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 |
|
|
3973 |
1eht   |
cing | 1-original | 1 | XPLOR/CNS | dihedral angle |
! Torsion angle restraints for sugar pucker in the
! GZ33 - Theophylline RNA complex
! GRZ 09/17/96
!
! 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.
!
! C2' endo nucleotides:
!
! Ade 7
assign (resid 7 and name O4')
(resid 7 and name C1')
(resid 7 and name C2')
(resid 7 and name C3') 10.0 35.0 5.0 2
assign (resid 7 and name C1')
(resid 7 and name C2')
(resid 7 and name C3')
(resid 7 and name C4') 10.0 -35.0 5.0 2
!
! Cyt 22
assign (resid 22 and name O4')
(resid 22 and name C1')
(resid 22 and name C2')
(resid 22 and name C3') 10.0 35.0 5.0 2
assign (resid 22 and name C1')
(resid 22 and name C2')
(resid 22 and name C3')
(resid 22 and name C4') 10.0 -35.0 5.0 2
!
! Uri 23
assign (resid 23 and name O4')
(resid 23 and name C1')
(resid 23 and name C2')
(resid 23 and name C3') 10.0 35.0 5.0 2
assign (resid 23 and name C1')
(resid 23 and name C2')
(resid 23 and name C3')
(resid 23 and name C4') 10.0 -35.0 5.0 2
!
! Uri 24
assign (resid 24 and name O4')
(resid 24 and name C1')
(resid 24 and name C2')
(resid 24 and name C3') 10.0 35.0 5.0 2
assign (resid 24 and name C1')
(resid 24 and name C2')
(resid 24 and name C3')
(resid 24 and name C4') 10.0 -35.0 5.0 2
!
! Gua 26
assign (resid 26 and name O4')
(resid 26 and name C1')
(resid 26 and name C2')
(resid 26 and name C3') 10.0 35.0 5.0 2
assign (resid 26 and name C1')
(resid 26 and name C2')
(resid 26 and name C3')
(resid 26 and name C4') 10.0 -35.0 5.0 2
!
!
! C3' endo nucleotides: ( everybody else )
!
! Gua 1
assign (resid 1 and name O4')
(resid 1 and name C1')
(resid 1 and name C2')
(resid 1 and name C3') 10.0 -20.0 10.0 2
assign (resid 1 and name C1')
(resid 1 and name C2')
(resid 1 and name C3')
(resid 1 and name C4') 10.0 35.0 5.0 2
!
! Gua 2
assign (resid 2 and name O4')
(resid 2 and name C1')
(resid 2 and name C2')
(resid 2 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Cyt 3
assign (resid 3 and name O4')
(resid 3 and name C1')
(resid 3 and name C2')
(resid 3 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Gua 4
assign (resid 4 and name O4')
(resid 4 and name C1')
(resid 4 and name C2')
(resid 4 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Ade 5
assign (resid 5 and name O4')
(resid 5 and name C1')
(resid 5 and name C2')
(resid 5 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Uri 6
assign (resid 6 and name O4')
(resid 6 and name C1')
(resid 6 and name C2')
(resid 6 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Ade 7 is 2' endo
!
! Cyt 8
assign (resid 8 and name O4')
(resid 8 and name C1')
(resid 8 and name C2')
(resid 8 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Cyt 9
assign (resid 9 and name O4')
(resid 9 and name C1')
(resid 9 and name C2')
(resid 9 and name C3') 10.0 -20.0 10.0 2
assign (resid 9 and name C1')
(resid 9 and name C2')
(resid 9 and name C3')
(resid 9 and name C4') 10.0 35.0 5.0 2
!
! Ade 10
assign (resid 10 and name O4')
(resid 10 and name C1')
(resid 10 and name C2')
(resid 10 and name C3') 10.0 -20.0 10.0 2
assign (resid 10 and name C1')
(resid 10 and name C2')
(resid 10 and name C3')
(resid 10 and name C4') 10.0 35.0 5.0 2
!
! Gua 11
assign (resid 11 and name O4')
(resid 11 and name C1')
(resid 11 and name C2')
(resid 11 and name C3') 10.0 -20.0 10.0 2
assign (resid 11 and name C1')
(resid 11 and name C2')
(resid 11 and name C3')
(resid 11 and name C4') 10.0 35.0 5.0 2
!
! Cyt 12
assign (resid 12 and name O4')
(resid 12 and name C1')
(resid 12 and name C2')
(resid 12 and name C3') 10.0 -20.0 10.0 2
assign (resid 12 and name C1')
(resid 12 and name C2')
(resid 12 and name C3')
(resid 12 and name C4') 10.0 35.0 5.0 2
!
! Cyt 13
assign (resid 13 and name O4')
(resid 13 and name C1')
(resid 13 and name C2')
(resid 13 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Gua 14
assign (resid 14 and name O4')
(resid 14 and name C1')
(resid 14 and name C2')
(resid 14 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Ade 15
assign (resid 15 and name O4')
(resid 15 and name C1')
(resid 15 and name C2')
(resid 15 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Ade 16
assign (resid 16 and name O4')
(resid 16 and name C1')
(resid 16 and name C2')
(resid 16 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Ade 17
assign (resid 17 and name O4')
(resid 17 and name C1')
(resid 17 and name C2')
(resid 17 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Gua 18
assign (resid 18 and name O4')
(resid 18 and name C1')
(resid 18 and name C2')
(resid 18 and name C3') 10.0 -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') 10.0 35.0 5.0 2
!
! Gua 19
assign (resid 19 and name O4')
(resid 19 and name C1')
(resid 19 and name C2')
(resid 19 and name C3') 10.0 -20.0 10.0 2
assign (resid 19 and name C1')
(resid 19 and name C2')
(resid 19 and name C3')
(resid 19 and name C4') 10.0 35.0 5.0 2
!
! Cyt 20
assign (resid 20 and name O4')
(resid 20 and name C1')
(resid 20 and name C2')
(resid 20 and name C3') 10.0 -20.0 10.0 2
assign (resid 20 and name C1')
(resid 20 and name C2')
(resid 20 and name C3')
(resid 20 and name C4') 10.0 35.0 5.0 2
!
! Cyt 21
assign (resid 21 and name O4')
(resid 21 and name C1')
(resid 21 and name C2')
(resid 21 and name C3') 10.0 -20.0 10.0 2
assign (resid 21 and name C1')
(resid 21 and name C2')
(resid 21 and name C3')
(resid 21 and name C4') 10.0 35.0 5.0 2
!
! Cyt 22 is c2' endo
! Uri 23 is c2' endo
! Uri 24 is c2' endo
!
! Gua 25
assign (resid 25 and name O4')
(resid 25 and name C1')
(resid 25 and name C2')
(resid 25 and name C3') 10.0 -20.0 10.0 2
assign (resid 25 and name C1')
(resid 25 and name C2')
(resid 25 and name C3')
(resid 25 and name C4') 10.0 35.0 5.0 2
!
! Gua 26 is c2' endo
! Cyt 27 is c2' endo
! but is probably averaged. Left unrestrained
!
! Ade 28
assign (resid 28 and name O4')
(resid 28 and name C1')
(resid 28 and name C2')
(resid 28 and name C3') 10.0 -20.0 10.0 2
assign (resid 28 and name C1')
(resid 28 and name C2')
(resid 28 and name C3')
(resid 28 and name C4') 10.0 35.0 5.0 2
!
! Gua 29
assign (resid 29 and name O4')
(resid 29 and name C1')
(resid 29 and name C2')
(resid 29 and name C3') 10.0 -20.0 10.0 2
assign (resid 29 and name C1')
(resid 29 and name C2')
(resid 29 and name C3')
(resid 29 and name C4') 10.0 35.0 5.0 2
!
! Cyt 30
assign (resid 30 and name O4')
(resid 30 and name C1')
(resid 30 and name C2')
(resid 30 and name C3') 10.0 -20.0 10.0 2
assign (resid 30 and name C1')
(resid 30 and name C2')
(resid 30 and name C3')
(resid 30 and name C4') 10.0 35.0 5.0 2
!
! Gua 31
assign (resid 31 and name O4')
(resid 31 and name C1')
(resid 31 and name C2')
(resid 31 and name C3') 10.0 -20.0 10.0 2
assign (resid 31 and name C1')
(resid 31 and name C2')
(resid 31 and name C3')
(resid 31 and name C4') 10.0 35.0 5.0 2
!
! Uri 32
assign (resid 32 and name O4')
(resid 32 and name C1')
(resid 32 and name C2')
(resid 32 and name C3') 10.0 -20.0 10.0 2
assign (resid 32 and name C1')
(resid 32 and name C2')
(resid 32 and name C3')
(resid 32 and name C4') 10.0 35.0 5.0 2
!
! Cyt 33
assign (resid 33 and name O4')
(resid 33 and name C1')
(resid 33 and name C2')
(resid 33 and name C3') 10.0 -20.0 10.0 2
assign (resid 33 and name C1')
(resid 33 and name C2')
(resid 33 and name C3')
(resid 33 and name C4') 10.0 35.0 5.0 2
!
!
! Torsion angle restraints for the xhi torsion angle in the
! GZ33 - Theophylline RNA complex.
!
! 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 are no syn bases in the GZ33-Theophylline complex.
! No large H1'-Haro nOes were observed, and large H3'-Haro
! (or H2'-Haro) were observed for all nucleotides.
!
assign (resid 1 and name O4') (resid 1 and name C1')
(resid 1 and name N9 )
(resid 1 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 2 and name O4') (resid 2 and name C1')
(resid 2 and name N9 )
(resid 2 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 3 and name O4') (resid 3 and name C1')
(resid 3 and name N1 )
(resid 3 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 4 and name O4') (resid 4 and name C1')
(resid 4 and name N9 )
(resid 4 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 5 and name O4') (resid 5 and name C1')
(resid 5 and name N9 )
(resid 5 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 6 and name O4') (resid 6 and name C1')
(resid 6 and name N1 )
(resid 6 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 7 and name O4') (resid 7 and name C1')
(resid 7 and name N9 )
(resid 7 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 8 and name O4') (resid 8 and name C1')
(resid 8 and name N1 )
(resid 8 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 9 and name O4') (resid 9 and name C1')
(resid 9 and name N1 )
(resid 9 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 10 and name O4') (resid 10 and name C1')
(resid 10 and name N9 )
(resid 10 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 11 and name O4') (resid 11 and name C1')
(resid 11 and name N9 )
(resid 11 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 12 and name O4') (resid 12 and name C1')
(resid 12 and name N1 )
(resid 12 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 13 and name O4') (resid 13 and name C1')
(resid 13 and name N1 )
(resid 13 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 14 and name O4') (resid 14 and name C1')
(resid 14 and name N9 )
(resid 14 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 15 and name O4') (resid 15 and name C1')
(resid 15 and name N9 )
(resid 15 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 16 and name O4') (resid 16 and name C1')
(resid 16 and name N9 )
(resid 16 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 17 and name O4') (resid 17 and name C1')
(resid 17 and name N9 )
(resid 17 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 18 and name O4') (resid 18 and name C1')
(resid 18 and name N9 )
(resid 18 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 19 and name O4') (resid 19 and name C1')
(resid 19 and name N9 )
(resid 19 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 20 and name O4') (resid 20 and name C1')
(resid 20 and name N1 )
(resid 20 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 21 and name O4') (resid 21 and name C1')
(resid 21 and name N1 )
(resid 21 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 22 and name O4') (resid 22 and name C1')
(resid 22 and name N1 )
(resid 22 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 23 and name O4') (resid 23 and name C1')
(resid 23 and name N1 )
(resid 23 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 24 and name O4') (resid 24 and name C1')
(resid 24 and name N1 )
(resid 24 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 25 and name O4') (resid 25 and name C1')
(resid 25 and name N9 )
(resid 25 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 26 and name O4') (resid 26 and name C1')
(resid 26 and name N9 )
(resid 26 and name C4 ) 10.0 -150.0 90.0 2
! Cyt 27 left unrestrained ( likely averaged ).
assign (resid 28 and name O4') (resid 28 and name C1')
(resid 28 and name N9 )
(resid 28 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 29 and name O4') (resid 29 and name C1')
(resid 29 and name N9 )
(resid 29 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 30 and name O4') (resid 30 and name C1')
(resid 30 and name N1 )
(resid 30 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 31 and name O4') (resid 31 and name C1')
(resid 31 and name N9 )
(resid 31 and name C4 ) 10.0 -150.0 90.0 2
assign (resid 32 and name O4') (resid 32 and name C1')
(resid 32 and name N1 )
(resid 32 and name C2 ) 10.0 -150.0 90.0 2
assign (resid 33 and name O4') (resid 33 and name C1')
(resid 33 and name N1 )
(resid 33 and name C2 ) 10.0 -150.0 90.0 2
!
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