O00299etQ99650_P00533.1
compound to ligand contacts only (residues)
Receptor
R: Residue
R: Chain
R: Residue number
Ligand
L: Residue
L: Chain
L: Residue Number
R
PRO
A
101
L
GLU
K
734
R
GLU
A
150
L
LYS
K
737
R
VAL
A
152
L
ARG
K
670
R
ASP
A
153
L
PHE
K
667
R
ASP
A
153
L
ARG
K
670
R
ASP
A
153
L
ARG
K
671
R
ASP
A
153
L
VAL
K
674
R
GLU
A
154
L
ARG
K
670
R
THR
A
155
L
ARG
K
670
R
TYR
H
861
L
ARG
K
1052
R
TYR
H
861
L
ASN
K
1053
R
ALA
H
865
L
GLN
K
1056
R
SER
H
866
L
GLN
K
1056
R
ASP
H
867
L
GLN
K
1056
R
TYR
H
917
L
CYS
K
1049
R
TYR
H
917
L
ILE
K
1050
R
GLN
H
920
L
ASN
K
996
R
GLN
H
920
L
ARG
K
999
R
ALA
H
922
L
ASP
K
1003
R
MET
H
925
L
ALA
K
1000
R
PHE
H
926
L
GLU
K
1062
R
PHE
H
926
L
LYS
K
716
R
GLY
H
927
L
LYS
K
716
R
ASP
H
928
L
LEU
K
1066
R
ASP
H
928
L
LYS
K
716
R
ASP
H
930
L
ILE
K
715
R
ASP
H
930
L
LYS
K
716
R
ASP
H
930
L
VAL
K
717
R
ASP
H
930
L
TYR
K
727
R
SER
H
931
L
LYS
K
714
R
SER
H
931
L
TYR
K
727
R
LEU
H
932
L
LYS
K
714
R
PRO
H
933
L
GLU
K
709
R
PRO
H
933
L
PHE
K
712
R
PRO
H
933
L
LYS
K
713
R
PRO
H
933
L
LYS
K
714
R
THR
H
934
L
GLU
K
709
R
THR
H
934
L
THR
K
710
R
THR
H
934
L
PHE
K
712
R
ASN
H
935
L
THR
K
710
R
ASN
H
935
L
ILE
K
732
R
PRO
H
936
L
LYS
K
713
R
PRO
H
936
L
ILE
K
732
R
PRO
H
936
L
LYS
K
739
R
VAL
H
937
L
ILE
K
732
R
VAL
H
937
L
GLU
K
736
R
VAL
H
937
L
LYS
K
737
R
VAL
H
937
L
LYS
K
739
R
GLU
H
938
L
LYS
K
737
R
ALA
H
939
L
ASP
K
1009
R
ALA
H
939
L
LYS
K
737
R
PRO
H
940
L
ASP
K
1009
R
PRO
H
940
L
ARG
K
671
R
PRO
H
940
L
LYS
K
737
R
HIS
H
941
L
GLU
K
1005
R
HIS
H
941
L
ASP
K
1006
R
HIS
H
941
L
MET
K
1007
R
HIS
H
941
L
ASP
K
1008
R
HIS
H
941
L
LYS
K
739
R
GLN
H
948
L
THR
K
993
R
LEU
H
953
L
HIS
K
988
R
ARG
H
954
L
HIS
K
988
R
LEU
H
955
L
ARG
K
986
R
ALA
H
956
L
ARG
K
986
R
LEU
H
957
L
GLY
K
983
R
LEU
H
957
L
GLU
K
985
R
LEU
H
957
L
ARG
K
986
R
PRO
H
958
L
ARG
K
986
R
PRO
H
959
L
ASP
K
807
R
PRO
H
960
L
ASP
K
807
R
GLU
H
962
L
LYS
K
806
R
SER
H
965
L
PRO
K
1098
R
LEU
H
966
L
PRO
K
1098
R
SER
H
967
L
VAL
K
1097
R
SER
H
967
L
PRO
K
1098
R
SER
H
967
L
LYS
K
1099
R
SER
H
968
L
VAL
K
1097
- Title of columns started by 'R:' means Receptor, 'L:' means Ligand
O00299etQ99650_P00533.1
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
CG
TYR
H
861
L
ND2
ASN
K
1053
R
CG
TYR
H
861
L
HD21
ASN
K
1053
R
CG
TYR
H
861
L
HD22
ASN
K
1053
R
CD1
TYR
H
861
L
ND2
ASN
K
1053
R
CD1
TYR
H
861
L
HD21
ASN
K
1053
R
CD2
TYR
H
861
L
ND2
ASN
K
1053
R
CD2
TYR
H
861
L
HD21
ASN
K
1053
R
CD2
TYR
H
861
L
HD22
ASN
K
1053
R
CE1
TYR
H
861
L
HG2
ARG
K
1052
R
CE1
TYR
H
861
L
CB
ASN
K
1053
R
CE1
TYR
H
861
L
ND2
ASN
K
1053
R
CE1
TYR
H
861
L
HB2
ASN
K
1053
R
CE1
TYR
H
861
L
HD21
ASN
K
1053
R
CE2
TYR
H
861
L
HG2
ARG
K
1052
R
CE2
TYR
H
861
L
HG3
ARG
K
1052
R
CE2
TYR
H
861
L
ND2
ASN
K
1053
R
CE2
TYR
H
861
L
HB2
ASN
K
1053
R
CE2
TYR
H
861
L
HD21
ASN
K
1053
R
CE2
TYR
H
861
L
HD22
ASN
K
1053
R
OH
TYR
H
861
L
CA
ARG
K
1052
R
OH
TYR
H
861
L
CB
ARG
K
1052
R
OH
TYR
H
861
L
CG
ARG
K
1052
R
OH
TYR
H
861
L
CD
ARG
K
1052
R
OH
TYR
H
861
L
NE
ARG
K
1052
R
OH
TYR
H
861
L
HA
ARG
K
1052
R
OH
TYR
H
861
L
HB2
ARG
K
1052
R
OH
TYR
H
861
L
HB3
ARG
K
1052
R
OH
TYR
H
861
L
HG2
ARG
K
1052
R
OH
TYR
H
861
L
HG3
ARG
K
1052
R
OH
TYR
H
861
L
HD3
ARG
K
1052
R
OH
TYR
H
861
L
HE
ARG
K
1052
R
OH
TYR
H
861
L
CB
ASN
K
1053
R
OH
TYR
H
861
L
CG
ASN
K
1053
R
OH
TYR
H
861
L
ND2
ASN
K
1053
R
OH
TYR
H
861
L
HB2
ASN
K
1053
R
OH
TYR
H
861
L
HD21
ASN
K
1053
R
CZ
TYR
H
861
L
CG
ARG
K
1052
R
CZ
TYR
H
861
L
HA
ARG
K
1052
R
CZ
TYR
H
861
L
HG2
ARG
K
1052
R
CZ
TYR
H
861
L
HG3
ARG
K
1052
R
CZ
TYR
H
861
L
CB
ASN
K
1053
R
CZ
TYR
H
861
L
CG
ASN
K
1053
R
CZ
TYR
H
861
L
ND2
ASN
K
1053
R
CZ
TYR
H
861
L
HB2
ASN
K
1053
R
CZ
TYR
H
861
L
HD21
ASN
K
1053
R
CZ
TYR
H
861
L
HD22
ASN
K
1053
R
C
ALA
H
865
L
HE22
GLN
K
1056
R
O
ALA
H
865
L
NE2
GLN
K
1056
R
O
ALA
H
865
L
HE22
GLN
K
1056
R
C
SER
H
866
L
HE22
GLN
K
1056
R
O
SER
H
866
L
HE22
GLN
K
1056
R
N
ASP
H
867
L
NE2
GLN
K
1056
R
N
ASP
H
867
L
HE21
GLN
K
1056
R
N
ASP
H
867
L
HE22
GLN
K
1056
R
CA
ASP
H
867
L
NE2
GLN
K
1056
R
CA
ASP
H
867
L
HE21
GLN
K
1056
R
CA
ASP
H
867
L
HE22
GLN
K
1056
R
CB
ASP
H
867
L
HE21
GLN
K
1056
R
CG
ASP
H
867
L
NE2
GLN
K
1056
R
CG
ASP
H
867
L
HE21
GLN
K
1056
R
OD1
ASP
H
867
L
NE2
GLN
K
1056
R
OD1
ASP
H
867
L
HG3
GLN
K
1056
R
OD1
ASP
H
867
L
HE21
GLN
K
1056
R
OD1
ASP
H
867
L
HE22
GLN
K
1056
R
CE1
TYR
H
917
L
O
CYS
K
1049
R
CE1
TYR
H
917
L
H
ILE
K
1050
R
CE2
TYR
H
917
L
O
CYS
K
1049
R
OH
TYR
H
917
L
C
CYS
K
1049
R
OH
TYR
H
917
L
O
CYS
K
1049
R
OH
TYR
H
917
L
H
CYS
K
1049
R
OH
TYR
H
917
L
N
ILE
K
1050
R
OH
TYR
H
917
L
H
ILE
K
1050
R
CZ
TYR
H
917
L
C
CYS
K
1049
R
CZ
TYR
H
917
L
O
CYS
K
1049
R
CZ
TYR
H
917
L
N
ILE
K
1050
R
CZ
TYR
H
917
L
H
ILE
K
1050
R
NE2
GLN
H
920
L
HD22
ASN
K
996
R
OE1
GLN
H
920
L
OD1
ASN
K
996
R
OE1
GLN
H
920
L
NH1
ARG
K
999
R
OE1
GLN
H
920
L
HH11
ARG
K
999
R
OE1
GLN
H
920
L
HH12
ARG
K
999
R
CB
ALA
H
922
L
OD2
ASP
K
1003
R
CB
MET
H
925
L
HB1
ALA
K
1000
R
CG
MET
H
925
L
CB
ALA
K
1000
R
CG
MET
H
925
L
HA
ALA
K
1000
R
CG
MET
H
925
L
HB1
ALA
K
1000
R
CG
MET
H
925
L
HB2
ALA
K
1000
R
CG
MET
H
925
L
HB3
ALA
K
1000
R
SD
MET
H
925
L
CA
ALA
K
1000
R
SD
MET
H
925
L
CB
ALA
K
1000
R
SD
MET
H
925
L
O
ALA
K
1000
R
SD
MET
H
925
L
HB1
ALA
K
1000
R
SD
MET
H
925
L
HB2
ALA
K
1000
R
SD
MET
H
925
L
HB3
ALA
K
1000
R
CE
MET
H
925
L
CB
ALA
K
1000
R
CE
MET
H
925
L
HB1
ALA
K
1000
R
CE
MET
H
925
L
HB2
ALA
K
1000
R
CE
MET
H
925
L
HB3
ALA
K
1000
R
CB
PHE
H
926
L
OE1
GLU
K
1062
R
O
PHE
H
926
L
HZ2
LYS
K
716
R
CG
PHE
H
926
L
OE1
GLU
K
1062
R
CD2
PHE
H
926
L
OE1
GLU
K
1062
R
N
GLY
H
927
L
HZ2
LYS
K
716
R
CA
GLY
H
927
L
HD2
LYS
K
716
R
CA
GLY
H
927
L
HZ2
LYS
K
716
R
C
GLY
H
927
L
HD2
LYS
K
716
R
C
GLY
H
927
L
HZ2
LYS
K
716
R
N
ASP
H
928
L
HG3
LYS
K
716
R
N
ASP
H
928
L
HD2
LYS
K
716
R
N
ASP
H
928
L
HE3
LYS
K
716
R
N
ASP
H
928
L
HZ2
LYS
K
716
R
CA
ASP
H
928
L
HE3
LYS
K
716
R
CB
ASP
H
928
L
HG3
LYS
K
716
R
CB
ASP
H
928
L
HE3
LYS
K
716
R
CB
ASP
H
928
L
HD12
LEU
K
1066
R
O
ASP
H
928
L
HA
LYS
K
716
R
O
ASP
H
928
L
HG3
LYS
K
716
R
CG
ASP
H
928
L
CD1
LEU
K
1066
R
CG
ASP
H
928
L
HD12
LEU
K
1066
R
CG
ASP
H
928
L
HD13
LEU
K
1066
R
OD2
ASP
H
928
L
CD1
LEU
K
1066
R
OD2
ASP
H
928
L
HD11
LEU
K
1066
R
OD2
ASP
H
928
L
HD12
LEU
K
1066
R
OD2
ASP
H
928
L
HD13
LEU
K
1066
R
O
ASP
H
930
L
O
ILE
K
715
R
O
ASP
H
930
L
HA
LYS
K
716
R
O
ASP
H
930
L
HG21
VAL
K
717
R
O
ASP
H
930
L
HE1
TYR
K
727
R
C
SER
H
931
L
HB3
LYS
K
714
R
CB
SER
H
931
L
HB2
LYS
K
714
R
CB
SER
H
931
L
HB3
LYS
K
714
R
CB
SER
H
931
L
HD2
LYS
K
714
R
CB
SER
H
931
L
HD3
LYS
K
714
R
CB
SER
H
931
L
CE1
TYR
K
727
R
CB
SER
H
931
L
HE1
TYR
K
727
R
O
SER
H
931
L
C
LYS
K
714
R
O
SER
H
931
L
CB
LYS
K
714
R
O
SER
H
931
L
O
LYS
K
714
R
O
SER
H
931
L
HB2
LYS
K
714
R
O
SER
H
931
L
HB3
LYS
K
714
R
OG
SER
H
931
L
CB
LYS
K
714
R
OG
SER
H
931
L
HB2
LYS
K
714
R
OG
SER
H
931
L
HB3
LYS
K
714
R
OG
SER
H
931
L
HD2
LYS
K
714
R
OG
SER
H
931
L
HD3
LYS
K
714
R
OG
SER
H
931
L
CD1
TYR
K
727
R
OG
SER
H
931
L
CE1
TYR
K
727
R
OG
SER
H
931
L
CZ
TYR
K
727
R
OG
SER
H
931
L
HD1
TYR
K
727
R
OG
SER
H
931
L
HE1
TYR
K
727
R
C
LEU
H
932
L
HB3
LYS
K
714
R
C
LEU
H
932
L
HD2
LYS
K
714
R
O
LEU
H
932
L
HB3
LYS
K
714
R
O
LEU
H
932
L
HD2
LYS
K
714
R
N
PRO
H
933
L
HB3
LYS
K
714
R
C
PRO
H
933
L
O
PHE
K
712
R
C
PRO
H
933
L
HA
LYS
K
713
R
O
PRO
H
933
L
C
PHE
K
712
R
O
PRO
H
933
L
O
PHE
K
712
R
O
PRO
H
933
L
CA
LYS
K
713
R
O
PRO
H
933
L
HA
LYS
K
713
R
O
PRO
H
933
L
H
LYS
K
714
R
CG
PRO
H
933
L
OE1
GLU
K
709
R
CG
PRO
H
933
L
HG3
GLU
K
709
R
CD
PRO
H
933
L
HD2
LYS
K
714
R
C
THR
H
934
L
HA
THR
K
710
R
C
THR
H
934
L
O
PHE
K
712
R
CB
THR
H
934
L
HA
THR
K
710
R
CB
THR
H
934
L
HG23
THR
K
710
R
O
THR
H
934
L
C
THR
K
710
R
O
THR
H
934
L
O
THR
K
710
R
O
THR
H
934
L
HA
THR
K
710
R
O
THR
H
934
L
C
PHE
K
712
R
O
THR
H
934
L
O
PHE
K
712
R
O
THR
H
934
L
H
PHE
K
712
R
CG2
THR
H
934
L
HA
THR
K
710
R
CG2
THR
H
934
L
HG23
THR
K
710
R
OG1
THR
H
934
L
HG3
GLU
K
709
R
OG1
THR
H
934
L
HA
THR
K
710
R
C
ASN
H
935
L
HD12
ILE
K
732
R
CB
ASN
H
935
L
O
THR
K
710
R
O
ASN
H
935
L
O
THR
K
710
R
O
ASN
H
935
L
CD1
ILE
K
732
R
O
ASN
H
935
L
HB
ILE
K
732
R
O
ASN
H
935
L
HG21
ILE
K
732
R
O
ASN
H
935
L
HD12
ILE
K
732
R
O
ASN
H
935
L
HD13
ILE
K
732
R
ND2
ASN
H
935
L
HB
THR
K
710
R
N
PRO
H
936
L
CD1
ILE
K
732
R
N
PRO
H
936
L
HD12
ILE
K
732
R
N
PRO
H
936
L
HD13
ILE
K
732
R
CA
PRO
H
936
L
CD1
ILE
K
732
R
CA
PRO
H
936
L
HG21
ILE
K
732
R
CA
PRO
H
936
L
HD11
ILE
K
732
R
CA
PRO
H
936
L
HD12
ILE
K
732
R
CA
PRO
H
936
L
HD13
ILE
K
732
R
C
PRO
H
936
L
HG21
ILE
K
732
R
C
PRO
H
936
L
HD12
ILE
K
732
R
C
PRO
H
936
L
HD13
ILE
K
732
R
CB
PRO
H
936
L
HD2
LYS
K
713
R
CB
PRO
H
936
L
CD1
ILE
K
732
R
CB
PRO
H
936
L
HD11
ILE
K
732
R
CB
PRO
H
936
L
HD12
ILE
K
732
R
CB
PRO
H
936
L
HD13
ILE
K
732
R
CB
PRO
H
936
L
HE2
LYS
K
739
R
CG
PRO
H
936
L
CD
LYS
K
713
R
CG
PRO
H
936
L
HD2
LYS
K
713
R
CG
PRO
H
936
L
HD3
LYS
K
713
R
CG
PRO
H
936
L
HZ2
LYS
K
713
R
CG
PRO
H
936
L
HD11
ILE
K
732
R
CG
PRO
H
936
L
HD12
ILE
K
732
R
CD
PRO
H
936
L
HD2
LYS
K
713
R
CD
PRO
H
936
L
HD12
ILE
K
732
R
N
VAL
H
937
L
HG21
ILE
K
732
R
N
VAL
H
937
L
HD13
ILE
K
732
R
CA
VAL
H
937
L
HG21
ILE
K
732
R
CB
VAL
H
937
L
HG21
ILE
K
732
R
CB
VAL
H
937
L
O
GLU
K
736
R
CB
VAL
H
937
L
HG2
LYS
K
737
R
O
VAL
H
937
L
HE3
LYS
K
739
R
CG1
VAL
H
937
L
O
GLU
K
736
R
CG1
VAL
H
937
L
HA
LYS
K
737
R
CG1
VAL
H
937
L
HG2
LYS
K
737
R
CG1
VAL
H
937
L
HE2
LYS
K
737
R
CG2
VAL
H
937
L
HG21
ILE
K
732
R
C
GLU
H
938
L
HD2
LYS
K
737
R
C
GLU
H
938
L
HZ2
LYS
K
737
R
O
GLU
H
938
L
CD
LYS
K
737
R
O
GLU
H
938
L
CE
LYS
K
737
R
O
GLU
H
938
L
NZ
LYS
K
737
R
O
GLU
H
938
L
HD2
LYS
K
737
R
O
GLU
H
938
L
HE2
LYS
K
737
R
O
GLU
H
938
L
HZ1
LYS
K
737
R
O
GLU
H
938
L
HZ2
LYS
K
737
R
O
GLU
H
938
L
HZ3
LYS
K
737
R
N
ALA
H
939
L
HD2
LYS
K
737
R
N
ALA
H
939
L
HZ2
LYS
K
737
R
CA
ALA
H
939
L
HB3
LYS
K
737
R
CA
ALA
H
939
L
HD2
LYS
K
737
R
CA
ALA
H
939
L
HZ2
LYS
K
737
R
CB
ALA
H
939
L
CB
LYS
K
737
R
CB
ALA
H
939
L
O
LYS
K
737
R
CB
ALA
H
939
L
HB3
LYS
K
737
R
CB
ALA
H
939
L
HD2
LYS
K
737
R
CB
ALA
H
939
L
HB2
ASP
K
1009
R
C
PRO
H
940
L
OD2
ASP
K
1009
R
O
PRO
H
940
L
CG
ASP
K
1009
R
O
PRO
H
940
L
OD2
ASP
K
1009
R
CG
PRO
H
940
L
HH21
ARG
K
671
R
CD
PRO
H
940
L
HD2
LYS
K
737
R
CD
PRO
H
940
L
HZ2
LYS
K
737
R
CD
PRO
H
940
L
HZ3
LYS
K
737
R
CA
HIS
H
941
L
CB
ASP
K
1008
R
CA
HIS
H
941
L
OD2
ASP
K
1008
R
CA
HIS
H
941
L
HB2
ASP
K
1008
R
CA
HIS
H
941
L
HB3
ASP
K
1008
R
CB
HIS
H
941
L
CB
ASP
K
1008
R
CB
HIS
H
941
L
CG
ASP
K
1008
R
CB
HIS
H
941
L
OD2
ASP
K
1008
R
CB
HIS
H
941
L
HB2
ASP
K
1008
R
CB
HIS
H
941
L
HB3
ASP
K
1008
R
CG
HIS
H
941
L
CB
ASP
K
1008
R
CG
HIS
H
941
L
CG
ASP
K
1008
R
CG
HIS
H
941
L
OD2
ASP
K
1008
R
CG
HIS
H
941
L
HB2
ASP
K
1008
R
CG
HIS
H
941
L
HB3
ASP
K
1008
R
CD2
HIS
H
941
L
CB
ASP
K
1008
R
CD2
HIS
H
941
L
OD2
ASP
K
1008
R
CD2
HIS
H
941
L
HB2
ASP
K
1008
R
CD2
HIS
H
941
L
HB3
ASP
K
1008
R
ND1
HIS
H
941
L
N
ASP
K
1008
R
ND1
HIS
H
941
L
CA
ASP
K
1008
R
ND1
HIS
H
941
L
C
ASP
K
1008
R
ND1
HIS
H
941
L
CB
ASP
K
1008
R
ND1
HIS
H
941
L
CG
ASP
K
1008
R
ND1
HIS
H
941
L
OD1
ASP
K
1008
R
ND1
HIS
H
941
L
OD2
ASP
K
1008
R
ND1
HIS
H
941
L
H
ASP
K
1008
R
ND1
HIS
H
941
L
HA
ASP
K
1008
R
ND1
HIS
H
941
L
HB2
ASP
K
1008
R
ND1
HIS
H
941
L
HB3
ASP
K
1008
R
CE1
HIS
H
941
L
HZ2
LYS
K
739
R
CE1
HIS
H
941
L
O
GLU
K
1005
R
CE1
HIS
H
941
L
HA
ASP
K
1006
R
CE1
HIS
H
941
L
N
MET
K
1007
R
CE1
HIS
H
941
L
H
MET
K
1007
R
CE1
HIS
H
941
L
N
ASP
K
1008
R
CE1
HIS
H
941
L
CA
ASP
K
1008
R
CE1
HIS
H
941
L
C
ASP
K
1008
R
CE1
HIS
H
941
L
CB
ASP
K
1008
R
CE1
HIS
H
941
L
O
ASP
K
1008
R
CE1
HIS
H
941
L
CG
ASP
K
1008
R
CE1
HIS
H
941
L
OD2
ASP
K
1008
R
CE1
HIS
H
941
L
H
ASP
K
1008
R
CE1
HIS
H
941
L
HB2
ASP
K
1008
R
CE1
HIS
H
941
L
HB3
ASP
K
1008
R
NE2
HIS
H
941
L
HZ3
LYS
K
739
R
NE2
HIS
H
941
L
O
GLU
K
1005
R
NE2
HIS
H
941
L
HA
ASP
K
1006
R
NE2
HIS
H
941
L
CB
ASP
K
1008
R
NE2
HIS
H
941
L
H
ASP
K
1008
R
NE2
HIS
H
941
L
HB2
ASP
K
1008
R
CD
GLN
H
948
L
HB
THR
K
993
R
NE2
GLN
H
948
L
CB
THR
K
993
R
NE2
GLN
H
948
L
CG2
THR
K
993
R
NE2
GLN
H
948
L
OG1
THR
K
993
R
NE2
GLN
H
948
L
HB
THR
K
993
R
NE2
GLN
H
948
L
HG21
THR
K
993
R
NE2
GLN
H
948
L
HG22
THR
K
993
R
CG
LEU
H
953
L
HD2
HIS
K
988
R
CD2
LEU
H
953
L
HB2
HIS
K
988
R
N
ARG
H
954
L
HD2
HIS
K
988
R
C
ARG
H
954
L
HD2
HIS
K
988
R
CB
ARG
H
954
L
NE2
HIS
K
988
R
CB
ARG
H
954
L
HE2
HIS
K
988
R
O
ARG
H
954
L
CD2
HIS
K
988
R
O
ARG
H
954
L
HD2
HIS
K
988
R
O
ARG
H
954
L
HE2
HIS
K
988
R
CD
ARG
H
954
L
HE2
HIS
K
988
R
CA
LEU
H
955
L
HG2
ARG
K
986
R
C
LEU
H
955
L
CA
ARG
K
986
R
C
LEU
H
955
L
CB
ARG
K
986
R
C
LEU
H
955
L
CG
ARG
K
986
R
C
LEU
H
955
L
HA
ARG
K
986
R
C
LEU
H
955
L
HB3
ARG
K
986
R
C
LEU
H
955
L
HG2
ARG
K
986
R
C
LEU
H
955
L
HD3
ARG
K
986
R
CB
LEU
H
955
L
HG2
ARG
K
986
R
CB
LEU
H
955
L
HD3
ARG
K
986
R
O
LEU
H
955
L
CA
ARG
K
986
R
O
LEU
H
955
L
C
ARG
K
986
R
O
LEU
H
955
L
CB
ARG
K
986
R
O
LEU
H
955
L
O
ARG
K
986
R
O
LEU
H
955
L
CG
ARG
K
986
R
O
LEU
H
955
L
CD
ARG
K
986
R
O
LEU
H
955
L
HA
ARG
K
986
R
O
LEU
H
955
L
HB2
ARG
K
986
R
O
LEU
H
955
L
HB3
ARG
K
986
R
O
LEU
H
955
L
HG2
ARG
K
986
R
O
LEU
H
955
L
HG3
ARG
K
986
R
O
LEU
H
955
L
HD3
ARG
K
986
R
N
ALA
H
956
L
CB
ARG
K
986
R
N
ALA
H
956
L
O
ARG
K
986
R
N
ALA
H
956
L
HA
ARG
K
986
R
N
ALA
H
956
L
HB3
ARG
K
986
R
N
ALA
H
956
L
HG2
ARG
K
986
R
N
ALA
H
956
L
HD3
ARG
K
986
R
CA
ALA
H
956
L
CA
ARG
K
986
R
CA
ALA
H
956
L
C
ARG
K
986
R
CA
ALA
H
956
L
CB
ARG
K
986
R
CA
ALA
H
956
L
O
ARG
K
986
R
CA
ALA
H
956
L
CG
ARG
K
986
R
CA
ALA
H
956
L
HA
ARG
K
986
R
CA
ALA
H
956
L
HB2
ARG
K
986
R
CA
ALA
H
956
L
HB3
ARG
K
986
R
CA
ALA
H
956
L
HG2
ARG
K
986
R
CA
ALA
H
956
L
HD3
ARG
K
986
R
C
ALA
H
956
L
CA
ARG
K
986
R
C
ALA
H
956
L
CB
ARG
K
986
R
C
ALA
H
956
L
O
ARG
K
986
R
C
ALA
H
956
L
CG
ARG
K
986
R
C
ALA
H
956
L
CD
ARG
K
986
R
C
ALA
H
956
L
HB2
ARG
K
986
R
C
ALA
H
956
L
HB3
ARG
K
986
R
C
ALA
H
956
L
HG2
ARG
K
986
R
C
ALA
H
956
L
HD2
ARG
K
986
R
C
ALA
H
956
L
HD3
ARG
K
986
R
CB
ALA
H
956
L
O
ARG
K
986
R
CB
ALA
H
956
L
HB3
ARG
K
986
R
O
ALA
H
956
L
CB
ARG
K
986
R
O
ALA
H
956
L
CD
ARG
K
986
R
O
ALA
H
956
L
HB2
ARG
K
986
R
O
ALA
H
956
L
HB3
ARG
K
986
R
O
ALA
H
956
L
HD2
ARG
K
986
R
O
ALA
H
956
L
HD3
ARG
K
986
R
O
ALA
H
956
L
HH11
ARG
K
986
R
N
LEU
H
957
L
CA
ARG
K
986
R
N
LEU
H
957
L
C
ARG
K
986
R
N
LEU
H
957
L
CB
ARG
K
986
R
N
LEU
H
957
L
O
ARG
K
986
R
N
LEU
H
957
L
CG
ARG
K
986
R
N
LEU
H
957
L
CD
ARG
K
986
R
N
LEU
H
957
L
NE
ARG
K
986
R
N
LEU
H
957
L
HA
ARG
K
986
R
N
LEU
H
957
L
HB2
ARG
K
986
R
N
LEU
H
957
L
HB3
ARG
K
986
R
N
LEU
H
957
L
HG2
ARG
K
986
R
N
LEU
H
957
L
HG3
ARG
K
986
R
N
LEU
H
957
L
HD2
ARG
K
986
R
N
LEU
H
957
L
HD3
ARG
K
986
R
N
LEU
H
957
L
HH11
ARG
K
986
R
CA
LEU
H
957
L
HA3
GLY
K
983
R
CA
LEU
H
957
L
CB
ARG
K
986
R
CA
LEU
H
957
L
CG
ARG
K
986
R
CA
LEU
H
957
L
CD
ARG
K
986
R
CA
LEU
H
957
L
NE
ARG
K
986
R
CA
LEU
H
957
L
NH1
ARG
K
986
R
CA
LEU
H
957
L
HB2
ARG
K
986
R
CA
LEU
H
957
L
HB3
ARG
K
986
R
CA
LEU
H
957
L
HG3
ARG
K
986
R
CA
LEU
H
957
L
HD2
ARG
K
986
R
CA
LEU
H
957
L
HD3
ARG
K
986
R
CA
LEU
H
957
L
HH11
ARG
K
986
R
C
LEU
H
957
L
HA3
GLY
K
983
R
C
LEU
H
957
L
CD
ARG
K
986
R
C
LEU
H
957
L
HB2
ARG
K
986
R
C
LEU
H
957
L
HD2
ARG
K
986
R
C
LEU
H
957
L
HD3
ARG
K
986
R
C
LEU
H
957
L
HH11
ARG
K
986
R
CB
LEU
H
957
L
CA
GLY
K
983
R
CB
LEU
H
957
L
C
GLY
K
983
R
CB
LEU
H
957
L
O
GLY
K
983
R
CB
LEU
H
957
L
HA2
GLY
K
983
R
CB
LEU
H
957
L
HA3
GLY
K
983
R
CB
LEU
H
957
L
CB
ARG
K
986
R
CB
LEU
H
957
L
CG
ARG
K
986
R
CB
LEU
H
957
L
CD
ARG
K
986
R
CB
LEU
H
957
L
NE
ARG
K
986
R
CB
LEU
H
957
L
H
ARG
K
986
R
CB
LEU
H
957
L
HB2
ARG
K
986
R
CB
LEU
H
957
L
HB3
ARG
K
986
R
CB
LEU
H
957
L
HG3
ARG
K
986
R
CB
LEU
H
957
L
HD2
ARG
K
986
R
CB
LEU
H
957
L
HD3
ARG
K
986
R
CB
LEU
H
957
L
HH11
ARG
K
986
R
O
LEU
H
957
L
HB2
ARG
K
986
R
O
LEU
H
957
L
HD2
ARG
K
986
R
CG
LEU
H
957
L
CA
GLY
K
983
R
CG
LEU
H
957
L
C
GLY
K
983
R
CG
LEU
H
957
L
O
GLY
K
983
R
CG
LEU
H
957
L
HA2
GLY
K
983
R
CG
LEU
H
957
L
HA3
GLY
K
983
R
CG
LEU
H
957
L
CB
ARG
K
986
R
CG
LEU
H
957
L
CG
ARG
K
986
R
CG
LEU
H
957
L
CD
ARG
K
986
R
CG
LEU
H
957
L
NE
ARG
K
986
R
CG
LEU
H
957
L
NH1
ARG
K
986
R
CG
LEU
H
957
L
CZ
ARG
K
986
R
CG
LEU
H
957
L
H
ARG
K
986
R
CG
LEU
H
957
L
HB2
ARG
K
986
R
CG
LEU
H
957
L
HB3
ARG
K
986
R
CG
LEU
H
957
L
HG2
ARG
K
986
R
CG
LEU
H
957
L
HG3
ARG
K
986
R
CG
LEU
H
957
L
HD2
ARG
K
986
R
CG
LEU
H
957
L
HD3
ARG
K
986
R
CG
LEU
H
957
L
HE
ARG
K
986
R
CG
LEU
H
957
L
HH11
ARG
K
986
R
CD1
LEU
H
957
L
CA
GLY
K
983
R
CD1
LEU
H
957
L
C
GLY
K
983
R
CD1
LEU
H
957
L
O
GLY
K
983
R
CD1
LEU
H
957
L
HA2
GLY
K
983
R
CD1
LEU
H
957
L
HA3
GLY
K
983
R
CD1
LEU
H
957
L
N
GLU
K
985
R
CD1
LEU
H
957
L
CA
GLU
K
985
R
CD1
LEU
H
957
L
C
GLU
K
985
R
CD1
LEU
H
957
L
CB
GLU
K
985
R
CD1
LEU
H
957
L
H
GLU
K
985
R
CD1
LEU
H
957
L
HB2
GLU
K
985
R
CD1
LEU
H
957
L
N
ARG
K
986
R
CD1
LEU
H
957
L
CA
ARG
K
986
R
CD1
LEU
H
957
L
CB
ARG
K
986
R
CD1
LEU
H
957
L
CG
ARG
K
986
R
CD1
LEU
H
957
L
CD
ARG
K
986
R
CD1
LEU
H
957
L
NE
ARG
K
986
R
CD1
LEU
H
957
L
H
ARG
K
986
R
CD1
LEU
H
957
L
HB2
ARG
K
986
R
CD1
LEU
H
957
L
HB3
ARG
K
986
R
CD1
LEU
H
957
L
HG2
ARG
K
986
R
CD1
LEU
H
957
L
HG3
ARG
K
986
R
CD1
LEU
H
957
L
HD2
ARG
K
986
R
CD1
LEU
H
957
L
HD3
ARG
K
986
R
CD1
LEU
H
957
L
HE
ARG
K
986
R
CD2
LEU
H
957
L
N
GLY
K
983
R
CD2
LEU
H
957
L
CA
GLY
K
983
R
CD2
LEU
H
957
L
C
GLY
K
983
R
CD2
LEU
H
957
L
O
GLY
K
983
R
CD2
LEU
H
957
L
H
GLY
K
983
R
CD2
LEU
H
957
L
HA2
GLY
K
983
R
CD2
LEU
H
957
L
HA3
GLY
K
983
R
CD2
LEU
H
957
L
CG
ARG
K
986
R
CD2
LEU
H
957
L
CD
ARG
K
986
R
CD2
LEU
H
957
L
NE
ARG
K
986
R
CD2
LEU
H
957
L
NH1
ARG
K
986
R
CD2
LEU
H
957
L
CZ
ARG
K
986
R
CD2
LEU
H
957
L
HG3
ARG
K
986
R
CD2
LEU
H
957
L
HD2
ARG
K
986
R
CD2
LEU
H
957
L
HE
ARG
K
986
R
CD2
LEU
H
957
L
HH11
ARG
K
986
R
N
PRO
H
958
L
HD2
ARG
K
986
R
N
PRO
H
958
L
HH11
ARG
K
986
R
CG
PRO
H
958
L
HH11
ARG
K
986
R
CG
PRO
H
958
L
HH12
ARG
K
986
R
CD
PRO
H
958
L
NH1
ARG
K
986
R
CD
PRO
H
958
L
HD2
ARG
K
986
R
CD
PRO
H
958
L
HH11
ARG
K
986
R
CD
PRO
H
958
L
HH12
ARG
K
986
R
CA
PRO
H
959
L
HB2
ASP
K
807
R
CB
PRO
H
959
L
HB2
ASP
K
807
R
CG
PRO
H
960
L
OD1
ASP
K
807
R
CD
PRO
H
960
L
OD1
ASP
K
807
R
CD
PRO
H
960
L
HB2
ASP
K
807
R
CG
GLU
H
962
L
HZ2
LYS
K
806
R
CD
GLU
H
962
L
HZ2
LYS
K
806
R
OE1
GLU
H
962
L
NZ
LYS
K
806
R
OE1
GLU
H
962
L
HZ1
LYS
K
806
R
OE1
GLU
H
962
L
HZ2
LYS
K
806
R
OE1
GLU
H
962
L
HZ3
LYS
K
806
R
OG
SER
H
965
L
HA
PRO
K
1098
R
O
LEU
H
966
L
C
PRO
K
1098
R
O
LEU
H
966
L
O
PRO
K
1098
R
C
SER
H
967
L
HG11
VAL
K
1097
R
C
SER
H
967
L
HG12
VAL
K
1097
R
O
SER
H
967
L
CG1
VAL
K
1097
R
O
SER
H
967
L
HB
VAL
K
1097
R
O
SER
H
967
L
HG11
VAL
K
1097
R
O
SER
H
967
L
HG12
VAL
K
1097
R
OG
SER
H
967
L
O
PRO
K
1098
R
OG
SER
H
967
L
O
LYS
K
1099
R
N
SER
H
968
L
HG11
VAL
K
1097
R
CA
SER
H
968
L
HG11
VAL
K
1097
R
CB
SER
H
968
L
CG1
VAL
K
1097
R
CB
SER
H
968
L
HG11
VAL
K
1097
R
CB
SER
H
968
L
HG21
VAL
K
1097
R
OG
SER
H
968
L
CB
VAL
K
1097
R
OG
SER
H
968
L
CG1
VAL
K
1097
R
OG
SER
H
968
L
CG2
VAL
K
1097
R
OG
SER
H
968
L
HB
VAL
K
1097
R
OG
SER
H
968
L
HG11
VAL
K
1097
R
OG
SER
H
968
L
HG12
VAL
K
1097
R
OG
SER
H
968
L
HG21
VAL
K
1097
R
CB
PRO
A
101
L
OE1
GLU
K
734
R
CB
PRO
A
101
L
HG3
GLU
K
734
R
CG
PRO
A
101
L
HG3
GLU
K
734
R
CG
GLU
A
150
L
HZ1
LYS
K
737
R
CD
GLU
A
150
L
HZ1
LYS
K
737
R
OE1
GLU
A
150
L
CE
LYS
K
737
R
OE1
GLU
A
150
L
NZ
LYS
K
737
R
OE1
GLU
A
150
L
HE2
LYS
K
737
R
OE1
GLU
A
150
L
HE3
LYS
K
737
R
OE1
GLU
A
150
L
HZ1
LYS
K
737
R
C
VAL
A
152
L
NH1
ARG
K
670
R
C
VAL
A
152
L
HD3
ARG
K
670
R
C
VAL
A
152
L
HH11
ARG
K
670
R
C
VAL
A
152
L
HH12
ARG
K
670
R
O
VAL
A
152
L
CD
ARG
K
670
R
O
VAL
A
152
L
NE
ARG
K
670
R
O
VAL
A
152
L
NH1
ARG
K
670
R
O
VAL
A
152
L
NH2
ARG
K
670
R
O
VAL
A
152
L
CZ
ARG
K
670
R
O
VAL
A
152
L
HD3
ARG
K
670
R
O
VAL
A
152
L
HH11
ARG
K
670
R
O
VAL
A
152
L
HH12
ARG
K
670
R
O
VAL
A
152
L
HH22
ARG
K
670
R
N
ASP
A
153
L
NH1
ARG
K
670
R
N
ASP
A
153
L
HD3
ARG
K
670
R
N
ASP
A
153
L
HH11
ARG
K
670
R
N
ASP
A
153
L
HH12
ARG
K
670
R
CA
ASP
A
153
L
HD2
PHE
K
667
R
CA
ASP
A
153
L
HE2
PHE
K
667
R
CA
ASP
A
153
L
CD
ARG
K
670
R
CA
ASP
A
153
L
NH1
ARG
K
670
R
CA
ASP
A
153
L
HD2
ARG
K
670
R
CA
ASP
A
153
L
HD3
ARG
K
670
R
CA
ASP
A
153
L
HH11
ARG
K
670
R
CA
ASP
A
153
L
HH12
ARG
K
670
R
C
ASP
A
153
L
HD2
PHE
K
667
R
C
ASP
A
153
L
HE2
PHE
K
667
R
C
ASP
A
153
L
NH1
ARG
K
670
R
C
ASP
A
153
L
HD3
ARG
K
670
R
C
ASP
A
153
L
HH11
ARG
K
670
R
C
ASP
A
153
L
HH12
ARG
K
670
R
CB
ASP
A
153
L
CD2
PHE
K
667
R
CB
ASP
A
153
L
CE2
PHE
K
667
R
CB
ASP
A
153
L
HD2
PHE
K
667
R
CB
ASP
A
153
L
HE2
PHE
K
667
R
CB
ASP
A
153
L
HB3
ARG
K
670
R
CB
ASP
A
153
L
HD3
ARG
K
670
R
CB
ASP
A
153
L
HH11
ARG
K
670
R
O
ASP
A
153
L
CD2
PHE
K
667
R
O
ASP
A
153
L
HD2
PHE
K
667
R
O
ASP
A
153
L
HE2
PHE
K
667
R
O
ASP
A
153
L
NH1
ARG
K
670
R
O
ASP
A
153
L
HD2
ARG
K
670
R
O
ASP
A
153
L
HH11
ARG
K
670
R
O
ASP
A
153
L
HH12
ARG
K
670
R
CG
ASP
A
153
L
HE2
PHE
K
667
R
CG
ASP
A
153
L
CB
ARG
K
670
R
CG
ASP
A
153
L
HB2
ARG
K
670
R
CG
ASP
A
153
L
HB3
ARG
K
670
R
CG
ASP
A
153
L
HD3
ARG
K
670
R
OD1
ASP
A
153
L
CB
ARG
K
670
R
OD1
ASP
A
153
L
CG
ARG
K
670
R
OD1
ASP
A
153
L
CD
ARG
K
670
R
OD1
ASP
A
153
L
HB2
ARG
K
670
R
OD1
ASP
A
153
L
HB3
ARG
K
670
R
OD1
ASP
A
153
L
HG2
ARG
K
670
R
OD1
ASP
A
153
L
HD2
ARG
K
670
R
OD1
ASP
A
153
L
HD3
ARG
K
670
R
OD1
ASP
A
153
L
HH11
ARG
K
670
R
OD1
ASP
A
153
L
HG23
VAL
K
674
R
OD2
ASP
A
153
L
HB3
ARG
K
670
R
OD2
ASP
A
153
L
HA
ARG
K
671
R
OD2
ASP
A
153
L
HG3
ARG
K
671
R
OD2
ASP
A
153
L
HG23
VAL
K
674
R
N
GLU
A
154
L
HH11
ARG
K
670
R
N
GLU
A
154
L
HH12
ARG
K
670
R
N
THR
A
155
L
HH12
ARG
K
670
R
CA
THR
A
155
L
HH12
ARG
K
670
R
CB
THR
A
155
L
HH12
ARG
K
670
R
OG1
THR
A
155
L
NH1
ARG
K
670
R
OG1
THR
A
155
L
NH2
ARG
K
670
R
OG1
THR
A
155
L
HH12
ARG
K
670
R
OG1
THR
A
155
L
HH22
ARG
K
670
- Title of columns started by 'R:' means Receptor, 'L:' means Ligand
Krembil, Jurisica Lab. February 20, 2025 Database: 1.0.11.0