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 |
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27382 |
2rlu   |
cing | 1-original | 4 | XPLOR/CNS | dihedral angle |
!this is changed to see if it will work
!Model dihedral angles for A-form helix
!for tighter restraints use 20 degree variability instead of 45
!for looser restraints use 45 degree variability instead of 20
!alpha
! assign (resid n-1 and name O3' ) (resid n and name P )
! (resid n and name O5') (resid n and name C5' ) 1.0 -62.0 30.0 2
!beta
!assign (resid n and name P ) (resid n and name O5' )
! (resid n and name C5') (resid n and name C4' ) 1.0 -180.0 30.0 2
!gamma
!assign (resid n and name O5' ) (resid n and name C5' )
! (resid n and name C4') (resid n and name C3' ) 1.0 47.0 30.0 2
!epsilon
!assign (resid n and name C4' ) (resid n and name C3' )
! (resid n and name O3') (resid n+1 and name P ) 1.0 -152.0 30.0 2
!zeta
!assign (resid n and name C3' ) (resid n and name O3' )
! (resid n+1 and name P) (resid n+1 and name O5' ) 1.0 -74.0 30.0 2
!
! Pucker is defined with ribose torsion angles nu1 and nu2.
! nu1 = O4'-C1'-C2'-C3'
! nu2 = C1'-C2'-C3'-C4'
! "N" C3' endo:
! nu1 = -20 +/- 10
! nu2 = +35 +/- 5
! "S" C2' endo:
! nu1 = +35 +/- 5
! nu2 = -35 +/- 5
! See Saenger page 20.
assign (resid 2 and name O4')
(resid 2 and name C1')
(resid 2 and name C2')
(resid 2 and name C3') 1.0 -20.0 10.0 2
assign (resid 2 and name C1')
(resid 2 and name C2')
(resid 2 and name C3')
(resid 2 and name C4') 1.0 35.0 5.0 2
assign (resid 3 and name O4')
(resid 3 and name C1')
(resid 3 and name C2')
(resid 3 and name C3') 1.0 -20.0 10.0 2
assign (resid 3 and name C1')
(resid 3 and name C2')
(resid 3 and name C3')
(resid 3 and name C4') 1.0 35.0 5.0 2
assign (resid 4 and name O4')
(resid 4 and name C1')
(resid 4 and name C2')
(resid 4 and name C3') 1.0 -20.0 10.0 2
assign (resid 4 and name C1')
(resid 4 and name C2')
(resid 4 and name C3')
(resid 4 and name C4') 1.0 35.0 5.0 2
assign (resid 5 and name O4')
(resid 5 and name C1')
(resid 5 and name C2')
(resid 5 and name C3') 1.0 -20.0 10.0 2
assign (resid 5 and name C1')
(resid 5 and name C2')
(resid 5 and name C3')
(resid 5 and name C4') 1.0 35.0 5.0 2
assign (resid 6 and name O4')
(resid 6 and name C1')
(resid 6 and name C2')
(resid 6 and name C3') 1.0 -20.0 10.0 2
assign (resid 6 and name C1')
(resid 6 and name C2')
(resid 6 and name C3')
(resid 6 and name C4') 1.0 35.0 5.0 2
assign (resid 7 and name O4')
(resid 7 and name C1')
(resid 7 and name C2')
(resid 7 and name C3') 1.0 -20.0 10.0 2
assign (resid 7 and name C1')
(resid 7 and name C2')
(resid 7 and name C3')
(resid 7 and name C4') 1.0 35.0 5.0 2
assign (resid 8 and name O4')
(resid 8 and name C1')
(resid 8 and name C2')
(resid 8 and name C3') 1.0 -20.0 10.0 2
assign (resid 8 and name C1')
(resid 8 and name C2')
(resid 8 and name C3')
(resid 8 and name C4') 1.0 35.0 5.0 2
!G9 C2' endo
assign (resid 9 and name O4')
(resid 9 and name C1')
(resid 9 and name C2')
(resid 9 and name C3') 1.0 35.0 10.0 2
assign (resid 9 and name C1')
(resid 9 and name C2')
(resid 9 and name C3')
(resid 9 and name C4') 1.0 -35.0 10.0 2
assign (resid 13 and name O4')
(resid 13 and name C1')
(resid 13 and name C2')
(resid 13 and name C3') 1.0 -20.0 10.0 2
assign (resid 13 and name C1')
(resid 13 and name C2')
(resid 13 and name C3')
(resid 13 and name C4') 1.0 35.0 5.0 2
assign (resid 14 and name O4')
(resid 14 and name C1')
(resid 14 and name C2')
(resid 14 and name C3') 1.0 -20.0 10.0 2
assign (resid 14 and name C1')
(resid 14 and name C2')
(resid 14 and name C3')
(resid 14 and name C4') 1.0 35.0 5.0 2
assign (resid 15 and name O4')
(resid 15 and name C1')
(resid 15 and name C2')
(resid 15 and name C3') 1.0 -20.0 10.0 2
assign (resid 15 and name C1')
(resid 15 and name C2')
(resid 15 and name C3')
(resid 15 and name C4') 1.0 35.0 5.0 2
assign (resid 16 and name O4')
(resid 16 and name C1')
(resid 16 and name C2')
(resid 16 and name C3') 1.0 -20.0 10.0 2
assign (resid 16 and name C1')
(resid 16 and name C2')
(resid 16 and name C3')
(resid 16 and name C4') 1.0 35.0 5.0 2
assign (resid 17 and name O4')
(resid 17 and name C1')
(resid 17 and name C2')
(resid 17 and name C3') 1.0 -20.0 10.0 2
assign (resid 17 and name C1')
(resid 17 and name C2')
(resid 17 and name C3')
(resid 17 and name C4') 1.0 35.0 5.0 2
assign (resid 18 and name O4')
(resid 18 and name C1')
(resid 18 and name C2')
(resid 18 and name C3') 1.0 -20.0 10.0 2
assign (resid 18 and name C1')
(resid 18 and name C2')
(resid 18 and name C3')
(resid 18 and name C4') 1.0 35.0 5.0 2
! Torsion angle restraints for the xhi torsion angle
!
! Xhi is defined as follows...
! Purines = O4'-C1'-N9-C4
! Pyrimidines = O4'-C1'-N1-C2
! Anti:
! Xhi = 180.0 +/- 90.0
! including high-anti and excluding high-syn:
! Xhi = -150.0 +/- 90.0
! Syn:
! Xhi = 0.0 +/- 90.0
! See Saenger page 22.
!
! There is one syn bases in the SECIS-MT.
! a large H1'-Haro nOes was observed, and small H3'-Haro
! (or H2'-Haro) were observed for G9 nucleotides.
!
assign (resid 9 and name O4') (resid 9 and name C1')
(resid 9 and name N9 )
(resid 9 and name C4 ) 1.0 60.0 30.0 2
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