NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | position | program | type |
|
|
3111 |
1d5v   |
cing | recoord | dress | 1-original | 5 | XPLOR/CNS | dihedral angle |
! phi dihedral angles
! L 2
assign (resid 1 and name c ) (resid 2 and name n )
(resid 2 and name ca) (resid 2 and name c ) 1 -90.00 88.00 2
! V 3
assign (resid 2 and name c ) (resid 3 and name n )
(resid 3 and name ca) (resid 3 and name c ) 1 -90.00 88.00 2
! K 4
assign (resid 3 and name c ) (resid 4 and name n )
(resid 4 and name ca) (resid 4 and name c ) 1 -65.00 25.00 2
! P 5
assign (resid 4 and name c ) (resid 5 and name n )
(resid 5 and name ca) (resid 5 and name c ) 1 -60.00 30.00 2
! P 6
assign (resid 5 and name c ) (resid 6 and name n )
(resid 6 and name ca) (resid 6 and name c ) 1 -60.00 30.00 2
! Y 7
assign (resid 6 and name c ) (resid 7 and name n )
(resid 7 and name ca) (resid 7 and name c ) 1 -90.00 88.00 2
! S 8
assign (resid 7 and name c ) (resid 8 and name n )
(resid 8 and name ca) (resid 8 and name c ) 1 -65.00 25.00 2
! Y 9
assign (resid 8 and name c ) (resid 9 and name n )
(resid 9 and name ca) (resid 9 and name c ) 1 -65.00 25.00 2
! I 10
assign (resid 9 and name c ) (resid 10 and name n )
(resid 10 and name ca) (resid 10 and name c ) 1 -65.00 25.00 2
! A 11
assign (resid 10 and name c ) (resid 11 and name n )
(resid 11 and name ca) (resid 11 and name c ) 1 -65.00 25.00 2
! L 12
assign (resid 11 and name c ) (resid 12 and name n )
(resid 12 and name ca) (resid 12 and name c ) 1 -65.00 25.00 2
! I 13
assign (resid 12 and name c ) (resid 13 and name n )
(resid 13 and name ca) (resid 13 and name c ) 1 -65.00 25.00 2
! T 14
assign (resid 13 and name c ) (resid 14 and name n )
(resid 14 and name ca) (resid 14 and name c ) 1 -65.00 25.00 2
! M 15
assign (resid 14 and name c ) (resid 15 and name n )
(resid 15 and name ca) (resid 15 and name c ) 1 -65.00 25.00 2
! A 16
assign (resid 15 and name c ) (resid 16 and name n )
(resid 16 and name ca) (resid 16 and name c ) 1 -65.00 25.00 2
! I 17
assign (resid 16 and name c ) (resid 17 and name n )
(resid 17 and name ca) (resid 17 and name c ) 1 -65.00 25.00 2
! Q 18
assign (resid 17 and name c ) (resid 18 and name n )
(resid 18 and name ca) (resid 18 and name c ) 1 -65.00 25.00 2
! N 19
assign (resid 18 and name c ) (resid 19 and name n )
(resid 19 and name ca) (resid 19 and name c ) 1 -65.00 25.00 2
! A 20
assign (resid 19 and name c ) (resid 20 and name n )
(resid 20 and name ca) (resid 20 and name c ) 1 -120.00 40.00 2
! P 21
assign (resid 20 and name c ) (resid 21 and name n )
(resid 21 and name ca) (resid 21 and name c ) 1 -60.00 30.00 2
! E 22
assign (resid 21 and name c ) (resid 22 and name n )
(resid 22 and name ca) (resid 22 and name c ) 1 -90.00 88.00 2
! K 23
assign (resid 22 and name c ) (resid 23 and name n )
(resid 23 and name ca) (resid 23 and name c ) 1 -90.00 88.00 2
! K 24
assign (resid 23 and name c ) (resid 24 and name n )
(resid 24 and name ca) (resid 24 and name c ) 1 -120.00 40.00 2
! I 25
assign (resid 24 and name c ) (resid 25 and name n )
(resid 25 and name ca) (resid 25 and name c ) 1 -90.00 88.00 2
! T 26
assign (resid 25 and name c ) (resid 26 and name n )
(resid 26 and name ca) (resid 26 and name c ) 1 -120.00 40.00 2
! L 27
assign (resid 26 and name c ) (resid 27 and name n )
(resid 27 and name ca) (resid 27 and name c ) 1 -65.00 25.00 2
! N 28
assign (resid 27 and name c ) (resid 28 and name n )
(resid 28 and name ca) (resid 28 and name c ) 1 -65.00 25.00 2
! I 30
assign (resid 29 and name c ) (resid 30 and name n )
(resid 30 and name ca) (resid 30 and name c ) 1 -65.00 25.00 2
! Y 31
assign (resid 30 and name c ) (resid 31 and name n )
(resid 31 and name ca) (resid 31 and name c ) 1 -65.00 25.00 2
! Q 32
assign (resid 31 and name c ) (resid 32 and name n )
(resid 32 and name ca) (resid 32 and name c ) 1 -65.00 25.00 2
! F 33
assign (resid 32 and name c ) (resid 33 and name n )
(resid 33 and name ca) (resid 33 and name c ) 1 -65.00 25.00 2
! I 34
assign (resid 33 and name c ) (resid 34 and name n )
(resid 34 and name ca) (resid 34 and name c ) 1 -65.00 25.00 2
! M 35
assign (resid 34 and name c ) (resid 35 and name n )
(resid 35 and name ca) (resid 35 and name c ) 1 -65.00 25.00 2
! D 36
assign (resid 35 and name c ) (resid 36 and name n )
(resid 36 and name ca) (resid 36 and name c ) 1 -65.00 25.00 2
! R 37
assign (resid 36 and name c ) (resid 37 and name n )
(resid 37 and name ca) (resid 37 and name c ) 1 -90.00 88.00 2
! F 38
assign (resid 37 and name c ) (resid 38 and name n )
(resid 38 and name ca) (resid 38 and name c ) 1 -120.00 40.00 2
! P 39
assign (resid 38 and name c ) (resid 39 and name n )
(resid 39 and name ca) (resid 39 and name c ) 1 -65.00 25.00 2
! F 40
assign (resid 39 and name c ) (resid 40 and name n )
(resid 40 and name ca) (resid 40 and name c ) 1 -65.00 25.00 2
! Y 41
assign (resid 40 and name c ) (resid 41 and name n )
(resid 41 and name ca) (resid 41 and name c ) 1 -90.00 88.00 2
! R 42
assign (resid 41 and name c ) (resid 42 and name n )
(resid 42 and name ca) (resid 42 and name c ) 1 -65.00 25.00 2
! E 43
assign (resid 42 and name c ) (resid 43 and name n )
(resid 43 and name ca) (resid 43 and name c ) 1 -90.00 88.00 2
! N 44
assign (resid 43 and name c ) (resid 44 and name n )
(resid 44 and name ca) (resid 44 and name c ) 1 -90.00 88.00 2
! K 45
assign (resid 44 and name c ) (resid 45 and name n )
(resid 45 and name ca) (resid 45 and name c ) 1 -90.00 88.00 2
! Q 46
assign (resid 45 and name c ) (resid 46 and name n )
(resid 46 and name ca) (resid 46 and name c ) 1 -65.00 25.00 2
! W 48
assign (resid 47 and name c ) (resid 48 and name n )
(resid 48 and name ca) (resid 48 and name c ) 1 -65.00 25.00 2
! Q 49
assign (resid 48 and name c ) (resid 49 and name n )
(resid 49 and name ca) (resid 49 and name c ) 1 -65.00 25.00 2
! N 50
assign (resid 49 and name c ) (resid 50 and name n )
(resid 50 and name ca) (resid 50 and name c ) 1 -65.00 25.00 2
! S 51
assign (resid 50 and name c ) (resid 51 and name n )
(resid 51 and name ca) (resid 51 and name c ) 1 -65.00 25.00 2
! I 52
assign (resid 51 and name c ) (resid 52 and name n )
(resid 52 and name ca) (resid 52 and name c ) 1 -65.00 25.00 2
! R 53
assign (resid 52 and name c ) (resid 53 and name n )
(resid 53 and name ca) (resid 53 and name c ) 1 -65.00 25.00 2
! H 54
assign (resid 53 and name c ) (resid 54 and name n )
(resid 54 and name ca) (resid 54 and name c ) 1 -65.00 25.00 2
! N 55
assign (resid 54 and name c ) (resid 55 and name n )
(resid 55 and name ca) (resid 55 and name c ) 1 -65.00 25.00 2
! L 56
assign (resid 55 and name c ) (resid 56 and name n )
(resid 56 and name ca) (resid 56 and name c ) 1 -65.00 25.00 2
! S 57
assign (resid 56 and name c ) (resid 57 and name n )
(resid 57 and name ca) (resid 57 and name c ) 1 -90.00 88.00 2
! L 58
assign (resid 57 and name c ) (resid 58 and name n )
(resid 58 and name ca) (resid 58 and name c ) 1 -90.00 88.00 2
! N 59
assign (resid 58 and name c ) (resid 59 and name n )
(resid 59 and name ca) (resid 59 and name c ) 1 -90.00 88.00 2
! E 60
assign (resid 59 and name c ) (resid 60 and name n )
(resid 60 and name ca) (resid 60 and name c ) 1 -65.00 25.00 2
! C 61
assign (resid 60 and name c ) (resid 61 and name n )
(resid 61 and name ca) (resid 61 and name c ) 1 -65.00 25.00 2
! F 62
assign (resid 61 and name c ) (resid 62 and name n )
(resid 62 and name ca) (resid 62 and name c ) 1 -120.00 40.00 2
! V 63
assign (resid 62 and name c ) (resid 63 and name n )
(resid 63 and name ca) (resid 63 and name c ) 1 -120.00 40.00 2
! K 64
assign (resid 63 and name c ) (resid 64 and name n )
(resid 64 and name ca) (resid 64 and name c ) 1 -90.00 88.00 2
! V 65
assign (resid 64 and name c ) (resid 65 and name n )
(resid 65 and name ca) (resid 65 and name c ) 1 -90.00 88.00 2
! P 66
assign (resid 65 and name c ) (resid 66 and name n )
(resid 66 and name ca) (resid 66 and name c ) 1 -60.00 30.00 2
! R 67
assign (resid 66 and name c ) (resid 67 and name n )
(resid 67 and name ca) (resid 67 and name c ) 1 -90.00 88.00 2
! D 68
assign (resid 67 and name c ) (resid 68 and name n )
(resid 68 and name ca) (resid 68 and name c ) 1 -90.00 88.00 2
! D 69
assign (resid 68 and name c ) (resid 69 and name n )
(resid 69 and name ca) (resid 69 and name c ) 1 -65.00 25.00 2
! K 70
assign (resid 69 and name c ) (resid 70 and name n )
(resid 70 and name ca) (resid 70 and name c ) 1 -90.00 88.00 2
! K 71
assign (resid 70 and name c ) (resid 71 and name n )
(resid 71 and name ca) (resid 71 and name c ) 1 -120.00 40.00 2
! P 72
assign (resid 71 and name c ) (resid 72 and name n )
(resid 72 and name ca) (resid 72 and name c ) 1 -60.00 30.00 2
! K 74
assign (resid 73 and name c ) (resid 74 and name n )
(resid 74 and name ca) (resid 74 and name c ) 1 -90.00 88.00 2
! S 76
assign (resid 75 and name c ) (resid 76 and name n )
(resid 76 and name ca) (resid 76 and name c ) 1 -120.00 40.00 2
! Y 77
assign (resid 76 and name c ) (resid 77 and name n )
(resid 77 and name ca) (resid 77 and name c ) 1 -90.00 88.00 2
! W 78
assign (resid 77 and name c ) (resid 78 and name n )
(resid 78 and name ca) (resid 78 and name c ) 1 -120.00 40.00 2
! T 79
assign (resid 78 and name c ) (resid 79 and name n )
(resid 79 and name ca) (resid 79 and name c ) 1 -120.00 40.00 2
! L 80
assign (resid 79 and name c ) (resid 80 and name n )
(resid 80 and name ca) (resid 80 and name c ) 1 -90.00 88.00 2
! D 81
assign (resid 80 and name c ) (resid 81 and name n )
(resid 81 and name ca) (resid 81 and name c ) 1 -90.00 88.00 2
! P 82
assign (resid 81 and name c ) (resid 82 and name n )
(resid 82 and name ca) (resid 82 and name c ) 1 -65.00 25.00 2
! D 83
assign (resid 82 and name c ) (resid 83 and name n )
(resid 83 and name ca) (resid 83 and name c ) 1 -90.00 88.00 2
! S 84
assign (resid 83 and name c ) (resid 84 and name n )
(resid 84 and name ca) (resid 84 and name c ) 1 -90.00 88.00 2
! Y 85
assign (resid 84 and name c ) (resid 85 and name n )
(resid 85 and name ca) (resid 85 and name c ) 1 -65.00 25.00 2
! N 86
assign (resid 85 and name c ) (resid 86 and name n )
(resid 86 and name ca) (resid 86 and name c ) 1 -90.00 88.00 2
! M 87
assign (resid 86 and name c ) (resid 87 and name n )
(resid 87 and name ca) (resid 87 and name c ) 1 -65.00 25.00 2
! F 88
assign (resid 87 and name c ) (resid 88 and name n )
(resid 88 and name ca) (resid 88 and name c ) 1 -90.00 88.00 2
! E 89
assign (resid 88 and name c ) (resid 89 and name n )
(resid 89 and name ca) (resid 89 and name c ) 1 -90.00 88.00 2
! N 90
assign (resid 89 and name c ) (resid 90 and name n )
(resid 90 and name ca) (resid 90 and name c ) 1 -90.00 88.00 2
! S 92
assign (resid 91 and name c ) (resid 92 and name n )
(resid 92 and name ca) (resid 92 and name c ) 1 -90.00 88.00 2
! F 93
assign (resid 92 and name c ) (resid 93 and name n )
(resid 93 and name ca) (resid 93 and name c ) 1 -90.00 88.00 2
! L 94
assign (resid 93 and name c ) (resid 94 and name n )
(resid 94 and name ca) (resid 94 and name c ) 1 -90.00 88.00 2
! R 95
assign (resid 94 and name c ) (resid 95 and name n )
(resid 95 and name ca) (resid 95 and name c ) 1 -90.00 88.00 2
! R 96
assign (resid 95 and name c ) (resid 96 and name n )
(resid 96 and name ca) (resid 96 and name c ) 1 -90.00 88.00 2
! R 97
assign (resid 96 and name c ) (resid 97 and name n )
(resid 97 and name ca) (resid 97 and name c ) 1 -90.00 88.00 2
! R 98
assign (resid 97 and name c ) (resid 98 and name n )
(resid 98 and name ca) (resid 98 and name c ) 1 -90.00 88.00 2
! R 99
assign (resid 98 and name c ) (resid 99 and name n )
(resid 99 and name ca) (resid 99 and name c ) 1 -90.00 88.00 2
! F 100
assign (resid 99 and name c ) (resid 100 and name n )
(resid 100 and name ca) (resid 100 and name c ) 1 -90.00 88.00 2
! K 101
assign (resid 100 and name c ) (resid 101 and name n )
(resid 101 and name ca) (resid 101 and name c ) 1 -90.00 88.00 2
! K 102
assign (resid 101 and name c ) (resid 102 and name n )
(resid 102 and name ca) (resid 102 and name c ) 1 -90.00 88.00 2
! S12
! psi dihedral angles
! Tyr 9
assign (resid 9 and name n ) (resid 9 and name ca)
(resid 9 and name c ) (resid 10 and name n ) 1 -40.00 30.00 2
! Ala 11
assign (resid 11 and name n ) (resid 11 and name ca)
(resid 11 and name c ) (resid 12 and name n ) 1 -40.00 30.00 2
! Leu 12
assign (resid 12 and name n ) (resid 12 and name ca)
(resid 12 and name c ) (resid 13 and name n ) 1 -40.00 30.00 2
! Met 15
assign (resid 15 and name n ) (resid 15 and name ca)
(resid 15 and name c ) (resid 16 and name n ) 1 -40.00 30.00 2
! Ala 16
assign (resid 16 and name n ) (resid 16 and name ca)
(resid 16 and name c ) (resid 17 and name n ) 1 -40.00 30.00 2
! Leu 27
assign (resid 27 and name n ) (resid 27 and name ca)
(resid 27 and name c ) (resid 28 and name n ) 1 -40.00 30.00 2
! Asn 28
assign (resid 28 and name n ) (resid 28 and name ca)
(resid 28 and name c ) (resid 29 and name n ) 1 -40.00 30.00 2
! Tyr 31
assign (resid 31 and name n ) (resid 31 and name ca)
(resid 31 and name c ) (resid 32 and name n ) 1 -40.00 30.00 2
! Gln 32
assign (resid 32 and name n ) (resid 32 and name ca)
(resid 32 and name c ) (resid 33 and name n ) 1 -40.00 30.00 2
! Phe 33
assign (resid 33 and name n ) (resid 33 and name ca)
(resid 33 and name c ) (resid 34 and name n ) 1 -40.00 30.00 2
! Asp 36
assign (resid 36 and name n ) (resid 36 and name ca)
(resid 36 and name c ) (resid 37 and name n ) 1 -40.00 30.00 2
! Phe 40
assign (resid 40 and name n ) (resid 40 and name ca)
(resid 40 and name c ) (resid 41 and name n ) 1 -40.00 30.00 2
! Gln 49
assign (resid 49 and name n ) (resid 49 and name ca)
(resid 49 and name c ) (resid 50 and name n ) 1 -40.00 30.00 2
! Asn 50
assign (resid 50 and name n ) (resid 50 and name ca)
(resid 50 and name c ) (resid 51 and name n ) 1 -40.00 30.00 2
! Ile 52
assign (resid 52 and name n ) (resid 52 and name ca)
(resid 52 and name c ) (resid 53 and name n ) 1 -40.00 30.00 2
! Arg 53
assign (resid 53 and name n ) (resid 53 and name ca)
(resid 53 and name c ) (resid 54 and name n ) 1 -40.00 30.00 2
! His 54
assign (resid 54 and name n ) (resid 54 and name ca)
(resid 54 and name c ) (resid 55 and name n ) 1 -40.00 30.00 2
! Restraints for Chi 1 angles on the basis of the HNCOCG experiment
! Chi 1 angle restraints
!! I10
assign (resid 10 and name n) (resid 10 and name ca)
(resid 10 and name cb) (resid 10 and name cg1) 1.0 -60.0 30.0 2
!! L12
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 30.0 2
!! M15
assign (resid 15 and name n) (resid 15 and name ca)
(resid 15 and name cb) (resid 15 and name cg) 1.0 -60.0 30.0 2
!! Q18
assign (resid 18 and name n) (resid 18 and name ca)
(resid 18 and name cb) (resid 18 and name cg) 1.0 -60.0 30.0 2
!! N28
assign (resid 28 and name n) (resid 28 and name ca)
(resid 28 and name cb) (resid 28 and name cg) 1.0 -60.0 30.0 2
!! I30
assign (resid 30 and name n) (resid 30 and name ca)
(resid 30 and name cb) (resid 30 and name cg1) 1.0 -60.0 30.0 2
!! Y31
assign (resid 31 and name n) (resid 31 and name ca)
(resid 31 and name cb) (resid 31 and name cg) 1.0 -60.0 30.0 2
!! M35
assign (resid 35 and name n) (resid 35 and name ca)
(resid 35 and name cb) (resid 35 and name cg) 1.0 -60.0 30.0 2
!! D36
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 30.0 2
!! Y41
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 30.0 2
!! N50
assign (resid 50 and name n) (resid 50 and name ca)
(resid 50 and name cb) (resid 50 and name cg) 1.0 -60.0 30.0 2
!! I52
assign (resid 52 and name n) (resid 52 and name ca)
(resid 52 and name cb) (resid 52 and name cg1) 1.0 -60.0 30.0 2
!! D69
assign (resid 69 and name n) (resid 69 and name ca)
(resid 69 and name cb) (resid 69 and name cg) 1.0 -60.0 30.0 2
!! K70
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 30.0 2
!! K74
assign (resid 74 and name n) (resid 74 and name ca)
(resid 74 and name cb) (resid 74 and name cg) 1.0 -60.0 30.0 2
! Chi 2 angle restraints, as follows from Chi 1
!! I10
assign (resid 10 and name ca) (resid 10 and name cb)
(resid 10 and name cg1) (resid 10 and name cd1) 1.0 -120.0 90.0 2
!! L12
assign (resid 12 and name ca) (resid 12 and name cb)
(resid 12 and name cg) (resid 12 and name cd1) 1.0 180.0 30.0 2
!! I30
assign (resid 30 and name ca) (resid 30 and name cb)
(resid 30 and name cg1) (resid 30 and name cd1) 1.0 -120.0 90.0 2
!! I52
assign (resid 52 and name ca) (resid 52 and name cb)
(resid 52 and name cg1) (resid 52 and name cd1) 1.0 -120.0 90.0 2
! Restraints for Chi 1 angles on the basis of prel. structure calculations
! Chi 1 angle restraints
!! L2
assign (resid 2 and name n) (resid 2 and name ca)
(resid 2 and name cb) (resid 2 and name cg) 1.0 -60.0 30.0 2
!! Y7
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
!! Y9
assign (resid 9 and name n) (resid 9 and name ca)
(resid 9 and name cb) (resid 9 and name cg) 1.0 -60.0 30.0 2
!! L27
assign (resid 27 and name n) (resid 27 and name ca)
(resid 27 and name cb) (resid 27 and name cg) 1.0 180.0 30.0 2
!! F33
assign (resid 33 and name n) (resid 33 and name ca)
(resid 33 and name cb) (resid 33 and name cg) 1.0 180.0 30.0 2
!! F38
assign (resid 38 and name n) (resid 38 and name ca)
(resid 38 and name cb) (resid 38 and name cg) 1.0 -60.0 30.0 2
!! K45
assign (resid 45 and name n) (resid 45 and name ca)
(resid 45 and name cb) (resid 45 and name cg) 1.0 -60.0 30.0 2
!! L56
assign (resid 56 and name n) (resid 56 and name ca)
(resid 56 and name cb) (resid 56 and name cg) 1.0 -60.0 30.0 2
!! Q60
assign (resid 60 and name n) (resid 60 and name ca)
(resid 60 and name cb) (resid 60 and name cg) 1.0 -60.0 30.0 2
!! W78
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 30.0 2
! Chi 2 angle restraints, as follows from Chi 1
!! L2
assign (resid 2 and name ca) (resid 2 and name cb)
(resid 2 and name cg) (resid 2 and name cd1) 1.0 180.0 30.0 2
!! L27
assign (resid 27 and name ca) (resid 27 and name cb)
(resid 27 and name cg) (resid 27 and name cd1) 1.0 60.0 30.0 2
!! L56
assign (resid 56 and name ca) (resid 56 and name cb)
(resid 56 and name cg) (resid 56 and name cd1) 1.0 180.0 30.0 2
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