NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
2450 |
1bxp   |
4195 | cing | 1-original | 4 | XPLOR/CNS | dihedral angle |
!!PHE 32
assign (resid 31 and name c ) (resid 32 and name n )
(resid 32 and name ca) (resid 32 and name c ) 1.0 -120.0 20.0 2
!!SER 34
assign (resid 33 and name c ) (resid 34 and name n )
(resid 34 and name ca) (resid 34 and name c ) 1.0 -120.0 50.0 2
!!SER 35
assign (resid 34 and name c ) (resid 35 and name n )
(resid 35 and name ca) (resid 35 and name c ) 1.0 -120.0 50.0 2
!!ARG 36
assign (resid 35 and name c ) (resid 36 and name n )
(resid 36 and name ca) (resid 36 and name c ) 1.0 -120.0 50.0 2
!!LYS 38
assign (resid 37 and name c ) (resid 38 and name n )
(resid 38 and name ca) (resid 38 and name c ) 1.0 -65.0 25.0 2
!!VAL 39
assign (resid 38 and name c ) (resid 39 and name n )
(resid 39 and name ca) (resid 39 and name c ) 1.0 -120.0 50.0 2
!!VAL 40
assign (resid 39 and name c ) (resid 40 and name n )
(resid 40 and name ca) (resid 40 and name c ) 1.0 -120.0 50.0 2
!!GLU 41
assign (resid 40 and name c ) (resid 41 and name n )
(resid 41 and name ca) (resid 41 and name c ) 1.0 -120.0 20.0 2
!!LEU 42
assign (resid 41 and name c ) (resid 42 and name n )
(resid 42 and name ca) (resid 42 and name c ) 1.0 -120.0 50.0 2
!!CYS 44
assign (resid 43 and name c ) (resid 44 and name n )
(resid 44 and name ca) (resid 44 and name c ) 1.0 -120.0 50.0 2
!!ALA 45
assign (resid 44 and name c ) (resid 45 and name n )
(resid 45 and name ca) (resid 45 and name c ) 1.0 -120.0 50.0 2
!!ALA 46
assign (resid 45 and name c ) (resid 46 and name n )
(resid 46 and name ca) (resid 46 and name c ) 1.0 -65.0 25.0 2
!!THR 47
assign (resid 46 and name c ) (resid 47 and name n )
(resid 47 and name ca) (resid 47 and name c ) 1.0 -120.0 50.0 2
!!CYS 48
assign (resid 47 and name c ) (resid 48 and name n )
(resid 48 and name ca) (resid 48 and name c ) 1.0 -65.0 25.0 2
!!LYS 51
assign (resid 50 and name c ) (resid 51 and name n )
(resid 51 and name ca) (resid 51 and name c ) 1.0 -120.0 50.0 2
!!LYS 52
assign (resid 51 and name c ) (resid 52 and name n )
(resid 52 and name ca) (resid 52 and name c ) 1.0 -120.0 50.0 2
!!TYR 54
assign (resid 53 and name c ) (resid 54 and name n )
(resid 54 and name ca) (resid 54 and name c ) 1.0 -120.0 20.0 2
!!GLU 55
assign (resid 54 and name c ) (resid 55 and name n )
(resid 55 and name ca) (resid 55 and name c ) 1.0 -120.0 50.0 2
!!GLU 56
assign (resid 55 and name c ) (resid 56 and name n )
(resid 56 and name ca) (resid 56 and name c ) 1.0 -120.0 50.0 2
!!VAL 57
assign (resid 56 and name c ) (resid 57 and name n )
(resid 57 and name ca) (resid 57 and name c ) 1.0 -120.0 50.0 2
!!THR 58
assign (resid 57 and name c ) (resid 58 and name n )
(resid 58 and name ca) (resid 58 and name c ) 1.0 -120.0 20.0 2
!!CYS 59
assign (resid 58 and name c ) (resid 59 and name n )
(resid 59 and name ca) (resid 59 and name c ) 1.0 -120.0 20.0 2
!!CYS 60
assign (resid 59 and name c ) (resid 60 and name n )
(resid 60 and name ca) (resid 60 and name c ) 1.0 -120.0 50.0 2
!!SER 61
assign (resid 60 and name c ) (resid 61 and name n )
(resid 61 and name ca) (resid 61 and name c ) 1.0 -120.0 20.0 2
!!THR 62
assign (resid 61 and name c ) (resid 62 and name n )
(resid 62 and name ca) (resid 62 and name c ) 1.0 -120.0 50.0 2
!!CYS 65
assign (resid 64 and name c ) (resid 65 and name n )
(resid 65 and name ca) (resid 65 and name c ) 1.0 -65.0 25.0 2
!!ASN 66
assign (resid 65 and name c ) (resid 66 and name n )
(resid 66 and name ca) (resid 66 and name c ) 1.0 -120.0 20.0 2
!!GLN 71
assign (resid 70 and name c ) (resid 71 and name n )
(resid 71 and name ca) (resid 71 and name c ) 1.0 -120.0 50.0 2
!THE LIBRARY PEPTIDE (RESIDUES 75-87)
!!TYR 77
assign (resid 76 and name c ) (resid 77 and name n )
(resid 77 and name ca) (resid 77 and name c ) 1.0 -120.0 20.0 2
!!TYR 78
assign (resid 77 and name c ) (resid 78 and name n )
(resid 78 and name ca) (resid 78 and name c ) 1.0 -120.0 50.0 2
!!GLU 79
assign (resid 78 and name c ) (resid 79 and name n )
(resid 79 and name ca) (resid 79 and name c ) 1.0 -120.0 50.0 2
!!LEU 82
assign (resid 81 and name c ) (resid 82 and name n )
(resid 82 and name ca) (resid 82 and name c ) 1.0 -120.0 20.0 2
!!LYS 83
assign (resid 82 and name c ) (resid 83 and name n )
(resid 83 and name ca) (resid 83 and name c ) 1.0 -120.0 50.0 2
!!TYR 85
assign (resid 84 and name c ) (resid 85 and name n )
(resid 85 and name ca) (resid 85 and name c ) 1.0 -120.0 50.0 2
!! Chi1 angle constraint
!THE TOXIN MOLECULE (RESIDUES 1-74)
! ILE 1
assign (resid 1 and name n ) ( resid 1 and name ca )
(resid 1 and name cb ) ( resid 1 and name cg1 ) 1.0 60.0 60.0 2
! VAL 2
assign (resid 2 and name n ) ( resid 2 and name ca )
(resid 2 and name cb ) ( resid 2 and name cg1 ) 1.0 180.0 60.0 2
! HIS 4
assign (resid 4 and name n ) ( resid 4 and name ca )
(resid 4 and name cb ) ( resid 4 and name cg ) 1.0 -60.0 60.0 2
! THR 8
assign (resid 8 and name n ) ( resid 8 and name ca )
(resid 8 and name cb ) ( resid 8 and name og1 ) 1.0 60.0 60.0 2
! ILE 11
assign (resid 11 and name n ) ( resid 11 and name ca )
(resid 11 and name cb ) ( resid 11 and name cg1 ) 1.0 -60.0 60.0 2
! VAL 14
assign (resid 14 and name n ) ( resid 14 and name ca )
(resid 14 and name cb ) ( resid 14 and name cg1 ) 1.0 -60.0 60.0 2
! THR 15
assign (resid 15 and name n ) ( resid 15 and name ca )
(resid 15 and name cb ) ( resid 15 and name og1 ) 1.0 -60.0 60.0 2
! CYS 16
assign (resid 16 and name n ) ( resid 16 and name ca )
(resid 16 and name cb ) ( resid 16 and name sg ) 1.0 -60.0 60.0 2
! CYS 23
assign (resid 23 and name n ) ( resid 23 and name ca )
(resid 23 and name cb ) ( resid 23 and name sg ) 1.0 -60.0 60.0 2
! ARG 25
assign (resid 25 and name n ) ( resid 25 and name ca )
(resid 25 and name cb ) ( resid 25 and name cg ) 1.0 -60.0 60.0 2
! LYS 26
assign (resid 26 and name n ) ( resid 26 and name ca )
(resid 26 and name cb ) ( resid 26 and name cg ) 1.0 -60.0 60.0 2
! MET 27
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 60.0 2
! PHE 32
assign (resid 32 and name n ) ( resid 32 and name ca )
(resid 32 and name cb ) ( resid 32 and name cg ) 1.0 -60.0 60.0 2
! ARG 36
assign (resid 36 and name n ) ( resid 36 and name ca )
(resid 36 and name cb ) ( resid 36 and name cg ) 1.0 -60.0 60.0 2
! VAL 39
assign (resid 39 and name n ) ( resid 39 and name ca )
(resid 39 and name cb ) ( resid 39 and name cg1 ) 1.0 180.0 60.0 2
! VAL 40
assign (resid 40 and name n ) ( resid 40 and name ca )
(resid 40 and name cb ) ( resid 40 and name cg1 ) 1.0 180.0 60.0 2
! GLU 41
assign (resid 41 and name n ) ( resid 41 and name ca )
(resid 41 and name cb ) ( resid 41 and name cg ) 1.0 -60.0 60.0 2
! CYS 44
assign (resid 44 and name n ) ( resid 44 and name ca )
(resid 44 and name cb ) ( resid 44 and name sg ) 1.0 -60.0 60.0 2
! CYS 48
assign (resid 48 and name n ) ( resid 48 and name ca )
(resid 48 and name cb ) ( resid 48 and name sg ) 1.0 -120.0 120.0 2
! SER 50
assign (resid 50 and name n ) ( resid 50 and name ca )
(resid 50 and name cb ) ( resid 50 and name og ) 1.0 -120.0 120.0 2
! LYS 52
assign (resid 52 and name n ) ( resid 52 and name ca )
(resid 52 and name cb ) ( resid 52 and name cg ) 1.0 -60.0 60.0 2
! GLU 55
assign (resid 55 and name n ) ( resid 55 and name ca )
(resid 55 and name cb ) ( resid 55 and name cg ) 1.0 -60.0 60.0 2
! CYS 59
assign (resid 59 and name n ) ( resid 59 and name ca )
(resid 59 and name cb ) ( resid 59 and name sg ) 1.0 -60.0 60.0 2
! THR 62
assign (resid 62 and name n ) ( resid 62 and name ca )
(resid 62 and name cb ) ( resid 62 and name og1 ) 1.0 -60.0 60.0 2
! ASP 63
assign (resid 63 and name n ) ( resid 63 and name ca )
(resid 63 and name cb ) ( resid 63 and name cg ) 1.0 -60.0 60.0 2
! LYS 70
assign (resid 70 and name n ) ( resid 70 and name ca )
(resid 70 and name cb ) ( resid 70 and name cg ) 1.0 -60.0 60.0 2
!THE LIBRARY PEPTIDE (RESIDUES 75-87)
! MET 75
assign (resid 75 and name n ) (resid 75 and name ca )
(resid 75 and name cb) (resid 75 and name cg) 1.0 -120.0 120.0 2
! TYR 77
assign (resid 77 and name n ) (resid 77 and name ca)
(resid 77 and name cb) (resid 77 and name cg) 1.0 -60.0 60.0 2
! TYR 78
assign (resid 78 and name n ) (resid 78 and name ca)
(resid 78 and name cb) (resid 78 and name cg) 1.0 -60.0 60.0 2
! LYS 83
assign (resid 83 and name n ) (resid 83 and name ca)
(resid 83 and name cb) (resid 83 and name cg) 1.0 -60.0 60.0 2
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