BMRB

NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage position program type
511898 2yhh RC 17625 cing 1-original 5 XPLOR/CNS dihedral angle 

!!Dihedrals for interfacial side chains, MVN-mannobiose

!! n44
assign (resid 44 and name N ) (resid 44 and name CA)
       (resid 44 and name CB) (resid 44 and name CG) 1.0 -60.0 35.0 2 !! 
!! i45
assign (resid 45 and name N )  (resid 45 and name CA)
       (resid 45 and name CB) (resid 45 and name CG1) 1.0 180.0 25.0 2 !! 
assign (resid 45 and name CA) (resid 45 and name CB)
       (resid 45 and name CG1) (resid 45 and name CD1) 1.0 60.0 25.0 2 !!

!! d46
assign (resid 46 and name N) (resid 46 and name CA)
       (resid 46 and name CB) (resid 46 and name CG) 1.0 -60.0 25.0 2 !! 

!! g47 

!! e48** 
assign (resid 48 and name N) (resid 48 and name CA)
       (resid 48 and name CB) (resid 48 and name CG) 1.0 -60.0 20.0 2
!assign (resid 48 and name CA) (resid 48 and name CB)
!       (resid 48 and name CG) (resid 48 and name CD) 1.0 -60.0 20.0 2

!! d53**
assign (resid 53 and name N) (resid 53 and name CA)
       (resid 53 and name CB) (resid 53 and name CG) 1.0 -60.0 20.0 2

!! q54**
assign (resid 54 and name N ) (resid 54 and name CA)
       (resid 54 and name CB) (resid 54 and name CG)  1.0  60.0 20.0 2
!assign (resid 54 and name CA ) (resid 54 and name CB)
!       (resid 54 and name CG) (resid 54 and name CD)  1.0  180.0 20.0 2

!! n55
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 20.0 2
!assign (resid 55 and name CA) (resid 55 and name CB)
!       (resid 55 and name CG) (resid 55 and name OD1) 1.0 -40.0 20.0 2

!! f56
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 20.0 2
assign (resid 56 and name CA) (resid 56 and name CB)
       (resid 56 and name CG) (resid 56 and name CD1) 1.0 90.0 40.0 2


!! q57
assign (resid 57 and name N ) (resid 57 and name CA)
       (resid 57 and name CB) (resid 57 and name CG)  1.0 60.0 20.0 2
!assign (resid 57 and name CA ) (resid 57 and name CB)
!       (resid 57 and name CG) (resid 57 and name CD)  1.0 -60.0 40.0 2
!assign (resid 57 and name CB) (resid 57 and name CG)
!       (resid 57 and name CD) (resid 57 and name OE1) 1.0 -20.0 40.0 2

!! e58
assign (resid 58 and name N ) (resid 58 and name CA)
       (resid 58 and name CB) (resid 58 and name CG)  1.0 -60.0 20.0 2
!assign (resid 58 and name CA) (resid 58 and name CB)
!       (resid 58 and name CG) (resid 58 and name CD)  1.0 180.0 20.0 2

!! t59
assign (resid 59 and name N) (resid 59 and name CA)
       (resid 59 and name CB) (resid 59 and name OG1) 1.0 60.0 20.0 2

!! q81
assign (resid 81 and name N ) (resid 81 and name CA)
       (resid 81 and name CB) (resid 81 and name CG)  1.0 180.0 20.0 2
assign (resid 81 and name CA) (resid 81 and name CB)
       (resid 81 and name CG) (resid 81 and name CD) 1.0 180.0 20.0 2  

!! t82
assign (resid 82 and name N) (resid 82 and name CA)
       (resid 82 and name CB) (resid 82 and name OG1) 1.0 60.0 20.0 2

!! m83**
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 20.0 2
!assign (resid 83 and name CA) (resid 83 and name CB)
!       (resid 83 and name CG) (resid 83 and name SD) 1.0 180.0 20.0 2
!assign (resid 83 and name CB) (resid 83 and name CG)
!       (resid 83 and name SD) (resid 83 and name CE) 1.0  60.0 20.0 2

!! d84**
assign (resid 84 and name N) (resid 84 and name CA)
       (resid 84 and name CB) (resid 84 and name CG) 1.0 -60.0 20.0 2

!! g85

!! e86
assign (resid 86 and name N) (resid 86 and name CA)
       (resid 86 and name CB) (resid 86 and name CG) 1.0 -60.0 20.0 2 
!assign (resid 86 and name CA) (resid 86 and name CB)
!       (resid 86 and name CG) (resid 86 and name CD) 1.0 180.0 20.0 2


!Dihedrals from topology file, checked by hand

 assign (resid 201 and name O1 ) (resid 201  and name C1 )
        (resid 201 and name C2 ) (resid 201  and name C3 )   1.0  -60.0 20.0 2

 assign (resid 201 and name O1 ) (resid 201  and name C1 )
        (resid 201 and name C2 ) (resid 201  and name O2 )   1.0   180.0 20.0 2

 assign (resid 201 and name C1 ) (resid 201  and name C2 )
        (resid 201 and name C3 ) (resid 201  and name C4 )   1.0  -60.0 20.0 2

 assign (resid 201 and name C1 ) (resid 201  and name C2 )
        (resid 201 and name C3 ) (resid 201  and name O3 )   1.0   180.0 20.0 2

 assign (resid 201 and name O2 ) (resid 201  and name C2 )
        (resid 201 and name C3 ) (resid 201  and name C4 )   1.0   60.0 20.0 2

 assign (resid 201 and name O2 ) (resid 201  and name C2 )
        (resid 201 and name C3 ) (resid 201  and name O3 )   1.0  -60.0 20.0 2

 assign (resid 201 and name C2 ) (resid 201  and name C3 )
        (resid 201 and name C4 ) (resid 201  and name C5 )   1.0   60.0 20.0 2

 assign (resid 201 and name C2 ) (resid 201  and name C3 )
        (resid 201 and name C4 ) (resid 201  and name O4 )   1.0  180.0 20.0 2

 assign (resid 201 and name O3 ) (resid 201  and name C3 )
        (resid 201 and name C4 ) (resid 201  and name C5 )   1.0   180.0 20.0 2

 assign (resid 201 and name O3 ) (resid 201  and name C3 )
        (resid 201 and name C4 ) (resid 201  and name O4)   1.0  -60.0 20.0 2

 assign (resid 201 and name C3 ) (resid 201  and name C4 )
        (resid 201 and name C5 ) (resid 201  and name C6 )   1.0  180.0 20.0 2

 assign (resid 201 and name C3 ) (resid 201  and name C4 )
        (resid 201 and name C5 ) (resid 201  and name O5 )   1.0  -60.0 20.0 2

 assign (resid 201 and name O4 ) (resid 201  and name C4 )
        (resid 201 and name C5 ) (resid 201  and name C6 )   1.0  60.0 20.0 2

 assign (resid 201 and name O4 ) (resid 201  and name C4 )
        (resid 201 and name C5 ) (resid 201  and name O5 )   1.0  180.0 20.0 2

 assign (resid 201 and name C4 ) (resid 201  and name C5 )
        (resid 201 and name C6 ) (resid 201  and name O6 )   1.0  -60.0 20.0 2

 assign (resid 201 and name O5) (resid 201  and name C5 )
        (resid 201 and name C6 ) (resid 201  and name O6 )   1.0  180.0 20.0 2

 assign (resid 201 and name C4 ) (resid 201  and name C5 )
        (resid 201 and name O5 ) (resid 201  and name C1 )   1.0  60.0 20.0 2

 assign (resid 201 and name C6 ) (resid 201  and name C5 )
        (resid 201 and name O5 ) (resid 201  and name C1 )   1.0  180.0 20.0 2

 assign (resid 201 and name O2 ) (resid 202  and name C1 )
        (resid 202 and name C2 ) (resid 202  and name C3 )   1.0  -60.0 20.0 2

 assign (resid 201 and name O2 ) (resid 202  and name C1 )
        (resid 202 and name C2 ) (resid 202  and name O2 )   1.0  180.0 20.0 2

 assign (resid 202 and name O5 ) (resid 202  and name C1 )
        (resid 202 and name C2 ) (resid 202  and name C3 )   1.0  60.0 20.0 2

 assign (resid 202 and name O5 ) (resid 202  and name C1 )
        (resid 202 and name C2 ) (resid 202  and name O2 )   1.0  -60.0 20.0 2

 assign (resid 201 and name O2 ) (resid 202  and name C1 )
        (resid 202 and name O5 ) (resid 202  and name C5 )   1.0  60.0 40.0 2

 assign (resid 202 and name C2 ) (resid 202  and name C1 )
        (resid 202 and name O5 ) (resid 202  and name C5 )   1.0  -60.0 20.0 2

 assign (resid 202 and name C1 ) (resid 202  and name C2 )
        (resid 202 and name C3 ) (resid 202  and name C4 )   1.0  -60.0 20.0 2

 assign (resid 202 and name C1 ) (resid 202  and name C2 )
        (resid 202 and name C3 ) (resid 202  and name O3 )   1.0  180.0 20.0 2

 assign (resid 202 and name O2 ) (resid 202  and name C2 )
        (resid 202 and name C3 ) (resid 202  and name C4 )   1.0  60.0 20.0 2

 assign (resid 202 and name O2 ) (resid 202  and name C2 )
        (resid 202 and name C3 ) (resid 202  and name O3 )   1.0 -60.0 20.0 2

 assign (resid 202 and name C2 ) (resid 202  and name C3 )
        (resid 202 and name C4 ) (resid 202  and name C5 )   1.0  60.0 20.0 2

 assign (resid 202 and name C2 ) (resid 202  and name C3 )
        (resid 202 and name C4 ) (resid 202  and name O4 )   1.0  180.0 20.0 2

 assign (resid 202 and name O3 ) (resid 202  and name C3 )
        (resid 202 and name C4 ) (resid 202  and name C5 )   1.0  180.0 20.0 2

 assign (resid 202 and name O3 ) (resid 202  and name C3 )
        (resid 202 and name C4 ) (resid 202  and name O4 )   1.0  -60.0 20.0 2

 assign (resid 202 and name C3 ) (resid 202  and name C4 )
        (resid 202 and name C5 ) (resid 202  and name C6 )   1.0  180.0 20.0 2

 assign (resid 202 and name C3 ) (resid 202  and name C4 )
        (resid 202 and name C5 ) (resid 202  and name O5 )   1.0  -60.0 20.0 2

 assign (resid 202 and name O4 ) (resid 202  and name C4 )
        (resid 202 and name C5 ) (resid 202  and name C6 )   1.0  60.0 20.0 2

 assign (resid 202 and name O4 ) (resid 202  and name C4 )
        (resid 202 and name C5 ) (resid 202  and name O5 )   1.0  180.0 20.0 2

 assign (resid 202 and name C4 ) (resid 202  and name C5 )
        (resid 202 and name C6 ) (resid 202  and name O6 )   1.0  -60.0 20.0 2

 assign (resid 202 and name O5 ) (resid 202  and name C5 )
        (resid 202 and name C6 ) (resid 202  and name O6 )   1.0  180.0 20.0 2

 assign (resid 202 and name C4 ) (resid 202  and name C5 )
        (resid 202 and name O5 ) (resid 202  and name C1 )   1.0  60.0 20.0 2

 assign (resid 202 and name C6 ) (resid 202  and name C5 )
        (resid 202 and name O5 ) (resid 202  and name C1 )   1.0  180.0 20.0 2


!1-24-01 Dihedrals of Man2 based on NOEs

  !!    Z201
 assign (resid 201 and name C1 ) (resid 201  and name C2 )
        (resid 201 and name O2 ) (resid 202  and name C1)   1.0  -90.0 30.0 2

 assign (resid 201 and name C2 ) (resid 201  and name O2 )
        (resid 202 and name C1 ) (resid 201  and name O5)   1.0  90.0 30.0 2

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