Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
28666 | 3znf RC | cing | 1-original | 1 | MR format | nomenclature mapping |
H atom name in entry Original H atom name
NH1 ARG 1 NH1 ARG 1
NH2 ARG 1 NH2 ARG 1
1H ARG 1 HT1 ARG 1
2H ARG 1 HT3 ARG 1
3H ARG 1 HT2 ARG 1
HA ARG 1 HA ARG 1
1HB ARG 1 HB2 ARG 1
2HB ARG 1 HB1 ARG 1
1HG ARG 1 HG2 ARG 1
2HG ARG 1 HG1 ARG 1
1HD ARG 1 HD2 ARG 1
2HD ARG 1 HD1 ARG 1
HE ARG 1 HE ARG 1
1HH1 ARG 1 HH11 ARG 1
2HH1 ARG 1 HH12 ARG 1
1HH2 ARG 1 HH21 ARG 1
2HH2 ARG 1 HH22 ARG 1
HA PRO 2 HA PRO 2
1HB PRO 2 HB2 PRO 2
2HB PRO 2 HB1 PRO 2
1HG PRO 2 HG2 PRO 2
2HG PRO 2 HG1 PRO 2
1HD PRO 2 HD1 PRO 2
2HD PRO 2 HD2 PRO 2
OH TYR 3 OH TYR 3
H TYR 3 HN TYR 3
HA TYR 3 HA TYR 3
1HB TYR 3 HB2 TYR 3
2HB TYR 3 HB1 TYR 3
HD1 TYR 3 HD1 TYR 3
HD2 TYR 3 HD2 TYR 3
HE1 TYR 3 HE1 TYR 3
HE2 TYR 3 HE2 TYR 3
HH TYR 3 HH TYR 3
H HIS 4 HN HIS 4
HA HIS 4 HA HIS 4
1HB HIS 4 HB2 HIS 4
2HB HIS 4 HB1 HIS 4
HD1 HIS 4 HD1 HIS 4
HD2 HIS 4 HD2 HIS 4
HE1 HIS 4 HE1 HIS 4
H CYS 5 HN CYS 5
HA CYS 5 HA CYS 5
1HB CYS 5 HB2 CYS 5
2HB CYS 5 HB1 CYS 5
H SER 6 HN SER 6
HA SER 6 HA SER 6
1HB SER 6 HB2 SER 6
2HB SER 6 HB1 SER 6
HG SER 6 HG1 SER 6
OH TYR 7 OH TYR 7
H TYR 7 HN TYR 7
HA TYR 7 HA TYR 7
1HB TYR 7 HB2 TYR 7
2HB TYR 7 HB1 TYR 7
HD1 TYR 7 HD1 TYR 7
HD2 TYR 7 HD2 TYR 7
HE1 TYR 7 HE1 TYR 7
HE2 TYR 7 HE2 TYR 7
HH TYR 7 HH TYR 7
H CYS 8 HN CYS 8
HA CYS 8 HA CYS 8
1HB CYS 8 HB2 CYS 8
2HB CYS 8 HB1 CYS 8
H ASN 9 HN ASN 9
HA ASN 9 HA ASN 9
1HB ASN 9 HB2 ASN 9
2HB ASN 9 HB1 ASN 9
1HD2 ASN 9 HD22 ASN 9
2HD2 ASN 9 HD21 ASN 9
H PHE 10 HN PHE 10
HA PHE 10 HA PHE 10
1HB PHE 10 HB2 PHE 10
2HB PHE 10 HB1 PHE 10
HD1 PHE 10 HD1 PHE 10
HD2 PHE 10 HD2 PHE 10
HE1 PHE 10 HE1 PHE 10
HE2 PHE 10 HE2 PHE 10
HZ PHE 10 HZ PHE 10
H SER 11 HN SER 11
HA SER 11 HA SER 11
1HB SER 11 HB2 SER 11
2HB SER 11 HB1 SER 11
HG SER 11 HG1 SER 11
H PHE 12 HN PHE 12
HA PHE 12 HA PHE 12
1HB PHE 12 HB2 PHE 12
2HB PHE 12 HB1 PHE 12
HD1 PHE 12 HD1 PHE 12
HD2 PHE 12 HD2 PHE 12
HE1 PHE 12 HE1 PHE 12
HE2 PHE 12 HE2 PHE 12
HZ PHE 12 HZ PHE 12
H LYS 13 HN LYS 13
HA LYS 13 HA LYS 13
1HB LYS 13 HB2 LYS 13
2HB LYS 13 HB1 LYS 13
1HG LYS 13 HG2 LYS 13
2HG LYS 13 HG1 LYS 13
1HD LYS 13 HD2 LYS 13
2HD LYS 13 HD1 LYS 13
1HE LYS 13 HE2 LYS 13
2HE LYS 13 HE1 LYS 13
1HZ LYS 13 HZ3 LYS 13
2HZ LYS 13 HZ1 LYS 13
3HZ LYS 13 HZ2 LYS 13
H THR 14 HN THR 14
HA THR 14 HA THR 14
HB THR 14 HB THR 14
HG1 THR 14 HG1 THR 14
1HG2 THR 14 HG23 THR 14
2HG2 THR 14 HG22 THR 14
3HG2 THR 14 HG21 THR 14
H LYS 15 HN LYS 15
HA LYS 15 HA LYS 15
1HB LYS 15 HB2 LYS 15
2HB LYS 15 HB1 LYS 15
1HG LYS 15 HG2 LYS 15
2HG LYS 15 HG1 LYS 15
1HD LYS 15 HD2 LYS 15
2HD LYS 15 HD1 LYS 15
1HE LYS 15 HE2 LYS 15
2HE LYS 15 HE1 LYS 15
1HZ LYS 15 HZ2 LYS 15
2HZ LYS 15 HZ1 LYS 15
3HZ LYS 15 HZ3 LYS 15
H GLY 16 HN GLY 16
1HA GLY 16 HA2 GLY 16
2HA GLY 16 HA1 GLY 16
H ASN 17 HN ASN 17
HA ASN 17 HA ASN 17
1HB ASN 17 HB2 ASN 17
2HB ASN 17 HB1 ASN 17
1HD2 ASN 17 HD22 ASN 17
2HD2 ASN 17 HD21 ASN 17
H LEU 18 HN LEU 18
HA LEU 18 HA LEU 18
1HB LEU 18 HB2 LEU 18
2HB LEU 18 HB1 LEU 18
HG LEU 18 HG LEU 18
1HD1 LEU 18 HD13 LEU 18
2HD1 LEU 18 HD12 LEU 18
3HD1 LEU 18 HD11 LEU 18
1HD2 LEU 18 HD23 LEU 18
2HD2 LEU 18 HD22 LEU 18
3HD2 LEU 18 HD21 LEU 18
H THR 19 HN THR 19
HA THR 19 HA THR 19
HB THR 19 HB THR 19
HG1 THR 19 HG1 THR 19
1HG2 THR 19 HG21 THR 19
2HG2 THR 19 HG23 THR 19
3HG2 THR 19 HG22 THR 19
H LYS 20 HN LYS 20
HA LYS 20 HA LYS 20
1HB LYS 20 HB2 LYS 20
2HB LYS 20 HB1 LYS 20
1HG LYS 20 HG2 LYS 20
2HG LYS 20 HG1 LYS 20
1HD LYS 20 HD2 LYS 20
2HD LYS 20 HD1 LYS 20
1HE LYS 20 HE2 LYS 20
2HE LYS 20 HE1 LYS 20
1HZ LYS 20 HZ1 LYS 20
2HZ LYS 20 HZ2 LYS 20
3HZ LYS 20 HZ3 LYS 20
H HIS 21 HN HIS 21
HA HIS 21 HA HIS 21
1HB HIS 21 HB2 HIS 21
2HB HIS 21 HB1 HIS 21
HD1 HIS 21 HD1 HIS 21
HD2 HIS 21 HD2 HIS 21
HE1 HIS 21 HE1 HIS 21
H MET 22 HN MET 22
HA MET 22 HA MET 22
1HB MET 22 HB2 MET 22
2HB MET 22 HB1 MET 22
1HG MET 22 HG2 MET 22
2HG MET 22 HG1 MET 22
1HE MET 22 HE3 MET 22
2HE MET 22 HE2 MET 22
3HE MET 22 HE1 MET 22
H LYS 23 HN LYS 23
HA LYS 23 HA LYS 23
1HB LYS 23 HB2 LYS 23
2HB LYS 23 HB1 LYS 23
1HG LYS 23 HG2 LYS 23
2HG LYS 23 HG1 LYS 23
1HD LYS 23 HD2 LYS 23
2HD LYS 23 HD1 LYS 23
1HE LYS 23 HE2 LYS 23
2HE LYS 23 HE1 LYS 23
1HZ LYS 23 HZ2 LYS 23
2HZ LYS 23 HZ1 LYS 23
3HZ LYS 23 HZ3 LYS 23
H SER 24 HN SER 24
HA SER 24 HA SER 24
1HB SER 24 HB2 SER 24
2HB SER 24 HB1 SER 24
HG SER 24 HG1 SER 24
H LYS 25 HN LYS 25
HA LYS 25 HA LYS 25
1HB LYS 25 HB2 LYS 25
2HB LYS 25 HB1 LYS 25
1HG LYS 25 HG2 LYS 25
2HG LYS 25 HG1 LYS 25
1HD LYS 25 HD2 LYS 25
2HD LYS 25 HD1 LYS 25
1HE LYS 25 HE2 LYS 25
2HE LYS 25 HE1 LYS 25
1HZ LYS 25 HZ1 LYS 25
2HZ LYS 25 HZ3 LYS 25
3HZ LYS 25 HZ2 LYS 25
H ALA 26 HN ALA 26
HA ALA 26 HA ALA 26
1HB ALA 26 HB2 ALA 26
2HB ALA 26 HB1 ALA 26
3HB ALA 26 HB3 ALA 26
H HIS 27 HN HIS 27
HA HIS 27 HA HIS 27
1HB HIS 27 HB2 HIS 27
2HB HIS 27 HB1 HIS 27
HD1 HIS 27 HD1 HIS 27
HD2 HIS 27 HD2 HIS 27
HE1 HIS 27 HE1 HIS 27
H SER 28 HN SER 28
HA SER 28 HA SER 28
1HB SER 28 HB2 SER 28
2HB SER 28 HB1 SER 28
HG SER 28 HG1 SER 28
H LYS 29 HN LYS 29
HA LYS 29 HA LYS 29
1HB LYS 29 HB2 LYS 29
2HB LYS 29 HB1 LYS 29
1HG LYS 29 HG2 LYS 29
2HG LYS 29 HG1 LYS 29
REMARK Experimental Restraints for NMR Structures of a Single
REMARK Zinc Finger from a Human Enhancer Binding Protein
REMARK Authors: A.M. Gronenborn, G.M. Clore and J. Omichinski
REMARK Laboratory of Chemical Physics, Bldg 2, Rm 123
REMARK NIDDK, National Institutes of Health
REMARK Bethesda, MD 20892
REMARK References:
REMARK J.G. Omichinski, G.M. Clore, E. Appella, K. Sakaguchi and
REMARK A.M. Gronenborn (1990) High resolution three-dimensional
REMARK structure of a single zinc finger from a human enhancer
REMARK binding protein. Biochemistry, in press
REMARK
REMARK The 3D structure of the zinc finger in solution by NMR is based on
REMARK 487 approximate interproton distance restraints
REMARK and 63 torsion angle restraints derived from NOE and coupling
REMARK constant measurements. A complete list of experimental
REMARK restraints follows:
REMARK
REMARK
REMARK A. NOE Interproton distance restraints
REMARK
REMARK i,j,k are the distance, the -ve error and the positive error,
REMARK respectively. Thus 3.0 1.2 0.3 indicates that the square-well
REMARK potential extends from 1.8 to 3.3 A.
REMARK
REMARK
!residue 1 intraresidue arg
assign (resid 1 and name HA )(resid 1 and name HB1 ) 3.0 1.2 0.3
assign (resid 1 and name HA )(resid 1 and name HB2 ) 3.0 1.2 0.3
assign (resid 1 and name HA )(resid 1 and name HG# ) 3.0 1.8 0.9
assign (resid 1 and name HA )(resid 1 and name HD# ) 4.0 2.7 2.0
!residue 1 interesidue forward arg
assign (resid 1 and name HA )(resid 2 and name HD# ) 3.0 2.2 1.3
assign (resid 1 and name HB1 )(resid 2 and name HD# ) 4.0 2.7 2.0
assign (resid 1 and name HB2 )(resid 2 and name HD# ) 4.0 2.7 2.0
assign (resid 1 and name HG# )(resid 2 and name HD# ) 4.0 3.7 3.0
assign (resid 1 and name HD# )(resid 2 and name HD# ) 4.0 3.7 3.0
assign (resid 1 and name HB2 )(resid 4 and name HD2 ) 4.0 1.7 1.0
assign (resid 1 and name HB2 )(resid 11 and name HB2 ) 4.0 1.7 1.0
assign (resid 1 and name HB2 )(resid 11 and name HB1 ) 4.0 1.5 1.0
assign (resid 1 and name HD# )(resid 11 and name HB1 ) 4.0 2.7 2.0
assign (resid 1 and name HD# )(resid 11 and name HB2 ) 4.0 2.7 2.0
!residue 2 intraresidue pro
assign (resid 2 and name HA )(resid 2 and name HB1 ) 2.5 0.7 0.2
assign (resid 2 and name HA )(resid 2 and name HB2 ) 3.0 1.2 0.3
!residue 2 interesidue forward pro
assign (resid 2 and name HA )(resid 3 and name HN ) 4.0 1.7 1.0
assign (resid 2 and name HB2 )(resid 3 and name HN ) 4.0 1.7 1.0
assign (resid 2 and name HG# )(resid 3 and name HN ) 4.0 2.7 2.0 !
assign (resid 2 and name HG# )(resid 3 and name HD2 ) 4.0 2.7 2.0 !
assign (residue 2 and name HG# )(resid 3 and name HE2 ) 4.0 2.7 2.0 !
assign (residue 2 and name HB2 )(resid 3 and name HE2 ) 3.0 1.2 0.3
assign (residue 2 and name HB2 )(resid 3 and name HD# ) 3.0 3.2 2.3
assign (residue 2 and name HD1 )(resid 3 and name HD2 ) 4.0 2.7 2.0 !
assign (residue 2 and name HD1 )(resid 3 and name HE2 ) 4.0 2.7 2.0 !
assign (residue 2 and name HD# )(resid 3 and name HN ) 4.0 2.7 2.0 !
assign (residue 2 and name HA )(resid 4 and name HD2 ) 4.0 1.7 1.0
!residue 3 Tyr intraresidue
assign (resid 3 and name HA )(resid 3 and name HN ) 3.0 1.2 0.3
assign (resid 3 and name HN )(resid 3 and name HD2 ) 3.0 1.2 0.3
assign (resid 3 and name HN )(resid 3 and name HB1 ) 4.0 1.7 1.0
assign (resid 3 and name HN )(resid 3 and name HB2 ) 2.5 0.7 0.2
assign (resid 3 and name HA )(resid 3 and name HD1 ) 2.5 0.7 0.2
assign (resid 3 and name HB1 )(resid 3 and name HD1 ) 2.5 0.7 0.2
assign (resid 3 and name HB2 )(resid 3 and name HD2 ) 2.5 0.7 0.2
assign (resid 3 and name HA )(resid 3 and name HB1 ) 2.5 0.7 0.2
assign (resid 3 and name HA )(resid 3 and name HB2 ) 4.0 1.7 1.0
!residue 3 interesidue forward tyr
assign (resid 3 and name HN )(resid 4 and name HN ) 4.0 1.7 1.0
assign (resid 3 and name HA )(resid 4 and name HN ) 3.0 1.2 0.3
assign (resid 3 and name HB2 )(resid 4 and name HN ) 4.0 1.7 1.0
assign (resid 3 and name HB1 )(resid 12 and name HN ) 4.0 1.7 1.0
assign (resid 3 and name HB2 )(resid 12 and name HN ) 3.0 1.2 0.3
assign (resid 3 and name HD# )(resid 14 and name HA ) 4.0 3.7 3.0 !
assign (resid 3 and name HE# )(resid 14 and name HA ) 3.0 3.2 2.3 !
assign (resid 3 and name HD# )(resid 14 and name HB ) 4.0 3.7 3.0 !
assign (resid 3 and name HE# )(resid 14 and name HB ) 3.0 3.2 2.3 !
assign (resid 3 and name HN )(resid 12 and name HN ) 4.0 1.7 1.0
assign (resid 3 and name HD1 )(resid 15 and name HN ) 4.0 1.5 1.0
assign (resid 3 and name HE1 )(resid 15 and name HN ) 4.0 1.7 1.0
assign (resid 3 and name HD2 )(resid 13 and name HA ) 4.0 1.7 1.0
assign (resid 3 and name HE2 )(resid 13 and name HA ) 4.0 1.5 1.0
assign (resid 3 and name HA )(resid 18 and name HD2# ) 4.0 3.0 2.5
assign (resid 3 and name HD1 )(resid 18 and name HB2 ) 4.0 1.5 1.0
assign (resid 3 and name HE1 )(resid 18 and name HB2 ) 4.0 1.7 1.0
assign (resid 3 and name HD1 )(resid 18 and name HB1 ) 4.0 1.5 1.0
assign (resid 3 and name HE1 )(resid 18 and name HB1 ) 4.0 1.5 1.0
assign (resid 3 and name HD1 )(resid 18 and name HG ) 4.0 1.5 1.0
assign (resid 3 and name HE1 )(resid 18 and name HG ) 4.0 1.7 1.0
assign (resid 3 and name HD1 )(resid 18 and name HD2# ) 3.0 2.7 1.8
assign (resid 3 and name HD1 )(resid 18 and name HD1# ) 4.0 3.2 2.5
assign (resid 3 and name HE1 )(resid 18 and name HD1# ) 4.0 3.0 2.5
assign (resid 3 and name HD1 )(resid 15 and name HG# ) 4.0 2.7 2.0
assign (resid 3 and name HE1 )(resid 15 and name HG# ) 4.0 2.7 2.0
assign (resid 3 and name HE1 )(resid 15 and name HD# ) 4.0 2.7 2.0
assign (resid 3 and name HE1 )(resid 15 and name HB1 ) 4.0 1.7 1.0
assign (resid 3 and name HD1 )(resid 15 and name HB2 ) 4.0 1.7 1.0
assign (resid 3 and name HE1 )(resid 15 and name HB2 ) 4.0 1.7 1.0
assign (resid 3 and name HB1 )(resid 14 and name HA ) 4.0 1.7 1.0
assign (resid 3 and name HB1 )(resid 12 and name HB1 ) 4.0 1.7 1.0
assign (resid 3 and name HB1 )(resid 12 and name HB2 ) 4.0 1.7 1.0
assign (resid 3 and name HB2 )(resid 12 and name HB2 ) 4.0 1.7 1.0
!residue 4 his intraresidue
assign (resid 4 and name HN )(resid 4 and name HA ) 4.0 1.7 1.0
assign (resid 4 and name HN )(resid 4 and name HD2 ) 3.0 1.2 0.3
assign (resid 4 and name HN )(resid 4 and name HB1 ) 4.0 1.7 1.0
assign (resid 4 and name HN )(resid 4 and name HB2 ) 2.5 0.7 0.2
assign (resid 4 and name HB1 )(resid 4 and name HD2 ) 4.0 1.7 1.0
assign (resid 4 and name HB2 )(resid 4 and name HD2 ) 3.0 1.2 0.3
assign (resid 4 and name HB1 )(resid 4 and name HE1 ) 4.0 1.5 1.0
assign (resid 4 and name HA )(resid 4 and name HD2 ) 4.0 1.7 1.0
assign (resid 4 and name HA )(resid 4 and name HB1 ) 3.0 1.2 0.3
assign (resid 4 and name HA )(resid 4 and name HB2 ) 3.0 1.2 0.3
!residue 4 his interesidue
assign (resid 4 and name HA )(resid 5 and name HN ) 3.0 1.2 0.3
assign (resid 4 and name HB1 )(resid 5 and name HN ) 3.0 1.2 0.3
assign (resid 4 and name HB2 )(resid 5 and name HN ) 4.0 1.7 1.0
assign (resid 4 and name HN )(resid 18 and name HD2# ) 4.0 3.2 2.5
assign (resid 4 and name HA )(resid 12 and name HN ) 4.0 1.7 1.0
assign (resid 4 and name HE1 )(resid 11 and name HB# ) 3.0 2.2 1.3
assign (resid 4 and name HE1 )(resid 11 and name HA ) 4.0 1.7 1.0
assign (resid 4 and name HD2 )(resid 11 and name HB# ) 3.0 2.2 1.3
assign (resid 4 and name HD2 )(resid 11 and name HA ) 4.0 1.7 1.0
assign (resid 4 and name HA )(resid 11 and name HA ) 3.0 1.2 0.3
assign (resid 4 and name HA )(resid 11 and name HB1 ) 4.0 1.7 1.0
assign (resid 4 and name HA )(resid 11 and name HB2 ) 4.0 1.7 1.0
assign (resid 4 and name HB1 )(resid 11 and name HA ) 4.0 1.7 1.0
assign (resid 4 and name HB2 )(resid 11 and name HA ) 4.0 1.7 1.0
!residue 5 cys intraresidue
assign (resid 5 and name HN )(resid 5 and name HA ) 3.0 1.2 0.3
assign (resid 5 and name HN )(resid 5 and name HB1 ) 2.5 0.7 0.2
assign (resid 5 and name HN )(resid 5 and name HB2 ) 2.5 0.7 0.2
assign (resid 5 and name HA )(resid 5 and name HB1 ) 3.0 1.2 0.3
assign (resid 5 and name HA )(resid 5 and name HB2 ) 2.5 0.7 0.2
!residue 5 cys interesidue forward
assign (resid 5 and name HA )(resid 6 and name HN ) 3.0 1.2 0.3
assign (resid 5 and name HN )(resid 6 and name HN ) 4.0 1.7 1.0
assign (resid 5 and name HN )(resid 9 and name HD21 ) 3.0 2.2 1.3
assign (resid 5 and name HA )(resid 18 and name HD2# ) 3.0 2.7 1.8
assign (resid 5 and name HA )(resid 18 and name HD1# ) 4.0 3.2 2.5
assign (resid 5 and name HB2 )(resid 10 and name HN ) 3.0 1.2 0.3
assign (resid 5 and name HB1 )(resid 21 and name HD2 ) 4.0 1.7 1.0
assign (resid 5 and name HB2 )(resid 21 and name HD2 ) 3.0 1.2 0.3
assign (resid 5 and name HB1 )(resid 8 and name HN ) 3.0 1.2 0.3
assign (resid 5 and name HN )(resid 11 and name HA ) 3.0 1.2 0.3
assign (resid 5 and name HB1 )(resid 9 and name HN ) 4.0 1.7 1.0
assign (resid 5 and name HA )(resid 21 and name HD2 ) 3.0 1.2 0.3
assign (resid 5 and name HB1 )(resid 10 and name HB1 ) 4.0 1.5 1.0
assign (resid 5 and name HB1 )(resid 18 and name HD2# ) 4.0 3.2 2.5
assign (resid 5 and name HB2 )(resid 18 and name HD2# ) 4.0 3.2 2.5
assign (resid 5 and name HB2 )(resid 18 and name HD1# ) 4.0 3.0 2.5
!residue 6 Ser intraresidue
assign (resid 6 and name HA )(resid 6 and name HN ) 3.0 1.2 0.3
assign (resid 6 and name HN )(resid 6 and name HB1 ) 4.0 1.7 1.0
assign (resid 6 and name HN )(resid 6 and name HB2 ) 2.5 0.7 0.2
assign (resid 6 and name HA )(resid 6 and name HB1 ) 2.5 0.7 0.2
assign (resid 6 and name HA )(resid 6 and name HB2 ) 4.0 1.7 1.0
!residue 6 Ser interesidue forward
assign (resid 6 and name HA )(resid 7 and name HN ) 3.0 1.2 0.3
assign (resid 6 and name HN )(resid 7 and name HN ) 3.0 1.2 0.3
assign (resid 6 and name HN )(resid 8 and name HN ) 4.0 1.7 1.0
assign (resid 6 and name HN )(resid 7 and name HD2 ) 4.0 1.7 1.0
assign (resid 6 and name HB1 )(resid 7 and name HD2 ) 4.0 1.7 1.0
assign (resid 6 and name HB2 )(resid 7 and name HD2 ) 4.0 1.7 1.0
assign (resid 6 and name HB1 )(resid 7 and name HE2 ) 4.0 1.7 1.0
assign (resid 6 and name HB2 )(resid 7 and name HE2 ) 4.0 1.7 1.0
assign (resid 6 and name HA )(resid 7 and name HD2 ) 4.0 1.7 1.0
assign (resid 6 and name HA )(resid 7 and name HE2 ) 4.0 1.7 1.0
assign (resid 6 and name HB1 )(resid 28 and name HB# ) 3.0 2.2 1.3
assign (resid 6 and name HB2 )(resid 28 and name HB# ) 4.0 2.7 2.0
assign (resid 6 and name HN )(resid 18 and name HD2# ) 4.0 3.2 2.5
!residue 7 tyr intraresidue
assign (resid 7 and name HN )(resid 7 and name HA ) 3.0 1.2 0.3
assign (resid 7 and name HN )(resid 7 and name HD2 ) 4.0 1.7 1.0
assign (resid 7 and name HN )(resid 7 and name HB1 ) 4.0 1.7 1.0
assign (resid 7 and name HN )(resid 7 and name HB2 ) 3.0 1.2 0.3
assign (resid 7 and name HB1 )(resid 7 and name HD1 ) 2.5 0.7 0.2
assign (resid 7 and name HB2 )(resid 7 and name HD2 ) 2.5 0.7 0.2
assign (resid 7 and name HB1 )(resid 7 and name HA ) 2.5 0.7 0.2
assign (resid 7 and name HB2 )(resid 7 and name HA ) 4.0 1.7 1.0
assign (resid 7 and name HA )(resid 7 and name HD# ) 3.0 3.2 2.3
!residue 7 tyr interesidue forward
assign (resid 7 and name HA )(resid 8 and name HN ) 3.0 1.2 0.3
assign (resid 7 and name HN )(resid 8 and name HN ) 3.0 1.2 0.3
assign (resid 7 and name HD2 )(resid 8 and name HN ) 4.0 1.7 1.0
assign (resid 7 and name HB1 )(resid 8 and name HN ) 2.5 0.7 0.2
assign (resid 7 and name HB2 )(resid 8 and name HN ) 3.0 1.2 0.3
assign (resid 7 and name HD2 )(resid 22 and name HE# ) 3.0 2.7 1.8
assign (resid 7 and name HE2 )(resid 22 and name HE# ) 3.0 2.7 1.8
assign (resid 7 and name HB1 )(resid 27 and name HD2 ) 4.0 1.7 1.0
assign (resid 7 and name HB2 )(resid 27 and name HD2 ) 4.0 1.7 1.0
assign (resid 7 and name HB1 )(resid 27 and name HE1 ) 3.0 1.2 0.3
assign (resid 7 and name HB2 )(resid 27 and name HE1 ) 4.0 1.7 1.0
assign (resid 7 and name HA )(resid 27 and name HE1 ) 4.0 1.7 1.0
!residue 8 cys intraresidue
assign (resid 8 and name HN )(resid 8 and name HA ) 3.0 1.2 0.3
assign (resid 8 and name HN )(resid 8 and name HB1 ) 4.0 1.7 1.0
assign (resid 8 and name HN )(resid 8 and name HB2 ) 3.0 1.2 0.3
assign (resid 8 and name HA )(resid 8 and name HB1 ) 3.0 1.2 0.3
assign (resid 8 and name HA )(resid 8 and name HB2 ) 4.0 1.7 1.0
!residue 8 cys interesidue forward
assign (resid 8 and name HN )(resid 9 and name HN ) 4.0 1.7 1.0
assign (resid 8 and name HA )(resid 9 and name HN ) 3.0 1.2 0.3
assign (resid 8 and name HB1 )(resid 9 and name HN ) 2.5 0.7 0.2
assign (resid 8 and name HB2 )(resid 9 and name HN ) 3.0 1.2 0.3
assign (resid 8 and name HB2 )(resid 27 and name HE1 ) 4.0 1.7 1.0
assign (resid 8 and name HB1 )(resid 27 and name HE1 ) 4.0 1.7 1.0
assign (resid 8 and name HA )(resid 27 and name HE1 ) 4.0 1.7 1.0
!residue 9 asn intraresidue
assign (resid 9 and name HN )(resid 9 and name HB1 ) 3.0 1.2 0.3
assign (resid 9 and name HN )(resid 9 and name HB2 ) 4.0 1.7 1.0
assign (resid 9 and name HB1 )(resid 9 and name HD21 ) 3.0 2.2 1.3
assign (resid 9 and name HB2 )(resid 9 and name HD21 ) 3.0 2.2 1.3
assign (resid 9 and name HN )(resid 9 and name HA ) 3.0 1.2 0.3
assign (resid 9 and name HA )(resid 9 and name HB2 ) 2.5 0.7 0.2
assign (resid 9 and name HA )(resid 9 and name HB1 ) 3.0 1.2 0.3
!residue 9 asn interesidue
assign (resid 9 and name HA )(resid 10 and name HN ) 3.0 1.2 0.3
assign (resid 9 and name HN )(resid 10 and name HN ) 4.0 1.7 1.0
assign (resid 9 and name HN )(resid 10 and name HD2 ) 4.0 1.7 1.0
assign (resid 9 and name HB1 )(resid 10 and name HN ) 4.0 1.7 1.0
!residue 10 phe intraresidue
assign (resid 10 and name HN )(resid 10 and name HA ) 3.0 1.2 0.3
assign (resid 10 and name HN )(resid 10 and name HB2 ) 3.0 1.2 0.3
assign (resid 10 and name HN )(resid 10 and name HB1 ) 4.0 1.7 1.0
assign (resid 10 and name HN )(resid 10 and name HD# ) 3.0 3.2 2.3
assign (resid 10 and name HB1 )(resid 10 and name HD1 ) 4.0 1.7 1.0
assign (resid 10 and name HB2 )(resid 10 and name HD2 ) 3.0 1.2 0.3
assign (resid 10 and name HA )(resid 10 and name HD# ) 2.5 2.7 2.2
assign (resid 10 and name HA )(resid 10 and name HB1 ) 4.0 1.7 1.0
assign (resid 10 and name HA )(resid 10 and name HB2 ) 2.5 0.7 0.2
!residue 10 phe interesidue forward
assign (resid 10 and name HN )(resid 11 and name HN ) 4.0 1.5 1.0
assign (resid 10 and name HA )(resid 11 and name HN ) 2.5 0.7 0.2
assign (resid 10 and name HB1 )(resid 11 and name HN ) 4.0 1.7 1.0
assign (resid 10 and name HB2 )(resid 11 and name HN ) 4.0 1.7 1.0
assign (resid 10 and name HB1 )(resid 12 and name HZ ) 2.5 0.7 0.2
assign (resid 10 and name HB2 )(resid 12 and name HZ ) 4.0 1.7 1.0
assign (resid 10 and name HA )(resid 12 and name HZ ) 4.0 1.7 1.0
assign (resid 10 and name HB2 )(resid 21 and name HE1 ) 4.0 1.7 1.0
assign (resid 10 and name HB1 )(resid 21 and name HE1 ) 4.0 1.7 1.0
assign (resid 10 and name HB1 )(resid 21 and name HD2 ) 4.0 1.5 1.0
assign (resid 10 and name HD1 )(resid 21 and name HB2 ) 4.0 1.5 1.0
assign (resid 10 and name HD1 )(resid 12 and name HZ ) 4.0 1.7 1.0
assign (resid 10 and name HD1 )(resid 12 and name HD# ) 4.0 3.7 3.0
assign (resid 10 and name HE1 )(resid 12 and name HZ ) 4.0 1.7 1.0
!residue 11 Ser intraresidue
assign (resid 11 and name HN )(resid 11 and name HA ) 3.0 1.2 0.3
assign (resid 11 and name HN )(resid 11 and name HB1 ) 3.0 1.2 0.3
assign (resid 11 and name HN )(resid 11 and name HB2 ) 4.0 1.7 1.0
assign (resid 11 and name HA )(resid 11 and name HB1 ) 3.0 1.2 0.3
assign (resid 11 and name HA )(resid 11 and name HB2 ) 2.5 0.7 0.2
!residue 11 Ser interesidue forward
assign (resid 11 and name HN )(resid 12 and name HN ) 4.0 1.7 1.0
assign (resid 11 and name HA )(resid 12 and name HN ) 2.5 0.7 0.2
assign (resid 11 and name HB# )(resid 12 and name HN ) 4.0 2.7 2.0 !
!residue 12 phe intraresidue
assign (resid 12 and name HN )(resid 12 and name HD2 ) 3.0 1.2 0.3
assign (resid 12 and name HN )(resid 12 and name HA ) 3.0 1.2 0.3
assign (resid 12 and name HN )(resid 12 and name HB1 ) 4.0 1.7 1.0
assign (resid 12 and name HN )(resid 12 and name HB2 ) 2.5 0.7 0.2
assign (resid 12 and name HA )(resid 12 and name HD# ) 4.0 3.7 3.0
assign (resid 12 and name HB1 )(resid 12 and name HD1 ) 4.0 1.7 1.0
assign (resid 12 and name HB2 )(resid 12 and name HD2 ) 3.0 1.2 0.3
assign (resid 12 and name HA )(resid 12 and name HB1 ) 2.5 0.7 0.2
assign (resid 12 and name HA )(resid 12 and name HB2 ) 4.0 1.7 1.0
!residue 12 phe interesidue forward
assign (resid 12 and name HN )(resid 13 and name HN ) 4.0 1.7 1.0
assign (resid 12 and name HA )(resid 13 and name HN ) 2.5 0.7 0.2
assign (resid 12 and name HB1 )(resid 13 and name HN ) 3.0 1.2 0.3
assign (resid 12 and name HB2 )(resid 13 and name HN ) 4.0 1.7 1.0
assign (resid 12 and name HA )(resid 14 and name HN ) 4.0 1.7 1.0
assign (resid 12 and name HB1 )(resid 14 and name HN ) 3.0 1.2 0.3
assign (resid 12 and name HB2 )(resid 14 and name HN ) 4.0 1.7 1.0
assign (resid 12 and name HB1 )(resid 17 and name HB1 ) 3.0 1.2 0.3
assign (resid 12 and name HB1 )(resid 17 and name HB2 ) 3.0 1.2 0.3
assign (resid 12 and name HB2 )(resid 17 and name HB1 ) 4.0 1.7 1.0
assign (resid 12 and name HB2 )(resid 17 and name HB2 ) 4.0 1.7 1.0
assign (resid 12 and name HB1 )(resid 18 and name HB1 ) 4.0 1.5 1.0
assign (resid 12 and name HB1 )(resid 18 and name HB2 ) 4.0 1.5 1.0
assign (resid 12 and name HB1 )(resid 18 and name HD2# ) 4.0 3.0 2.5
assign (resid 12 and name HB2 )(resid 18 and name HB2 ) 4.0 1.7 1.0
assign (resid 12 and name HB2 )(resid 18 and name HA ) 4.0 1.5 1.0
assign (resid 12 and name HB2 )(resid 18 and name HB1 ) 4.0 1.5 1.0
assign (resid 12 and name HB2 )(resid 18 and name HG ) 4.0 1.5 1.0
assign (resid 12 and name HB2 )(resid 18 and name HD2# ) 4.0 3.0 2.5
assign (resid 12 and name HE2 )(resid 18 and name HD2# ) 3.0 2.7 1.8
assign (resid 12 and name HZ )(resid 18 and name HA ) 4.0 1.7 1.0
assign (resid 12 and name HE# )(resid 18 and name HA ) 4.0 3.7 3.0 !
assign (resid 12 and name HZ )(resid 18 and name HD2# ) 4.0 3.2 2.5
assign (resid 12 and name HD2 )(resid 18 and name HD2# ) 3.0 2.7 1.8
assign (resid 12 and name HZ )(resid 21 and name HB2 ) 4.0 1.7 1.0
assign (resid 12 and name HZ )(resid 21 and name HB1 ) 3.0 1.2 0.3
!residue 13 lys intraresidue
assign (resid 13 and name HN )(resid 13 and name HA ) 4.0 1.7 1.0
assign (resid 13 and name HN )(resid 13 and name HB# ) 2.5 1.3 0.8
assign (resid 13 and name HN )(resid 13 and name HG# ) 4.0 2.7 2.0
assign (resid 13 and name HN )(resid 13 and name HD# ) 4.0 2.7 2.0
assign (resid 13 and name HA )(resid 13 and name HB# ) 2.5 1.7 1.2
assign (resid 13 and name HA )(resid 13 and name HG# ) 2.5 1.3 0.8
assign (resid 13 and name HA )(resid 13 and name HD# ) 4.0 2.7 2.0
!residue 13 lys interesidue forward
assign (resid 13 and name HN )(resid 14 and name HN ) 2.5 0.7 0.2
assign (resid 13 and name HA )(resid 14 and name HN ) 4.0 1.7 1.0
assign (resid 13 and name HB# )(resid 14 and name HN ) 3.0 2.2 1.3 !
assign (resid 13 and name HB# )(resid 14 and name HG2# ) 3.0 3.7 2.8 !
assign (resid 13 and name HA )(resid 14 and name HG2# ) 4.0 3.2 2.5
!residue 14 thr intraresidue
assign (resid 14 and name HN )(resid 14 and name HA ) 2.5 0.7 0.2
assign (resid 14 and name HN )(resid 14 and name HB ) 4.0 1.7 1.0
assign (resid 14 and name HN )(resid 14 and name HG2# ) 2.5 2.2 1.7
assign (resid 14 and name HA )(resid 14 and name HB ) 2.5 0.7 0.2
assign (resid 14 and name HA )(resid 14 and name HG2# ) 2.5 1.8 1.3
!residue 14 thr interesidue forward
assign (resid 14 and name HN )(resid 15 and name HN ) 4.0 1.5 1.0
assign (resid 14 and name HA )(residue 15 and name HN ) 2.5 0.7 0.2
assign (resid 14 and name HB )(resid 15 and name HN ) 2.5 0.7 0.2
assign (resid 14 and name HG2# )(resid 15 and name HN ) 3.0 2.7 1.8 !
assign (resid 14 and name HA )(resid 16 and name HN ) 4.0 1.7 1.0
assign (resid 14 and name HB )(resid 16 and name HN ) 2.5 0.7 0.2
assign (resid 14 and name HG2# )(resid 16 and name HN ) 4.0 3.2 2.5 !
assign (resid 14 and name HG2# )(resid 17 and name HD21 ) 4.0 4.2 3.5 !
assign (resid 14 and name HG2# )(resid 17 and name HD22 ) 4.0 4.0 3.5 !
assign (resid 14 and name HG2# )(resid 17 and name HN ) 4.0 3.2 2.5 !
assign (resid 14 and name HA )(resid 17 and name HN ) 4.0 1.7 1.0
assign (resid 14 and name HB )(resid 17 and name HN ) 4.0 1.7 1.0
assign (resid 14 and name HB )(resid 17 and name HD21 ) 4.0 2.7 2.0
!residue 15 lys intraresidue
assign (resid 15 and name HN )(resid 15 and name HA ) 2.5 0.7 0.2
assign (resid 15 and name HN )(resid 15 and name HB1 ) 2.5 0.7 0.2
assign (resid 15 and name HN )(resid 15 and name HB2 ) 2.5 0.7 0.2
assign (resid 15 and name HN )(resid 15 and name HG# ) 4.0 2.7 2.0
assign (resid 15 and name HN )(resid 15 and name HD# ) 4.0 2.7 2.0
assign (resid 15 and name HA )(resid 15 and name HB1 ) 4.0 1.7 1.0
assign (resid 15 and name HA )(resid 15 and name HB2 ) 2.5 0.7 0.2
assign (resid 15 and name HA )(resid 15 and name HG# ) 4.0 2.3 1.6
assign (resid 15 and name HA )(resid 15 and name HD# ) 4.0 2.7 2.0
!residue 15 lys interesidue forward
assign (resid 15 and name HN )(resid 16 and name HN ) 3.0 1.2 0.3
assign (resid 15 and name HA )(resid 16 and name HN ) 4.0 1.7 1.0
assign (resid 15 and name HB1 )(resid 16 and name HN ) 3.0 1.2 0.3
assign (resid 15 and name HB2 )(resid 16 and name HN ) 4.0 1.7 1.0
assign (resid 15 and name HA )(resid 17 and name HN ) 4.0 1.7 1.0
assign (resid 15 and name HA )(resid 18 and name HN ) 4.0 1.7 1.0
assign (resid 15 and name HA )(resid 18 and name HB1 ) 2.5 0.7 0.2
assign (resid 15 and name HA )(resid 18 and name HB2 ) 4.0 1.7 1.0
assign (resid 15 and name HA )(resid 18 and name HG ) 4.0 1.7 1.0
!residue 16 gly intraresidue
assign (resid 16 and name HN )(resid 16 and name HA# ) 2.5 1.3 0.8
!residue 16 gly interesidue forward
assign (resid 16 and name HN )(resid 17 and name HN ) 3.0 1.2 0.3
assign (resid 16 and name HA# )(resid 17 and name HN ) 4.0 2.7 2.0 !
assign (resid 16 and name HA# )(resid 18 and name HN ) 4.0 2.7 2.0 !
assign (resid 16 and name HA# )(resid 19 and name HN ) 4.0 2.7 2.0 !
assign (resid 16 and name HA# )(resid 19 and name HB ) 3.0 2.2 1.3 !
assign (resid 16 and name HA# )(resid 19 and name HG2# ) 4.0 4.2 3.5 !
!residue 17 asn intraresidue
assign (resid 17 and name HN )(resid 17 and name HD21 ) 4.0 2.7 2.0
assign (resid 17 and name HN )(resid 17 and name HA ) 2.5 0.7 0.2
assign (resid 17 and name HN )(resid 17 and name HB2 ) 2.5 0.7 0.2
assign (resid 17 and name HN )(resid 17 and name HB1 ) 4.0 1.7 1.0
assign (resid 17 and name HA )(resid 17 and name HD21 ) 4.0 2.7 2.0
assign (resid 17 and name HA )(resid 17 and name HD22 ) 4.0 2.7 2.0
assign (resid 17 and name HB2 )(resid 17 and name HD21 ) 3.0 2.2 1.3
assign (resid 17 and name HB1 )(resid 17 and name HD21 ) 3.0 2.2 1.3
assign (resid 17 and name HA )(resid 17 and name HB2 ) 4.0 1.7 1.0
assign (resid 17 and name HA )(resid 17 and name HB1 ) 2.5 0.7 0.2
!resid 17 asn interesidue forward
assign (resid 17 and name HN )(resid 18 and name HN ) 3.0 1.2 0.3
assign (resid 17 and name HA )(resid 18 and name HN ) 4.0 1.7 1.0
assign (resid 17 and name HB2 )(resid 18 and name HN ) 3.0 1.2 0.3
assign (resid 17 and name HB1 )(resid 18 and name HN ) 4.0 1.7 1.0
assign (resid 17 and name HA )(resid 19 and name HN ) 4.0 1.7 1.0
assign (resid 17 and name HA )(resid 20 and name HN ) 3.0 1.2 0.3
assign (resid 17 and name HA )(resid 20 and name HB# ) 3.0 2.2 1.3
assign (resid 17 and name HA )(resid 20 and name HG# ) 4.0 2.7 2.0
assign (resid 17 and name HA )(resid 20 and name HD# ) 4.0 2.7 2.0
!resid 18 leu intraresidue
assign (resid 18 and name HN )(resid 18 and name HA ) 3.0 1.2 0.3
assign (resid 18 and name HN )(resid 18 and name HB1 ) 2.5 0.7 0.2
assign (resid 18 and name HN )(resid 18 and name HB2 ) 2.5 0.7 0.2
assign (resid 18 and name HN )(resid 18 and name HG ) 4.0 1.7 1.0
assign (resid 18 and name HN )(resid 18 and name HD2# ) 4.0 3.0 2.5
assign (resid 18 and name HA )(resid 18 and name HB1 ) 4.0 1.7 1.0
assign (resid 18 and name HA )(resid 18 and name HB2 ) 2.5 0.7 0.2
assign (resid 18 and name HA )(resid 18 and name HG ) 4.0 1.7 1.0
assign (resid 18 and name HA )(resid 18 and name HD2# ) 3.0 2.7 1.8
assign (resid 18 and name HA )(resid 18 and name HD1# ) 4.0 3.2 2.5
!resid 18 leu interesidue forward
assign (resid 18 and name HN )(resid 19 and name HN ) 3.0 1.2 0.3
assign (resid 18 and name HA )(resid 19 and name HN ) 4.0 1.7 1.0
assign (resid 18 and name HB1 )(resid 19 and name HN ) 2.5 0.7 0.2
assign (resid 18 and name HB2 )(resid 19 and name HN ) 4.0 1.7 1.0
assign (resid 18 and name HG )(residue 19 and name HN ) 4.0 1.7 1.0
assign (resid 18 and name HD1# )(resid 19 and name HN ) 4.0 3.2 2.5 !
assign (resid 18 and name HN )(resid 20 and name HN ) 4.0 1.7 1.0
assign (resid 18 and name HA )(resid 21 and name HN ) 4.0 1.7 1.0
assign (resid 18 and name HA )(resid 21 and name HD2 ) 4.0 1.7 1.0
assign (resid 18 and name HD2# )(resid 21 and name HD2 ) 3.0 2.7 1.8 !
assign (resid 18 and name HA )(resid 21 and name HB2 ) 4.0 1.7 1.0
assign (resid 18 and name HA )(resid 21 and name HB1 ) 4.0 1.7 1.0
assign (resid 18 and name HD2# )(resid 21 and name HB2 ) 4.0 3.2 2.5 !
assign (resid 18 and name HD1# )(resid 21 and name HB1 ) 4.0 3.2 2.5 !
assign (resid 18 and name HD2# )(resid 21 and name HB1 ) 3.0 2.7 1.8 !
assign (resid 18 and name HD2# )(resid 21 and name HN ) 4.0 3.0 2.5 !
assign (resid 18 and name HA )(resid 22 and name HN ) 4.0 1.5 1.0
assign (resid 18 and name HD1# )(resid 22 and name HN ) 4.0 3.0 2.5 !
assign (resid 18 and name HD2# )(resid 22 and name HN ) 4.0 3.0 2.5 !
assign (resid 18 and name HD1# )(resid 22 and name HG# ) 3.0 3.7 2.8 !
!residue 19 thr intraresidue
assign (resid 19 and name HN )(resid 19 and name HA ) 3.0 1.2 0.3
assign (resid 19 and name HN )(resid 19 and name HB ) 2.5 0.7 0.2
assign (resid 19 and name HN )(resid 19 and name HG2# ) 3.0 2.7 1.8
assign (resid 19 and name HA )(resid 19 and name HB ) 3.0 1.2 0.3
assign (resid 19 and name HA )(resid 19 and name HG2# ) 2.5 1.8 1.3
!residue 19 thr interesidue forward
assign (resid 19 and name HN )(resid 20 and name HN ) 2.5 0.7 0.2
assign (resid 19 and name HA )(resid 20 and name HN ) 4.0 1.7 1.0
assign (resid 19 and name HB )(resid 20 and name HN ) 2.5 0.7 0.2
assign (resid 19 and name HG2# )(resid 20 and name HN ) 4.0 3.2 2.5 !
assign (resid 19 and name HN )(resid 21 and name HN ) 4.0 1.7 1.0
assign (resid 19 and name HA )(resid 21 and name HN ) 4.0 1.7 1.0
assign (resid 19 and name HA )(resid 22 and name HE# ) 4.0 3.2 2.5
assign (resid 19 and name HA )(resid 22 and name HB1 ) 4.0 1.7 1.0
assign (resid 19 and name HA )(resid 22 and name HB2 ) 3.0 1.2 0.3
assign (resid 19 and name HA )(resid 22 and name HG# ) 4.0 2.7 2.0
assign (resid 19 and name HG2# )(resid 22 and name HB1 ) 4.0 3.2 2.5 !
assign (resid 19 and name HG2# )(resid 22 and name HB2 ) 4.0 3.2 2.5 !
assign (resid 19 and name HA )(resid 22 and name HN ) 4.0 1.7 1.0
assign (resid 19 and name HA )(resid 23 and name HN ) 4.0 1.7 1.0
assign (resid 19 and name HG2# )(resid 23 and name HE# ) 4.0 4.2 3.5 !
assign (resid 19 and name HG2# )(resid 23 and name HB# ) 4.0 4.2 3.5 !
!residue 20 lys intraresidue
assign (resid 20 and name HN )(resid 20 and name HA ) 3.0 1.2 0.3
assign (resid 20 and name HN )(resid 20 and name HB# ) 2.5 1.3 0.8
assign (resid 20 and name HN )(resid 20 and name HG# ) 4.0 2.7 2.0
assign (resid 20 and name HN )(resid 20 and name HD# ) 4.0 2.7 2.0
assign (resid 20 and name HA )(resid 20 and name HB# ) 3.0 2.2 1.3
assign (resid 20 and name HA )(resid 20 and name HG# ) 3.0 1.8 0.9
assign (resid 20 and name HA )(resid 20 and name HD# ) 4.0 2.7 2.0
!residue 20 lys interesidue forward
assign (resid 20 and name HN )(resid 21 and name HN ) 2.5 0.7 0.2
assign (resid 20 and name HA )(resid 21 and name HN ) 4.0 1.7 1.0
assign (resid 20 and name HN )(resid 22 and name HN ) 4.0 1.5 1.0
assign (resid 20 and name HA )(resid 22 and name HN ) 4.0 1.7 1.0
assign (resid 20 and name HA )(resid 23 and name HN ) 4.0 1.7 1.0
assign (resid 20 and name HA )(resid 23 and name HB# ) 3.0 2.2 1.3
assign (resid 20 and name HA )(resid 23 and name HG# ) 3.0 2.2 1.3
assign (resid 20 and name HA )(resid 23 and name HD# ) 4.0 2.7 2.0
assign (resid 20 and name HB# )(resid 21 and name HN ) 3.0 2.2 1.3 !
!residue 21 his intraresidue
assign (resid 21 and name HN )(resid 21 and name HA ) 4.0 1.7 1.0
assign (resid 21 and name HN )(resid 21 and name HB2 ) 2.5 0.7 0.2
assign (resid 21 and name HN )(resid 21 and name HB1 ) 2.5 0.7 0.2
assign (resid 21 and name HA )(resid 21 and name HD2 ) 4.0 1.7 1.0
assign (resid 21 and name HB2 )(resid 21 and name HD2 ) 4.0 1.7 1.0
assign (resid 21 and name HB1 )(resid 21 and name HD2 ) 3.0 1.2 0.3
assign (resid 21 and name HA )(resid 21 and name HB2 ) 3.0 1.2 0.3
assign (resid 21 and name HA )(resid 21 and name HB1 ) 2.5 0.7 0.2
!residue 21 his interesidue forward
assign (resid 21 and name HN )(resid 22 and name HN ) 2.5 0.7 0.2
assign (resid 21 and name HD2 )(resid 22 and name HN ) 4.0 1.7 1.0
assign (resid 21 and name HB2 )(resid 22 and name HN ) 3.0 1.2 0.3
assign (resid 21 and name HB1 )(resid 22 and name HN ) 4.0 1.7 1.0
assign (resid 21 and name HD2 )(resid 22 and name HG# ) 4.0 2.7 2.0
assign (resid 21 and name HD2 )(resid 22 and name HE# ) 4.0 3.2 2.5
assign (resid 21 and name HD2 )(resid 22 and name HA ) 4.0 1.7 1.0
assign (resid 21 and name HA )(resid 22 and name HN ) 4.0 1.7 1.0
assign (resid 21 and name HN )(resid 23 and name HN ) 4.0 1.5 1.0
assign (resid 21 and name HA )(resid 24 and name HN ) 4.0 1.7 1.0
assign (resid 21 and name HA )(resid 24 and name HB# ) 3.0 2.2 1.3
assign (resid 21 and name HE1 )(resid 26 and name HB# ) 4.0 3.2 2.5
assign (resid 21 and name HD2 )(resid 26 and name HB# ) 4.0 3.0 2.5
!residue 22 met intraresidue
assign (resid 22 and name HN )(resid 22 and name HA ) 3.0 1.2 0.3
assign (resid 22 and name HN )(resid 22 and name HG# ) 3.0 2.2 1.3
assign (resid 22 and name HN )(resid 22 and name HB2 ) 2.5 0.7 0.2
assign (resid 22 and name HN )(resid 22 and name HB1 ) 4.0 1.7 1.0
assign (resid 22 and name HA )(resid 22 and name HG# ) 4.0 2.3 1.6
assign (resid 22 and name HA )(resid 22 and name HB2 ) 4.0 1.7 1.0
assign (resid 22 and name HA )(resid 22 and name HB1 ) 2.5 0.7 0.2
assign (resid 22 and name HA )(resid 22 and name HE# ) 4.0 3.2 2.5
!residue 22 met interesidue forward
assign (resid 22 and name HN )(resid 23 and name HN ) 2.5 0.7 0.2
assign (resid 22 and name HA )(resid 23 and name HN ) 4.0 1.7 1.0
assign (resid 22 and name HB2 )(resid 23 and name HN ) 3.0 1.2 0.3
assign (resid 22 and name HB1 )(resid 23 and name HN ) 4.0 1.7 1.0
assign (resid 22 and name HA )(resid 24 and name HN ) 4.0 1.7 1.0
assign (resid 22 and name HA )(resid 26 and name HB# ) 4.0 3.2 2.5
assign (resid 22 and name HA )(resid 27 and name HD2 ) 4.0 1.7 1.0
assign (resid 22 and name HE# )(resid 27 and name HD2 ) 3.0 2.7 1.8 !
assign (resid 22 and name HE# )(resid 27 and name HE1 ) 4.0 3.2 2.5 !
!residue 23 lys intraresidue
assign (resid 23 and name HN )(resid 23 and name HA ) 3.0 1.2 0.3
assign (resid 23 and name HN )(resid 23 and name HB# ) 2.5 1.3 0.8
assign (resid 23 and name HN )(resid 23 and name HG# ) 4.0 2.7 2.0
assign (resid 23 and name HN )(resid 23 and name HD# ) 4.0 2.7 2.0
assign (resid 23 and name HA )(resid 23 and name HB# ) 2.5 1.7 1.2
assign (resid 23 and name HA )(resid 23 and name HG# ) 3.0 1.8 0.9
assign (resid 23 and name HA )(resid 23 and name HD# ) 4.0 2.7 2.0
!residue 23 lys interesidue forward
assign (resid 23 and name HN )(resid 24 and name HN ) 3.0 1.2 0.3
assign (resid 23 and name HB# )(resid 24 and name HN ) 4.0 2.7 2.0 !
assign (resid 23 and name HA )(resid 24 and name HN ) 4.0 1.7 1.0
!residue 24 ser intraresidue
assign (resid 24 and name HN )(resid 24 and name HA ) 3.0 1.2 0.3
assign (resid 24 and name HN )(resid 24 and name HB# ) 4.0 2.3 1.6
assign (resid 24 and name HA )(resid 24 and name HB# ) 2.5 1.7 1.2
!residue 24 ser interesidue forward
assign (resid 24 and name HN )(resid 25 and name HN ) 4.0 1.7 1.0
assign (resid 24 and name HB# )(resid 25 and name HN ) 3.0 2.2 1.3 !
assign (resid 24 and name HA )(resid 25 and name HN ) 3.0 1.2 0.3
assign (resid 24 and name HN )(resid 26 and name HN ) 4.0 1.7 1.0
!residue 25 lys intraresidue
assign (resid 25 and name HN )(resid 25 and name HA ) 3.0 1.2 0.3
assign (resid 25 and name HN )(resid 25 and name HB# ) 2.5 1.3 0.8
assign (resid 25 and name HN )(resid 25 and name HG# ) 4.0 2.7 2.0
assign (resid 25 and name HN )(resid 25 and name HD# ) 4.0 2.7 2.0
assign (resid 25 and name HA )(resid 25 and name HB# ) 4.0 2.7 2.0
assign (resid 25 and name HA )(resid 25 and name HG# ) 3.0 1.8 0.9
assign (resid 25 and name HA )(resid 25 and name HD# ) 3.0 2.2 1.3
!residue 25 lys interesidue forward
assign (resid 25 and name HN )(resid 26 and name HN ) 4.0 1.7 1.0
assign (resid 25 and name HA )(resid 26 and name HN ) 3.0 1.2 0.3
assign (resid 25 and name HA )(resid 27 and name HN ) 4.0 1.7 1.0
assign (resid 25 and name HA )(resid 28 and name HN ) 4.0 1.7 1.0
!residue 26 ala intraresidue
assign (resid 26 and name HN )(resid 26 and name HA ) 3.0 1.2 0.3
assign (resid 26 and name HN )(resid 26 and name HB# ) 3.0 2.3 1.4
!residue 26 ala interesidue forward
assign (resid 26 and name HN )(resid 27 and name HN ) 4.0 1.7 1.0
assign (resid 26 and name HA )(resid 27 and name HN ) 4.0 1.7 1.0
assign (resid 26 and name HB# )(resid 27 and name HN ) 4.0 3.2 2.5 !
assign (resid 26 and name HB# )(resid 27 and name HD2 ) 3.0 2.7 1.8 !
assign (resid 26 and name HB# )(resid 27 and name HE1 ) 4.0 3.2 2.5 !
!residue 27 his intraresidue
assign (resid 27 and name HN )(resid 27 and name HA ) 4.0 1.7 1.0
assign (resid 27 and name HN )(resid 27 and name HB# ) 3.0 1.8 0.9
assign (resid 27 and name HA )(resid 27 and name HB# ) 3.0 2.2 1.3
assign (resid 27 and name HB# )(resid 27 and name HD2 ) 4.0 2.7 2.0 !
assign (resid 27 and name HA )(resid 27 and name HD2 ) 4.0 1.7 1.0
!residue 27 his interesidue forward
assign (resid 27 and name HN )(resid 28 and name HN ) 3.0 1.2 0.3
assign (resid 27 and name HA )(resid 28 and name HN ) 4.0 1.7 1.0
!residue 28 ser intraresidue
assign (resid 28 and name HN )(resid 28 and name HA ) 4.0 1.7 1.0
assign (resid 28 and name HN )(resid 28 and name HB# ) 2.5 1.3 0.8
assign (resid 28 and name HA )(resid 28 and name HB# ) 2.5 1.7 1.2
!residue 28 ser interesidue forward
assign (resid 28 and name HN )(resid 29 and name HN ) 3.0 1.2 0.3
assign (resid 28 and name HB# )(resid 29 and name HN ) 3.0 2.2 1.3 !
assign (resid 28 and name HA )(resid 29 and name HN ) 3.0 1.2 0.3
assign (resid 28 and name HA )(resid 30 and name HN ) 4.0 1.7 1.0
!residue 29 lys intraresidue
assign (resid 29 and name HN )(resid 29 and name HA ) 4.0 1.7 1.0
assign (resid 29 and name HN )(resid 29 and name HB# ) 2.5 1.3 0.8
assign (resid 29 and name HN )(resid 29 and name HG# ) 4.0 2.7 2.0
assign (resid 29 and name HA )(resid 29 and name HB# ) 2.5 1.7 1.2
assign (resid 29 and name HA )(resid 29 and name HG# ) 3.0 1.8 0.9
assign (resid 29 and name HA )(resid 29 and name HD# ) 3.0 2.2 1.3
!residue 29 lys interesidue forward
assign (resid 29 and name HN )(resid 30 and name HN ) 3.0 1.2 0.3
assign (resid 29 and name HA )(resid 30 and name HN ) 3.0 1.2 0.3
assign (resid 29 and name HB# )(resid 30 and name HN ) 3.0 2.2 1.3 !
!residue 30 lys intraresidue
assign (resid 30 and name HN )(resid 30 and name HA ) 2.5 0.7 0.2
assign (resid 30 and name HN )(resid 30 and name HB# ) 2.5 1.3 0.8
assign (resid 30 and name HN )(resid 30 and name HG# ) 4.0 2.7 2.0
assign (resid 30 and name HN )(resid 30 and name HD# ) 4.0 2.7 2.0
assign (resid 30 and name HA )(resid 30 and name HB# ) 2.5 1.7 1.2
assign (resid 30 and name HA )(resid 30 and name HG# ) 3.0 1.8 0.9
assign (resid 30 and name HA )(resid 30 and name HD# ) 4.0 2.7 2.0
REMARK
REMARK
REMARK
REMARK
REMARK B. NMR dihedral angle restraints
REMARK
REMARK i,j,k,l are the scale factor, the mid-point angle, the angle half-width
REMARK and the exponent, respectively. i.e. -55.0 +/-30 indicates that the
REMARK square-well torsion angle potential extends fom -25 to -85 degrees.
REMARK
!!Phi restraints minimum deviation = 30 degrees
!! 2 pro
assign (resid 1 and name c ) (resid 2 and name n)
(resid 2 and name ca) (resid 2 and name c) 1.0 -55.0 30.0 2
!! 3 tyr
assign (resid 2 and name c ) (resid 3 and name n)
(resid 3 and name ca) (resid 3 and name c) 1.0 -80.0 75.0 2
!! 4 his
assign (resid 3 and name c ) (resid 4 and name n)
(resid 4 and name ca) (resid 4 and name c) 1.0 -110.0 45.0 2
!! 5 cys
assign (resid 4 and name c ) (resid 5 and name n)
(resid 5 and name ca) (resid 5 and name c) 1.0 -45.0 40.0 2
!! 6 ser
assign (resid 5 and name c ) (resid 6 and name n)
(resid 6 and name ca) (resid 6 and name c) 1.0 -75.0 30.0 2
!! 7 tyr
assign (resid 6 and name c ) (resid 7 and name n)
(resid 7 and name ca) (resid 7 and name c) 1.0 -105.0 70.0 2
!! 8 cys
assign (resid 7 and name c ) (resid 8 and name n)
(resid 8 and name ca) (resid 8 and name c) 1.0 -105.0 70.0 2
!! 9 asn
assign (resid 8 and name c ) (resid 9 and name n)
(resid 9 and name ca) (resid 9 and name c) 1.0 -105.0 70.0 2
!! 10 phe
assign (resid 9 and name c ) (resid 10 and name n)
(resid 10 and name ca) (resid 10 and name c) 1.0 -110.0 65.0 2
!! 11 ser
assign (resid 10 and name c ) (resid 11 and name n)
(resid 11 and name ca) (resid 11 and name c) 1.0 -115.0 60.0 2
!! 12 phe
assign (resid 11 and name c ) (resid 12 and name n)
(resid 12 and name ca) (resid 12 and name c) 1.0 -110.0 55.0 2
!! 13 lys
assign (resid 12 and name c ) (resid 13 and name n)
(resid 13 and name ca) (resid 13 and name c) 1.0 -90.0 40.0 2
!! 14 thr
assign (resid 13 and name c ) (resid 14 and name n)
(resid 14 and name ca) (resid 14 and name c) 1.0 -115.0 60.0 2
!! 15 lys
assign (resid 14 and name c ) (resid 15 and name n)
(resid 15 and name ca) (resid 15 and name c) 1.0 -95.0 30.0 2
!! 17 asn
assign (resid 16 and name c ) (resid 17 and name n)
(resid 17 and name ca) (resid 17 and name c) 1.0 -55.0 30.0 2
!! 18 leu
assign (resid 17 and name c ) (resid 18 and name n)
(resid 18 and name ca) (resid 18 and name c) 1.0 -75.0 30.0 2
!! 19 thr
assign (resid 18 and name c ) (resid 19 and name n)
(resid 19 and name ca) (resid 19 and name c) 1.0 -75.0 30.0 2
!! 20 lys
assign (resid 19 and name c ) (resid 20 and name n)
(resid 20 and name ca) (resid 20 and name c) 1.0 -110.0 65.0 2
!! 21 his
assign (resid 20 and name c ) (resid 21 and name n)
(resid 21 and name ca) (resid 21 and name c) 1.0 -75.0 30.0 2
!! 22 met
assign (resid 21 and name c ) (resid 22 and name n)
(resid 22 and name ca) (resid 22 and name c) 1.0 -115.0 65.0 2
!! 23 lys
assign (resid 22 and name c ) (resid 23 and name n)
(resid 23 and name ca) (resid 23 and name c) 1.0 -75.0 30.0 2
!! 24 ser
assign (resid 23 and name c ) (resid 24 and name n)
(resid 24 and name ca) (resid 24 and name c) 1.0 -75.0 30.0 2
!! 25 lys
assign (resid 24 and name c ) (resid 25 and name n)
(resid 25 and name ca) (resid 25 and name c) 1.0 -100.0 70.0 2
!! 26 ala
assign (resid 25 and name c ) (resid 26 and name n)
(resid 26 and name ca) (resid 26 and name c) 1.0 -100.0 70.0 2
!! 27 his
assign (resid 26 and name c ) (resid 27 and name n)
(resid 27 and name ca) (resid 27 and name c) 1.0 -115.0 60.0 2
!! 28 ser
assign (resid 27 and name c ) (resid 28 and name n)
(resid 28 and name ca) (resid 28 and name c) 1.0 -120.0 50.0 2
!! 29 lys
assign (resid 28 and name c ) (resid 29 and name n)
(resid 29 and name ca) (resid 29 and name c) 1.0 -115.0 30.0 2
!! 30 lys
assign (resid 29 and name c ) (resid 30 and name n)
(resid 30 and name ca) (resid 30 and name c) 1.0 -135.0 30.0 2
!! Psi restraints minimum deviation = 50 degrees
!! 4 his
assign (resid 4 and name n) (resid 4 and name ca)
(resid 4 and name c) (resid 5 and name n) 1.0 160.0 75.0 2
!! 5 cys
assign (resid 5 and name n) (resid 5 and name ca)
(resid 5 and name c) (resid 6 and name n) 1.0 132.0 140.0 2
!! 6 ser
assign (resid 6 and name n) (resid 6 and name ca)
(resid 6 and name c) (resid 7 and name n) 1.0 -5.0 60.0 2
!! 7 tyr
assign (resid 7 and name n) (resid 7 and name ca)
(resid 7 and name c) (resid 8 and name n) 1.0 0.0 105.0 2
!! 11 ser
assign (resid 11 and name n) (resid 11 and name ca)
(resid 11 and name c) (resid 12 and name n) 1.0 110.0 95.0 2
!! 12 phe
assign (resid 12 and name n) (resid 12 and name ca)
(resid 12 and name c) (resid 13 and name n) 1.0 155.0 90.0 2
!! 13 lys
assign (resid 13 and name n) (resid 13 and name ca)
(resid 13 and name c) (resid 14 and name n) 1.0 -25.0 50.0 2
!! 15 lys
assign (resid 15 and name n) (resid 15 and name ca)
(resid 15 and name c) (resid 16 and name n) 1.0 -60.0 50.0 2
!! 17 asn
assign (resid 17 and name n) (resid 17 and name ca)
(resid 17 and name c) (resid 18 and name n) 1.0 -25.0 50.0 2
!! 18 leu
assign (resid 18 and name n) (resid 18 and name ca)
(resid 18 and name c) (resid 19 and name n) 1.0 -60.0 50.0 2
!! 19 thr
assign (resid 19 and name n) (resid 19 and name ca)
(resid 19 and name c) (resid 20 and name n) 1.0 -15.0 80.0 2
!! 21 his
assign (resid 21 and name n) (resid 21 and name ca)
(resid 21 and name c) (resid 22 and name n) 1.0 -40.0 50.0 2
!! 22 met
assign (resid 22 and name n) (resid 22 and name ca)
(resid 22 and name c) (resid 23 and name n) 1.0 -20.0 45.0 2
!! 23 lys
assign (resid 23 and name n) (resid 23 and name ca)
(resid 23 and name c) (resid 24 and name n) 1.0 -10.0 90.0 2
!! Chi angle restraints: minimum deviation = 20 degrees
!! 1 arg
assign (resid 1 and name n ) (resid 1 and name ca)
(resid 1 and name cb) (resid 1 and name cg) 1.0 -75.0 30.0 2
!! 2 pro
assign (resid 2 and name n ) (resid 2 and name ca)
(resid 2 and name cb) (resid 2 and name cg) 1.0 0.0 20.0 2
!!3 tyr
assign (resid 3 and name n ) (resid 3 and name ca)
(resid 3 and name cb) (resid 3 and name cg) 1.0 -65.0 20.0 2
!! 4 his
assign (resid 4 and name n ) (resid 4 and name ca)
(resid 4 and name cb) (resid 4 and name cg) 1.0 -65.0 20.0 2
!! 5 cys
assign (resid 5 and name n ) (resid 5 and name ca)
(resid 5 and name cb) (resid 5 and name sg) 1.0 180.0 20.0 2
!! 6 ser
assign (resid 6 and name n ) (resid 6 and name ca)
(resid 6 and name cb) (resid 6 and name og) 1.0 -60.0 20.0 2
!! 7 tyr
assign (resid 7 and name n ) (resid 7 and name ca)
(resid 7 and name cb) (resid 7 and name cg) 1.0 -60.0 30.0 2
!! 8 cys
assign (resid 8 and name n ) (resid 8 and name ca)
(resid 8 and name cb) (resid 8 and name sg) 1.0 -65.0 30.0 2
!! 9 asn
assign (resid 9 and name n ) (resid 9 and name ca)
(resid 9 and name cb) (resid 9 and name cg) 1.0 180.0 30.0 2
!! 10 phe
assign (resid 10 and name n ) (resid 10 and name ca)
(resid 10 and name cb) (resid 10 and name cg) 1.0 180.0 30.0 2
!! 11 ser
assign (resid 11 and name n ) (resid 11 and name ca)
(resid 11 and name cb) (resid 11 and name og) 1.0 180.0 20.0 2
!! 12 phe
assign (resid 12 and name n ) (resid 12 and name ca)
(resid 12 and name cb) (resid 12 and name cg) 1.0 -60.0 20.0 2
!! 13 lys
assign (resid 12 and name n ) (resid 13 and name ca)
(resid 13 and name cb) (resid 13 and name cg) 1.0 -180.0 25.0 2
!! 14 thr
assign (resid 14 and name n ) (resid 14 and name ca)
(resid 14 and name cb) (resid 14 and name og1) 1.0 60.0 30.0 2
!! 15 lys
assign (resid 15 and name n ) (resid 15 and name ca)
(resid 15 and name cb) (resid 15 and name cg) 1.0 170.0 20.0 2
!! 17 asn
assign (resid 17 and name n ) (resid 17 and name ca)
(resid 17 and name cb) (resid 17 and name cg) 1.0 -60.0 30.0 2
!! 18 leu
assign (resid 18 and name n ) (resid 18 and name ca)
(resid 18 and name cb) (resid 18 and name cg) 1.0 170.0 20.0 2
!! 19 thr
assign (resid 19 and name n ) (resid 19 and name ca)
(resid 19 and name cb) (resid 19 and name og1) 1.0 -65.0 30.0 2
!! 21 his
assign (resid 21 and name n ) (resid 21 and name ca)
(resid 21 and name cb) (resid 21 and name cg) 1.0 170.0 20.0 2
!! 22 met
assign (resid 22 and name n ) (resid 22 and name ca)
(resid 22 and name cb) (resid 22 and name cg) 1.0 -55.0 20.0 2
!! 27 his
assign (resid 27 and name n ) (resid 27 and name ca)
(resid 27 and name cb) (resid 27 and name cg) 1.0 60.0 30.0 2