NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
5143 |
1ghj   |
cing | 1-original | 4 | XPLOR/CNS | dihedral angle |
!! Phi constraints AND Chi constraints
!! Phi restraints: minimum deviation = 30 degrees
!! 3J values from HMQC-J experiment, after fitting and/or spectral simulations
!! for 3J values > 9 Hz, phi = -120 +- 30
!! for 3J values > 8 Hz, phi = -120 +- 40
!! for 3J values < 6 Hz, phi = -55 +- 30
!! ILE2
assign (resid 1 and name c ) (resid 2 and name n )
(resid 2 and name ca) (resid 2 and name c ) 1.0 -120.0 30.0 2
!! ILE4
assign (resid 3 and name c ) (resid 4 and name n)
(resid 4 and name ca) (resid 4 and name c ) 1.0 -120.0 30.0 2
!! LYS5
assign (resid 4 and name c ) (resid 5 and name n )
(resid 5 and name ca) (resid 5 and name c ) 1.0 -120.0 30.0 2
!! ALA6
assign (resid 5 and name c ) (resid 6 and name n)
(resid 6 and name ca) (resid 6 and name c ) 1.0 -55.0 30.0 2
!! GLU11
assign (resid 10 and name c ) (resid 11 and name n )
(resid 11 and name ca) (resid 11 and name c ) 1.0 -55.0 30.0 2
!! ILE13
assign (resid 12 and name c ) (resid 13 and name n)
(resid 13 and name ca) (resid 13 and name c ) 1.0 -120.0 30.0 2
!! THR17
assign (resid 16 and name c ) (resid 17 and name n )
(resid 17 and name ca) (resid 17 and name c ) 1.0 -120.0 30.0 2
!! VAL18
assign (resid 17 and name c ) (resid 18 and name n)
(resid 18 and name ca) (resid 18 and name c ) 1.0 -55.0 30.0 2
!! ALA19
assign (resid 18 and name c ) (resid 19 and name n )
(resid 19 and name ca) (resid 19 and name c ) 1.0 -120.0 40.0 2
!! THR20
assign (resid 19 and name c ) (resid 20 and name n )
(resid 20 and name ca) (resid 20 and name c ) 1.0 -120.0 40.0 2
!! TRP21
assign (resid 20 and name c ) (resid 21 and name n)
(resid 21 and name ca) (resid 21 and name c ) 1.0 -120.0 30.0 2
!! LYS23
assign (resid 22 and name c ) (resid 23 and name n )
(resid 23 and name ca) (resid 23 and name c ) 1.0 -120.0 40.0 2
!! LYS24
assign (resid 23 and name c ) (resid 24 and name n )
(resid 24 and name ca) (resid 24 and name c ) 1.0 -120.0 40.0 2
!! VAL29
assign (resid 28 and name c ) (resid 29 and name n)
(resid 29 and name ca) (resid 29 and name c ) 1.0 -120.0 30.0 2
!! LYS30
assign (resid 29 and name c ) (resid 30 and name n )
(resid 30 and name ca) (resid 30 and name c ) 1.0 -120.0 40.0 2
!! ARG31
assign (resid 30 and name c ) (resid 31 and name n )
(resid 31 and name ca) (resid 31 and name c ) 1.0 -55.0 30.0 2
!! LEU34
assign (resid 33 and name c ) (resid 34 and name n)
(resid 34 and name ca) (resid 34 and name c ) 1.0 -55.0 30.0 2
!! ILE35
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 30.0 2
!! ASP37
assign (resid 36 and name c ) (resid 37 and name n)
(resid 37 and name ca) (resid 37 and name c ) 1.0 -120.0 30.0 2
!! ILE38
assign (resid 37 and name c ) (resid 38 and name n )
(resid 38 and name ca) (resid 38 and name c ) 1.0 -120.0 30.0 2
!! GLU39
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 40.0 2
!! THR40
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 40.0 2
!! ASP41
assign (resid 40 and name c ) (resid 41 and name n)
(resid 41 and name ca) (resid 41 and name c ) 1.0 -55.0 30.0 2
!! LYS42
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 40.0 2
!! VAL43
assign (resid 42 and name c ) (resid 43 and name n)
(resid 43 and name ca) (resid 43 and name c ) 1.0 -120.0 40.0 2
!! VAL44
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 30.0 2
!! MET45
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 40.0 2
!! VAL47
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 30.0 2
!! LEU48
assign (resid 47 and name c ) (resid 48 and name n)
(resid 48 and name ca) (resid 48 and name c ) 1.0 -120.0 30.0 2
!! ALA49
assign (resid 48 and name c ) (resid 49 and name n )
(resid 49 and name ca) (resid 49 and name c ) 1.0 -55.0 30.0 2
!! VAL54
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 30.0 2
!! ILE55
assign (resid 54 and name c ) (resid 55 and name n )
(resid 55 and name ca) (resid 55 and name c ) 1.0 -55.0 30.0 2
!! ILE58
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 30.0 2
!! VAL59
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 30.0 2
!! LYS60
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 30.0 2
!! ASN61
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 40.0 2
!! GLU62
assign (resid 61 and name c ) (resid 62 and name n)
(resid 62 and name ca) (resid 62 and name c ) 1.0 -55.0 30.0 2
!! VAL66
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 30.0 2
!! LEU67
assign (resid 66 and name c ) (resid 67 and name n)
(resid 67 and name ca) (resid 67 and name c ) 1.0 -120.0 30.0 2
!! SER68
assign (resid 67 and name c ) (resid 68 and name n )
(resid 68 and name ca) (resid 68 and name c ) 1.0 -55.0 30.0 2
!! GLU70
assign (resid 69 and name c ) (resid 70 and name n)
(resid 70 and name ca) (resid 70 and name c ) 1.0 -55.0 30.0 2
!! LEU71
assign (resid 70 and name c ) (resid 71 and name n )
(resid 71 and name ca) (resid 71 and name c ) 1.0 -55.0 30.0 2
!! LEU72
assign (resid 71 and name c ) (resid 72 and name n )
(resid 72 and name ca) (resid 72 and name c ) 1.0 -120.0 40.0 2
!! LYS74
assign (resid 73 and name c ) (resid 74 and name n)
(resid 74 and name ca) (resid 74 and name c ) 1.0 -120.0 30.0 2
!! LEU75
assign (resid 74 and name c ) (resid 75 and name n )
(resid 75 and name ca) (resid 75 and name c ) 1.0 -120.0 30.0 2
!! THR76
assign (resid 75 and name c ) (resid 76 and name n)
(resid 76 and name ca) (resid 76 and name c ) 1.0 -120.0 40.0 2
!! GLU77
assign (resid 76 and name c ) (resid 77 and name n )
(resid 77 and name ca) (resid 77 and name c ) 1.0 -55.0 30.0 2
!! Chi constraints: minimum deviation = 30 degrees
!! beta-methylene protons
!! D3, g2t3
assign (resid 3 and name n ) (resid 3 and name ca )
(resid 3 and name cb) (resid 3 and name cg ) 1.0 180.0 30.0 2
!! W21, t2g3
assign (resid 21 and name n ) (resid 21 and name ca)
(resid 21 and name cb) (resid 21 and name cg ) 1.0 -60.0 30.0 2
!! H22, t2g3
assign (resid 22 and name n ) (resid 22 and name ca )
(resid 22 and name cb) (resid 22 and name cg ) 1.0 -60.0 30.0 2
!! D32, g2t3
assign (resid 32 and name n ) (resid 32 and name ca )
(resid 32 and name cb) (resid 32 and name cg ) 1.0 180.0 30.0 2
!! D37, t2g3
assign (resid 37 and name n ) (resid 37 and name ca)
(resid 37 and name cb) (resid 37 and name cg ) 1.0 -60.0 30.0 2
!! K42, t2g3
assign (resid 42 and name n ) (resid 42 and name ca )
(resid 42 and name cb) (resid 42 and name cg ) 1.0 -60.0 30.0 2
!! M45, t2g3
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
!! D52, g2t3
assign (resid 52 and name n ) (resid 52 and name ca)
(resid 52 and name cb) (resid 52 and name cg ) 1.0 180.0 30.0 2
!! N61, t2g3
assign (resid 61 and name n ) (resid 61 and name ca )
(resid 61 and name cb) (resid 61 and name cg ) 1.0 -60.0 30.0 2
!! D64, g2t3
assign (resid 64 and name n ) (resid 64 and name ca )
(resid 64 and name cb) (resid 64 and name cg ) 1.0 180.0 30.0 2
!! E70, g2t3
assign (resid 70 and name n ) (resid 70 and name ca)
(resid 70 and name cb) (resid 70 and name cg ) 1.0 180.0 30.0 2
!! L72, t2g3
assign (resid 72 and name n ) (resid 72 and name ca )
(resid 72 and name cb) (resid 72 and name cg ) 1.0 -60.0 30.0 2
!! E77, t2g3
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 30.0 2
!! Valines
!! V18, g+
assign (resid 18 and name n ) (resid 18 and name ca)
(resid 18 and name cb) (resid 18 and name cg1) 1.0 180.0 30.0 2
!! V36, t
assign (resid 36 and name n ) (resid 36 and name ca )
(resid 36 and name cb) (resid 36 and name cg1) 1.0 60.0 30.0 2
!! V43, g+
assign (resid 43 and name n ) (resid 43 and name ca)
(resid 43 and name cb) (resid 43 and name cg1) 1.0 180.0 30.0 2
!! V54, g+
assign (resid 54 and name n ) (resid 54 and name ca)
(resid 54 and name cb) (resid 54 and name cg1) 1.0 180.0 30.0 2
!! V59, g+
assign (resid 59 and name n ) (resid 59 and name ca)
(resid 59 and name cb) (resid 59 and name cg1) 1.0 180.0 30.0 2
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