NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
4568 |
1fc8   |
cing | 1-original | 4 | XPLOR/CNS | dihedral angle |
assign (resid 2 and name p ) (resid 2 and name o5')
(resid 2 and name c5') (resid 2 and name c4') 1.0 180.0 40.0 2
assign (resid 3 and name p ) (resid 3 and name o5')
(resid 3 and name c5') (resid 3 and name c4') 1.0 180.0 40.0 2
assign (resid 4 and name p ) (resid 4 and name o5')
(resid 4 and name c5') (resid 4 and name c4') 1.0 180.0 40.0 2
assign (resid 5 and name p ) (resid 5 and name o5')
(resid 5 and name c5') (resid 5 and name c4') 1.0 180.0 40.0 2
assign (resid 6 and name p ) (resid 6 and name o5')
(resid 6 and name c5') (resid 6 and name c4') 1.0 180.0 60.0 2
assign (resid 7 and name p ) (resid 7 and name o5')
(resid 7 and name c5') (resid 7 and name c4') 1.0 180.0 60.0 2
assign (resid 8 and name p ) (resid 8 and name o5')
(resid 8 and name c5') (resid 8 and name c4') 1.0 180.0 60.0 2
!assign (resid 9 and name p ) (resid 9 and name o5')
! (resid 9 and name c5') (resid 9 and name c4') 1.0 60.0 60.0 2
assign (resid 10 and name p ) (resid 10 and name o5')
(resid 10 and name c5') (resid 10 and name c4') 1.0 180.0 40.0 2
assign (resid 11 and name p ) (resid 11 and name o5')
(resid 11 and name c5') (resid 11 and name c4') 1.0 180.0 40.0 2
assign (resid 12 and name p ) (resid 12 and name o5')
(resid 12 and name c5') (resid 12 and name c4') 1.0 180.0 40.0 2
!constraints on gamma
!assign (resid 1 and name o5') (resid 1 and name c5')
! (resid 1 and name c4') (resid 1 and name c3') 1.0 -60.0 310.0 2 !freely rotating
assign (resid 2 and name o5') (resid 2 and name c5')
(resid 2 and name c4') (resid 2 and name c3') 1.0 60.0 30.0 2
assign (resid 3 and name o5') (resid 3 and name c5')
(resid 3 and name c4') (resid 3 and name c3') 1.0 60.0 30.0 2
assign (resid 4 and name o5') (resid 4 and name c5')
(resid 4 and name c4') (resid 4 and name c3') 1.0 60.0 30.0 2
assign (resid 5 and name o5') (resid 5 and name c5')
(resid 5 and name c4') (resid 5 and name c3') 1.0 60.0 30.0 2
assign (resid 6 and name o5') (resid 6 and name c5')
(resid 6 and name c4') (resid 6 and name c3') 1.0 60.0 60.0 2
assign (resid 7 and name o5') (resid 7 and name c5')
(resid 7 and name c4') (resid 7 and name c3') 1.0 60.0 60.0 2
!assign (resid 8 and name o5') (resid 8 and name c5')
! (resid 8 and name c4') (resid 8 and name c3') 1.0 180.0 50.0 2
assign (resid 9 and name o5') (resid 9 and name c5')
(resid 9 and name c4') (resid 9 and name c3') 1.0 60.0 30.0 2
assign (resid 10 and name o5') (resid 10 and name c5')
(resid 10 and name c4') (resid 10 and name c3') 1.0 60.0 30.0 2
assign (resid 11 and name o5') (resid 11 and name c5')
(resid 11 and name c4') (resid 11 and name c3') 1.0 60.0 30.0 2
assign (resid 12 and name o5') (resid 12 and name c5')
(resid 12 and name c4') (resid 12 and name c3') 1.0 60.0 30.0 2
!constraints on epsilon
assign (resid 1 and name c4') (resid 1 and name c3')
(resid 1 and name o3') (resid 2 and name p ) 1.0 240.0 20.0 2
assign (resid 2 and name c4') (resid 2 and name c3')
(resid 2 and name o3') (resid 3 and name p ) 1.0 240.0 20.0 2
assign (resid 3 and name c4') (resid 3 and name c3')
(resid 3 and name o3') (resid 4 and name p ) 1.0 240.0 20.0 2
assign (resid 4 and name c4') (resid 4 and name c3')
(resid 4 and name o3') (resid 5 and name p ) 1.0 240.0 20.0 2
assign (resid 5 and name c4') (resid 5 and name c3')
(resid 5 and name o3') (resid 6 and name p ) 1.0 240.0 100.0 2
assign (resid 6 and name c4') (resid 6 and name c3')
(resid 6 and name o3') (resid 7 and name p ) 1.0 240.0 100.0 2
assign (resid 7 and name c4') (resid 7 and name c3')
(resid 7 and name o3') (resid 8 and name p ) 1.0 240.0 100.0 2
assign (resid 8 and name c4') (resid 8 and name c3')
(resid 8 and name o3') (resid 9 and name p ) 1.0 240.0 100.0 2
assign (resid 9 and name c4') (resid 9 and name c3')
(resid 9 and name o3') (resid 10 and name p ) 1.0 170.0 15.0 2
assign (resid 10 and name c4') (resid 10 and name c3')
(resid 10 and name o3') (resid 11 and name p ) 1.0 170.0 15.0 2
assign (resid 11 and name c4') (resid 11 and name c3')
(resid 11 and name o3') (resid 12 and name p ) 1.0 170.0 15.0 2
!constraints on sugar v0, v1, v2 and v4 dihedral angles (vmax=38.5)
!Calculated from this formula: vj = vmax*cos(P+(j-2)*144), where j=0,1,2,3,4 and P is the pseudorotational angle
!P are respectively 30, 18, 18, 40, 30, 135, 150, 150, 90, 90, 90, 105 for residue 1 to 12.
!v0
assign (resid 1 and name c4') (resid 1 and name o4')
(resid 1 and name c1') (resid 1 and name c2') 2.0 -8.0 10.0 2
assign (resid 2 and name c4') (resid 2 and name o4')
(resid 2 and name c1') (resid 2 and name c2') 2.0 0.0 10.0 2
assign (resid 3 and name c4') (resid 3 and name o4')
(resid 3 and name c1') (resid 3 and name c2') 2.0 0.0 10.0 2
assign (resid 4 and name c4') (resid 4 and name o4')
(resid 4 and name c1') (resid 4 and name c2') 2.0 -14.4 10.0 2
assign (resid 5 and name c4') (resid 5 and name o4')
(resid 5 and name c1') (resid 5 and name c2') 2.0 -8.0 10.0 2
assign (resid 6 and name c4') (resid 6 and name o4')
(resid 6 and name c1') (resid 6 and name c2') 2.0 -34.3 10.0 2
assign (resid 7 and name c4') (resid 7 and name o4')
(resid 7 and name c1') (resid 7 and name c2') 2.0 -28.6 10.0 2
assign (resid 8 and name c4') (resid 8 and name o4')
(resid 8 and name c1') (resid 8 and name c2') 2.0 -28.6 10.0 2
assign (resid 9 and name c4') (resid 9 and name o4')
(resid 9 and name c1') (resid 9 and name c2') 2.0 -36.6 10.0 2
assign (resid 10 and name c4') (resid 10 and name o4')
(resid 10 and name c1') (resid 10 and name c2') 2.0 -36.6 10.0 2
assign (resid 11 and name c4') (resid 11 and name o4')
(resid 11 and name c1') (resid 11 and name c2') 2.0 -36.6 10.0 2
assign (resid 12 and name c4') (resid 12 and name o4')
(resid 12 and name c1') (resid 12 and name c2') 2.0 -38.4 10.0 2
!v1
assign (resid 1 and name o4') (resid 1 and name c1')
(resid 1 and name c2') (resid 1 and name c3') 2.0 -15.6 10.0 2
assign (resid 2 and name o4') (resid 2 and name c1')
(resid 2 and name c2') (resid 2 and name c3') 2.0 -22.6 10.0 2
assign (resid 3 and name o4') (resid 3 and name c1')
(resid 3 and name c2') (resid 3 and name c3') 2.0 -22.6 10.0 2
assign (resid 4 and name o4') (resid 4 and name c1')
(resid 4 and name c2') (resid 4 and name c3') 2.0 -9.3 10.0 2
assign (resid 5 and name o4') (resid 5 and name c1')
(resid 5 and name c2') (resid 5 and name c3') 2.0 -15.6 10.0 2
assign (resid 6 and name o4') (resid 6 and name c1')
(resid 6 and name c2') (resid 6 and name c3') 2.0 38.0 10.0 2
assign (resid 7 and name o4') (resid 7 and name c1')
(resid 7 and name c2') (resid 7 and name c3') 2.0 38.4 10.0 2
assign (resid 8 and name o4') (resid 8 and name c1')
(resid 8 and name c2') (resid 8 and name c3') 2.0 38.4 10.0 2
assign (resid 9 and name o4') (resid 9 and name c1')
(resid 9 and name c2') (resid 9 and name c3') 2.0 22.6 10.0 2
assign (resid 10 and name o4') (resid 10 and name c1')
(resid 10 and name c2') (resid 10 and name c3') 2.0 22.6 10.0 2
assign (resid 11 and name o4') (resid 11 and name c1')
(resid 11 and name c2') (resid 11 and name c3') 2.0 22.6 10.0 2
assign (resid 12 and name o4') (resid 12 and name c1')
(resid 12 and name c2') (resid 12 and name c3') 2.0 29.9 10.0 2
!v2
assign (resid 1 and name c1') (resid 1 and name c2')
(resid 1 and name c3') (resid 1 and name c4') 2.0 33.3 10.0 2
assign (resid 2 and name c1') (resid 2 and name c2')
(resid 2 and name c3') (resid 2 and name c4') 2.0 36.6 10.0 2
assign (resid 3 and name c1') (resid 3 and name c2')
(resid 3 and name c3') (resid 3 and name c4') 2.0 36.6 10.0 2
assign (resid 4 and name c1') (resid 4 and name c2')
(resid 4 and name c3') (resid 4 and name c4') 2.0 29.5 10.0 2
assign (resid 5 and name c1') (resid 5 and name c2')
(resid 5 and name c3') (resid 5 and name c4') 2.0 33.3 10.0 2
assign (resid 6 and name c1') (resid 6 and name c2')
(resid 6 and name c3') (resid 6 and name c4') 2.0 -27.2 10.0 2
assign (resid 7 and name c1') (resid 7 and name c2')
(resid 7 and name c3') (resid 7 and name c4') 2.0 -33.3 10.0 2
assign (resid 8 and name c1') (resid 8 and name c2')
(resid 8 and name c3') (resid 8 and name c4') 2.0 -33.3 10.0 2
assign (resid 9 and name c1') (resid 9 and name c2')
(resid 9 and name c3') (resid 9 and name c4') 2.0 0.0 10.0 2
assign (resid 10 and name c1') (resid 10 and name c2')
(resid 10 and name c3') (resid 10 and name c4') 2.0 0.0 10.0 2
assign (resid 11 and name c1') (resid 11 and name c2')
(resid 11 and name c3') (resid 11 and name c4') 2.0 0.0 10.0 2
assign (resid 12 and name c1') (resid 12 and name c2')
(resid 12 and name c3') (resid 12 and name c4') 2.0 -10.0 10.0 2
!v3
assign (resid 1 and name c2') (resid 1 and name c3')
(resid 1 and name c4') (resid 1 and name o4') 2.0 -38.3 10.0 2
assign (resid 2 and name c2') (resid 2 and name c3')
(resid 2 and name c4') (resid 2 and name o4') 2.0 -36.6 10.0 2
assign (resid 3 and name c2') (resid 3 and name c3')
(resid 3 and name c4') (resid 3 and name o4') 2.0 -36.6 10.0 2
assign (resid 4 and name c2') (resid 4 and name c3')
(resid 4 and name c4') (resid 4 and name o4') 2.0 -38.4 10.0 2
assign (resid 5 and name c2') (resid 5 and name c3')
(resid 5 and name c4') (resid 5 and name o4') 2.0 -38.3 10.0 2
assign (resid 6 and name c2') (resid 6 and name c3')
(resid 6 and name c4') (resid 6 and name o4') 2.0 6.0 10.0 2
assign (resid 7 and name c2') (resid 7 and name c3')
(resid 7 and name c4') (resid 7 and name o4') 2.0 15.7 10.0 2
assign (resid 8 and name c2') (resid 8 and name c3')
(resid 8 and name c4') (resid 8 and name o4') 2.0 15.7 10.0 2
assign (resid 9 and name c2') (resid 9 and name c3')
(resid 9 and name c4') (resid 9 and name o4') 2.0 -22.6 10.0 2
assign (resid 10 and name c2') (resid 10 and name c3')
(resid 10 and name c4') (resid 10 and name o4') 2.0 -22.6 10.0 2
assign (resid 11 and name c2') (resid 11 and name c3')
(resid 11 and name c4') (resid 11 and name o4') 2.0 -22.6 10.0 2
assign (resid 12 and name c2') (resid 12 and name c3')
(resid 12 and name c4') (resid 12 and name o4') 2.0 -13.8 10.0 2
!v4
assign (resid 1 and name c3') (resid 1 and name c4')
(resid 1 and name o4') (resid 1 and name c1') 2.0 28.6 10.0 2
assign (resid 2 and name c3') (resid 2 and name c4')
(resid 2 and name o4') (resid 2 and name c1') 2.0 22.6 10.0 2
assign (resid 3 and name c3') (resid 3 and name c4')
(resid 3 and name o4') (resid 3 and name c1') 2.0 22.6 10.0 2
assign (resid 4 and name c3') (resid 4 and name c4')
(resid 4 and name o4') (resid 4 and name c1') 2.0 32.6 10.0 2
assign (resid 5 and name c3') (resid 5 and name c4')
(resid 5 and name o4') (resid 5 and name c1') 2.0 28.6 10.0 2
assign (resid 6 and name c3') (resid 6 and name c4')
(resid 6 and name o4') (resid 6 and name c1') 2.0 17.5 10.0 2
assign (resid 7 and name c3') (resid 7 and name c4')
(resid 7 and name o4') (resid 7 and name c1') 2.0 8.0 10.0 2
assign (resid 8 and name c3') (resid 8 and name c4')
(resid 8 and name o4') (resid 8 and name c1') 2.0 8.0 10.0 2
assign (resid 9 and name c3') (resid 9 and name c4')
(resid 9 and name o4') (resid 9 and name c1') 2.0 36.6 10.0 2
assign (resid 10 and name c3') (resid 10 and name c4')
(resid 10 and name o4') (resid 10 and name c1') 2.0 36.6 10.0 2
assign (resid 11 and name c3') (resid 11 and name c4')
(resid 11 and name o4') (resid 11 and name c1') 2.0 36.6 10.0 2
assign (resid 12 and name c3') (resid 12 and name c4')
(resid 12 and name o4') (resid 12 and name c1') 2.0 32.2 10.0 2
!constraints on the glycosidic angle X
{*
assign (resid 1 and name o4') (resid 1 and name c1')
(resid 1 and name n9) (resid 1 and name c4) 1.0 -160.0 30.0 2
assign (resid 2 and name o4') (resid 2 and name c1')
(resid 2 and name n9) (resid 2 and name c4) 1.0 -160.0 30.0 2
assign (resid 3 and name o4') (resid 3 and name c1')
(resid 3 and name n9) (resid 3 and name c4) 1.0 -160.0 30.0 2
assign (resid 4 and name o4') (resid 4 and name c1')
(resid 4 and name n1) (resid 4 and name c2) 1.0 -160.0 30.0 2
assign (resid 5 and name o4') (resid 5 and name c1')
(resid 5 and name n1) (resid 5 and name c2) 0.2 -120.0 60.0 2
assign (resid 6 and name o4') (resid 6 and name c1')
(resid 6 and name n1) (resid 6 and name c2) 0.2 -100.0 60.0 2
assign (resid 7 and name o4') (resid 7 and name c1')
(resid 7 and name n1) (resid 7 and name c2) 0.2 -120.0 60.0 2
assign (resid 8 and name o4') (resid 8 and name c1')
(resid 8 and name n9) (resid 8 and name c4) 0.2 -100.0 60.0 2
assign (resid 9 and name o4') (resid 9 and name c1')
(resid 9 and name n9) (resid 9 and name c4) 1.0 -130.0 30.0 2
assign (resid 10 and name o4') (resid 10 and name c1')
(resid 10 and name n1) (resid 10 and name c2) 1.0 -130.0 30.0 2
assign (resid 11 and name o4') (resid 11 and name c1')
(resid 11 and name n1) (resid 11 and name c2) 1.0 -130.0 30.0 2
assign (resid 12 and name o4') (resid 12 and name c1')
(resid 12 and name n1) (resid 12 and name c2) 1.0 -130.0 30.0 2
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