O00299etQ99650_P00533vIIIA.1
compound to ligand contacts only (residues)
Receptor
R: Residue
R: Chain
R: Residue number
Ligand
L: Residue
L: Chain
L: Residue Number
R
MET
A
1
L
THR
F
207
R
MET
A
1
L
LYS
F
233
R
MET
A
1
L
VAL
F
238
R
MET
A
1
L
CYS
F
239
R
ALA
A
2
L
LYS
F
233
R
GLU
A
3
L
LYS
F
233
R
GLN
H
378
L
PHE
F
884
R
GLU
H
676
L
LYS
F
271
R
ASP
H
867
L
ARG
F
227
R
ASP
H
867
L
THR
F
235
R
GLY
H
869
L
TYR
F
204
R
GLY
H
869
L
GLN
F
237
R
GLY
H
869
L
PRO
F
251
R
SER
H
870
L
PRO
F
251
R
SER
H
870
L
GLU
F
252
R
CYS
H
871
L
THR
F
148
R
CYS
H
871
L
ASP
F
149
R
CYS
H
871
L
THR
F
179
R
CYS
H
871
L
SER
F
180
R
CYS
H
871
L
PRO
F
251
R
CYS
H
871
L
GLU
F
252
R
CYS
H
871
L
ARG
F
254
R
CYS
H
871
L
ASP
F
255
R
GLY
H
872
L
GLU
F
252
R
GLY
H
872
L
ARG
F
254
R
HIS
H
873
L
ASP
F
149
R
HIS
H
873
L
HIS
F
151
R
HIS
H
873
L
ARG
F
184
R
HIS
H
873
L
ARG
F
254
R
GLU
H
898
L
SER
F
886
R
GLU
H
898
L
PRO
F
887
R
GLY
H
911
L
GLN
F
876
R
GLY
H
911
L
THR
F
878
R
GLU
H
912
L
THR
F
878
R
GLU
H
912
L
CYS
F
879
R
GLU
H
912
L
VAL
F
880
R
THR
H
913
L
GLN
F
876
R
THR
H
913
L
PRO
F
877
R
THR
H
913
L
THR
F
878
R
GLN
H
920
L
LYS
F
200
R
SER
H
923
L
LYS
F
200
R
SER
H
923
L
SER
F
225
R
SER
H
923
L
ASN
F
226
R
PRO
H
924
L
SER
F
225
R
PRO
H
924
L
GLY
F
228
R
MET
H
925
L
ILE
F
224
R
MET
H
925
L
SER
F
225
R
PHE
H
926
L
ASN
F
206
R
PHE
H
926
L
ILE
F
223
R
PHE
H
926
L
ILE
F
224
R
PHE
H
926
L
SER
F
225
R
PHE
H
926
L
GLY
F
228
R
PHE
H
926
L
GLU
F
229
R
GLY
H
927
L
ILE
F
224
R
SER
H
952
L
VAL
F
875
R
ARG
H
954
L
LEU
F
872
R
ARG
H
954
L
ASN
F
873
R
SER
H
964
L
ASP
F
80
R
SER
H
965
L
LYS
F
79
R
SER
H
965
L
ASP
F
80
R
LEU
H
971
L
PHE
F
819
R
LEU
H
971
L
VAL
F
822
R
LEU
H
972
L
GLN
F
434
R
LEU
H
972
L
PHE
F
819
R
LEU
H
972
L
VAL
F
822
R
ASP
H
973
L
GLN
F
434
R
ASP
H
973
L
PHE
F
819
R
GLY
H
975
L
ARG
F
564
R
HIS
H
977
L
ASN
F
504
R
HIS
H
977
L
ASN
F
559
R
HIS
H
977
L
TYR
F
560
R
CYS
H
979
L
LYS
F
556
- Title of columns started by 'R:' means Receptor, 'L:' means Ligand
O00299etQ99650_P00533vIIIA.1
compound to ligand contacts only (residues & atoms)
Receptor
R: Atom
R: Residue
R: Chain
R: Residue number
Ligand
L: Atom
L: Residue
L: Chain
L: Residue Number
R
OE1
GLN
H
378
L
HE1
PHE
F
884
R
CD
GLU
H
676
L
HZ2
LYS
F
271
R
OE1
GLU
H
676
L
NZ
LYS
F
271
R
OE1
GLU
H
676
L
HZ1
LYS
F
271
R
OE1
GLU
H
676
L
HZ2
LYS
F
271
R
OE1
GLU
H
676
L
HZ3
LYS
F
271
R
OE2
GLU
H
676
L
HZ2
LYS
F
271
R
N
ASP
H
867
L
HB
THR
F
235
R
N
ASP
H
867
L
HG21
THR
F
235
R
N
ASP
H
867
L
HG23
THR
F
235
R
CA
ASP
H
867
L
HB
THR
F
235
R
CA
ASP
H
867
L
HG23
THR
F
235
R
C
ASP
H
867
L
O
THR
F
235
R
C
ASP
H
867
L
HB
THR
F
235
R
CB
ASP
H
867
L
HH12
ARG
F
227
R
CB
ASP
H
867
L
HH22
ARG
F
227
R
CB
ASP
H
867
L
CA
THR
F
235
R
CB
ASP
H
867
L
C
THR
F
235
R
CB
ASP
H
867
L
O
THR
F
235
R
CB
ASP
H
867
L
CB
THR
F
235
R
CB
ASP
H
867
L
OG1
THR
F
235
R
CB
ASP
H
867
L
CG2
THR
F
235
R
CB
ASP
H
867
L
HA
THR
F
235
R
CB
ASP
H
867
L
HB
THR
F
235
R
CB
ASP
H
867
L
HG21
THR
F
235
R
CB
ASP
H
867
L
HG22
THR
F
235
R
CB
ASP
H
867
L
HG23
THR
F
235
R
O
ASP
H
867
L
O
THR
F
235
R
O
ASP
H
867
L
HB
THR
F
235
R
CG
ASP
H
867
L
NH2
ARG
F
227
R
CG
ASP
H
867
L
HH12
ARG
F
227
R
CG
ASP
H
867
L
HH21
ARG
F
227
R
CG
ASP
H
867
L
HH22
ARG
F
227
R
CG
ASP
H
867
L
CA
THR
F
235
R
CG
ASP
H
867
L
CB
THR
F
235
R
CG
ASP
H
867
L
OG1
THR
F
235
R
CG
ASP
H
867
L
CG2
THR
F
235
R
CG
ASP
H
867
L
HA
THR
F
235
R
CG
ASP
H
867
L
HB
THR
F
235
R
CG
ASP
H
867
L
HG21
THR
F
235
R
CG
ASP
H
867
L
HG22
THR
F
235
R
CG
ASP
H
867
L
HG23
THR
F
235
R
OD1
ASP
H
867
L
CZ
ARG
F
227
R
OD1
ASP
H
867
L
NH1
ARG
F
227
R
OD1
ASP
H
867
L
NH2
ARG
F
227
R
OD1
ASP
H
867
L
HH12
ARG
F
227
R
OD1
ASP
H
867
L
HH21
ARG
F
227
R
OD1
ASP
H
867
L
HH22
ARG
F
227
R
OD1
ASP
H
867
L
CB
THR
F
235
R
OD1
ASP
H
867
L
CG2
THR
F
235
R
OD1
ASP
H
867
L
HB
THR
F
235
R
OD1
ASP
H
867
L
HG21
THR
F
235
R
OD1
ASP
H
867
L
HG22
THR
F
235
R
OD1
ASP
H
867
L
HG23
THR
F
235
R
OD2
ASP
H
867
L
NH2
ARG
F
227
R
OD2
ASP
H
867
L
HH12
ARG
F
227
R
OD2
ASP
H
867
L
HH21
ARG
F
227
R
OD2
ASP
H
867
L
HH22
ARG
F
227
R
OD2
ASP
H
867
L
CA
THR
F
235
R
OD2
ASP
H
867
L
CB
THR
F
235
R
OD2
ASP
H
867
L
OG1
THR
F
235
R
OD2
ASP
H
867
L
CG2
THR
F
235
R
OD2
ASP
H
867
L
HA
THR
F
235
R
OD2
ASP
H
867
L
HB
THR
F
235
R
OD2
ASP
H
867
L
HG1
THR
F
235
R
OD2
ASP
H
867
L
HG21
THR
F
235
R
OD2
ASP
H
867
L
HG22
THR
F
235
R
OD2
ASP
H
867
L
HG23
THR
F
235
R
N
GLY
H
869
L
HG2
GLN
F
237
R
N
GLY
H
869
L
HE21
GLN
F
237
R
CA
GLY
H
869
L
NE2
GLN
F
237
R
CA
GLY
H
869
L
HG2
GLN
F
237
R
CA
GLY
H
869
L
HE21
GLN
F
237
R
C
GLY
H
869
L
HG2
GLN
F
237
R
C
GLY
H
869
L
HE21
GLN
F
237
R
C
GLY
H
869
L
HG3
PRO
F
251
R
O
GLY
H
869
L
OH
TYR
F
204
R
O
GLY
H
869
L
HH
TYR
F
204
R
O
GLY
H
869
L
HG2
GLN
F
237
R
O
GLY
H
869
L
HE21
GLN
F
237
R
O
GLY
H
869
L
CB
PRO
F
251
R
O
GLY
H
869
L
HB2
PRO
F
251
R
O
GLY
H
869
L
HB3
PRO
F
251
R
O
GLY
H
869
L
HG3
PRO
F
251
R
N
SER
H
870
L
HG3
PRO
F
251
R
CA
SER
H
870
L
CG
PRO
F
251
R
CA
SER
H
870
L
HB2
PRO
F
251
R
CA
SER
H
870
L
HG2
PRO
F
251
R
CA
SER
H
870
L
HG3
PRO
F
251
R
C
SER
H
870
L
CG
PRO
F
251
R
C
SER
H
870
L
HG2
PRO
F
251
R
C
SER
H
870
L
HG3
PRO
F
251
R
CB
SER
H
870
L
HB2
PRO
F
251
R
CB
SER
H
870
L
HG2
PRO
F
251
R
CB
SER
H
870
L
HG3
PRO
F
251
R
CB
SER
H
870
L
OE1
GLU
F
252
R
OG
SER
H
870
L
CG
PRO
F
251
R
OG
SER
H
870
L
HB2
PRO
F
251
R
OG
SER
H
870
L
HG2
PRO
F
251
R
OG
SER
H
870
L
HG3
PRO
F
251
R
OG
SER
H
870
L
CD
GLU
F
252
R
OG
SER
H
870
L
OE1
GLU
F
252
R
OG
SER
H
870
L
HG2
GLU
F
252
R
N
CYS
H
871
L
CG
PRO
F
251
R
N
CYS
H
871
L
CD
PRO
F
251
R
N
CYS
H
871
L
HG2
PRO
F
251
R
N
CYS
H
871
L
HG3
PRO
F
251
R
N
CYS
H
871
L
HD3
PRO
F
251
R
CA
CYS
H
871
L
HG2
PRO
F
251
R
CA
CYS
H
871
L
HG3
PRO
F
251
R
CA
CYS
H
871
L
HD3
PRO
F
251
R
C
CYS
H
871
L
HG2
PRO
F
251
R
C
CYS
H
871
L
CG
GLU
F
252
R
C
CYS
H
871
L
HG2
GLU
F
252
R
C
CYS
H
871
L
HG3
GLU
F
252
R
C
CYS
H
871
L
HH21
ARG
F
254
R
CB
CYS
H
871
L
OG
SER
F
180
R
CB
CYS
H
871
L
HG
SER
F
180
R
CB
CYS
H
871
L
CD
PRO
F
251
R
CB
CYS
H
871
L
HG2
PRO
F
251
R
CB
CYS
H
871
L
HG3
PRO
F
251
R
CB
CYS
H
871
L
HD2
PRO
F
251
R
CB
CYS
H
871
L
HD3
PRO
F
251
R
O
CYS
H
871
L
HG2
PRO
F
251
R
O
CYS
H
871
L
HD3
PRO
F
251
R
O
CYS
H
871
L
CG
GLU
F
252
R
O
CYS
H
871
L
CD
GLU
F
252
R
O
CYS
H
871
L
OE1
GLU
F
252
R
O
CYS
H
871
L
HB3
GLU
F
252
R
O
CYS
H
871
L
HG2
GLU
F
252
R
O
CYS
H
871
L
HG3
GLU
F
252
R
O
CYS
H
871
L
NH2
ARG
F
254
R
O
CYS
H
871
L
HE
ARG
F
254
R
O
CYS
H
871
L
HH21
ARG
F
254
R
O
CYS
H
871
L
OD2
ASP
F
255
R
SG
CYS
H
871
L
OG1
THR
F
148
R
SG
CYS
H
871
L
HB
THR
F
148
R
SG
CYS
H
871
L
HG1
THR
F
148
R
SG
CYS
H
871
L
HB3
ASP
F
149
R
SG
CYS
H
871
L
OG1
THR
F
179
R
SG
CYS
H
871
L
HG1
THR
F
179
R
SG
CYS
H
871
L
CB
SER
F
180
R
SG
CYS
H
871
L
OG
SER
F
180
R
SG
CYS
H
871
L
HB3
SER
F
180
R
SG
CYS
H
871
L
HG
SER
F
180
R
N
GLY
H
872
L
HG3
GLU
F
252
R
N
GLY
H
872
L
NH2
ARG
F
254
R
N
GLY
H
872
L
HH21
ARG
F
254
R
N
GLY
H
872
L
HH22
ARG
F
254
R
CA
GLY
H
872
L
HG3
GLU
F
252
R
CA
GLY
H
872
L
CZ
ARG
F
254
R
CA
GLY
H
872
L
NH2
ARG
F
254
R
CA
GLY
H
872
L
HH21
ARG
F
254
R
CA
GLY
H
872
L
HH22
ARG
F
254
R
C
GLY
H
872
L
NH2
ARG
F
254
R
C
GLY
H
872
L
HH21
ARG
F
254
R
C
GLY
H
872
L
HH22
ARG
F
254
R
O
GLY
H
872
L
HH22
ARG
F
254
R
N
HIS
H
873
L
HH22
ARG
F
184
R
N
HIS
H
873
L
CZ
ARG
F
254
R
N
HIS
H
873
L
NH1
ARG
F
254
R
N
HIS
H
873
L
NH2
ARG
F
254
R
N
HIS
H
873
L
HH12
ARG
F
254
R
N
HIS
H
873
L
HH21
ARG
F
254
R
N
HIS
H
873
L
HH22
ARG
F
254
R
CA
HIS
H
873
L
NH2
ARG
F
254
R
CA
HIS
H
873
L
HH12
ARG
F
254
R
CA
HIS
H
873
L
HH22
ARG
F
254
R
C
HIS
H
873
L
HH12
ARG
F
254
R
C
HIS
H
873
L
HH22
ARG
F
254
R
CB
HIS
H
873
L
HH12
ARG
F
184
R
CB
HIS
H
873
L
HH22
ARG
F
184
R
CB
HIS
H
873
L
NH2
ARG
F
254
R
CB
HIS
H
873
L
HH12
ARG
F
254
R
CB
HIS
H
873
L
HH22
ARG
F
254
R
O
HIS
H
873
L
CZ
ARG
F
254
R
O
HIS
H
873
L
NH1
ARG
F
254
R
O
HIS
H
873
L
NH2
ARG
F
254
R
O
HIS
H
873
L
HH11
ARG
F
254
R
O
HIS
H
873
L
HH12
ARG
F
254
R
O
HIS
H
873
L
HH22
ARG
F
254
R
CG
HIS
H
873
L
OD2
ASP
F
149
R
CG
HIS
H
873
L
HB3
HIS
F
151
R
CG
HIS
H
873
L
HH22
ARG
F
184
R
CD2
HIS
H
873
L
CG
ASP
F
149
R
CD2
HIS
H
873
L
OD1
ASP
F
149
R
CD2
HIS
H
873
L
OD2
ASP
F
149
R
CD2
HIS
H
873
L
HB3
HIS
F
151
R
CD2
HIS
H
873
L
NH2
ARG
F
184
R
CD2
HIS
H
873
L
HH22
ARG
F
184
R
ND1
HIS
H
873
L
CB
HIS
F
151
R
ND1
HIS
H
873
L
HB2
HIS
F
151
R
ND1
HIS
H
873
L
HB3
HIS
F
151
R
CE1
HIS
H
873
L
CG
ASP
F
149
R
CE1
HIS
H
873
L
OD1
ASP
F
149
R
CE1
HIS
H
873
L
OD2
ASP
F
149
R
CE1
HIS
H
873
L
CB
HIS
F
151
R
CE1
HIS
H
873
L
CG
HIS
F
151
R
CE1
HIS
H
873
L
HB2
HIS
F
151
R
CE1
HIS
H
873
L
HB3
HIS
F
151
R
NE2
HIS
H
873
L
CG
ASP
F
149
R
NE2
HIS
H
873
L
OD1
ASP
F
149
R
NE2
HIS
H
873
L
OD2
ASP
F
149
R
NE2
HIS
H
873
L
CB
HIS
F
151
R
NE2
HIS
H
873
L
HA
HIS
F
151
R
NE2
HIS
H
873
L
HB2
HIS
F
151
R
NE2
HIS
H
873
L
HB3
HIS
F
151
R
CD
GLU
H
898
L
OG
SER
F
886
R
CD
GLU
H
898
L
HA
SER
F
886
R
OE1
GLU
H
898
L
CB
SER
F
886
R
OE1
GLU
H
898
L
OG
SER
F
886
R
OE1
GLU
H
898
L
HA
SER
F
886
R
OE1
GLU
H
898
L
HB3
SER
F
886
R
OE1
GLU
H
898
L
HG
SER
F
886
R
OE1
GLU
H
898
L
HA
PRO
F
887
R
OE2
GLU
H
898
L
OG
SER
F
886
R
OE2
GLU
H
898
L
HA
SER
F
886
R
OE2
GLU
H
898
L
HG
SER
F
886
R
O
GLY
H
911
L
NE2
GLN
F
876
R
O
GLY
H
911
L
HG2
GLN
F
876
R
O
GLY
H
911
L
HE21
GLN
F
876
R
O
GLY
H
911
L
HE22
GLN
F
876
R
O
GLY
H
911
L
H
THR
F
878
R
CA
GLU
H
912
L
HA
THR
F
878
R
CB
GLU
H
912
L
SG
CYS
F
879
R
CG
GLU
H
912
L
HA
THR
F
878
R
CG
GLU
H
912
L
N
CYS
F
879
R
CG
GLU
H
912
L
CA
CYS
F
879
R
CG
GLU
H
912
L
SG
CYS
F
879
R
CG
GLU
H
912
L
H
CYS
F
879
R
CG
GLU
H
912
L
HA
CYS
F
879
R
CD
GLU
H
912
L
SG
CYS
F
879
R
CD
GLU
H
912
L
H
CYS
F
879
R
CD
GLU
H
912
L
HA
CYS
F
879
R
OE1
GLU
H
912
L
CA
CYS
F
879
R
OE1
GLU
H
912
L
CB
CYS
F
879
R
OE1
GLU
H
912
L
SG
CYS
F
879
R
OE1
GLU
H
912
L
H
CYS
F
879
R
OE1
GLU
H
912
L
HA
CYS
F
879
R
OE1
GLU
H
912
L
HB3
CYS
F
879
R
OE1
GLU
H
912
L
N
VAL
F
880
R
OE1
GLU
H
912
L
H
VAL
F
880
R
N
THR
H
913
L
HG22
THR
F
878
R
N
THR
H
913
L
HG23
THR
F
878
R
CB
THR
H
913
L
OE1
GLN
F
876
R
CB
THR
H
913
L
HG22
THR
F
878
R
O
THR
H
913
L
HG23
THR
F
878
R
CG2
THR
H
913
L
CB
GLN
F
876
R
CG2
THR
H
913
L
CG
GLN
F
876
R
CG2
THR
H
913
L
CD
GLN
F
876
R
CG2
THR
H
913
L
OE1
GLN
F
876
R
CG2
THR
H
913
L
NE2
GLN
F
876
R
CG2
THR
H
913
L
HB3
GLN
F
876
R
CG2
THR
H
913
L
HE21
GLN
F
876
R
CG2
THR
H
913
L
HE22
GLN
F
876
R
CG2
THR
H
913
L
HB3
PRO
F
877
R
OG1
THR
H
913
L
OE1
GLN
F
876
R
OG1
THR
H
913
L
CB
PRO
F
877
R
OG1
THR
H
913
L
HB2
PRO
F
877
R
OG1
THR
H
913
L
HB3
PRO
F
877
R
OG1
THR
H
913
L
CG2
THR
F
878
R
OG1
THR
H
913
L
H
THR
F
878
R
OG1
THR
H
913
L
HG21
THR
F
878
R
OG1
THR
H
913
L
HG22
THR
F
878
R
OG1
THR
H
913
L
HG23
THR
F
878
R
CA
GLN
H
920
L
HZ3
LYS
F
200
R
CB
GLN
H
920
L
HZ3
LYS
F
200
R
CG
GLN
H
920
L
NZ
LYS
F
200
R
CG
GLN
H
920
L
HZ1
LYS
F
200
R
CG
GLN
H
920
L
HZ3
LYS
F
200
R
CD
GLN
H
920
L
HZ1
LYS
F
200
R
NE2
GLN
H
920
L
HZ1
LYS
F
200
R
CB
SER
H
923
L
HG2
LYS
F
200
R
CB
SER
H
923
L
O
SER
F
225
R
CB
SER
H
923
L
HA
SER
F
225
R
CB
SER
H
923
L
O
ASN
F
226
R
O
SER
H
923
L
HA
SER
F
225
R
OG
SER
H
923
L
CA
SER
F
225
R
OG
SER
H
923
L
C
SER
F
225
R
OG
SER
H
923
L
O
SER
F
225
R
OG
SER
H
923
L
HA
SER
F
225
R
OG
SER
H
923
L
HB3
SER
F
225
R
OG
SER
H
923
L
N
ASN
F
226
R
OG
SER
H
923
L
CA
ASN
F
226
R
OG
SER
H
923
L
C
ASN
F
226
R
OG
SER
H
923
L
O
ASN
F
226
R
C
PRO
H
924
L
HA
SER
F
225
R
O
PRO
H
924
L
H
SER
F
225
R
O
PRO
H
924
L
HA
SER
F
225
R
CG
PRO
H
924
L
HA2
GLY
F
228
R
CG
PRO
H
924
L
HA3
GLY
F
228
R
N
MET
H
925
L
HA
SER
F
225
R
CA
MET
H
925
L
H
SER
F
225
R
CA
MET
H
925
L
HA
SER
F
225
R
C
MET
H
925
L
H
SER
F
225
R
CG
MET
H
925
L
OG
SER
F
225
R
CG
MET
H
925
L
HG
SER
F
225
R
SD
MET
H
925
L
HD11
ILE
F
224
R
SD
MET
H
925
L
OG
SER
F
225
R
SD
MET
H
925
L
HG
SER
F
225
R
CE
MET
H
925
L
HD11
ILE
F
224
R
CE
MET
H
925
L
OG
SER
F
225
R
CE
MET
H
925
L
HG
SER
F
225
R
N
PHE
H
926
L
HA
ILE
F
224
R
N
PHE
H
926
L
HB
ILE
F
224
R
N
PHE
H
926
L
HG23
ILE
F
224
R
N
PHE
H
926
L
H
SER
F
225
R
CA
PHE
H
926
L
HA
ILE
F
224
R
CA
PHE
H
926
L
HG23
ILE
F
224
R
C
PHE
H
926
L
CG2
ILE
F
224
R
C
PHE
H
926
L
HG23
ILE
F
224
R
CB
PHE
H
926
L
O
ILE
F
223
R
CB
PHE
H
926
L
HA
ILE
F
224
R
CB
PHE
H
926
L
HG23
ILE
F
224
R
O
PHE
H
926
L
CB
ILE
F
224
R
O
PHE
H
926
L
CG2
ILE
F
224
R
O
PHE
H
926
L
HA
ILE
F
224
R
O
PHE
H
926
L
HB
ILE
F
224
R
O
PHE
H
926
L
HG21
ILE
F
224
R
O
PHE
H
926
L
HG22
ILE
F
224
R
O
PHE
H
926
L
HG23
ILE
F
224
R
CG
PHE
H
926
L
HD22
ASN
F
206
R
CD1
PHE
H
926
L
ND2
ASN
F
206
R
CD1
PHE
H
926
L
HD22
ASN
F
206
R
CD2
PHE
H
926
L
ND2
ASN
F
206
R
CD2
PHE
H
926
L
HD22
ASN
F
206
R
CD2
PHE
H
926
L
HA2
GLY
F
228
R
CD2
PHE
H
926
L
HG3
GLU
F
229
R
CE1
PHE
H
926
L
ND2
ASN
F
206
R
CE1
PHE
H
926
L
HD21
ASN
F
206
R
CE1
PHE
H
926
L
HD22
ASN
F
206
R
CE1
PHE
H
926
L
CG
GLU
F
229
R
CE1
PHE
H
926
L
CD
GLU
F
229
R
CE1
PHE
H
926
L
OE1
GLU
F
229
R
CE1
PHE
H
926
L
HG3
GLU
F
229
R
CE2
PHE
H
926
L
ND2
ASN
F
206
R
CE2
PHE
H
926
L
HD21
ASN
F
206
R
CE2
PHE
H
926
L
HD22
ASN
F
206
R
CE2
PHE
H
926
L
CA
GLY
F
228
R
CE2
PHE
H
926
L
HA2
GLY
F
228
R
CE2
PHE
H
926
L
N
GLU
F
229
R
CE2
PHE
H
926
L
CG
GLU
F
229
R
CE2
PHE
H
926
L
H
GLU
F
229
R
CE2
PHE
H
926
L
HG3
GLU
F
229
R
CZ
PHE
H
926
L
ND2
ASN
F
206
R
CZ
PHE
H
926
L
HD21
ASN
F
206
R
CZ
PHE
H
926
L
HD22
ASN
F
206
R
CZ
PHE
H
926
L
HA2
GLY
F
228
R
CZ
PHE
H
926
L
N
GLU
F
229
R
CZ
PHE
H
926
L
CB
GLU
F
229
R
CZ
PHE
H
926
L
CG
GLU
F
229
R
CZ
PHE
H
926
L
CD
GLU
F
229
R
CZ
PHE
H
926
L
OE1
GLU
F
229
R
CZ
PHE
H
926
L
H
GLU
F
229
R
CZ
PHE
H
926
L
HB2
GLU
F
229
R
CZ
PHE
H
926
L
HG2
GLU
F
229
R
CZ
PHE
H
926
L
HG3
GLU
F
229
R
N
GLY
H
927
L
HG23
ILE
F
224
R
CB
SER
H
952
L
HG23
VAL
F
875
R
OG
SER
H
952
L
CG2
VAL
F
875
R
OG
SER
H
952
L
HG22
VAL
F
875
R
OG
SER
H
952
L
HG23
VAL
F
875
R
CD
ARG
H
954
L
OD1
ASN
F
873
R
NE
ARG
H
954
L
CG
ASN
F
873
R
NE
ARG
H
954
L
OD1
ASN
F
873
R
NE
ARG
H
954
L
ND2
ASN
F
873
R
NE
ARG
H
954
L
HD22
ASN
F
873
R
NH2
ARG
H
954
L
HA
LEU
F
872
R
NH2
ARG
H
954
L
CG
ASN
F
873
R
NH2
ARG
H
954
L
OD1
ASN
F
873
R
NH2
ARG
H
954
L
ND2
ASN
F
873
R
NH2
ARG
H
954
L
H
ASN
F
873
R
NH2
ARG
H
954
L
HD22
ASN
F
873
R
CZ
ARG
H
954
L
CG
ASN
F
873
R
CZ
ARG
H
954
L
OD1
ASN
F
873
R
CZ
ARG
H
954
L
ND2
ASN
F
873
R
CZ
ARG
H
954
L
HD22
ASN
F
873
R
C
SER
H
964
L
OD1
ASP
F
80
R
O
SER
H
964
L
CG
ASP
F
80
R
O
SER
H
964
L
OD1
ASP
F
80
R
N
SER
H
965
L
OD1
ASP
F
80
R
N
SER
H
965
L
OD2
ASP
F
80
R
CB
SER
H
965
L
HZ2
LYS
F
79
R
O
SER
H
965
L
OD2
ASP
F
80
R
OG
SER
H
965
L
CE
LYS
F
79
R
OG
SER
H
965
L
NZ
LYS
F
79
R
OG
SER
H
965
L
HD3
LYS
F
79
R
OG
SER
H
965
L
HE2
LYS
F
79
R
OG
SER
H
965
L
HZ1
LYS
F
79
R
OG
SER
H
965
L
HZ2
LYS
F
79
R
C
LEU
H
971
L
CE1
PHE
F
819
R
C
LEU
H
971
L
HE1
PHE
F
819
R
C
LEU
H
971
L
HZ
PHE
F
819
R
O
LEU
H
971
L
CE1
PHE
F
819
R
O
LEU
H
971
L
HE1
PHE
F
819
R
O
LEU
H
971
L
CG2
VAL
F
822
R
O
LEU
H
971
L
HG21
VAL
F
822
R
O
LEU
H
971
L
HG23
VAL
F
822
R
N
LEU
H
972
L
CE1
PHE
F
819
R
N
LEU
H
972
L
CZ
PHE
F
819
R
N
LEU
H
972
L
HE1
PHE
F
819
R
N
LEU
H
972
L
HZ
PHE
F
819
R
CA
LEU
H
972
L
CE1
PHE
F
819
R
CA
LEU
H
972
L
CZ
PHE
F
819
R
CA
LEU
H
972
L
HE1
PHE
F
819
R
CA
LEU
H
972
L
HZ
PHE
F
819
R
C
LEU
H
972
L
CD1
PHE
F
819
R
C
LEU
H
972
L
CE1
PHE
F
819
R
C
LEU
H
972
L
CZ
PHE
F
819
R
C
LEU
H
972
L
HE1
PHE
F
819
R
C
LEU
H
972
L
HZ
PHE
F
819
R
O
LEU
H
972
L
CE1
PHE
F
819
R
O
LEU
H
972
L
CZ
PHE
F
819
R
O
LEU
H
972
L
HE1
PHE
F
819
R
O
LEU
H
972
L
HZ
PHE
F
819
R
O
LEU
H
972
L
HG21
VAL
F
822
R
CD1
LEU
H
972
L
CD
GLN
F
434
R
CD1
LEU
H
972
L
NE2
GLN
F
434
R
CD1
LEU
H
972
L
HG3
GLN
F
434
R
CD1
LEU
H
972
L
HE21
GLN
F
434
R
CD1
LEU
H
972
L
HE22
GLN
F
434
R
N
ASP
H
973
L
CD1
PHE
F
819
R
N
ASP
H
973
L
CE1
PHE
F
819
R
N
ASP
H
973
L
CE2
PHE
F
819
R
N
ASP
H
973
L
CZ
PHE
F
819
R
N
ASP
H
973
L
HE1
PHE
F
819
R
N
ASP
H
973
L
HE2
PHE
F
819
R
N
ASP
H
973
L
HZ
PHE
F
819
R
CA
ASP
H
973
L
CZ
PHE
F
819
R
CA
ASP
H
973
L
HZ
PHE
F
819
R
C
ASP
H
973
L
CE2
PHE
F
819
R
C
ASP
H
973
L
HE2
PHE
F
819
R
O
ASP
H
973
L
CG
PHE
F
819
R
O
ASP
H
973
L
CD2
PHE
F
819
R
O
ASP
H
973
L
CE2
PHE
F
819
R
O
ASP
H
973
L
CZ
PHE
F
819
R
O
ASP
H
973
L
HA
PHE
F
819
R
O
ASP
H
973
L
HD2
PHE
F
819
R
O
ASP
H
973
L
HE2
PHE
F
819
R
O
ASP
H
973
L
HZ
PHE
F
819
R
OD1
ASP
H
973
L
OE1
GLN
F
434
R
CA
GLY
H
975
L
HH22
ARG
F
564
R
CB
HIS
H
977
L
ND2
ASN
F
504
R
CB
HIS
H
977
L
HD21
ASN
F
504
R
CB
HIS
H
977
L
HD22
ASN
F
504
R
CG
HIS
H
977
L
ND2
ASN
F
504
R
CG
HIS
H
977
L
HD21
ASN
F
504
R
CG
HIS
H
977
L
HD22
ASN
F
504
R
CG
HIS
H
977
L
HD2
TYR
F
560
R
CD2
HIS
H
977
L
ND2
ASN
F
504
R
CD2
HIS
H
977
L
HD21
ASN
F
504
R
CD2
HIS
H
977
L
HD22
ASN
F
504
R
CD2
HIS
H
977
L
CD2
TYR
F
560
R
CD2
HIS
H
977
L
CE2
TYR
F
560
R
CD2
HIS
H
977
L
HB2
TYR
F
560
R
CD2
HIS
H
977
L
HD2
TYR
F
560
R
CD2
HIS
H
977
L
HE2
TYR
F
560
R
ND1
HIS
H
977
L
HD21
ASN
F
504
R
ND1
HIS
H
977
L
HD22
ASN
F
504
R
ND1
HIS
H
977
L
HD2
TYR
F
560
R
CE1
HIS
H
977
L
HD22
ASN
F
504
R
CE1
HIS
H
977
L
HD21
ASN
F
559
R
CE1
HIS
H
977
L
HB2
TYR
F
560
R
CE1
HIS
H
977
L
HD2
TYR
F
560
R
NE2
HIS
H
977
L
ND2
ASN
F
504
R
NE2
HIS
H
977
L
HD21
ASN
F
504
R
NE2
HIS
H
977
L
HD22
ASN
F
504
R
NE2
HIS
H
977
L
CB
TYR
F
560
R
NE2
HIS
H
977
L
CD2
TYR
F
560
R
NE2
HIS
H
977
L
HA
TYR
F
560
R
NE2
HIS
H
977
L
HB2
TYR
F
560
R
NE2
HIS
H
977
L
HD2
TYR
F
560
R
C
CYS
H
979
L
HZ3
LYS
F
556
R
O
CYS
H
979
L
HZ3
LYS
F
556
R
OXT
CYS
H
979
L
CE
LYS
F
556
R
OXT
CYS
H
979
L
NZ
LYS
F
556
R
OXT
CYS
H
979
L
HD3
LYS
F
556
R
OXT
CYS
H
979
L
HE2
LYS
F
556
R
OXT
CYS
H
979
L
HZ1
LYS
F
556
R
OXT
CYS
H
979
L
HZ2
LYS
F
556
R
OXT
CYS
H
979
L
HZ3
LYS
F
556
R
N
MET
A
1
L
CG
LYS
F
233
R
N
MET
A
1
L
CD
LYS
F
233
R
N
MET
A
1
L
CE
LYS
F
233
R
N
MET
A
1
L
HG2
LYS
F
233
R
N
MET
A
1
L
HG3
LYS
F
233
R
N
MET
A
1
L
HD3
LYS
F
233
R
N
MET
A
1
L
HE2
LYS
F
233
R
N
MET
A
1
L
HE3
LYS
F
233
R
N
MET
A
1
L
CB
VAL
F
238
R
N
MET
A
1
L
CG1
VAL
F
238
R
N
MET
A
1
L
HB
VAL
F
238
R
N
MET
A
1
L
HG11
VAL
F
238
R
N
MET
A
1
L
HG12
VAL
F
238
R
N
MET
A
1
L
HG13
VAL
F
238
R
CA
MET
A
1
L
CE
LYS
F
233
R
CA
MET
A
1
L
HG2
LYS
F
233
R
CA
MET
A
1
L
HE2
LYS
F
233
R
CA
MET
A
1
L
HB
VAL
F
238
R
CA
MET
A
1
L
HG11
VAL
F
238
R
CA
MET
A
1
L
HG12
VAL
F
238
R
C
MET
A
1
L
CD
LYS
F
233
R
C
MET
A
1
L
CE
LYS
F
233
R
C
MET
A
1
L
NZ
LYS
F
233
R
C
MET
A
1
L
HG2
LYS
F
233
R
C
MET
A
1
L
HD3
LYS
F
233
R
C
MET
A
1
L
HE2
LYS
F
233
R
C
MET
A
1
L
HE3
LYS
F
233
R
C
MET
A
1
L
HZ1
LYS
F
233
R
C
MET
A
1
L
HZ3
LYS
F
233
R
CB
MET
A
1
L
HE2
LYS
F
233
R
CB
MET
A
1
L
HB
VAL
F
238
R
O
MET
A
1
L
CG
LYS
F
233
R
O
MET
A
1
L
CD
LYS
F
233
R
O
MET
A
1
L
CE
LYS
F
233
R
O
MET
A
1
L
NZ
LYS
F
233
R
O
MET
A
1
L
HG2
LYS
F
233
R
O
MET
A
1
L
HD2
LYS
F
233
R
O
MET
A
1
L
HD3
LYS
F
233
R
O
MET
A
1
L
HE2
LYS
F
233
R
O
MET
A
1
L
HE3
LYS
F
233
R
O
MET
A
1
L
HZ1
LYS
F
233
R
O
MET
A
1
L
HZ2
LYS
F
233
R
O
MET
A
1
L
HZ3
LYS
F
233
R
CG
MET
A
1
L
HB
VAL
F
238
R
CG
MET
A
1
L
H
CYS
F
239
R
CG
MET
A
1
L
HB2
CYS
F
239
R
SD
MET
A
1
L
HB
THR
F
207
R
SD
MET
A
1
L
HG21
THR
F
207
R
SD
MET
A
1
L
HG23
THR
F
207
R
SD
MET
A
1
L
CB
CYS
F
239
R
SD
MET
A
1
L
SG
CYS
F
239
R
SD
MET
A
1
L
H
CYS
F
239
R
SD
MET
A
1
L
HB2
CYS
F
239
R
N
ALA
A
2
L
HD3
LYS
F
233
R
N
ALA
A
2
L
HE2
LYS
F
233
R
N
ALA
A
2
L
HZ3
LYS
F
233
R
CA
ALA
A
2
L
HD3
LYS
F
233
R
CA
ALA
A
2
L
HE2
LYS
F
233
R
CA
ALA
A
2
L
HZ3
LYS
F
233
R
C
ALA
A
2
L
HZ3
LYS
F
233
R
N
GLU
A
3
L
NZ
LYS
F
233
R
N
GLU
A
3
L
HZ1
LYS
F
233
R
N
GLU
A
3
L
HZ3
LYS
F
233
R
CG
GLU
A
3
L
HZ1
LYS
F
233
R
CG
GLU
A
3
L
HZ3
LYS
F
233
- Title of columns started by 'R:' means Receptor, 'L:' means Ligand
Krembil, Jurisica Lab. February 20, 2025 Database: 1.0.11.0