NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
573061 |
2m4w   |
19024 | cing | 1-original | 1 | XPLOR/CNS | dihedral angle |
!restraints on alpha
!-------------------
assign (resid 1 and name O3')
(resid 2 and name P)
(resid 2 and name O5')
(resid 2 and name C5')
1.000 0 120.0 2
assign (resid 2 and name O3')
(resid 3 and name P)
(resid 3 and name O5')
(resid 3 and name C5')
1.000 0 120.0 2
assign (resid 3 and name O3')
(resid 4 and name P)
(resid 4 and name O5')
(resid 4 and name C5')
1.000 0 120.0 2
assign (resid 4 and name O3')
(resid 5 and name P)
(resid 5 and name O5')
(resid 5 and name C5')
1.000 0 120.0 2
assign (resid 11 and name O3')
(resid 12 and name P)
(resid 12 and name O5')
(resid 12 and name C5')
1.000 0 120.0 2
assign (resid 12 and name O3')
(resid 13 and name P)
(resid 13 and name O5')
(resid 13 and name C5')
1.000 0 120.0 2
assign (resid 15 and name O3')
(resid 16 and name P)
(resid 16 and name O5')
(resid 16 and name C5')
1.000 0 120.0 2
assign (resid 16 and name O3')
(resid 17 and name P)
(resid 17 and name O5')
(resid 17 and name C5')
1.000 0 120.0 2
!restraints on beta in A-helix
!-----------------------------
assign (resid 2 and name P)
(resid 2 and name O5')
(resid 2 and name C5')
(resid 2 and name C4')
1.000 178.000 20.000 2
assign (resid 3 and name P)
(resid 3 and name O5')
(resid 3 and name C5')
(resid 3 and name C4')
1.000 178.000 20.000 2
assign (resid 4 and name P)
(resid 4 and name O5')
(resid 4 and name C5')
(resid 4 and name C4')
1.000 178.000 20.000 2
assign (resid 5 and name P)
(resid 5 and name O5')
(resid 5 and name C5')
(resid 5 and name C4')
1.000 178.000 20.000 2
assign (resid 12 and name P)
(resid 12 and name O5')
(resid 12 and name C5')
(resid 12 and name C4')
1.000 178.000 20.000 2
assign (resid 13 and name P)
(resid 13 and name O5')
(resid 13 and name C5')
(resid 13 and name C4')
1.000 178.000 20.000 2
assign (resid 14 and name P)
(resid 14 and name O5')
(resid 14 and name C5')
(resid 14 and name C4')
1.000 178.000 20.000 2
assign (resid 15 and name P)
(resid 15 and name O5')
(resid 15 and name C5')
(resid 15 and name C4')
1.000 178.000 20.000 2
assign (resid 16 and name P)
(resid 16 and name O5')
(resid 16 and name C5')
(resid 16 and name C4')
1.000 178.000 20.000 2
assign (resid 17 and name P)
(resid 17 and name O5')
(resid 17 and name C5')
(resid 17 and name C4')
1.000 178.000 20.000 2
!restraints on gamma in A-helix
!-----------------------------
assign (resid 1 and name O5')
(resid 1 and name C5')
(resid 1 and name C4')
(resid 1 and name C3')
1.000 54.000 20.000 2
assign (resid 2 and name O5')
(resid 2 and name C5')
(resid 2 and name C4')
(resid 2 and name C3')
1.000 54.000 20.000 2
assign (resid 3 and name O5')
(resid 3 and name C5')
(resid 3 and name C4')
(resid 3 and name C3')
1.000 54.000 20.000 2
assign (resid 4 and name O5')
(resid 4 and name C5')
(resid 4 and name C4')
(resid 4 and name C3')
1.000 54.000 20.000 2
assign (resid 5 and name O5')
(resid 5 and name C5')
(resid 5 and name C4')
(resid 5 and name C3')
1.000 54.000 20.000 2
assign (resid 12 and name O5')
(resid 12 and name C5')
(resid 12 and name C4')
(resid 12 and name C3')
1.000 54.000 20.000 2
assign (resid 13 and name O5')
(resid 13 and name C5')
(resid 13 and name C4')
(resid 13 and name C3')
1.000 54.000 20.000 2
assign (resid 14 and name O5')
(resid 14 and name C5')
(resid 14 and name C4')
(resid 14 and name C3')
1.000 54.000 20.000 2
assign (resid 15 and name O5')
(resid 15 and name C5')
(resid 15 and name C4')
(resid 15 and name C3')
1.000 54.000 20.000 2
assign (resid 16 and name O5')
(resid 16 and name C5')
(resid 16 and name C4')
(resid 16 and name C3')
1.000 54.000 20.000 2
assign (resid 17 and name O5')
(resid 17 and name C5')
(resid 17 and name C4')
(resid 17 and name C3')
1.000 54.000 20.000 2
!restraints on residues with N-puckering
!--------------------------------------
assign (resid 1 and name H1')
(resid 1 and name C1')
(resid 1 and name C2')
(resid 1 and name H2')
1.000 99.2 10.0 2
assign (resid 1 and name H2')
(resid 1 and name C2')
(resid 1 and name C3')
(resid 1 and name H3')
1.000 39.4 10.0 2
assign (resid 1 and name H3')
(resid 1 and name C3')
(resid 1 and name C4')
(resid 1 and name H4')
1.000 -162.0 10.0 2
assign (resid 2 and name H1')
(resid 2 and name C1')
(resid 2 and name C2')
(resid 2 and name H2')
1.000 99.2 10.0 2
assign (resid 2 and name H2')
(resid 2 and name C2')
(resid 2 and name C3')
(resid 2 and name H3')
1.000 39.4 10.0 2
assign (resid 2 and name H3')
(resid 2 and name C3')
(resid 2 and name C4')
(resid 2 and name H4')
1.000 -162.0 10.0 2
assign (resid 3 and name H1')
(resid 3 and name C1')
(resid 3 and name C2')
(resid 3 and name H2')
1.000 99.2 10.0 2
assign (resid 3 and name H2')
(resid 3 and name C2')
(resid 3 and name C3')
(resid 3 and name H3')
1.000 39.4 10.0 2
assign (resid 3 and name H3')
(resid 3 and name C3')
(resid 3 and name C4')
(resid 3 and name H4')
1.000 -162.0 10.0 2
assign (resid 4 and name H1')
(resid 4 and name C1')
(resid 4 and name C2')
(resid 4 and name H2')
1.000 99.2 10.0 2
assign (resid 4 and name H2')
(resid 4 and name C2')
(resid 4 and name C3')
(resid 4 and name H3')
1.000 39.4 10.0 2
assign (resid 4 and name H3')
(resid 4 and name C3')
(resid 4 and name C4')
(resid 4 and name H4')
1.000 -162.0 10.0 2
assign (resid 5 and name H1')
(resid 5 and name C1')
(resid 5 and name C2')
(resid 5 and name H2')
1.000 99.2 10.0 2
assign (resid 5 and name H2')
(resid 5 and name C2')
(resid 5 and name C3')
(resid 5 and name H3')
1.000 39.4 10.0 2
assign (resid 5 and name H3')
(resid 5 and name C3')
(resid 5 and name C4')
(resid 5 and name H4')
1.000 -162.0 10.0 2
assign (resid 12 and name H1')
(resid 12 and name C1')
(resid 12 and name C2')
(resid 12 and name H2')
1.000 99.2 10.0 2
assign (resid 12 and name H2')
(resid 12 and name C2')
(resid 12 and name C3')
(resid 12 and name H3')
1.000 39.4 10.0 2
assign (resid 12 and name H3')
(resid 12 and name C3')
(resid 12 and name C4')
(resid 12 and name H4')
1.000 -162.0 10.0 2
assign (resid 13 and name H1')
(resid 13 and name C1')
(resid 13 and name C2')
(resid 13 and name H2')
1.000 99.2 10.0 2
assign (resid 13 and name H2')
(resid 13 and name C2')
(resid 13 and name C3')
(resid 13 and name H3')
1.000 39.4 10.0 2
assign (resid 13 and name H3')
(resid 13 and name C3')
(resid 13 and name C4')
(resid 13 and name H4')
1.000 -162.0 10.0 2
assign (resid 14 and name H1')
(resid 14 and name C1')
(resid 14 and name C2')
(resid 14 and name H2')
1.000 99.2 10.0 2
assign (resid 14 and name H2')
(resid 14 and name C2')
(resid 14 and name C3')
(resid 14 and name H3')
1.000 39.4 10.0 2
assign (resid 14 and name H3')
(resid 14 and name C3')
(resid 14 and name C4')
(resid 14 and name H4')
1.000 -162.0 10.0 2
assign (resid 15 and name H1')
(resid 15 and name C1')
(resid 15 and name C2')
(resid 15 and name H2')
1.000 99.2 10.0 2
assign (resid 15 and name H2')
(resid 15 and name C2')
(resid 15 and name C3')
(resid 15 and name H3')
1.000 39.4 10.0 2
assign (resid 15 and name H3')
(resid 15 and name C3')
(resid 15 and name C4')
(resid 15 and name H4')
1.000 -162.0 10.0 2
assign (resid 16 and name H1')
(resid 16 and name C1')
(resid 16 and name C2')
(resid 16 and name H2')
1.000 99.2 10.0 2
assign (resid 16 and name H2')
(resid 16 and name C2')
(resid 16 and name C3')
(resid 16 and name H3')
1.000 39.4 10.0 2
assign (resid 16 and name H3')
(resid 16 and name C3')
(resid 16 and name C4')
(resid 16 and name H4')
1.000 -162.0 10.0 2
assign (resid 17 and name H1')
(resid 17 and name C1')
(resid 17 and name C2')
(resid 17 and name H2')
1.000 99.2 10.0 2
assign (resid 17 and name H2')
(resid 17 and name C2')
(resid 17 and name C3')
(resid 17 and name H3')
1.000 39.4 10.0 2
assign (resid 17 and name H3')
(resid 17 and name C3')
(resid 17 and name C4')
(resid 17 and name H4')
1.000 -162.0 10.0 2
!restraints on residues with S-puckering
!--------------------------------------
!
!assign (resid 9 and name H1')
! (resid 9 and name C1')
! (resid 9 and name C2')
! (resid 9 and name H2')
! 1.000 157.4 10.0 2
!
!assign (resid 9 and name H2')
! (resid 9 and name C2')
! (resid 9 and name C3')
! (resid 9 and name H3')
! 1.000 -34.6 10.0 2
!assign (resid 9 and name H3')
! (resid 9 and name C3')
! (resid 9 and name C4')
! (resid 9 and name H4')
! 1.000 -100.5 10.0 2
!restraints on epsilon
!---------------------
assign (resid 1 and name C4')
(resid 1 and name C3')
(resid 1 and name O3')
(resid 2 and name P)
1.000 225 60.0 2
assign (resid 2 and name C4')
(resid 2 and name C3')
(resid 2 and name O3')
(resid 3 and name P)
1.000 225 60.0 2
assign (resid 3 and name C4')
(resid 3 and name C3')
(resid 3 and name O3')
(resid 4 and name P)
1.000 225 60.0 2
assign (resid 4 and name C4')
(resid 4 and name C3')
(resid 4 and name O3')
(resid 5 and name P)
1.000 225 60.0 2
assign (resid 5 and name C4')
(resid 5 and name C3')
(resid 5 and name O3')
(resid 6 and name P)
1.000 225 60.0 2
assign (resid 12 and name C4')
(resid 12 and name C3')
(resid 12 and name O3')
(resid 13 and name P)
1.000 225 60.0 2
assign (resid 13 and name C4')
(resid 13 and name C3')
(resid 13 and name O3')
(resid 14 and name P)
1.000 225 60.0 2
assign (resid 14 and name C4')
(resid 14 and name C3')
(resid 14 and name O3')
(resid 15 and name P)
1.000 225 60.0 2
assign (resid 15 and name C4')
(resid 15 and name C3')
(resid 15 and name O3')
(resid 16 and name P)
1.000 225 60.0 2
assign (resid 16 and name C4')
(resid 16 and name C3')
(resid 16 and name O3')
(resid 17 and name P)
1.000 225 60.0 2
!restraints on chi in A-helix
!-----------------------------
assign (resid 2 and name O4')
(resid 2 and name C1')
(resid 2 and name N9)
(resid 2 and name C4)
1.000 202.000 60 2
assign (resid 3 and name O4')
(resid 3 and name C1')
(resid 3 and name N9)
(resid 3 and name C4)
1.000 202.000 60 2
assign (resid 4 and name O4')
(resid 4 and name C1')
(resid 4 and name N9)
(resid 4 and name C4)
1.000 202.000 60 2
assign (resid 5 and name O4')
(resid 5 and name C1')
(resid 5 and name N1)
(resid 5 and name C2)
1.000 202.000 60 2
assign (resid 12 and name O4')
(resid 12 and name C1')
(resid 12 and name N9)
(resid 12 and name C4)
1.000 202.000 60 2
assign (resid 13 and name O4')
(resid 13 and name C1')
(resid 13 and name N1)
(resid 13 and name C2)
1.000 202.000 60 2
assign (resid 15 and name O4')
(resid 15 and name C1')
(resid 15 and name N1)
(resid 15 and name C2)
1.000 202.000 60 2
assign (resid 16 and name O4')
(resid 16 and name C1')
(resid 16 and name N1)
(resid 16 and name C2)
1.000 202.000 60 2
assign (resid 17 and name O4')
(resid 17 and name C1')
(resid 17 and name N1)
(resid 17 and name C2)
1.000 202.000 60 2
!restraints on zeta in regular duplex
!------------------------------------
assign (resid 1 and name C3')
(resid 1 and name O3')
(resid 2 and name P)
(resid 2 and name O5')
1.000 0 120.0 2
assign (resid 2 and name C3')
(resid 2 and name O3')
(resid 3 and name P)
(resid 3 and name O5')
1.000 0 120.0 2
assign (resid 3 and name C3')
(resid 3 and name O3')
(resid 4 and name P)
(resid 4 and name O5')
1.000 0 120.0 2
assign (resid 4 and name C3')
(resid 4 and name O3')
(resid 5 and name P)
(resid 5 and name O5')
1.000 0 120.0 2
assign (resid 5 and name C3')
(resid 5 and name O3')
(resid 6 and name P)
(resid 6 and name O5')
1.000 0 120.0 2
assign (resid 12 and name C3')
(resid 12 and name O3')
(resid 13 and name P)
(resid 13 and name O5')
1.000 0 120.0 2
assign (resid 15 and name C3')
(resid 15 and name O3')
(resid 16 and name P)
(resid 16 and name O5')
1.000 0 120.0 2
assign (resid 16 and name C3')
(resid 16 and name O3')
(resid 17 and name P)
(resid 17 and name O5')
1.000 0 120.0 2
! Dihedral alpha constraints from vsm1 hairpin in GAAAloop
restraints dihedral
! residu C6
assign (resid 5 and name O3') (resid 6 and name P )
(resid 6 and name O5') (resid 6 and name C5')
1.000 292.000 20.000 2
! residu G7
assign (resid 6 and name O3') (resid 9 and name P )
(resid 9 and name O5') (resid 9 and name C5')
1.000 0.000 120.000 2
! residu A10
assign (resid 9 and name O3') (resid 9 and name P )
(resid 10 and name O5') (resid 10 and name C5')
1.000 0.000 120.000 2
end
set message=on end
set messsage=off end
!
! Dihedral beta constraints from vsm1 hairpin in GAAAloop
restraints dihedral
! residu C6
assign (resid 6 and name P ) (resid 6 and name O5')
(resid 6 and name C5') (resid 6 and name C4')
1.000 178.000 20.000 2
! residu G11
assign (resid 11 and name P ) (resid 11 and name O5')
(resid 11 and name C5') (resid 11 and name C4')
1.000 0.000 120.000 2
end
set message=on end
set messsage=off end
!
! Dihedral gamma constraints from vsm1 hairpin in GAAAloop
restraints dihedral
! residu C6
assign (resid 6 and name O5') (resid 6 and name C5')
(resid 6 and name C4') (resid 6 and name C3')
1.000 54.000 20.000 2
! residu G11
assign (resid 11 and name O5') (resid 11 and name C5')
(resid 11 and name C4') (resid 11 and name C3')
1.000 54.000 20.000 2
end
set message=on end
set message=off end
restraints dihedral
!Residue C6: phase angle= 10.000 , amplitude= 35.000, range in P= 20.000
assign (resid 6 and name H1')
(resid 6 and name C1')
(resid 6 and name C2')
(resid 6 and name H2')
1.000 99.2 10.0 2
assign (resid 6 and name H2')
(resid 6 and name C2')
(resid 6 and name C3')
(resid 6 and name H3')
1.000 39.4 10.0 2
assign (resid 6 and name H3')
(resid 6 and name C3')
(resid 6 and name C4')
(resid 6 and name H4')
1.000 -162.0 10.0 2
!Residue G7: phase angle= 10.000 , amplitude= 35.000, range in P= 20.000
assign (resid 7 and name H1')
(resid 7 and name C1')
(resid 7 and name C2')
(resid 7 and name H2')
1.000 99.2 10.0 2
assign (resid 7 and name H2')
(resid 7 and name C2')
(resid 7 and name C3')
(resid 7 and name H3')
1.000 39.4 10.0 2
assign (resid 7 and name H3')
(resid 7 and name C3')
(resid 7 and name C4')
(resid 7 and name H4')
1.000 -162.0 10.0 2
!Residue A10: phase angle= 10.000 , amplitude= 35.000, range in P= 20.000
assign (resid 10 and name H1')
(resid 10 and name C1')
(resid 10 and name C2')
(resid 10 and name H2')
1.000 99.2 10.0 2
assign (resid 10 and name H2')
(resid 10 and name C2')
(resid 10 and name C3')
(resid 10 and name H3')
1.000 39.4 10.0 2
assign (resid 10 and name H3')
(resid 10 and name C3')
(resid 10 and name C4')
(resid 10 and name H4')
1.000 -162.0 10.0 2
!Residue 11: phase angle= 10.000 , amplitude= 35.000, range in P= 20.000
assign (resid 11 and name H1')
(resid 11 and name C1')
(resid 11 and name C2')
(resid 11 and name H2')
1.000 99.2 10.0 2
assign (resid 11 and name H2')
(resid 11 and name C2')
(resid 11 and name C3')
(resid 11 and name H3')
1.000 39.4 10.0 2
assign (resid 11 and name H3')
(resid 11 and name C3')
(resid 11 and name C4')
(resid 11 and name H4')
1.000 -162.0 10.0 2
end
set message=on end
set messsage=off end
! Dihedral epsilon constraints from vsm1 hairpin in GAAAloop
restraints dihedral
! residu C6
assign (resid 6 and name C4') (resid 6 and name C3')
(resid 6 and name O3') (resid 7 and name P )
1.000 207.000 20.000 2
! residu G7
assign (resid 7 and name C4') (resid 7 and name C3')
(resid 7 and name O3') (resid 8 and name P )
1.000 225.000 60.000 2
! residu A8
assign (resid 8 and name C4') (resid 8 and name C3')
(resid 8 and name O3') (resid 9 and name P )
1.000 225.000 60.000 2
! residu A9
assign (resid 9 and name C4') (resid 9 and name C3')
(resid 9 and name O3') (resid 10 and name P )
1.000 225.000 60.000 2
! residu A10
assign (resid 10 and name C4') (resid 10 and name C3')
(resid 10 and name O3') (resid 11 and name P )
1.000 225.000 60.000 2
! residu G11
assign (resid 11 and name C4') (resid 11 and name C3')
(resid 11 and name O3') (resid 12 and name P )
1.000 207.000 20.000 2
end
set message=on end
set messsage=off end
! Dihedral zeta constraints from vsm1 hairpin in GAAAloop
restraints dihedral
! residu C6
assign (resid 6 and name C3') (resid 6 and name O3')
(resid 7 and name P ) (resid 7 and name O5')
1.000 0.000 120.000 2
! residu A9
assign (resid 9 and name C3') (resid 9 and name O3')
(resid 10 and name P ) (resid 10 and name O5')
1.000 0.000 120.000 2
! residu G11
assign (resid 11 and name C3') (resid 11 and name O3')
(resid 12 and name P ) (resid 12 and name O5')
1.000 289.000 20.000 2
end
set message=on end
set messsage=off end
! Dihedral chi constraints from vsm1 hairpin in GAAAloop
restraints dihedral
! residu C6
assign (resid 6 and name O4') (resid 6 and name C1')
(resid 6 and name N1 ) (resid 6 and name C2 )
1.000 202.000 30.000 2
! residu G7
assign (resid 7 and name O4') (resid 7 and name C1')
(resid 7 and name N9 ) (resid 7 and name C4 )
1.000 202.000 60.000 2
! residu A8
assign (resid 8 and name O4') (resid 8 and name C1')
(resid 8 and name N9 ) (resid 8 and name C4 )
1.000 202.000 60.000 2
! residu A9
assign (resid 9 and name O4') (resid 9 and name C1')
(resid 9 and name N9 ) (resid 9 and name C4 )
1.000 202.000 60.000 2
! residu A10
assign (resid 10 and name O4') (resid 10 and name C1')
(resid 10 and name N9 ) (resid 10 and name C4 )
1.000 202.000 60.000 2
! residu G11
assign (resid 11 and name O4') (resid 11 and name C1')
(resid 11 and name N9 ) (resid 11 and name C4 )
1.000 202.000 30.000 2
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