NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type

8531 1me0 cing 1-original 3 XPLOR/CNS dihedral angle


!constraints on sugar v0, v1, v2, v3 and v4 torsion angles 
!Calculated from this formula: vj = vmax*cos(P+(j-2)*144), 
!where j=0,1,2,3,4 and P is the pseudorotational angle and vmax=37
!P are 150, 150, 150, 150, 20, 150, 150, 20, 150, 150, 150, 150 respectively

!v0
assign (resid 1 and name c4') (resid 1 and name o4')   
       (resid 1 and name c1') (resid 1 and name c2')   2.0 -27.5 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 -27.5 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 -27.5 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 -27.5 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 -1.3 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 -27.5 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 -27.5 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 -1.3 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 -27.5 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 -27.5 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 -27.5 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 -27.5 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 36.8 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 36.8 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 36.8 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 36.8 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 -20.7 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 36.8 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 36.8 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 -20.7 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 36.8 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 36.8 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 36.8 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 36.8 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 -32.0 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 -32.0 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 -32.0 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 -32.0 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 34.8 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 -32.0 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 -32.0 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 34.8 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 -32.0 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 -32.0 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 -32.0 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 -32.0 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 15.1 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 15.1 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 15.1 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 15.1 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 -35.6 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 15.1 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 15.1 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 -35.6 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 15.1 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 15.1 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 15.1 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 15.1 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 7.7 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 7.7 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 7.7 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 7.7 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 22.8 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 7.7 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 7.7 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 22.8 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 7.7 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 7.7 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 7.7 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 7.7 10.0 2

!------------------------------------------------------------------------
Please acknowledge these references in publications where the data from this site have been utilized.
Contact the webmaster for help, if required. Friday, May 10, 2024 7:52:56 PM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type
	8531	1me0	cing	1-original	3	XPLOR/CNS	dihedral angle