NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
570342 |
2lun   |
18532 | cing | 1-original | 1 | XPLOR/CNS | dihedral angle |
!Modified by jwang
!
!----------------------------------------------------------------------!
!updated 02-06-2009 with tortional angles and dihedral from GA motif !
!----------------------------------------------------------------------!
!
!--------------------33mer RNA sequence:---------------------------
!----------------------------------------------------------------------!
! GGGAGUAAAGAUUGACUUCGGUCAUGAACUCCC !
!----------------------------------------------------------------------!
!
! backbone beta constraints SLX26
! updated Feb/06/2009
!Selex28_A5_dih_v63_test4.tbl & Selex28_A5_dih_v63_test3.tbl are similar for noe6.tbl
!
! beta
!
!
!
!G2
assign (resid 2 and name P )
(resid 2 and name O5')
(resid 2 and name C5')
(resid 2 and name C4') 1.0 170.0 40.0 2
!
!G3
assign (resid 3 and name P )
(resid 3 and name O5')
(resid 3 and name C5')
(resid 3 and name C4') 1.0 170.0 40.0 2
!
!C4 beta 4 =161.7 | gamma 4 =52.2
assign (resid 4 and name P )
(resid 4 and name O5')
(resid 4 and name C5')
(resid 4 and name C4') 1.0 170.0 40.0 2
!
!A5 -102.987 in crystal structure
assign (resid 5 and name P )
(resid 5 and name O5')
(resid 5 and name C5')
(resid 5 and name C4') 1.0 -170.0 40.0 2
! A5 Gamma
! 156 in crystal structure
assign (resid 5 and name O5')
(resid 5 and name C5')
(resid 5 and name C4')
(resid 5 and name C3') 1.0 110.0 40.0 2 !
!
!G6 -175.637 in crystal structure
! 160.0 55mer A46
assign (resid 6 and name P )
(resid 6 and name O5')
(resid 6 and name C5')
(resid 6 and name C4') 1.0 160.0 40.0 2 !
! G6 Gamma
!
assign (resid 6 and name O5')
(resid 6 and name C5')
(resid 6 and name C4')
(resid 6 and name C3') 1.0 105.0 40.0 2 !
!
!U7
!
assign (resid 7 and name P )
(resid 7 and name O5')
(resid 7 and name C5')
(resid 7 and name C4') 1.0 175.0 60.0 2 !
!
!G8
!
assign (resid 8 and name P )
(resid 8 and name O5')
(resid 8 and name C5')
(resid 8 and name C4') 1.0 160.0 40.0 2 !
!
!A9
!
assign (resid 9 and name P )
(resid 9 and name O5')
(resid 9 and name C5')
(resid 9 and name C4') 1.0 170.0 40.0 2 !
!
!U10
!
assign (resid 10 and name P )
(resid 10 and name O5')
(resid 10 and name C5')
(resid 10 and name C4') 1.0 170.0 40.0 2 !
!
!G11
!
assign (resid 11 and name P )
(resid 11 and name O5')
(resid 11 and name C5')
(resid 11 and name C4') 1.0 -175.0 40.0 2 !
!
!C12
!
assign ( resid 12 and name P )
( resid 12 and name O5' )
( resid 12 and name C5' )
( resid 12 and name C4' ) 1.0 170.0 40.0 2 !
!-----------------tetra-loop-------------------------|
!U13-from
!
assign ( resid 13 and name P )
( resid 13 and name O5' )
( resid 13 and name C5' )
( resid 13 and name C4' ) 1.0 -170.0 40.0 2 !
!
!U14-from
assign ( resid 14 and name P )
( resid 14 and name O5' )
( resid 14 and name C5' )
( resid 14 and name C4' ) 1.0 155.0 40.0 2 !
!
!C15-from
assign ( resid 15 and name P )
( resid 15 and name O5' )
( resid 15 and name C5' )
( resid 15 and name C4' ) 1.0 -170.0 40.0 2 !
!G16-from
assign ( resid 16 and name P )
( resid 16 and name O5' )
( resid 16 and name C5' )
( resid 16 and name C4' ) 1.0 -170.0 40.0 2 !
!
!--------------------end of tetra loop----------------------------|
!
!G17
assign (resid 17 and name P )
(resid 17 and name O5')
(resid 17 and name C5')
(resid 17 and name C4') 1.0 170.0 40.0 2 !
!
!C18
assign (resid 18 and name P )
(resid 18 and name O5')
(resid 18 and name C5')
(resid 18 and name C4') 1.0 175.0 40.0 2 !
!
!A19
assign (resid 19 and name P )
(resid 19 and name O5')
(resid 19 and name C5')
(resid 19 and name C4') 1.0 155.0 40.0 2 !
!
!U20
!
assign (resid 20 and name P )
(resid 20 and name O5')
(resid 20 and name C5')
(resid 20 and name C4') 1.0 110.0 40.0 2 !
!
!A21
!
assign (resid 21 and name P )
(resid 21 and name O5')
(resid 21 and name C5')
(resid 21 and name C4') 1.0 150.0 40.0 2 !
!
!U22
!
assign (resid 22 and name P )
(resid 22 and name O5')
(resid 22 and name C5')
(resid 22 and name C4') 1.0 155.0 40.0 2 !
!
!C23
!
assign (resid 23 and name P )
(resid 23 and name O5')
(resid 23 and name C5')
(resid 23 and name C4') 1.0 130.0 40.0 2 !
! C23
!
assign (resid 23 and name O5')
(resid 23 and name C5')
(resid 23 and name C4')
(resid 23 and name C3') 1.0 80.0 40.0 2 !
!
!A24
!
assign (resid 24 and name P )
(resid 24 and name O5')
(resid 24 and name C5')
(resid 24 and name C4') 1.0 -155.0 40.0 2 !
!
!G25
!
assign (resid 25 and name P )
(resid 25 and name O5')
(resid 25 and name C5')
(resid 25 and name C4') 1.0 170.0 40.0 2 !
!
!C26
!
assign (resid 26 and name P )
(resid 26 and name O5')
(resid 26 and name C5')
(resid 26 and name C4') 1.0 170.0 40.0 2 !
!
!C27
!
assign (resid 27 and name P )
(resid 27 and name O5')
(resid 27 and name C5')
(resid 27 and name C4') 1.0 170.0 40.0 2 !
!
!C28 176.894 in crystal structure
!
assign (resid 28 and name P )
(resid 28 and name O5')
(resid 28 and name C5')
(resid 28 and name C4') 1.0 170.0 60.0 2 !
! backbone epsilon constraints GA_33mer
! updated 4/4/07
!
!
! epsilon
! 160.00 for both side chians
! around -160.0 in residues close to 1S72-loopE
!
! G1
!
assign (resid 1 and name C4')
(resid 1 and name C3')
(resid 1 and name O3')
(resid 2 and name P ) 1.0 -160.0 40.0 2 !
!
! G2
!
assign (resid 2 and name C4')
(resid 2 and name C3')
(resid 2 and name O3')
(resid 3 and name P ) 1.0 -160.0 40.0 2
!
! G3
!
assign (resid 3 and name C4')
(resid 3 and name C3')
(resid 3 and name O3')
(resid 4 and name P ) 1.0 -160.0 40.0 2
!
! C4
!
assign (resid 4 and name C4')
(resid 4 and name C3')
(resid 4 and name O3')
(resid 5 and name P ) 1.0 -155.0 40.0 2
!
! A5
!
assign (resid 5 and name C4')
(resid 5 and name C3')
(resid 5 and name O3')
(resid 6 and name P ) 1.0 -165.0 40.0 2 !
!
! G6
!
assign (resid 6 and name C4')
(resid 6 and name C3')
(resid 6 and name O3')
(resid 7 and name P ) 1.0 -150.0 40.0 2 !
!
! U7
!
assign (resid 7 and name C4')
(resid 7 and name C3')
(resid 7 and name O3')
(resid 8 and name P ) 1.0 -160.0 40.0 2 !
!
! G8
!
assign (resid 8 and name C4')
(resid 8 and name C3')
(resid 8 and name O3')
(resid 9 and name P ) 1.0 -145.0 40.0 2 !
!
! A9
!
assign (resid 9 and name C4')
(resid 9 and name C3')
(resid 9 and name O3')
(resid 10 and name P ) 1.0 -150.0 40.0 2 !
!
! U10
!
assign (resid 10 and name C4')
(resid 10 and name C3')
(resid 10 and name O3')
(resid 11 and name P ) 1.0 -150.0 40.0 2 !
!
! G11
assign (resid 11 and name C4')
(resid 11 and name C3')
(resid 11 and name O3')
(resid 12 and name P ) 1.0 -150.0 40.0 2 !
! C12
!
assign (resid 12 and name C4')
(resid 12 and name C3')
(resid 12 and name O3')
(resid 13 and name P ) 1.0 -145.0 40.0 2 !
!-----------------tetra-loop-------------------------|
!
! U13
!
assign (resid 13 and name C4')
(resid 13 and name C3')
(resid 13 and name O3')
(resid 14 and name P ) 1.0 -160.0 40.0 2 !
!
! U14
!
assign (resid 14 and name C4')
(resid 14 and name C3')
(resid 14 and name O3')
(resid 15 and name P ) 1.0 -110.0 40.0 2 !
!
! C15
!
assign (resid 15 and name C4')
(resid 15 and name C3')
(resid 15 and name O3')
(resid 16 and name P ) 1.0 -90.0 40.0 2 !
!
! G16
!
assign (resid 16 and name C4')
(resid 16 and name C3')
(resid 16 and name O3')
(resid 17 and name P ) 1.0 -142.0 40.0 2 !
!-----------------end of tetra-loop-------------------------|
!
!G17
!
assign ( resid 17 and name C4' )
( resid 17 and name C3' )
( resid 17 and name O3' )
( resid 18 and name P ) 1.0 -145.0 40.0 2 !
!
!C18
!
assign ( resid 18 and name C4' )
( resid 18 and name C3' )
( resid 18 and name O3' )
( resid 19 and name P ) 1.0 -155.0 40.0 2 !
!
!A19
!
assign ( resid 19 and name C4' )
( resid 19 and name C3' )
( resid 19 and name O3' )
( resid 20 and name P ) 1.0 -150.0 40.0 2 !
!
!U20
!
assign ( resid 20 and name C4' )
( resid 20 and name C3' )
( resid 20 and name O3' )
( resid 21 and name P ) 1.0 -150.0 40.0 2
!
! A21
!
assign (resid 21 and name C4')
(resid 21 and name C3')
(resid 21 and name O3')
(resid 22 and name P ) 1.0 -140.0 40.0 2 !
!
! U22
!
assign (resid 22 and name C4')
(resid 22 and name C3')
(resid 22 and name O3')
(resid 23 and name P ) 1.0 -150.0 40.0 2 !
!
! C23
!
assign (resid 23 and name C4')
(resid 23 and name C3')
(resid 23 and name O3')
(resid 24 and name P ) 1.0 -150.0 40.0 2 !
!
! A24
!
assign (resid 24 and name C4')
(resid 24 and name C3')
(resid 24 and name O3')
(resid 25 and name P ) 1.0 -155.0 40.0 2 !
!
!G25
!
assign (resid 25 and name C4')
(resid 25 and name C3')
(resid 25 and name O3')
(resid 26 and name P ) 1.0 -155.0 30.0 2 !
!
! C26
!
assign (resid 26 and name C4')
(resid 26 and name C3')
(resid 26 and name O3')
(resid 27 and name P ) 1.0 -140.0 40.0 2 !
!
! C27
!
assign (resid 27 and name C4')
(resid 27 and name C3')
(resid 27 and name O3')
(resid 28 and name P ) 1.0 -140.0 40.0 2 !
! backbone alpha and zeta constraints SLX26
! updated 02/06/2009
!
!alpha - average -70.0
!
!G1
assign ( resid 1 and name O3' )
( resid 2 and name P )
( resid 2 and name O5' )
( resid 2 and name C5' ) 1.0 -70.0 60.0 2 !
!
!G2
assign ( resid 2 and name O3' )
( resid 3 and name P )
( resid 3 and name O5' )
( resid 3 and name C5' ) 1.0 -70.0 60.0 2 !
!
!G3
assign ( resid 3 and name O3' )
( resid 4 and name P )
( resid 4 and name O5' )
( resid 4 and name C5' ) 1.0 -80.0 40.0 2 !
!
!C4
assign ( resid 4 and name O3' )
( resid 5 and name P )
( resid 5 and name O5' )
( resid 5 and name C5' ) 1.0 -80.0 40.0 2 !
!
!G5
!
assign ( resid 5 and name O3' )
( resid 6 and name P )
( resid 6 and name O5' )
( resid 6 and name C5' ) 1.0 -80.0 60.0 2 !
!
!C6
!
assign ( resid 6 and name O3' )
( resid 7 and name P )
( resid 7 and name O5' )
( resid 7 and name C5' ) 1.0 -90.0 40.0 2 !
!----------------------------------------------
!A7
!
assign ( resid 7 and name O3' )
( resid 8 and name P )
( resid 8 and name O5' )
( resid 8 and name C5' ) 1.0 -40.0 40.0 2 !
!
!A8
!
assign ( resid 8 and name O3' )
( resid 9 and name P )
( resid 9 and name O5' )
( resid 9 and name C5' ) 1.0 -40.0 40.0 2 !
!
!A9
!
assign ( resid 9 and name O3' )
( resid 10 and name P )
( resid 10 and name O5' )
( resid 10 and name C5' ) 1.0 -70.0 40.0 2 !
!
!G10
!
assign ( resid 10 and name O3' )
( resid 11 and name P )
( resid 11 and name O5' )
( resid 11 and name C5' ) 1.0 -80.0 40.0 2 !
!
!A11
!
assign ( resid 11 and name O3' )
( resid 12 and name P )
( resid 12 and name O5' )
( resid 12 and name C5' ) 1.0 150.0 60.0 2 !
!
!U12
!
assign ( resid 12 and name O3' )
( resid 13 and name P )
( resid 13 and name O5' )
( resid 13 and name C5' ) 1.0 -80.0 40.0 2 !
!-------------------Tetra-loop----------------------------|
!
!U13
!
assign ( resid 13 and name O3' )
( resid 14 and name P )
( resid 14 and name O5' )
( resid 14 and name C5' ) 1.0 -150.0 40.0 2
!
!U14
!
assign ( resid 14 and name O3' )
( resid 15 and name P )
( resid 15 and name O5' )
( resid 15 and name C5' ) 1.0 -100.0 40.0 2
!
!C15
!
assign ( resid 15 and name O3' )
( resid 16 and name P )
( resid 16 and name O5' )
( resid 16 and name C5' ) 1.0 60.0 40.0 2 !
!
!G16
!
assign ( resid 16 and name O3' )
( resid 17 and name P )
( resid 17 and name O5' )
( resid 17 and name C5' ) 1.0 120.0 40.0 2 !
!
!G17
!
assign ( resid 17 and name O3' )
( resid 18 and name P )
( resid 18 and name O5' )
( resid 18 and name C5' ) 1.0 -70.0 40.0 2
!
!C18
assign ( resid 18 and name O3' )
( resid 19 and name P )
( resid 19 and name O5' )
( resid 19 and name C5' ) 1.0 -80.0 40.0 2 !
!
!A19
assign ( resid 19 and name O3' )
( resid 20 and name P )
( resid 20 and name O5' )
( resid 20 and name C5' ) 1.0 -80.0 40.0 2 !
!
!U20
!
assign ( resid 20 and name O3' )
( resid 21 and name P )
( resid 21 and name O5' )
( resid 21 and name C5' ) 1.0 -120.0 40.0 2 !60 flipped A
!
!A21
!
assign ( resid 21 and name O3' )
( resid 22 and name P )
( resid 22 and name O5' )
( resid 22 and name C5' ) 1.0 170.0 40.0 2 !
!
!U22
!
assign ( resid 22 and name O3' )
( resid 23 and name P )
( resid 23 and name O5' )
( resid 23 and name C5' ) 1.0 -60.0 40.0 2 !
!
!C23
assign ( resid 23 and name O3' )
( resid 24 and name P )
( resid 24 and name O5' )
( resid 24 and name C5' ) 1.0 -105.0 40.0 2 !
!
!A24
!
assign ( resid 24 and name O3' )
( resid 25 and name P )
( resid 25 and name O5' )
( resid 25 and name C5' ) 1.0 -90.0 40.0 2 !
!
!G25
!
assign ( resid 25 and name O3' )
( resid 26 and name P )
( resid 26 and name O5' )
( resid 26 and name C5' ) 1.0 -60.0 60.0 2 !
!
!C26
!
assign ( resid 26 and name O3' )
( resid 27 and name P )
( resid 27 and name O5' )
( resid 27 and name C5' ) 5.0 -70.0 60.0 2 !
!
!C27
!
assign ( resid 27 and name O3' )
( resid 28 and name P )
( resid 28 and name O5' )
( resid 28 and name C5' ) 1.0 -70.0 60.0 2 !
!---------------------------------------------------------
!
! zeta
!
! Average -70.0 in residues close to loopE in 1S72
!
! G1 -
!
assign (resid 1 and name C3')
(resid 1 and name O3')
(resid 2 and name P )
(resid 2 and name O5') 1.0 -70.0 60.0 2 !
!
! G2
!
assign (resid 2 and name C3')
(resid 2 and name O3')
(resid 3 and name P )
(resid 3 and name O5') 1.0 -70.0 60.0 2 !
!
! G3
!
assign (resid 3 and name C3')
(resid 3 and name O3')
(resid 4 and name P )
(resid 4 and name O5') 1.0 -70.0 60.0 2 !
!
! C4
!
assign (resid 4 and name C3')
(resid 4 and name O3')
(resid 5 and name P )
(resid 5 and name O5') 1.0 -60.0 40.0 2 !
!
! A5
!
assign (resid 5 and name C3')
(resid 5 and name O3')
(resid 6 and name P )
(resid 6 and name O5') 1.0 -30.0 40.0 2 !
!
! G6
!
assign (resid 6 and name C3')
(resid 6 and name O3')
(resid 7 and name P )
(resid 7 and name O5') 1.0 -70.0 30.0 2 !
!
! U7
!
assign (resid 7 and name C3')
(resid 7 and name O3')
(resid 8 and name P )
(resid 8 and name O5') 1.0 -90.0 40.0 2 !
!
! G8
!
assign (resid 8 and name C3')
(resid 8 and name O3')
(resid 9 and name P )
(resid 9 and name O5') 1.0 -70.0 40.0 2 !
!
! A9
!
assign (resid 9 and name C3')
(resid 9 and name O3')
(resid 10 and name P )
(resid 10 and name O5') 1.0 -70.0 40.0 2 !
!
! U10
!
assign (resid 10 and name C3')
(resid 10 and name O3')
(resid 11 and name P )
(resid 11 and name O5') 1.0 -70.0 40.0 2 !
!
! G11
!
assign (resid 11 and name C3')
(resid 11 and name O3')
(resid 12 and name P )
(resid 12 and name O5') 1.0 -70.0 60.0 2 !
!
! C12
!
assign (resid 12 and name C3')
(resid 12 and name O3')
(resid 13 and name P )
(resid 13 and name O5') 1.0 -65.0 60.0 2 !
!-------------------Tetra-loop----------------------------|
!
! U13
!
assign (resid 13 and name C3')
(resid 13 and name O3')
(resid 14 and name P )
(resid 14 and name O5') 1.0 -100.0 40.0 2 !
!
! U14
!
assign (resid 14 and name C3')
(resid 14 and name O3')
(resid 15 and name P )
(resid 15 and name O5') 1.0 -60.0 40.0 2 !
!
! C15
!
assign (resid 15 and name C3')
(resid 15 and name O3')
(resid 16 and name P )
(resid 16 and name O5') 1.0 82.0 40.0 2 !
!
! G16
!
assign (resid 16 and name C3')
(resid 16 and name O3')
(resid 17 and name P )
(resid 17 and name O5') 1.0 -105.00 40.0 2 !
!
! G17
!
assign (resid 17 and name C3')
(resid 17 and name O3')
(resid 18 and name P )
(resid 18 and name O5') 1.0 -65.0 60.0 2 !
!
! C18
!
assign (resid 18 and name C3')
(resid 18 and name O3')
(resid 19 and name P )
(resid 19 and name O5') 1.0 -70.0 40.0 2 !
!
! A19
!
assign (resid 19 and name C3')
(resid 19 and name O3')
(resid 20 and name P )
(resid 20 and name O5') 1.0 -40.0 40.0 2 !
!
! U20
!
assign (resid 20 and name C3')
(resid 20 and name O3')
(resid 21 and name P )
(resid 21 and name O5') 1.0 -80.0 40.0 2 !
!
! A21
!
assign (resid 21 and name C3')
(resid 21 and name O3')
(resid 22 and name P )
(resid 22 and name O5') 1.0 -40.0 40.0 2 !
!
! U22
!
assign (resid 22 and name C3')
(resid 22 and name O3')
(resid 23 and name P )
(resid 23 and name O5') 1.0 -80.0 40.0 2 !
!
! C23
!
assign (resid 23 and name C3')
(resid 23 and name O3')
(resid 24 and name P )
(resid 24 and name O5') 1.0 -75.0 40.0 2 !
!
! A24
!
!
assign (resid 24 and name C3')
(resid 24 and name O3')
(resid 25 and name P )
(resid 25 and name O5') 1.0 -75.0 40 2 !
!
! G25
!
assign (resid 25 and name C3')
(resid 25 and name O3')
(resid 26 and name P )
(resid 26 and name O5') 1.0 -95.0 40.0 2 !
!
!C26
!
assign (resid 26 and name C3')
(resid 26 and name O3')
(resid 27 and name P )
(resid 27 and name O5') 1.0 -100.0 60.0 2 !
!
! C27
!
assign (resid 27 and name C3')
(resid 27 and name O3')
(resid 28 and name P )
(resid 28 and name O5') 1.0 -70.0 60.0 2 !
!
! backbone Delta from 1IKD
! updated 4/4/07
!
! Delta
!
!
!U13
assign ( resid 13 and name C5' )
( resid 13 and name C4' )
( resid 13 and name C3' )
( resid 13 and name O3' ) 1.0 85.0 30.0 2 !85.0 in 1IKD/82.45 in 1K2G
!
!U14
assign ( resid 14 and name C5' )
( resid 14 and name C4' )
( resid 14 and name C3' )
( resid 14 and name O3' ) 1.0 155.0 30.0 2 !162.0 in 1IKD/151.38 in 1K2G
!
!C15
assign ( resid 15 and name C5' )
( resid 15 and name C4' )
( resid 15 and name C3' )
( resid 15 and name O3' ) 1.0 160.0 30.0 2 !162.0 in 1IKD/-93.10 in 1K2G
!
!G16
assign ( resid 16 and name C5' )
( resid 16 and name C4' )
( resid 16 and name C3' )
( resid 16 and name O3' ) 1.0 85.0 30.0 2 !85.0 in 1IKD/85.41 in 1K2G
!Sugar pucker constraints for SLX26
!modified from Sean Moran's y32sugardih.tbl for SLX1
!Dan Harmon 4/3/07
!
!
! G1 - C3' endo
!
assign (resid 1 and name O4')
(resid 1 and name C4')
(resid 1 and name C3')
(resid 1 and name C2') 1.0 -36.1 3.0 2
assign (resid 1 and name C4')
(resid 1 and name C3')
(resid 1 and name C2')
(resid 1 and name C1') 1.0 37.3 3.0 2
assign (resid 1 and name C3')
(resid 1 and name C2')
(resid 1 and name C1')
(resid 1 and name O4') 1.0 -25.8 3.0 2
!
! G2 - C3' endo
!
assign (resid 2 and name O4')
(resid 2 and name C4')
(resid 2 and name C3')
(resid 2 and name C2') 1.0 -36.1 3.0 2
assign (resid 2 and name C4')
(resid 2 and name C3')
(resid 2 and name C2')
(resid 2 and name C1') 1.0 37.3 3.0 2
assign (resid 2 and name C3')
(resid 2 and name C2')
(resid 2 and name C1')
(resid 2 and name O4') 1.0 -25.8 3.0 2
!
! G3 - C3' endo
!
assign (resid 3 and name O4')
(resid 3 and name C4')
(resid 3 and name C3')
(resid 3 and name C2') 1.0 -36.1 3.0 2
assign (resid 3 and name C4')
(resid 3 and name C3')
(resid 3 and name C2')
(resid 3 and name C1') 1.0 37.3 3.0 2
assign (resid 3 and name C3')
(resid 3 and name C2')
(resid 3 and name C1')
(resid 3 and name O4') 1.0 -25.8 3.0 2
!
! C4 - C3' endo
!
assign (resid 4 and name O4')
(resid 4 and name C4')
(resid 4 and name C3')
(resid 4 and name C2') 1.0 -36.1 3.0 2
assign (resid 4 and name C4')
(resid 4 and name C3')
(resid 4 and name C2')
(resid 4 and name C1') 1.0 37.3 3.0 2
assign (resid 4 and name C3')
(resid 4 and name C2')
(resid 4 and name C1')
(resid 4 and name O4') 1.0 -25.1 3.0 2
!
! A5 - C3' endo
!
assign (resid 5 and name O4')
(resid 5 and name C4')
(resid 5 and name C3')
(resid 5 and name C2') 1.0 -36.1 3.0 2
assign (resid 5 and name C4')
(resid 5 and name C3')
(resid 5 and name C2')
(resid 5 and name C1') 1.0 37.3 3.0 2
assign (resid 5 and name C3')
(resid 5 and name C2')
(resid 5 and name C1')
(resid 5 and name O4') 1.0 -25.8 3.0 2
!
! G6 - C3' endo
!
assign (resid 6 and name O4')
(resid 6 and name C4')
(resid 6 and name C3')
(resid 6 and name C2') 1.0 -36.1 3.0 2
assign (resid 6 and name C4')
(resid 6 and name C3')
(resid 6 and name C2')
(resid 6 and name C1') 1.0 37.3 3.0 2
assign (resid 6 and name C3')
(resid 6 and name C2')
(resid 6 and name C1')
(resid 6 and name O4') 1.0 -25.8 3.0 2
!
! U7 - C3' endo
!
assign (resid 7 and name O4')
(resid 7 and name C4')
(resid 7 and name C3')
(resid 7 and name C2') 1.0 -36.1 3.0 2
assign (resid 7 and name C4')
(resid 7 and name C3')
(resid 7 and name C2')
(resid 7 and name C1') 1.0 37.3 3.0 2
assign (resid 7 and name C3')
(resid 7 and name C2')
(resid 7 and name C1')
(resid 7 and name O4') 1.0 -25.1 3.0 2
!
! G8 - C2' endo, more likely, changed 05-26-2011
!
assign (resid 8 and name O4')
(resid 8 and name C4')
(resid 8 and name C3')
(resid 8 and name C2') 1.0 33.3 3.0 2 !
assign (resid 8 and name C4')
(resid 8 and name C3')
(resid 8 and name C2')
(resid 8 and name C1') 1.0 -34.9 3.0 2 !
assign (resid 8 and name C3')
(resid 8 and name C2')
(resid 8 and name C1')
(resid 8 and name O4') 1.0 24.9 3.0 2!
!
! A9 - C3' endo - changed 05-26-2011
!
assign (resid 9 and name O4')
(resid 9 and name C4')
(resid 9 and name C3')
(resid 9 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 9 and name C4')
(resid 9 and name C3')
(resid 9 and name C2')
(resid 9 and name C1') 1.0 37.3 3.0 2 !
assign (resid 9 and name C3')
(resid 9 and name C2')
(resid 9 and name C1')
(resid 9 and name O4') 1.0 -25.1 3.0 2 !
!
! U10 - C3' endo
!
assign (resid 10 and name O4')
(resid 10 and name C4')
(resid 10 and name C3')
(resid 10 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 10 and name C4')
(resid 10 and name C3')
(resid 10 and name C2')
(resid 10 and name C1') 1.0 37.3 3.0 2 !
assign (resid 10 and name C3')
(resid 10 and name C2')
(resid 10 and name C1')
(resid 10 and name O4') 1.0 -25.1 3.0 2 !
!
! G11 - -
!
assign (resid 11 and name O4')
(resid 11 and name C4')
(resid 11 and name C3')
(resid 11 and name C2') 1.0 -36.1 3.0 2
assign (resid 11 and name C4')
(resid 11 and name C3')
(resid 11 and name C2')
(resid 11 and name C1') 1.0 37.3 3.0 2
assign (resid 11 and name C3')
(resid 11 and name C2')
(resid 11 and name C1')
(resid 11 and name O4') 1.0 -25.8 3.0 2
!
! C12 - C3' endo from real 38mer
!
assign (resid 12 and name O4')
(resid 12 and name C4')
(resid 12 and name C3')
(resid 12 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 12 and name C4')
(resid 12 and name C3')
(resid 12 and name C2')
(resid 12 and name C1') 1.0 37.3 3.0 2 !
assign (resid 12 and name C3')
(resid 12 and name C2')
(resid 12 and name C1')
(resid 12 and name O4') 1.0 -25.8 3.0 2 !
!
! U13 - C3' endo
!
assign (resid 13 and name O4')
(resid 13 and name C4')
(resid 13 and name C3')
(resid 13 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 13 and name C4')
(resid 13 and name C3')
(resid 13 and name C2')
(resid 13 and name C1') 1.0 37.3 3.0 2 !
assign (resid 13 and name C3')
(resid 13 and name C2')
(resid 13 and name C1')
(resid 13 and name O4') 1.0 -25.8 3.0 2 !
!
! U14 -
!
assign (resid 14 and name O4')
(resid 14 and name C4')
(resid 14 and name C3')
(resid 14 and name C2') 1.0 33.3 3.0 2 !
assign (resid 14 and name C4')
(resid 14 and name C3')
(resid 14 and name C2')
(resid 14 and name C1') 1.0 -34.9 3.0 2 !
assign (resid 14 and name C3')
(resid 14 and name C2')
(resid 14 and name C1')
(resid 14 and name O4') 1.0 24.9 3.0 2 !
!
! C15 - C2' endo
!
assign (resid 15 and name O4')
(resid 15 and name C4')
(resid 15 and name C3')
(resid 15 and name C2') 1.0 33.3 3.0 2 !
assign (resid 15 and name C4')
(resid 15 and name C3')
(resid 15 and name C2')
(resid 15 and name C1') 1.0 -34.9 3.0 2 !
assign (resid 15 and name C3')
(resid 15 and name C2')
(resid 15 and name C1')
(resid 15 and name O4') 1.0 24.9 3.0 2 !
!
! G16 - C3' endo
!
assign (resid 16 and name O4')
(resid 16 and name C4')
(resid 16 and name C3')
(resid 16 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 16 and name C4')
(resid 16 and name C3')
(resid 16 and name C2')
(resid 16 and name C1') 1.0 37.3 3.0 2 !
assign (resid 16 and name C3')
(resid 16 and name C2')
(resid 16 and name C1')
(resid 16 and name O4') 1.0 -25.8 3.0 2 !
!
!chi G16-syn
!
assign (resid 16 and name O4')
(resid 16 and name C1')
(resid 16 and name N9)
(resid 16 and name C4) 1.0 55.0 15.0 2 !
assign (resid 16 and name C2')
(resid 16 and name C1')
(resid 16 and name N9)
(resid 16 and name C8) 1.0 115.0 15.0 2 !
!
! G17 - C3' endo
!
assign (resid 17 and name O4')
(resid 17 and name C4')
(resid 17 and name C3')
(resid 17 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 17 and name C4')
(resid 17 and name C3')
(resid 17 and name C2')
(resid 17 and name C1') 1.0 37.3 3.0 2 !
assign (resid 17 and name C3')
(resid 17 and name C2')
(resid 17 and name C1')
(resid 17 and name O4') 1.0 -25.8 3.0 2 !
!
!C18 -
!
assign (resid 18 and name O4')
(resid 18 and name C4')
(resid 18 and name C3')
(resid 18 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 18 and name C4')
(resid 18 and name C3')
(resid 18 and name C2')
(resid 18 and name C1') 1.0 37.3 3.0 2 !
assign (resid 18 and name C3')
(resid 18 and name C2')
(resid 18 and name C1')
(resid 18 and name O4') 1.0 -25.8 3.0 2 !
!
!A19 -
!
assign (resid 19 and name O4')
(resid 19 and name C4')
(resid 19 and name C3')
(resid 19 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 19 and name C4')
(resid 19 and name C3')
(resid 19 and name C2')
(resid 19 and name C1') 1.0 37.3 3.0 2 !
assign (resid 19 and name C3')
(resid 19 and name C2')
(resid 19 and name C1')
(resid 19 and name O4') 1.0 -25.8 3.0 2 !
!
! U20 - C3' endo
!
assign (resid 20 and name O4')
(resid 20 and name C4')
(resid 20 and name C3')
(resid 20 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 20 and name C4')
(resid 20 and name C3')
(resid 20 and name C2')
(resid 20 and name C1') 1.0 37.3 3.0 2 !
assign (resid 20 and name C3')
(resid 20 and name C2')
(resid 20 and name C1')
(resid 20 and name O4') 1.0 -25.8 3.0 2 !
!
! A21 - C3' endo
!
assign (resid 21 and name O4')
(resid 21 and name C4')
(resid 21 and name C3')
(resid 21 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 21 and name C4')
(resid 21 and name C3')
(resid 21 and name C2')
(resid 21 and name C1') 1.0 37.3 3.0 2 !
assign (resid 21 and name C3')
(resid 21 and name C2')
(resid 21 and name C1')
(resid 21 and name O4') 1.0 -25.8 3.0 2 !
!
! U22
!
assign (resid 22 and name O4')
(resid 22 and name C4')
(resid 22 and name C3')
(resid 22 and name C2') 1.0 -36.1 3.0 2
assign (resid 22 and name C4')
(resid 22 and name C3')
(resid 22 and name C2')
(resid 22 and name C1') 1.0 37.3 3.0 2
assign (resid 22 and name C3')
(resid 22 and name C2')
(resid 22 and name C1')
(resid 22 and name O4') 1.0 -25.8 3.0 2
!
! C23 - C3' endo
!
assign (resid 23 and name O4')
(resid 23 and name C4')
(resid 23 and name C3')
(resid 23 and name C2') 1.0 -36.1 3.0 2
assign (resid 23 and name C4')
(resid 23 and name C3')
(resid 23 and name C2')
(resid 23 and name C1') 1.0 37.3 3.0 2
assign (resid 23 and name C3')
(resid 23 and name C2')
(resid 23 and name C1')
(resid 23 and name O4') 1.0 -25.8 3.0 2
!
! A24 - C3' endo
!
assign (resid 24 and name O4')
(resid 24 and name C4')
(resid 24 and name C3')
(resid 24 and name C2') 1.0 -36.1 3.0 2
assign (resid 24 and name C4')
(resid 24 and name C3')
(resid 24 and name C2')
(resid 24 and name C1') 1.0 37.3 3.0 2
assign (resid 24 and name C3')
(resid 24 and name C2')
(resid 24 and name C1')
(resid 24 and name O4') 1.0 -25.8 3.0 2
!
! G25 - C3' endo
!
assign (resid 25 and name O4')
(resid 25 and name C4')
(resid 25 and name C3')
(resid 25 and name C2') 1.0 -36.1 3.0 2
assign (resid 25 and name C4')
(resid 25 and name C3')
(resid 25 and name C2')
(resid 25 and name C1') 1.0 37.3 3.0 2
assign (resid 25 and name C3')
(resid 25 and name C2')
(resid 25 and name C1')
(resid 25 and name O4') 1.0 -25.8 3.0 2
!
! C26 -
!
assign (resid 26 and name O4')
(resid 26 and name C4')
(resid 26 and name C3')
(resid 26 and name C2') 1.0 -36.1 3.0 2
assign (resid 26 and name C4')
(resid 26 and name C3')
(resid 26 and name C2')
(resid 26 and name C1') 1.0 37.3 3.0 2
assign (resid 26 and name C3')
(resid 26 and name C2')
(resid 26 and name C1')
(resid 26 and name O4') 1.0 -25.8 3.0 2
!
! C27 - C3' endo from slx26 A5
!
assign (resid 27 and name O4')
(resid 27 and name C4')
(resid 27 and name C3')
(resid 27 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 27 and name C4')
(resid 27 and name C3')
(resid 27 and name C2')
(resid 27 and name C1') 1.0 37.3 3.0 2 !
assign (resid 27 and name C3')
(resid 27 and name C2')
(resid 27 and name C1')
(resid 27 and name O4') 1.0 -25.8 3.0 2 !
!
! C28 - no data from real 38mer -
!
assign (resid 28 and name O4')
(resid 28 and name C4')
(resid 28 and name C3')
(resid 28 and name C2') 1.0 -36.1 3.0 2 !
assign (resid 28 and name C4')
(resid 28 and name C3')
(resid 28 and name C2')
(resid 28 and name C1') 1.0 37.3 3.0 2 !
assign (resid 28 and name C3')
(resid 28 and name C2')
(resid 28 and name C1')
(resid 28 and name O4') 1.0 -25.8 3.0 2 !
! base pair tortional restraints SLX26
! updated 09/24/07 by jwang
!
!
!
!G1-C28
assign (resid 1 and name C5 )
(resid 1 and name C6 )
(resid 1 and name N1 )
(resid 28 and name N3 ) 10.0 180.0 5.0 2
assign (resid 1 and name C5 )
(resid 1 and name C6 )
(resid 1 and name O6 )
(resid 28 and name N4 ) 10.0 180.0 5.0 2
!
!G2-C27
assign (resid 2 and name C5 )
(resid 2 and name C6 )
(resid 2 and name N1 )
(resid 27 and name N3 ) 10.0 180.0 5.0 2
assign (resid 2 and name C5 )
(resid 2 and name C6 )
(resid 2 and name O6 )
(resid 27 and name N4 ) 10.0 180.0 5.0 2
!
!G3-C26
assign (resid 3 and name C5 )
(resid 3 and name C6 )
(resid 3 and name N1 )
(resid 26 and name N3 ) 10.0 180.0 5.0 2
assign (resid 3 and name C5 )
(resid 3 and name C6 )
(resid 3 and name O6 )
(resid 26 and name N4 ) 10.0 180.0 5.0 2
!
!C4-G25
assign (resid 25 and name C5 )
(resid 25 and name C6 )
(resid 25 and name N1 )
(resid 4 and name N3 ) 10.0 180 5.0 2
assign (resid 25 and name C5 )
(resid 25 and name C6 )
(resid 25 and name O6 )
(resid 4 and name N4 ) 10.0 180 5.0 2
!
!G6-C23 - loose base pair - added 05-26-2011
assign (resid 6 and name C5 )
(resid 6 and name C6 )
(resid 6 and name N1 )
(resid 23 and name N3 ) 10.0 180.0 5.0 2
assign (resid 6 and name C5 )
(resid 6 and name C6 )
(resid 6 and name O6 )
(resid 23 and name N4 ) 10.0 180.0 5.0 2
!
!U7-U22 *** Weak Base Pair,
!UU imino-4-carbonyl U22 O4 acceptor (U7O2-U22H3/U7H3-U22O4)
assign (resid 7 and name N1 )
(resid 7 and name C2 )
(resid 7 and name O2 )
(resid 22 and name N3 ) 10.0 180 5.0 2
assign (resid 22 and name C5 )
(resid 22 and name C4 )
(resid 22 and name O4 )
(resid 7 and name N3 ) 10.0 180 5.0 2
!
!G8-A21 very weak sheared G8-A21
assign (resid 8 and name N1 )
(resid 8 and name C2 )
(resid 8 and name N3 )
(resid 21 and name N6 ) 10.0 180 10.0 2
assign (resid 21 and name C4 )
(resid 21 and name C5 )
(resid 21 and name N7 )
(resid 8 and name N2 ) 10.0 180 10.0 2
assign (resid 21 and name N1 )
(resid 21 and name C6 )
(resid 21 and name N6 )
(resid 8 and name N3 ) 10.0 180 10.0 2
!
!A9-U20 - Very weak bp -
assign (resid 9 and name C5 )
(resid 9 and name C6 )
(resid 9 and name N1 )
(resid 20 and name N3 ) 30.0 180 5.0 2
assign (resid 9 and name C5 )
(resid 9 and name C6 )
(resid 9 and name N6 )
(resid 20 and name O4 ) 30.0 180 5.0 2
!A19-U10 regular A-U bp
assign (resid 19 and name C5 )
(resid 19 and name C6 )
(resid 19 and name N1 )
(resid 10 and name N3 ) 10.0 180 5.0 2
assign (resid 19 and name C5 )
(resid 19 and name C6 )
(resid 19 and name N6 )
(resid 10 and name O4 ) 10.0 180 5.0 2
!
!G11-C18
assign (resid 11 and name C5 )
(resid 11 and name C6 )
(resid 11 and name N1 )
(resid 18 and name N3 ) 5.0 180.0 5.0 2
assign (resid 11 and name C5 )
(resid 11 and name C6 )
(resid 11 and name O6 )
(resid 18 and name N4 ) 5.0 180.0 5.0 2
!G17-C12
assign (resid 17 and name C5 )
(resid 17 and name C6 )
(resid 17 and name N1 )
(resid 12 and name N3 ) 5.0 180.0 5.0 2
assign (resid 17 and name C5 )
(resid 17 and name C6 )
(resid 17 and name O6 )
(resid 12 and name N4 ) 5.0 180.0 5.0 2
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