Y
L
F
V
I
L
S
H
Y
I
L
I
D
E
V
G
G
R
K
E
-
I
--------
V
I
F
S
F
I
V
V
L
G
V
F
L
L
L
L
Y
Y
Q
W
I
T
N
R
F
-
V
F
Y
G
I
I
A
T
F
I
G
V
L
I
F
E
I
I
Y
R
K
V
T
K
R
T
F
S
N
N
M
Y
V
K
S
----------------
3
PsiBlast_PDB
81.78
23%
-117
- C2 -
3L1L
2
ADIC_ECO57
A:
[8-337]
---------------------------
H
K
V
G
L
I
P
V
T
L
M
V
S
G
A
I
M
G
S
G
V
F
----
L
L
P
----
A
N
L
A
S
T
G
G
I
A
I
Y
-
G
W
L
V
T
I
I
G
A
L
G
L
S
M
V
Y
A
K
M
S
F
L
D
P
S
P
G
G
S
Y
A
Y
A
R
R
C
F
G
P
--
F
L
-
G
Y
Q
T
N
V
---
L
Y
W
L
A
C
W
-
I
G
N
I
A
M
V
V
I
G
V
G
Y
L
S
Y
----
F
F
P
I
L
K
D
P
W
V
L
T
I
T
C
V
V
V
L
W
I
F
V
L
--
L
N
I
V
G
P
K
M
I
T
R
V
Q
A
V
A
T
V
L
A
L
I
P
I
V
G
I
A
V
F
G
W
F
W
F
R
G
-
E
T
Y
M
----
A
-------------------------
A
I
---
Q
-
S
T
L
-
N
V
T
L
--
W
--
S
F
I
G
---
V
E
S
A
S
V
A
A
G
V
V
K
N
P
K
R
N
V
P
I
A
T
I
G
G
V
L
I
A
A
V
C
Y
V
L
S
T
T
A
I
M
---
G
M
I
P
N
A
---------------
A
------
L
R
--
V
-
S
ASP
F
G
D
A
A
R
M
A
L
G
D
T
--------
A
G
A
I
V
S
F
C
A
A
A
G
C
L
G
S
L
G
G
W
T
L
L
A
G
Q
T
A
K
A
A
A
D
D
G
L
F
P
P
I
F
A
R
V
N
-----
K
A
G
T
P
V
A
G
L
I
I
V
G
I
L
M
T
I
F
Q
L
S
-------
S
I
S
P
N
----
A
T
K
E
F
G
L
V
S
S
V
S
V
I
F
T
L
V
P
Y
L
Y
T
C
A
A
L
L
L
L
G
H
G
H
F
G
K
-----
A
R
P
A
Y
L
A
V
T
T
I
A
F
L
Y
C
I
W
A
V
V
G
S
G
A
K
E
V
M
W
S
F
V
T
L
M
V
I
T
A
M
Y
A
L
N
Y
N
R
L
H
K
N
P
Y
P
L
D
A
-------------------
2
PsiBlast_PDB
79.72
23%
-112
- C2 -
3OB6
1
ADIC_ECOLI
A:
[8-337]
---------------------------
H
K
V
G
L
I
P
V
T
L
M
V
S
G
N
I
M
G
S
G
V
F
----
L
L
P
----
A
N
L
A
S
T
G
G
I
A
I
Y
-
G
W
L
V
T
I
I
G
A
L
G
L
S
M
V
Y
A
K
M
S
F
L
D
P
S
P
G
G
S
Y
A
Y
A
R
R
C
F
G
P
--
F
L
-
G
Y
Q
T
N
V
---
L
Y
W
L
A
C
W
-
I
G
A
I
A
M
V
V
I
G
V
G
Y
L
S
Y
----
F
F
P
I
L
K
D
P
L
V
L
T
I
T
C
V
V
V
L
W
I
F
V
L
--
L
N
I
V
G
P
K
M
I
T
R
V
Q
A
V
A
T
V
L
A
L
I
P
I
V
G
I
A
V
F
G
W
F
W
F
R
G
-
E
T
Y
M
----
A
A
-
W
---
N
V
S
G
---
L
G
-------
T
F
G
A
I
---
Q
-
S
T
L
-
N
V
T
L
--
W
--
S
F
I
G
---
V
E
S
A
S
V
A
A
G
V
V
K
N
P
K
R
N
V
P
I
A
T
I
G
G
V
L
I
A
A
V
C
Y
V
L
S
T
T
A
I
M
---
G
M
I
P
N
A
---------------
A
------
L
R
--
V
-
S
AS
P
F
G
D
A
A
R
M
A
L
G
D
T
--------
A
G
A
I
V
S
F
C
A
A
A
G
C
L
G
S
L
G
G
W
T
L
L
A
G
Q
T
A
K
A
A
A
D
D
G
L
F
P
P
I
F
A
R
V
N
-----
K
A
G
T
P
V
A
G
L
I
I
V
G
I
L
M
T
I
F
Q
L
S
-------
S
I
S
P
G
----
L
V
S
S
V
S
V
I
F
T
L
V
P
Y
L
Y
T
C
A
A
L
L
L
L
G
H
G
H
F
G
K
A
R
P
A
Y
L
-----
A
V
T
T
I
A
F
L
Y
C
I
W
A
V
V
G
S
G
A
K
E
V
M
W
S
F
V
T
L
M
V
I
T
A
M
Y
A
L
N
Y
N
R
L
H
K
N
P
Y
P
L
D
A
-------------------------
1
PsiBlast_PDB
77.18
23%
-116
- C2 -
3NCY
-
ADIC_SALTY
A:
[10-337]
-----------------------------
V
G
L
I
P
V
T
L
M
V
S
G
N
I
M
G
S
G
V
F
----
L
L
P
----
A
N
L
A
A
T
G
G
I
A
I
Y
G
W
L
V
T
I
I
G
A
L
A
L
-
S
M
V
Y
A
K
M
S
S
L
D
P
S
P
G
G
S
Y
A
Y
A
R
R
C
F
G
P
--
F
L
-
G
Y
Q
T
N
V
---
L
Y
W
L
A
C
W
-
I
G
N
I
A
M
V
V
I
G
V
G
Y
L
S
Y
----
F
F
P
I
L
K
D
P
L
V
L
-
T
L
T
C
V
A
V
L
W
I
F
V
-
L
L
N
I
V
G
P
K
M
I
T
R
V
Q
A
V
A
T
V
L
A
L
V
-
P
I
V
G
I
A
V
F
G
W
F
W
F
--
K
G
E
-------------
W
N
V
---
S
G
M
--
N
---
T
F
G
A
I
---
Q
-
S
T
L
-
N
V
T
L
--
W
--
S
F
I
G
---
V
E
S
A
S
V
A
A
G
V
V
K
N
P
K
R
N
V
P
I
A
T
I
G
G
V
L
I
A
A
V
C
Y
V
L
S
T
T
A
I
M
---
G
M
I
P
N
A
---------------
A
------
L
R
--
V
-
S
--------
A
S
P
F
G
D
A
A
R
M
A
LGDT
A
G
A
I
V
S
F
C
A
A
A
G
C
L
G
S
L
G
G
W
T
L
L
A
G
Q
T
A
K
A
A
A
D
D
G
L
F
P
P
I
F
A
R
----------
T
P
V
A
G
L
L
I
V
G
V
L
M
T
I
F
Q
F
S
-------
S
M
S
P
N
----
A
A
K
E
F
G
L
V
S
S
V
S
V
I
F
T
L
V
P
Y
L
Y
T
C
A
A
L
L
L
L
G
H
G
H
F
G
K
-----
A
R
P
L
Y
L
L
I
T
F
V
A
F
V
Y
C
I
W
A
V
I
G
S
G
A
K
E
V
M
W
S
F
V
T
L
M
V
I
T
A
L
Y
A
L
N
Y
N
R
I
H
K
N
P
Y
P
L
D
A
P
------------------
4
PsiBlast_PDB
77.10
23%
-110
- C2 -
3LRB
-
ADIC_ECO57
A:
[8-337]
---------------------------
H
K
V
G
L
I
P
V
T
L
M
V
S
G
N
I
M
G
S
G
V
F
----
L
L
P
----
A
N
L
A
S
T
G
G
I
A
I
Y
-
G
W
L
V
T
I
I
G
A
L
G
L
S
M
V
Y
A
K
M
S
F
L
D
P
S
P
G
G
S
Y
A
Y
A
R
R
C
F
G
P
--
F
L
-
G
Y
Q
T
N
V
---
L
Y
W
L
A
C
W
-
I
G
N
I
A
M
V
V
I
G
V
G
Y
L
S
Y
----
F
F
P
I
L
K
D
P
L
V
L
T
I
T
C
V
V
V
L
W
I
F
V
L
--
L
N
I
V
G
P
K
M
I
T
R
V
Q
A
V
A
T
V
L
A
L
I
P
I
V
G
I
A
V
F
G
W
F
W
F
R
G
-
E
T
Y
M
----
A
A
-
W
---
N
V
S
G
---
L
G
-------
T
F
G
A
I
---
Q
-
S
T
L
-
N
V
T
L
--
W
--
S
F
I
G
---
V
E
S
A
S
V
A
A
G
V
V
K
N
P
K
R
N
V
P
I
A
T
I
G
G
V
L
I
A
A
V
C
Y
V
L
S
T
T
A
I
M
---
G
M
I
P
N
--------------------------------------------
T
--------
A
G
A
I
V
S
F
C
A
A
A
G
C
L
G
S
L
G
G
W
T
L
L
A
G
Q
T
A
K
A
A
A
D
D
G
L
F
P
P
I
F
A
R
V
N
-----
K
A
G
T
P
V
A
G
L
I
I
V
G
I
L
M
T
I
F
Q
L
S
-------
S
I
S
P
N
----
A
T
K
E
F
G
L
V
S
S
V
S
V
I
F
T
L
V
P
Y
L
Y
T
C
A
A
L
L
L
L
G
H
G
H
F
G
K
-----
A
R
P
A
Y
L
A
V
T
T
I
A
F
L
Y
C
I
W
A
V
V
G
S
G
A
K
E
V
M
W
S
F
V
T
L
M
V
I
T
A
M
Y
A
L
N
Y
N
R
L
H
K
N
P
------------------------
5
PsiBlast_PDB
76.48
23%
-116
- C2 -
3LRC
-
ADIC_ECO57
A:
[8-337]
---------------------------
H
K
V
G
L
I
P
V
T
L
M
V
S
G
N
I
M
G
S
G
V
F
----
L
L
P
----
A
N
L
A
S
T
G
G
I
A
I
Y
-
G
W
L
V
T
I
I
G
A
L
G
L
S
M
V
Y
A
K
M
S
F
L
D
P
S
P
G
G
S
Y
A
Y
A
R
R
C
F
G
P
--
F
L
-
G
Y
Q
T
N
V
---
L
Y
W
L
A
C
W
-
I
G
N
I
A
M
V
V
I
G
V
G
Y
L
S
Y
----
F
F
P
I
L
K
D
P
L
V
L
T
I
T
C
V
V
V
L
W
I
F
V
L
--
L
N
I
V
G
P
K
M
I
T
R
V
Q
A
V
A
T
V
L
A
L
I
P
I
V
G
I
A
V
F
G
W
F
W
F
R
G
-
E
T
Y
M
----
A
A
-
W
---
N
V
S
G
---
L
G
-------
T
F
G
A
I
---
Q
-
S
T
L
-
N
V
T
L
--
W
--
S
F
I
G
---
V
E
S
A
S
V
A
A
G
V
V
K
N
P
K
R
N
V
P
I
A
T
I
G
G
V
L
I
A
A
V
C
Y
V
L
S
T
T
A
I
M
---
G
M
I
P
N
--------------------------------------------
T
--------
A
G
A
I
V
S
F
C
A
A
A
G
C
L
G
S
L
G
G
W
T
L
L
A
G
Q
T
A
K
A
A
A
D
D
G
L
F
P
P
I
F
A
R
V
N
-----
K
A
G
T
P
V
A
G
L
I
I
V
G
I
L
M
T
I
F
Q
L
S
-------
S
I
S
P
N
----
A
T
K
E
F
G
L
V
S
S
V
S
V
I
F
T
L
V
P
Y
L
Y
T
C
A
A
L
L
L
L
G
H
G
H
F
G
K
-----
A
R
P
A
Y
L
A
V
T
T
I
A
F
L
Y
C
I
W
A
V
V
G
S
G
A
K
E
V
M
W
S
F
V
T
L
M
V
I
T
A
M
Y
A
L
N
Y
N
R
L
H
K
N
P
------------------------
6
PsiBlast_PDB
75.17
22%
-121
- C2 -
3GI9
-
Y609_METJA
C:
[5-308]
--------------------------
N
K
K
L
S
L
W
E
A
V
S
M
A
V
G
V
M
I
G
A
S
I
F
SI
F
G
V
G
A
K
I
A
G
R
N
L
----
P
E
T
F
I
-
L
S
--
G
I
Y
A
L
L
V
-
A
Y
S
Y
T
K
L
G
A
K
I
V
S
N
A
G
P
I
A
F
I
H
K
A
I
G
D
N
I
I
T
-
G
A
---
L
S
I
-
L
L
W
M
S
Y
V
I
----
S
I
A
L
F
A
K
G
F
A
G
Y
F
L
P
L
I
-
A
P
I
N
T
F
N
I
A
-
I
T
E
I
G
I
V
A
--
F
F
T
A
L
N
F
F
G
S
K
A
V
G
R
A
E
F
F
I
V
L
V
K
L
L
-
I
L
G
L
F
I
F
A
G
L
I
T
I
-----------------
H
P
S
Y
---
V
I
P
--
D
L
--
A
P
S
A
V
---
S
G
M
I
F
-
A
S
A
I
--
F
F
L
S
Y
M
G
---
F
G
V
I
T
N
A
S
E
H
I
E
N
P
K
K
N
V
P
R
A
I
F
I
S
I
L
I
V
M
F
V
Y
V
G
V
A
I
S
A
I
---
G
N
L
P
I
D
---------------
E
------
L
I
--
K
-
A
SE---
N
A
L
A
V
A
A
K
P
F
L
G
N
L
----
G
F
L
L
I
S
I
G
A
L
F
S
I
S
S
A
M
N
A
T
I
Y
G
G
A
N
V
A
Y
S
L
A
K
D
G
E
L
P
E
F
F
E
R
K
V
----
W
F
K
S
T
E
G
L
Y
I
T
S
A
L
G
V
L
F
A
L
L
F
N
-------
M
E
G
V
A
----
S
I
T
S
A
V
F
M
V
I
Y
L
F
V
I
L
S
H
Y
I
L
I
D
E
V
G
G
R
K
E
I
V
I
F
S
F
I
-----
V
V
L
G
V
F
L
L
L
L
Y
Y
Q
W
I
T
N
R
F
V
F
Y
G
I
I
A
T
F
I
G
V
L
I
F
E
I
I
Y
R
K
V
T
K
R
T
F
S
N
N
M
Y
V
K
S
L
E
S
--------------------
7
PsiBlast_PDB
74.41
22%
-122
- C2 -
3GIA
5
Y609_METJA
A:
[5-308]
--------------------------
N
K
K
L
S
L
W
E
A
V
S
M
A
V
G
V
M
I
G
A
S
I
F
SI
F
G
V
G
A
K
I
A
G
R
N
L
----
P
E
T
F
I
-
L
S
--
G
I
Y
A
L
L
V
-
A
Y
S
Y
T
K
L
G
A
K
I
V
S
N
A
G
P
I
A
F
I
H
K
A
I
G
D
N
I
I
T
-
G
A
---
L
S
I
-
L
L
W
M
S
Y
V
I
----
S
I
A
L
F
A
K
G
F
A
G
Y
F
L
P
L
I
N
A
P
I
N
T
F
N
I
A
-
I
T
E
I
G
I
V
A
--
F
F
T
A
L
N
F
F
G
S
K
A
V
G
R
A
E
F
F
I
V
L
V
K
L
L
-
I
L
G
L
F
I
F
A
G
L
I
T
I
-----------------
H
P
S
Y
---
V
I
P
--
D
L
--
A
P
S
A
V
---
S
G
M
I
F
-
A
S
A
I
--
F
F
L
S
Y
M
G
---
F
G
V
I
T
N
A
S
E
H
I
E
N
P
K
K
N
V
P
R
A
I
F
I
S
I
L
I
V
M
F
V
Y
V
G
V
A
I
S
A
I
---
G
N
L
P
I
D
---------------
E
------
L
I
--
K
-
A
SE---
N
A
L
A
V
A
A
K
P
F
L
G
N
L
----
G
F
L
L
I
S
I
G
A
L
F
S
I
S
S
A
M
N
A
T
I
Y
G
G
A
N
V
A
Y
S
L
A
K
D
G
E
L
P
E
F
F
E
R
K
V
----
W
F
K
S
T
E
G
L
Y
I
T
S
A
L
G
V
L
F
A
L
L
F
N
-------
M
E
G
V
A
----
S
I
T
S
A
V
F
M
V
I
Y
L
F
V
I
L
S
H
Y
I
L
I
D
E
V
G
G
R
K
E
I
V
I
F
S
F
I
-----
V
V
L
G
V
F
L
L
L
L
Y
Y
Q
W
I
T
N
R
F
V
F
Y
G
I
I
A
T
F
I
G
V
L
I
F
E
I
I
Y
R
K
V
T
K
R
T
F
S
N
N
M
Y
V
K
S
-----------------------
8
PsiBlast_PDB
73.36
22%
-119
- C2 -
3GI8
-
Y609_METJA
C:
[5-308]
--------------------------
N
K
K
L
S
L
W
E
A
V
S
M
A
V
G
V
M
I
G
A
S
I
F
SIFG
V
G
A
K
I
A
G
R
N
L
----
P
E
T
F
I
-
L
S
--
G
I
Y
A
L
L
V
-
A
Y
S
Y
T
K
L
G
A
K
I
V
S
N
A
G
P
I
A
F
I
H
K
A
I
G
D
NI
I
T
-
G
A
---
L
SI-
L
L
W
M
S
Y
V
I
----
S
I
A
L
F
A
K
G
F
A
G
Y
F
L
P
L
I
N
A
P
I
N
T
F
N
I
A
-
I
T
E
I
G
I
V
A
--
F
F
T
A
L
N
F
F
G
S
K
A
V
G
R
A
E
F
F
I
V
L
V
A
L
L
-
I
L
G
L
F
I
F
A
G
L
I
T
I
-----------------
H
P
S
Y
---
V
I
P
--
D
L
--
A
P
S
A
V
---
S
G
M
I
F
-
A
S
A
I
--
F
FL
S
Y
M
G
---
F
G
V
I
T
N
A
S
E
H
I
E
N
P
K
K
N
V
P
R
A
I
F
I
S
I
L
I
V
M
F
V
Y
V
G
V
A
I
S
A
I
---
G
N
L
P
I
D
---------------
E
------
L
I
--
K
-
A
SE---
N
A
L
A
V
A
A
K
P
F
L
G
N
L
----
G
F
L
L
I
S
I
G
A
L
F
S
I
S
S
A
M
N
A
T
I
Y
G
G
A
N
V
A
Y
S
L
A
K
D
G
E
L
P
E
F
F
E
R
K
V
----
W
F
K
S
T
E
G
L
Y
I
T
S
A
L
G
V
L
F
A
L
L
F
N
-------
M
E
G
V
A
----
S
I
T
S
A
V
F
M
V
I
Y
L
F
V
I
L
S
H
Y
I
L
I
D
E
V
G
G
R
K
E
I
V
I
F
S
F
I
-----
V
V
L
G
V
F
L
L
L
L
Y
Y
Q
W
I
T
N
R
F
V
F
Y
G
I
I
A
T
F
I
G
V
L
I
F
E
I
I
Y
R
K
V
T
K
R
T
F
S
N
N
M
Y
V
K
S
-----------------------
25
Fugue
71.98
12%
-115
- C2 -
4DJK
-
GADC_ECOLI
A:
[12-501]
------------
Q
L
T
L
L
G
F
F
A
I
T
A
S
M
V
M
A
V
Y
E
Y
P
T
F
A
T
S
-------------------------
G
F
S
L
V
F
F
L
-
L
L
G
G
I
L
W
F
I
P
V
-
G
L
C
A
A
E
M
A
T
--
V
D
G
W
G
V
F
A
W
V
S
N
T
L
G
P
--
R
W
-
G
F
---
A
A
I
S
F
G
Y
L
Q
I
A
I
G
F
I
P
M
L
Y
F
V
L
G
A
L
S
Y
I
L
K
W
P
A
L
N
---
E
D
P
I
T
-
K
T
I
A
A
L
I
I
L
W
A
L
A
L
T
Q
F
G
G
T
K
Y
T
A
R
I
A
K
V
G
F
F
A
G
I
L
-
L
P
A
F
I
L
I
A
L
A
A
I
Y
L
-
H
T
F
F
----
P
D
-
F
---
S
K
V
G
---
T
L
V
--
V
F
--
V
A
F
I
L
---
S
-
Y
M
--------------
G
---
V
E
A
S
A
T
H
V
N
E
M
S
N
P
G
R
D
Y
P
L
A
M
L
L
L
M
V
A
A
I
C
L
S
S
V
G
G
L
S
I
A
---
M
V
I
P
G
N
---------------
E
INLSA
G
V
M
--
Q
-
T
-----
F
T
V
L
M
S
H
V
A
P
E
I
E
W
----
T
V
R
V
I
S
A
L
L
L
L
G
V
L
A
E
I
A
S
W
I
V
G
P
S
R
G
M
Y
V
T
A
Q
K
N
L
L
P
A
A
F
A
K
M
N
KN
G
V
P
V
T
L
V
I
S
Q
L
V
I
T
S
I
A
L
I
I
L
T
N
T
G
-------
G
G
N
N
M
S
F
L
I
A
L
A
L
T
V
V
I
Y
L
C
A
Y
F
M
L
F
I
G
Y
I
V
L
V
L
K
H
P
D
L
K
R
T
F
N
I
P
GGK
G
V
K
L
V
V
A
I
V
G
L
L
T
S
I
M
A
F
I
V
S
F
L
P
P
D
N
---------
I
Q
G
D
S
T
D
M
Y
V
E
L
L
V
V
S
F
L
V
V
L
A
L
P
F
I
L
Y
A
V
H
F
F
L
H
P
R
A
R
S
P
--
13
PsiBlast_PDB
46.37
21%
-104
- C2 -
3OE9
1
CXCR4_HUMAN (first)
A:
[53-186]
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
AN
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
14
PsiBlast_PDB
45.92
21%
-100
- C2 -
3OE6
5
CXCR4_HUMAN (first)
A:
[53-186]
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
AN
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
-------
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
S
L
R
M
L
Q
Q
K
R
W
D
E
A
A
11
PsiBlast_PDB
45.55
21%
-106
- C2 -
3OE8
1
CXCR4_HUMAN (first)
A:
[53-186]
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
AN
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
12
PsiBlast_PDB
45.23
21%
-106
- C2 -
3OE0
1
CXCR4_HUMAN (first)
A:
[53-186]
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
AN
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
10
PsiBlast_PDB
45.15
21%
-98
- C2 -
3ODU
4
CXCR4_HUMAN (first)
A:
[53-186]
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
AN
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
15
PsiBlast_PDB
43.78
21%
-114
- C2 -
4RWS
-
CXCR4_HUMAN (first)
A:
[52-185]
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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
VAN
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
9
PsiBlast_PDB
38.40
28%
-34
- C2 -
1GXS
2
HNLS_SORBI
A:
[150-209]
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
R
E
F
Y
I
A
G
E
S
G
H
F
I
P
Q
L
S
Q
V
V
----
Y
R
N
R
N
N
S
P
F
I
N
F
Q
G
L
L
V
S
S
G
L
T
--------
N
D
H
E
D
----
M
I
G
M
F
E
--
S
W
W
H
H
G
L
I
S
D
E
T
R
D
S
G
L
K
V
C
P
G
T
S
F
M
H
P
T
-----
P
E
C
T
E
V
W
N
K
A
L
A
E
Q
G
N
I
N
P
Y
T
I
Y
T
P
T
C
D
R
E
P
S
P
Y
Q
R
R
F
W
--------------------------------------
19
HHSearch
37.71
6%
-63
- C2 -
3DH4
1
?
A:
[52-349]
-------------------------
A
G
K
S
L
P
W
W
A
V
G
A
S
L
I
A
A
N
I
S
A
E
Q
F
----
I
G
M
S
G
S
G
Y
S
I
G
-
L
A
-
I
A
S
Y
-
E
W
M
S
A
I
T
L
I
I
V
-
G
K
Y
F
L
P
I
F
I
E
K
-
G
I
Y
T
I
P
E
F
V
E
K
R
F
N
K
--
K
L
-
K
T
---
I
---
L
A
V
F
W
I
S
L
Y
I
F
V
N
L
T
S
V
L
Y
L
G
G
L
A
L
E
T
I
L
G
I
----
P
L
---
M
Y
S
I
L
G
L
A
L
F
A
L
V
Y
S
I
------
V
V
W
T
D
V
I
Q
V
F
F
L
V
L
-
G
G
F
M
T
T
Y
M
A
V
S
F
I
G
G
T
D
G
W
F
A
G
V
S
K
M
V
D
A
A
P
G
H
F
EMI
L
D
Q
SN
P
Q
YM
N
L
P
G
I
AVL
I
-
G
G
L
W
V
A
N
L
--
Y
--
Y
W
G
F
---
N
Q
Y
I
I
Q
R
T
L
A
A
K
S
V
-
S
E
A
Q
K
G
I
V
F
A
A
F
L
K
L
I
V
P
F
L
V
V
L
P
G
I
A
A
Y
V
I
T
S
D
P
Q
L
M
A
S
L
GDIAATNLP
S
------
A
A
--
N
-
A
-----
D
K
A
Y
P
W
L
T
-
Q
F
L
P
V
G---
V
K
G
V
V
F
A
A
L
A
A
A
I
V
S
S
L
A
S
M
L
N
S
T
A
T
I
F
T
M
D
I
Y
K
E
Y
I
S
P
D
S
G
D
H
K
----
L
V
N
V
G
R
T
A
A
V
V
A
L
I
I
A
C
L
I
A
P
M
L
-------
G
G
I
G
Q
----
A
F
Q
Y
I
Q
E
Y
T
G
L
V
S
P
G
I
L
A
V
F
L
L
G
L
F
W
K
K
T
T
S
K
G
A
I
I
G
-----
V
V
A
S
I
P
F
A
L
F
L
K
F
M
P
L
S
M
P
F
M
D
Q
M
L
Y
T
L
L
F
T
M
V
V
I
A
F
T
S
L
S
T
S
I
N
D
D
D
P
K
G
I
S
V
T
S
S
M
F
V
T
D
R
S
F
N
I
A
A
Y
G
I
M
I
V
L
A