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 |
|
|
2145 |
1bgz   |
cing | 1-original | 3 | XPLOR/CNS | dihedral angle |
! Torsion angle constraints about delta and nu 0
! to apply c3 prime endo sugar pucker
!
assign (segid HPGA and resid 1 and name C2*)
(segid HPGA and resid 1 and name C1*)
(segid HPGA and resid 1 and name O4*)
(segid HPGA and resid 1 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 1 and name O4*)
(segid HPGA and resid 1 and name C4*)
(segid HPGA and resid 1 and name C3*)
(segid HPGA and resid 1 and name C2*) 30.0 324 3.0 2
!
assign (segid HPGA and resid 2 and name C2*)
(segid HPGA and resid 2 and name C1*)
(segid HPGA and resid 2 and name O4*)
(segid HPGA and resid 2 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 2 and name O4*)
(segid HPGA and resid 2 and name C4*)
(segid HPGA and resid 2 and name C3*)
(segid HPGA and resid 2 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 3 and name C2*)
(segid HPGA and resid 3 and name C1*)
(segid HPGA and resid 3 and name O4*)
(segid HPGA and resid 3 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 3 and name O4*)
(segid HPGA and resid 3 and name C4*)
(segid HPGA and resid 3 and name C3*)
(segid HPGA and resid 3 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 4 and name C2*)
(segid HPGA and resid 4 and name C1*)
(segid HPGA and resid 4 and name O4*)
(segid HPGA and resid 4 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 4 and name O4*)
(segid HPGA and resid 4 and name C4*)
(segid HPGA and resid 4 and name C3*)
(segid HPGA and resid 4 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 5 and name C2*)
(segid HPGA and resid 5 and name C1*)
(segid HPGA and resid 5 and name O4*)
(segid HPGA and resid 5 and name C4*) 30.0 356 2.5 2
assign (segid HPGA and resid 5 and name O4*)
(segid HPGA and resid 5 and name C4*)
(segid HPGA and resid 5 and name C3*)
(segid HPGA and resid 5 and name C2*) 30.0 33 1.0 2
!
assign (segid HPGA and resid 6 and name C2*)
(segid HPGA and resid 6 and name C1*)
(segid HPGA and resid 6 and name O4*)
(segid HPGA and resid 6 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 6 and name O4*)
(segid HPGA and resid 6 and name C4*)
(segid HPGA and resid 6 and name C3*)
(segid HPGA and resid 6 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 7 and name C2*)
(segid HPGA and resid 7 and name C1*)
(segid HPGA and resid 7 and name O4*)
(segid HPGA and resid 7 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 7 and name O4*)
(segid HPGA and resid 7 and name C4*)
(segid HPGA and resid 7 and name C3*)
(segid HPGA and resid 7 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 8 and name C2*)
(segid HPGA and resid 8 and name C1*)
(segid HPGA and resid 8 and name O4*)
(segid HPGA and resid 8 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 8 and name O4*)
(segid HPGA and resid 8 and name C4*)
(segid HPGA and resid 8 and name C3*)
(segid HPGA and resid 8 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 9 and name C2*)
(segid HPGA and resid 9 and name C1*)
(segid HPGA and resid 9 and name O4*)
(segid HPGA and resid 9 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 9 and name O4*)
(segid HPGA and resid 9 and name C4*)
(segid HPGA and resid 9 and name C3*)
(segid HPGA and resid 9 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 10 and name C2*)
(segid HPGA and resid 10 and name C1*)
(segid HPGA and resid 10 and name O4*)
(segid HPGA and resid 10 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 10 and name O4*)
(segid HPGA and resid 10 and name C4*)
(segid HPGA and resid 10 and name C3*)
(segid HPGA and resid 10 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 11 and name C2*)
(segid HPGA and resid 11 and name C1*)
(segid HPGA and resid 11 and name O4*)
(segid HPGA and resid 11 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 11 and name O4*)
(segid HPGA and resid 11 and name C4*)
(segid HPGA and resid 11 and name C3*)
(segid HPGA and resid 11 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 12 and name C2*)
(segid HPGA and resid 12 and name C1*)
(segid HPGA and resid 12 and name O4*)
(segid HPGA and resid 12 and name C4*) 30.0 356 2.5 2
assign (segid HPGA and resid 12 and name O4*)
(segid HPGA and resid 12 and name C4*)
(segid HPGA and resid 12 and name C3*)
(segid HPGA and resid 12 and name C2*) 30.0 33 1.0 2
!
assign (segid HPGA and resid 13 and name C2*)
(segid HPGA and resid 13 and name C1*)
(segid HPGA and resid 13 and name O4*)
(segid HPGA and resid 13 and name C4*) 30.0 356 2.5 2
assign (segid HPGA and resid 13 and name O4*)
(segid HPGA and resid 13 and name C4*)
(segid HPGA and resid 13 and name C3*)
(segid HPGA and resid 13 and name C2*) 30.0 33 1.0 2
!
assign (segid HPGA and resid 14 and name C2*)
(segid HPGA and resid 14 and name C1*)
(segid HPGA and resid 14 and name O4*)
(segid HPGA and resid 14 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 14 and name O4*)
(segid HPGA and resid 14 and name C4*)
(segid HPGA and resid 14 and name C3*)
(segid HPGA and resid 14 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 15 and name C2*)
(segid HPGA and resid 15 and name C1*)
(segid HPGA and resid 15 and name O4*)
(segid HPGA and resid 15 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 15 and name O4*)
(segid HPGA and resid 15 and name C4*)
(segid HPGA and resid 15 and name C3*)
(segid HPGA and resid 15 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 16 and name C2*)
(segid HPGA and resid 16 and name C1*)
(segid HPGA and resid 16 and name O4*)
(segid HPGA and resid 16 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 16 and name O4*)
(segid HPGA and resid 16 and name C4*)
(segid HPGA and resid 16 and name C3*)
(segid HPGA and resid 16 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 17 and name C2*)
(segid HPGA and resid 17 and name C1*)
(segid HPGA and resid 17 and name O4*)
(segid HPGA and resid 17 and name C4*) 30.0 356 2.5 2
assign (segid HPGA and resid 17 and name O4*)
(segid HPGA and resid 17 and name C4*)
(segid HPGA and resid 17 and name C3*)
(segid HPGA and resid 17 and name C2*) 30.0 33 1.0 2
!
assign (segid HPGA and resid 18 and name C2*)
(segid HPGA and resid 18 and name C1*)
(segid HPGA and resid 18 and name O4*)
(segid HPGA and resid 18 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 18 and name O4*)
(segid HPGA and resid 18 and name C4*)
(segid HPGA and resid 18 and name C3*)
(segid HPGA and resid 18 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 19 and name C2*)
(segid HPGA and resid 19 and name C1*)
(segid HPGA and resid 19 and name O4*)
(segid HPGA and resid 19 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 19 and name O4*)
(segid HPGA and resid 19 and name C4*)
(segid HPGA and resid 19 and name C3*)
(segid HPGA and resid 19 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 20 and name C2*)
(segid HPGA and resid 20 and name C1*)
(segid HPGA and resid 20 and name O4*)
(segid HPGA and resid 20 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 20 and name O4*)
(segid HPGA and resid 20 and name C4*)
(segid HPGA and resid 20 and name C3*)
(segid HPGA and resid 20 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 21 and name C2*)
(segid HPGA and resid 21 and name C1*)
(segid HPGA and resid 21 and name O4*)
(segid HPGA and resid 21 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 21 and name O4*)
(segid HPGA and resid 21 and name C4*)
(segid HPGA and resid 21 and name C3*)
(segid HPGA and resid 21 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 22 and name C2*)
(segid HPGA and resid 22 and name C1*)
(segid HPGA and resid 22 and name O4*)
(segid HPGA and resid 22 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 22 and name O4*)
(segid HPGA and resid 22 and name C4*)
(segid HPGA and resid 22 and name C3*)
(segid HPGA and resid 22 and name C2*) 30.0 324 2.5 2
!
assign (segid HPGA and resid 23 and name C2*)
(segid HPGA and resid 23 and name C1*)
(segid HPGA and resid 23 and name O4*)
(segid HPGA and resid 23 and name C4*) 30.0 3.4 1.0 2
assign (segid HPGA and resid 23 and name O4*)
(segid HPGA and resid 23 and name C4*)
(segid HPGA and resid 23 and name C3*)
(segid HPGA and resid 23 and name C2*) 30.0 324 2.5 2
!
! Torsion angle constraints about Beta
!
assign (segid HPGA and resid 2 and name P )
(segid HPGA and resid 2 and name O5*)
(segid HPGA and resid 2 and name C5*)
(segid HPGA and resid 2 and name C4*) 30.0 181.0 30.0 2
!
assign (segid HPGA and resid 3 and name P )
(segid HPGA and resid 3 and name O5*)
(segid HPGA and resid 3 and name C5*)
(segid HPGA and resid 3 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 4 and name P )
(segid HPGA and resid 4 and name O5*)
(segid HPGA and resid 4 and name C5*)
(segid HPGA and resid 4 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 7 and name P )
(segid HPGA and resid 7 and name O5*)
(segid HPGA and resid 7 and name C5*)
(segid HPGA and resid 7 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 8 and name P )
(segid HPGA and resid 8 and name O5*)
(segid HPGA and resid 8 and name C5*)
(segid HPGA and resid 8 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 9 and name P )
(segid HPGA and resid 9 and name O5*)
(segid HPGA and resid 9 and name C5*)
(segid HPGA and resid 9 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 10 and name P )
(segid HPGA and resid 10 and name O5*)
(segid HPGA and resid 10 and name C5*)
(segid HPGA and resid 10 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 11 and name P )
(segid HPGA and resid 11 and name O5*)
(segid HPGA and resid 11 and name C5*)
(segid HPGA and resid 11 and name C4*) 30.0 180.0 60.0 2
!
assign (segid HPGA and resid 12 and name P )
(segid HPGA and resid 12 and name O5*)
(segid HPGA and resid 12 and name C5*)
(segid HPGA and resid 12 and name C4*) 30.0 -140.0 60.0 2
!
assign (segid HPGA and resid 13 and name P )
(segid HPGA and resid 13 and name O5*)
(segid HPGA and resid 13 and name C5*)
(segid HPGA and resid 13 and name C4*) 30.0 -150.0 60.0 2
!
assign (segid HPGA and resid 14 and name P )
(segid HPGA and resid 14 and name O5*)
(segid HPGA and resid 14 and name C5*)
(segid HPGA and resid 14 and name C4*) 30.0 130.0 60.0 2
!
assign (segid HPGA and resid 15 and name P )
(segid HPGA and resid 15 and name O5*)
(segid HPGA and resid 15 and name C5*)
(segid HPGA and resid 15 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 16 and name P )
(segid HPGA and resid 16 and name O5*)
(segid HPGA and resid 16 and name C5*)
(segid HPGA and resid 16 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 18 and name P )
(segid HPGA and resid 18 and name O5*)
(segid HPGA and resid 18 and name C5*)
(segid HPGA and resid 18 and name C4*) 30.0 145.0 60.0 2
!
assign (segid HPGA and resid 19 and name P )
(segid HPGA and resid 19 and name O5*)
(segid HPGA and resid 19 and name C5*)
(segid HPGA and resid 19 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 20 and name P )
(segid HPGA and resid 20 and name O5*)
(segid HPGA and resid 20 and name C5*)
(segid HPGA and resid 20 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 21 and name P )
(segid HPGA and resid 21 and name O5*)
(segid HPGA and resid 21 and name C5*)
(segid HPGA and resid 21 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 22 and name P )
(segid HPGA and resid 22 and name O5*)
(segid HPGA and resid 22 and name C5*)
(segid HPGA and resid 22 and name C4*) 30.0 180.0 30.0 2
!
assign (segid HPGA and resid 23 and name P )
(segid HPGA and resid 23 and name O5*)
(segid HPGA and resid 23 and name C5*)
(segid HPGA and resid 23 and name C4*) 30.0 180.0 30.0 2
!
! Epsilon Torsion angle constraints
!
assign (segid HPGA and resid 1 and name C4*)
(segid HPGA and resid 1 and name C3*)
(segid HPGA and resid 1 and name O3*)
(segid HPGA and resid 2 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 2 and name C4*)
(segid HPGA and resid 2 and name C3*)
(segid HPGA and resid 2 and name O3*)
(segid HPGA and resid 3 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 3 and name C4*)
(segid HPGA and resid 3 and name C3*)
(segid HPGA and resid 3 and name O3*)
(segid HPGA and resid 4 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 7 and name C4*)
(segid HPGA and resid 7 and name C3*)
(segid HPGA and resid 7 and name O3*)
(segid HPGA and resid 8 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 8 and name C4*)
(segid HPGA and resid 8 and name C3*)
(segid HPGA and resid 8 and name O3*)
(segid HPGA and resid 9 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 9 and name C4*)
(segid HPGA and resid 9 and name C3*)
(segid HPGA and resid 9 and name O3*)
(segid HPGA and resid 10 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 10 and name C4*)
(segid HPGA and resid 10 and name C3*)
(segid HPGA and resid 10 and name O3*)
(segid HPGA and resid 11 and name P ) 30.0 -140.0 60.0 2
!
assign (segid HPGA and resid 11 and name C4*)
(segid HPGA and resid 11 and name C3*)
(segid HPGA and resid 11 and name O3*)
(segid HPGA and resid 12 and name P ) 30.0 -140.0 60.0 2
!
assign (segid HPGA and resid 12 and name C4*)
(segid HPGA and resid 12 and name C3*)
(segid HPGA and resid 12 and name O3*)
(segid HPGA and resid 13 and name P ) 30.0 -170.0 60.0 2
!
assign (segid HPGA and resid 13 and name C4*)
(segid HPGA and resid 13 and name C3*)
(segid HPGA and resid 13 and name O3*)
(segid HPGA and resid 14 and name P ) 30.0 -140.0 60.0 2
!
assign (segid HPGA and resid 14 and name C4*)
(segid HPGA and resid 14 and name C3*)
(segid HPGA and resid 14 and name O3*)
(segid HPGA and resid 15 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 15 and name C4*)
(segid HPGA and resid 15 and name C3*)
(segid HPGA and resid 15 and name O3*)
(segid HPGA and resid 16 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 17 and name C4*)
(segid HPGA and resid 17 and name C3*)
(segid HPGA and resid 17 and name O3*)
(segid HPGA and resid 18 and name P ) 30.0 -136.0 40.0 2
!
assign (segid HPGA and resid 19 and name C4*)
(segid HPGA and resid 19 and name C3*)
(segid HPGA and resid 19 and name O3*)
(segid HPGA and resid 20 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 20 and name C4*)
(segid HPGA and resid 20 and name C3*)
(segid HPGA and resid 20 and name O3*)
(segid HPGA and resid 21 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 21 and name C4*)
(segid HPGA and resid 21 and name C3*)
(segid HPGA and resid 21 and name O3*)
(segid HPGA and resid 22 and name P ) 30.0 -148.0 40.0 2
!
assign (segid HPGA and resid 22 and name C4*)
(segid HPGA and resid 22 and name C3*)
(segid HPGA and resid 22 and name O3*)
(segid HPGA and resid 23 and name P ) 30.0 -148.0 40.0 2
!
! Ki, NOT an experimental measurement.
! Restricted based on x-peak intentsities
!
assign (segid HPGA and resid 1 and name O4*)
(segid HPGA and resid 1 and name C1*)
(segid HPGA and resid 1 and name N9 )
(segid HPGA and resid 1 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 2 and name O4*)
(segid HPGA and resid 2 and name C1*)
(segid HPGA and resid 2 and name N9 )
(segid HPGA and resid 2 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 3 and name O4*)
(segid HPGA and resid 3 and name C1*)
(segid HPGA and resid 3 and name N9 )
(segid HPGA and resid 3 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 4 and name O4*)
(segid HPGA and resid 4 and name C1*)
(segid HPGA and resid 4 and name N9 )
(segid HPGA and resid 4 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 5 and name O4*)
(segid HPGA and resid 5 and name C1*)
(segid HPGA and resid 5 and name N1 )
(segid HPGA and resid 5 and name C2 ) 30.0 -128.0 65.0 2
!
assign (segid HPGA and resid 6 and name O4*)
(segid HPGA and resid 6 and name C1*)
(segid HPGA and resid 6 and name N9 )
(segid HPGA and resid 6 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 7 and name O4*)
(segid HPGA and resid 7 and name C1*)
(segid HPGA and resid 7 and name N1 )
(segid HPGA and resid 7 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 8 and name O4*)
(segid HPGA and resid 8 and name C1*)
(segid HPGA and resid 8 and name N1 )
(segid HPGA and resid 8 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 9 and name O4*)
(segid HPGA and resid 9 and name C1*)
(segid HPGA and resid 9 and name N9 )
(segid HPGA and resid 9 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 10 and name O4*)
(segid HPGA and resid 10 and name C1*)
(segid HPGA and resid 10 and name N1 )
(segid HPGA and resid 10 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 11 and name O4*)
(segid HPGA and resid 11 and name C1*)
(segid HPGA and resid 11 and name N1 )
(segid HPGA and resid 11 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 12 and name O4*)
(segid HPGA and resid 12 and name C1*)
(segid HPGA and resid 12 and name N1 )
(segid HPGA and resid 12 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 13 and name O4*)
(segid HPGA and resid 13 and name C1*)
(segid HPGA and resid 13 and name N1 )
(segid HPGA and resid 13 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 14 and name O4*)
(segid HPGA and resid 14 and name C1*)
(segid HPGA and resid 14 and name N9 )
(segid HPGA and resid 14 and name C4 ) 30.0 75.0 25.0 2
!
assign (segid HPGA and resid 15 and name O4*)
(segid HPGA and resid 15 and name C1*)
(segid HPGA and resid 15 and name N9 )
(segid HPGA and resid 15 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 16 and name O4*)
(segid HPGA and resid 16 and name C1*)
(segid HPGA and resid 16 and name N1 )
(segid HPGA and resid 16 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 17 and name O4*)
(segid HPGA and resid 17 and name C1*)
(segid HPGA and resid 17 and name N9 )
(segid HPGA and resid 17 and name C4 ) 30.0 -128.0 60.0 2
!
assign (segid HPGA and resid 18 and name O4*)
(segid HPGA and resid 18 and name C1*)
(segid HPGA and resid 18 and name N9 )
(segid HPGA and resid 18 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 19 and name O4*)
(segid HPGA and resid 19 and name C1*)
(segid HPGA and resid 19 and name N9 )
(segid HPGA and resid 19 and name C4 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 20 and name O4*)
(segid HPGA and resid 20 and name C1*)
(segid HPGA and resid 20 and name N1 )
(segid HPGA and resid 20 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 21 and name O4*)
(segid HPGA and resid 21 and name C1*)
(segid HPGA and resid 21 and name N1 )
(segid HPGA and resid 21 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 22 and name O4*)
(segid HPGA and resid 22 and name C1*)
(segid HPGA and resid 22 and name N1 )
(segid HPGA and resid 22 and name C2 ) 30.0 -158.0 45.0 2
!
assign (segid HPGA and resid 23 and name O4*)
(segid HPGA and resid 23 and name C1*)
(segid HPGA and resid 23 and name N1 )
(segid HPGA and resid 23 and name C2 ) 30.0 -158.0 45.0 2
!
! Alfa, based on 31P chemical shifts
!
assign (segid HPGA and resid 1 and name O3*)
(segid HPGA and resid 2 and name P )
(segid HPGA and resid 2 and name O5*)
(segid HPGA and resid 2 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 2 and name O3*)
(segid HPGA and resid 3 and name P )
(segid HPGA and resid 3 and name O5*)
(segid HPGA and resid 3 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 3 and name O3*)
(segid HPGA and resid 4 and name P )
(segid HPGA and resid 4 and name O5*)
(segid HPGA and resid 4 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 7 and name O3*)
(segid HPGA and resid 8 and name P )
(segid HPGA and resid 8 and name O5*)
(segid HPGA and resid 8 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 8 and name O3*)
(segid HPGA and resid 9 and name P )
(segid HPGA and resid 9 and name O5*)
(segid HPGA and resid 9 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 9 and name O3*)
(segid HPGA and resid 10 and name P )
(segid HPGA and resid 10 and name O5*)
(segid HPGA and resid 10 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 10 and name O3*)
(segid HPGA and resid 11 and name P )
(segid HPGA and resid 11 and name O5*)
(segid HPGA and resid 11 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 12 and name O3*)
(segid HPGA and resid 13 and name P )
(segid HPGA and resid 13 and name O5*)
(segid HPGA and resid 13 and name C5*) 30.0 -40.0 60.0 2
!
assign (segid HPGA and resid 13 and name O3*)
(segid HPGA and resid 14 and name P )
(segid HPGA and resid 14 and name O5*)
(segid HPGA and resid 14 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 15 and name O3*)
(segid HPGA and resid 16 and name P )
(segid HPGA and resid 16 and name O5*)
(segid HPGA and resid 16 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 16 and name O3*)
(segid HPGA and resid 17 and name P )
(segid HPGA and resid 17 and name O5*)
(segid HPGA and resid 17 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 18 and name O3*)
(segid HPGA and resid 19 and name P )
(segid HPGA and resid 19 and name O5*)
(segid HPGA and resid 19 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 19 and name O3*)
(segid HPGA and resid 20 and name P )
(segid HPGA and resid 20 and name O5*)
(segid HPGA and resid 20 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 20 and name O3*)
(segid HPGA and resid 21 and name P )
(segid HPGA and resid 21 and name O5*)
(segid HPGA and resid 21 and name C5*) 30.0 -50.0 60.0 2
!
assign (segid HPGA and resid 21 and name O3*)
(segid HPGA and resid 22 and name P )
(segid HPGA and resid 22 and name O5*)
(segid HPGA and resid 22 and name C5*) 30.0 -50.0 60.0 2
!
! zeta, based on 31P chemical shifts
!
assign (segid HPGA and resid 1 and name C3*)
(segid HPGA and resid 1 and name O3*)
(segid HPGA and resid 2 and name P )
(segid HPGA and resid 2 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 2 and name C3*)
(segid HPGA and resid 2 and name O3*)
(segid HPGA and resid 3 and name P )
(segid HPGA and resid 3 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 3 and name C3*)
(segid HPGA and resid 3 and name O3*)
(segid HPGA and resid 4 and name P )
(segid HPGA and resid 4 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 7 and name C3*)
(segid HPGA and resid 7 and name O3*)
(segid HPGA and resid 8 and name P )
(segid HPGA and resid 8 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 8 and name C3*)
(segid HPGA and resid 8 and name O3*)
(segid HPGA and resid 9 and name P )
(segid HPGA and resid 9 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 9 and name C3*)
(segid HPGA and resid 9 and name O3*)
(segid HPGA and resid 10 and name P )
(segid HPGA and resid 10 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 10 and name C3*)
(segid HPGA and resid 10 and name O3*)
(segid HPGA and resid 11 and name P )
(segid HPGA and resid 11 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 11 and name C3*)
(segid HPGA and resid 11 and name O3*)
(segid HPGA and resid 12 and name P )
(segid HPGA and resid 12 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 12 and name C3*)
(segid HPGA and resid 12 and name O3*)
(segid HPGA and resid 13 and name P )
(segid HPGA and resid 13 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 13 and name C3*)
(segid HPGA and resid 13 and name O3*)
(segid HPGA and resid 14 and name P )
(segid HPGA and resid 14 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 15 and name C3*)
(segid HPGA and resid 15 and name O3*)
(segid HPGA and resid 16 and name P )
(segid HPGA and resid 16 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 16 and name C3*)
(segid HPGA and resid 16 and name O3*)
(segid HPGA and resid 17 and name P )
(segid HPGA and resid 17 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 18 and name C3*)
(segid HPGA and resid 18 and name O3*)
(segid HPGA and resid 19 and name P )
(segid HPGA and resid 19 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 19 and name C3*)
(segid HPGA and resid 19 and name O3*)
(segid HPGA and resid 20 and name P )
(segid HPGA and resid 20 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 20 and name C3*)
(segid HPGA and resid 20 and name O3*)
(segid HPGA and resid 21 and name P )
(segid HPGA and resid 21 and name O5*) 30.0 -78.0 40.0 2
!
assign (segid HPGA and resid 21 and name C3*)
(segid HPGA and resid 21 and name O3*)
(segid HPGA and resid 22 and name P )
(segid HPGA and resid 22 and name O5*) 30.0 -78.0 40.0 2
!
! Gamma
!
assign (segid HPGA and resid 1 and name O5*)
(segid HPGA and resid 1 and name C5*)
(segid HPGA and resid 1 and name C4*)
(segid HPGA and resid 1 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 2 and name O5*)
(segid HPGA and resid 2 and name C5*)
(segid HPGA and resid 2 and name C4*)
(segid HPGA and resid 2 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 3 and name O5*)
(segid HPGA and resid 3 and name C5*)
(segid HPGA and resid 3 and name C4*)
(segid HPGA and resid 3 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 4 and name O5*)
(segid HPGA and resid 4 and name C5*)
(segid HPGA and resid 4 and name C4*)
(segid HPGA and resid 4 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 6 and name O5*)
(segid HPGA and resid 6 and name C5*)
(segid HPGA and resid 6 and name C4*)
(segid HPGA and resid 6 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 7 and name O5*)
(segid HPGA and resid 7 and name C5*)
(segid HPGA and resid 7 and name C4*)
(segid HPGA and resid 7 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 8 and name O5*)
(segid HPGA and resid 8 and name C5*)
(segid HPGA and resid 8 and name C4*)
(segid HPGA and resid 8 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 9 and name O5*)
(segid HPGA and resid 9 and name C5*)
(segid HPGA and resid 9 and name C4*)
(segid HPGA and resid 9 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 10 and name O5*)
(segid HPGA and resid 10 and name C5*)
(segid HPGA and resid 10 and name C4*)
(segid HPGA and resid 10 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 11 and name O5*)
(segid HPGA and resid 11 and name C5*)
(segid HPGA and resid 11 and name C4*)
(segid HPGA and resid 11 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 12 and name O5*)
(segid HPGA and resid 12 and name C5*)
(segid HPGA and resid 12 and name C4*)
(segid HPGA and resid 12 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 13 and name O5*)
(segid HPGA and resid 13 and name C5*)
(segid HPGA and resid 13 and name C4*)
(segid HPGA and resid 13 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 14 and name O5*)
(segid HPGA and resid 14 and name C5*)
(segid HPGA and resid 14 and name C4*)
(segid HPGA and resid 14 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 15 and name O5*)
(segid HPGA and resid 15 and name C5*)
(segid HPGA and resid 15 and name C4*)
(segid HPGA and resid 15 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 16 and name O5*)
(segid HPGA and resid 16 and name C5*)
(segid HPGA and resid 16 and name C4*)
(segid HPGA and resid 16 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 17 and name O5*)
(segid HPGA and resid 17 and name C5*)
(segid HPGA and resid 17 and name C4*)
(segid HPGA and resid 17 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 18 and name O5*)
(segid HPGA and resid 18 and name C5*)
(segid HPGA and resid 18 and name C4*)
(segid HPGA and resid 18 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 19 and name O5*)
(segid HPGA and resid 19 and name C5*)
(segid HPGA and resid 19 and name C4*)
(segid HPGA and resid 19 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 20 and name O5*)
(segid HPGA and resid 20 and name C5*)
(segid HPGA and resid 20 and name C4*)
(segid HPGA and resid 20 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 21 and name O5*)
(segid HPGA and resid 21 and name C5*)
(segid HPGA and resid 21 and name C4*)
(segid HPGA and resid 21 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 22 and name O5*)
(segid HPGA and resid 22 and name C5*)
(segid HPGA and resid 22 and name C4*)
(segid HPGA and resid 22 and name C3*) 30.0 60.0 35.0 2
!
assign (segid HPGA and resid 23 and name O5*)
(segid HPGA and resid 23 and name C5*)
(segid HPGA and resid 23 and name C4*)
(segid HPGA and resid 23 and name C3*) 30.0 60.0 35.0 2
!
! The next two constraints are
! Impropers to TEST accommodation of planar A595-(A596-U644)
! 3-base interaction. Not to be included in "real" calculation
!
!assign (segid HPGA and resid 17 and name N9 )
! (segid HPGA and resid 17 and name C4 )
! (segid HPGA and resid 17 and name N3 )
! (segid HPGA and resid 18 and name N6 ) 10.0 0.0 15.0 2
!
!assign (segid HPGA and resid 17 and name C2 )
! (segid HPGA and resid 17 and name N3 )
! (segid HPGA and resid 18 and name N6 )
! (segid HPGA and resid 18 and name C6 ) 10.0 180.0 15.0 2
!
! C2'-C3'-O3'-P from 31P dec {1H-13C}-ctHSQC
!
assign (segid HPGA and resid 1 and name C2*)
(segid HPGA and resid 1 and name C3*)
(segid HPGA and resid 1 and name O3*)
(segid HPGA and resid 2 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 2 and name C2*)
(segid HPGA and resid 2 and name C3*)
(segid HPGA and resid 2 and name O3*)
(segid HPGA and resid 3 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 3 and name C2*)
(segid HPGA and resid 3 and name C3*)
(segid HPGA and resid 3 and name O3*)
(segid HPGA and resid 4 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 4 and name C2*)
(segid HPGA and resid 4 and name C3*)
(segid HPGA and resid 4 and name O3*)
(segid HPGA and resid 5 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 5 and name C2*)
(segid HPGA and resid 5 and name C3*)
(segid HPGA and resid 5 and name O3*)
(segid HPGA and resid 6 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 6 and name C2*)
(segid HPGA and resid 6 and name C3*)
(segid HPGA and resid 6 and name O3*)
(segid HPGA and resid 7 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 7 and name C2*)
(segid HPGA and resid 7 and name C3*)
(segid HPGA and resid 7 and name O3*)
(segid HPGA and resid 8 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 8 and name C2*)
(segid HPGA and resid 8 and name C3*)
(segid HPGA and resid 8 and name O3*)
(segid HPGA and resid 9 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 9 and name C2*)
(segid HPGA and resid 9 and name C3*)
(segid HPGA and resid 9 and name O3*)
(segid HPGA and resid 10 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 10 and name C2*)
(segid HPGA and resid 10 and name C3*)
(segid HPGA and resid 10 and name O3*)
(segid HPGA and resid 11 and name P ) 50.0 100. 25.0 2
!
assign (segid HPGA and resid 11 and name C2*)
(segid HPGA and resid 11 and name C3*)
(segid HPGA and resid 11 and name O3*)
(segid HPGA and resid 12 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 12 and name C2*)
(segid HPGA and resid 12 and name C3*)
(segid HPGA and resid 12 and name O3*)
(segid HPGA and resid 13 and name P ) 50.0 95. 25.0 2
!
assign (segid HPGA and resid 13 and name C2*)
(segid HPGA and resid 13 and name C3*)
(segid HPGA and resid 13 and name O3*)
(segid HPGA and resid 14 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 14 and name C2*)
(segid HPGA and resid 14 and name C3*)
(segid HPGA and resid 14 and name O3*)
(segid HPGA and resid 15 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 15 and name C2*)
(segid HPGA and resid 15 and name C3*)
(segid HPGA and resid 15 and name O3*)
(segid HPGA and resid 16 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 16 and name C2*)
(segid HPGA and resid 16 and name C3*)
(segid HPGA and resid 16 and name O3*)
(segid HPGA and resid 17 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 17 and name C2*)
(segid HPGA and resid 17 and name C3*)
(segid HPGA and resid 17 and name O3*)
(segid HPGA and resid 18 and name P ) 50.0 112. 25.0 2
!
assign (segid HPGA and resid 18 and name C2*)
(segid HPGA and resid 18 and name C3*)
(segid HPGA and resid 18 and name O3*)
(segid HPGA and resid 19 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 19 and name C2*)
(segid HPGA and resid 19 and name C3*)
(segid HPGA and resid 19 and name O3*)
(segid HPGA and resid 20 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 20 and name C2*)
(segid HPGA and resid 20 and name C3*)
(segid HPGA and resid 20 and name O3*)
(segid HPGA and resid 21 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 21 and name C2*)
(segid HPGA and resid 21 and name C3*)
(segid HPGA and resid 21 and name O3*)
(segid HPGA and resid 22 and name P ) 50.0 85. 25.0 2
!
assign (segid HPGA and resid 22 and name C2*)
(segid HPGA and resid 22 and name C3*)
(segid HPGA and resid 22 and name O3*)
(segid HPGA and resid 23 and name P ) 50.0 85. 25.0 2
!
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