NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
512164 |
2l7d   |
17351 | cing | 1-original | 5 | XPLOR/CNS | dipolar coupling |
! #DATA SEQUENCE CGCrGAATTCG CGCGCrGAATT CGCG
! #VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J D DD W
! #FORMAT %5d %6s %6s %5d %6s %6s %9.3f %9.3f %.2f
! #H1'-H2' sign is confirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 1 and name H2' ) -2.132 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H2' ) -2.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 3 and name H2' ) -2.542 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H2' ) 0.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 5 and name H2' ) -0.051 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 6 and name H2' ) 1.093 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H1' )
( resid 7 and name H2' ) -0.987 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 8 and name H2' ) 0.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 9 and name H2' ) -0.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 10 and name H2' ) 2.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H1' )
( resid 11 and name H2' ) -0.756 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H1' )
( resid 12 and name H2' ) -0.921 1.000 1.000
! #H1'-H2'' sign is confirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 1 and name H2'' ) -8.169 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H2'' ) -9.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 3 and name H2'' ) -7.99 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H2'' ) -4.700 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 5 and name H2'' ) -2.586 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 6 and name H2'' ) -3.819 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H1' )
! ( resid 7 and name H2'' ) -5.700 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 8 and name H2'' ) -6.400 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 9 and name H2'' ) -4.536 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 10 and name H2'' ) -5.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H1' )
( resid 11 and name H2'' ) -10.491 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H1' )
( resid 12 and name H2'' ) -10.724 1.000 1.000
! #H2'-H3' close to H20 sign is confirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H2' )
( resid 1 and name H3' ) 7.887 2.000 2.000
! # 2 GUA H2' 2 GUA H3' 6.400 2.000 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H2' )
( resid 3 and name H3' ) 7.457 1.000 1.000
! # 4 GUA H2' 4 GUA H3' 5.600 2.000 1.00 #ov
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H2' )
! ( resid 5 and name H3' ) 4.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2' )
! ( resid 6 and name H3' ) 4.000 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2' )
( resid 7 and name H3' ) 6.363 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2' )
( resid 8 and name H3' ) 9.733 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H2' )
( resid 9 and name H3' ) 10.43 1.000 1.000
! # 10 GUA H2' 10 GUA H3' 9.500 2.000 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H2' )
( resid 11 and name H3' ) 8.244 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H2' )
( resid 12 and name H3' ) 8.083 2.000 2.000
! #H2''-H3' close to H20, sign is ok
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H2'' )
( resid 1 and name H3' ) 2.338 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H2'' )
! ( resid 2 and name H3' ) 3.700 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H2'' )
! ( resid 3 and name H3' ) 2.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H2'' )
( resid 5 and name H3' ) 0.655 4.000 4.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2'' )
! ( resid 6 and name H3' ) 0.000 4.000 4.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H2'' )
! ( resid 7 and name H3' ) -1.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H2'' )
! ( resid 8 and name H3' ) 0.000 4.000 4.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H2'' )
! ( resid 9 and name H3' ) 2.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H2'' )
( resid 11 and name H3' ) 4.402 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H2'' )
( resid 12 and name H3' ) 4.215 2.000 2.000
! #H2'-H2'', sign is comfirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H2' )
( resid 1 and name H2'' ) 5.958 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H2' )
! ( resid 3 and name H2'' ) 7.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H2' )
( resid 5 and name H2'' ) 7.132 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2' )
! ( resid 6 and name H2'' ) 14.500 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H2' )
! ( resid 7 and name H2'' ) 14.400 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2' )
( resid 8 and name H2'' ) 3.055 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H2' )
( resid 9 and name H2'' ) -3.835 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H2' )
( resid 11 and name H2'' ) 7.027 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 12 and name H2' )
! ( resid 12 and name H2'' ) 8.500 1.000 1.000
! #H5-H6, sign is affirmative
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H5 )
( resid 1 and name H6 ) 5.734 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H5 )
( resid 3 and name H6 ) 5.576 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H5 )
( resid 9 and name H6 ) 5.947 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H5 )
( resid 11 and name H6 ) 5.305 1.000 1.000
! #H1'(i)-H5'(i+1), perpendicular to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 1 and name H1' )
! ( resid 2 and name H5' ) 1.900 1.000 1.000
! # 2 GUA H1' 3 CYT H5' 4.800 6.800 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 4 and name H5' ) 1.435 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 5 and name H5' ) 3.200 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H1' )
! ( resid 6 and name H5' ) 3.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 7 and name H5' ) 3.288 1.000 1.000
! # 7 THY H1' 8 THY H5' 4.800 6.800 1.00 #ov
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 9 and name H5' ) 1.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 10 and name H5' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 11 and name H5' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H1' )
! ( resid 12 and name H5' ) 0.000 2.000 2.000
! #H1'-H4', perpendicular to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 1 and name H1' )
! ( resid 1 and name H4' ) 1.800 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 3 and name H4' ) 1.62 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H1' )
! ( resid 5 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H1' )
! ( resid 6 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H1' )
! ( resid 7 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 8 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 9 and name H4' ) 2.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 10 and name H4' ) 1.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H1' )
( resid 11 and name H4' ) 3.014 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H1' )
( resid 12 and name H4' ) 2.084 1.000 1.000
! #H1'(i)-H6/8(i), perpendicular to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 1 and name H1' )
! ( resid 1 and name H6 ) 2.200 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H8 ) 1.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H1' )
! ( resid 3 and name H6 ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H8 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 5 and name H8 ) 1.121 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H1' )
! ( resid 6 and name H8 ) 2.000 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H1' )
( resid 7 and name H6 ) 2.24 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 8 and name H6 ) 1.928 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 10 and name H8 ) 1.241 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H1' )
( resid 11 and name H6 ) 1.946 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H1' )
( resid 12 and name H8 ) 1.116 1.000 1.000
! #H4'-H3', parallal to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H4' )
! ( resid 2 and name H3' ) -7.900 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H4' )
! ( resid 3 and name H3' ) -4.400 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H4' )
! ( resid 4 and name H3' ) -6.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H4' )
! ( resid 5 and name H3' ) -6.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H4' )
! ( resid 6 and name H3' ) -3.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H4' )
! ( resid 7 and name H3' ) -4.500 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H4' )
! ( resid 8 and name H3' ) -3.200 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H4' )
! ( resid 9 and name H3' ) -3.800 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H4' )
! ( resid 10 and name H3' ) -2.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H4' )
! ( resid 11 and name H3' ) -4.400 2.000 2.000
! #H2 related, parallal to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H2 )
! ( resid 6 and name H2 ) -2.900 1.000 1.000
! #H5 related, parallal to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 3 and name H5 ) -2.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H8 )
! ( resid 3 and name H5 ) -1.800 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 9 and name H5 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H6 )
( resid 9 and name H5 ) -3.981 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 11 and name H5 ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H8 )
! ( resid 11 and name H5 ) -2.800 1.000 1.000
! #methyl related, methyls are splitted by different methyl H D.
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2' )
( resid 7 and name H5# ) -6.457 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2' )
( resid 8 and name H5# ) -6.908 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H6 )
( resid 7 and name H5# ) 3.981 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H6 )
( resid 8 and name H5# ) 4.134 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H8 )
( resid 7 and name H5# ) -5.228 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H6 )
( resid 8 and name H5# ) -5.019 20.000 20.000
! #H1'(i)-H6/8(i+1), always very paralla to the axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 2 and name H8 ) -2.202 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 3 and name H6 ) -4.073 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H1' )
! ( resid 4 and name H8 ) -2.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 5 and name H8 ) -5.000 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H1' )
! ( resid 6 and name H8 ) -5.700 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H1' )
! ( resid 7 and name H6 ) -4.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H1' )
( resid 8 and name H6 ) -3.136 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 9 and name H6 ) -3.171 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 10 and name H8 ) -3.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 11 and name H6 ) -3.908 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H1' )
( resid 12 and name H8 ) -2.149 1.000 1.000
! #H5''-H3', parallal to the axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H5'' )
! ( resid 2 and name H3' ) -7.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H5'' )
! ( resid 4 and name H3' ) -9.300 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H5'' )
! ( resid 5 and name H3' ) -8.700 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H5'' )
! ( resid 6 and name H3' ) -8.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H5'' )
! ( resid 8 and name H3' ) -10.200 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H5'' )
! ( resid 10 and name H3' ) -9.500 1.000 1.000
! #H5'-H3', parallal to the axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H5' )
! ( resid 2 and name H3' ) -3.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H5' )
! ( resid 4 and name H3' ) -3.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H5' )
! ( resid 5 and name H3' ) -1.900 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H5' )
! ( resid 6 and name H3' ) -4.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H5' )
! ( resid 8 and name H3' ) -3.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H5' )
! ( resid 10 and name H3' ) -2.200 1.000 1.000
! #------------------------------------------------------------------
! # 2nd strand
! #------------------------------------------------------------------
! #H1'-H2' sign is confirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H1' )
( resid 13 and name H2' ) -2.132 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H2' ) -2.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H1' )
( resid 15 and name H2' ) -2.542 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H2' ) 0.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H1' )
( resid 17 and name H2' ) -0.051 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 18 and name H1' )
( resid 18 and name H2' ) 1.093 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H1' )
( resid 19 and name H2' ) -0.987 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 8 and name H2' ) 0.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 9 and name H2' ) -0.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 10 and name H2' ) 2.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H1' )
( resid 23 and name H2' ) -0.756 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 24 and name H1' )
( resid 24 and name H2' ) -0.921 1.000 1.000
! #H1'-H2'' sign is confirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H1' )
( resid 13 and name H2'' ) -8.169 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H2'' ) -9.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H1' )
( resid 15 and name H2'' ) -7.990 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H2'' ) -4.700 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H1' )
( resid 17 and name H2'' ) -2.586 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 18 and name H1' )
( resid 18 and name H2'' ) -3.819 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H1' )
! ( resid 7 and name H2'' ) -5.700 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 8 and name H2'' ) -6.400 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 21 and name H1' )
( resid 21 and name H2'' ) -4.536 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 10 and name H2'' ) -5.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H1' )
( resid 23 and name H2'' ) -10.491 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 24 and name H1' )
( resid 24 and name H2'' ) -10.724 1.000 1.000
! #H2'-H3' close to H20 sign is confirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H2' )
( resid 13 and name H3' ) 7.887 2.000 2.000
! # 2 GUA H2' 2 GUA H3' 6.400 2.000 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H2' )
( resid 15 and name H3' ) 7.457 1.000 1.000
! # 4 GUA H2' 4 GUA H3' 5.600 2.000 1.00 #ov
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H2' )
! ( resid 5 and name H3' ) 4.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2' )
! ( resid 6 and name H3' ) 4.000 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H2' )
( resid 19 and name H3' ) 6.363 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 20 and name H2' )
( resid 20 and name H3' ) 9.733 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 21 and name H2' )
( resid 21 and name H3' ) 10.430 1.000 1.000
! # 10 GUA H2' 10 GUA H3' 9.500 2.000 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H2' )
( resid 23 and name H3' ) 8.244 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 24 and name H2' )
( resid 24 and name H3' ) 8.083 2.000 2.000
! #H2''-H3' close to H20, sign is ok
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H2'' )
( resid 13 and name H3' ) 2.338 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H2'' )
! ( resid 2 and name H3' ) 3.700 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H2'' )
! ( resid 3 and name H3' ) 2.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H2'' )
( resid 17 and name H3' ) 0.655 4.000 4.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2'' )
! ( resid 6 and name H3' ) 0.000 4.000 4.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H2'' )
! ( resid 7 and name H3' ) -1.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H2'' )
! ( resid 8 and name H3' ) 0.000 4.000 4.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H2'' )
! ( resid 9 and name H3' ) 2.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H2'' )
( resid 23 and name H3' ) 4.402 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 24 and name H2'' )
( resid 24 and name H3' ) 4.215 2.000 2.000
! #H2'-H2'', sign is comfirmed
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H2' )
( resid 13 and name H2'' ) 5.958 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H2' )
! ( resid 3 and name H2'' ) 7.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H2' )
( resid 17 and name H2'' ) 7.132 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2' )
! ( resid 6 and name H2'' ) 14.500 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H2' )
! ( resid 7 and name H2'' ) 14.400 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 20 and name H2' )
( resid 20 and name H2'' ) 3.055 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 21 and name H2' )
( resid 21 and name H2'' ) -3.835 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H2' )
( resid 23 and name H2'' ) 7.027 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 12 and name H2' )
! ( resid 12 and name H2'' ) 8.500 1.000 1.000
! #H5-H6, sign is affirmative
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H5 )
( resid 13 and name H6 ) 5.734 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H5 )
( resid 15 and name H6 ) 5.576 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 21 and name H5 )
( resid 21 and name H6 ) 5.947 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H5 )
( resid 23 and name H6 ) 5.305 1.000 1.000
! #H1'(i)-H5'(i+1), perpendicular to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 1 and name H1' )
! ( resid 2 and name H5' ) 1.900 1.000 1.000
! # 2 GUA H1' 3 CYT H5' 4.800 6.800 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H1' )
( resid 16 and name H5' ) 1.435 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 5 and name H5' ) 3.200 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H1' )
! ( resid 6 and name H5' ) 3.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 18 and name H1' )
( resid 19 and name H5' ) 3.288 1.000 1.000
! # 7 THY H1' 8 THY H5' 4.800 6.800 1.00 #ov
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 9 and name H5' ) 1.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 10 and name H5' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 11 and name H5' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H1' )
! ( resid 12 and name H5' ) 0.000 2.000 2.000
! #H1'-H4', perpendicular to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 1 and name H1' )
! ( resid 1 and name H4' ) 1.800 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H1' )
( resid 15 and name H4' ) 1.620 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H1' )
! ( resid 5 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H1' )
! ( resid 6 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H1' )
! ( resid 7 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 8 and name H4' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 9 and name H4' ) 2.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 10 and name H4' ) 1.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H1' )
( resid 23 and name H4' ) 3.014 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 24 and name H1' )
( resid 24 and name H4' ) 2.084 1.000 1.000
! #H1'(i)-H6/8(i), perpendicular to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 1 and name H1' )
! ( resid 1 and name H6 ) 2.200 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 2 and name H8 ) 1.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H1' )
! ( resid 3 and name H6 ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 4 and name H8 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H1' )
( resid 17 and name H8 ) 1.121 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H1' )
! ( resid 6 and name H8 ) 2.000 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H1' )
( resid 19 and name H6 ) 2.240 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 20 and name H1' )
( resid 20 and name H6 ) 1.928 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 22 and name H1' )
( resid 22 and name H8 ) 1.241 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H1' )
( resid 23 and name H6 ) 1.946 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 24 and name H1' )
( resid 24 and name H8 ) 1.116 1.000 1.000
! #H4'-H3', parallal to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H4' )
! ( resid 2 and name H3' ) -7.900 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H4' )
! ( resid 3 and name H3' ) -4.400 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H4' )
! ( resid 4 and name H3' ) -6.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H4' )
! ( resid 5 and name H3' ) -6.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H4' )
! ( resid 6 and name H3' ) -3.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 7 and name H4' )
! ( resid 7 and name H3' ) -4.500 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H4' )
! ( resid 8 and name H3' ) -3.200 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H4' )
! ( resid 9 and name H3' ) -3.800 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H4' )
! ( resid 10 and name H3' ) -2.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H4' )
! ( resid 11 and name H3' ) -4.400 2.000 2.000
! #H2 related, parallal to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H2 )
! ( resid 6 and name H2 ) -2.900 1.000 1.000
! #H5 related, parallal to the helical axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H1' )
! ( resid 3 and name H5 ) -2.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H8 )
! ( resid 3 and name H5 ) -1.800 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H1' )
! ( resid 9 and name H5 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 20 and name H6 )
( resid 21 and name H5 ) -3.981 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H1' )
! ( resid 11 and name H5 ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H8 )
! ( resid 11 and name H5 ) -2.800 1.000 1.000
! #methyl related, methyls are splitted by different methyl H D.
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 18 and name H2' )
( resid 19 and name H5# ) -6.457 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H2' )
( resid 20 and name H5# ) -6.908 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H6 )
( resid 19 and name H5# ) 3.981 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 20 and name H6 )
( resid 20 and name H5# ) 4.134 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 18 and name H8 )
( resid 19 and name H5# ) -5.228 20.000 20.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H6 )
( resid 20 and name H5# ) -5.019 20.000 20.000
! #H1'(i)-H6/8(i+1), always very paralla to the axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H1' )
( resid 14 and name H8 ) -2.202 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 14 and name H1' )
( resid 15 and name H6 ) -4.073 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H1' )
! ( resid 4 and name H8 ) -2.500 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H1' )
! ( resid 5 and name H8 ) -5.000 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H1' )
! ( resid 6 and name H8 ) -5.700 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H1' )
! ( resid 7 and name H6 ) -4.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H1' )
( resid 20 and name H6 ) -3.136 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 20 and name H1' )
( resid 21 and name H6 ) -3.171 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H1' )
! ( resid 10 and name H8 ) -3.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 22 and name H1' )
( resid 23 and name H6 ) -3.908 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H1' )
( resid 24 and name H8 ) -2.149 1.000 1.000
! #H5''-H3', parallal to the axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H5'' )
! ( resid 2 and name H3' ) -7.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H5'' )
! ( resid 4 and name H3' ) -9.300 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H5'' )
! ( resid 5 and name H3' ) -8.700 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H5'' )
! ( resid 6 and name H3' ) -8.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H5'' )
! ( resid 8 and name H3' ) -10.200 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H5'' )
! ( resid 10 and name H3' ) -9.500 1.000 1.000
! #H5'-H3', parallal to the axis
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H5' )
! ( resid 2 and name H3' ) -3.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H5' )
! ( resid 4 and name H3' ) -3.100 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 5 and name H5' )
! ( resid 5 and name H3' ) -1.900 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H5' )
! ( resid 6 and name H3' ) -4.400 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H5' )
! ( resid 8 and name H3' ) -3.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H5' )
! ( resid 10 and name H3' ) -2.200 1.000 1.000
! #DATA SEQUENCE CGCrGAATTCG CGCGCrGAATT CGCG
! #VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J D DD W
! #FORMAT %5d %6s %6s %5d %6s %6s %9.3f %9.3f %.2f
! #------------------------------------------------------------------
! # 1st strand
! #------------------------------------------------------------------
! #not sure about the signs
! #H6/8-H2'
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H6 )
( resid 1 and name H2' ) 3.567 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H8 )
! ( resid 2 and name H2' ) 7.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H6 )
( resid 3 and name H2' ) 5.706 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H8 )
! ( resid 4 and name H2' ) 8.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H8 )
( resid 5 and name H2' ) 5.181 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H8 )
( resid 6 and name H2' ) 5.873 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H6 )
( resid 7 and name H2' ) 2.267 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H6 )
! ( resid 8 and name H2' ) 2.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H6 )
! ( resid 9 and name H2' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H8 )
! ( resid 10 and name H2' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H6 )
( resid 11 and name H2' ) -2.826 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 12 and name H8 )
! ( resid 12 and name H2' ) -3.300 1.000 1.000
! #H6/8-H2''
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H6 )
( resid 1 and name H2'' ) 1.436 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H8 )
! ( resid 2 and name H2'' ) 2.300 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H6 )
! ( resid 3 and name H2'' ) 1.800 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H8 )
! ( resid 4 and name H2'' ) 2.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H8 )
( resid 5 and name H2'' ) 1.764 1.000 1.000
! # 5 ADE H8 5 ADE H2'' 0.000 8.700 1.00 #ov
! # 6 ADE H8 6 ADE H2'' 0.000 4.000 1.00 #p.ov
! # 7 THY H6 7 THY H2'' 0.000 5.600 1.00 #ov
! # 8 THY H6 8 THY H2'' 0.000 4.000 1.00 #p.ov
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H6 )
! ( resid 9 and name H2'' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H8 )
! ( resid 10 and name H2'' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H6 )
! ( resid 11 and name H2'' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H8 )
( resid 12 and name H2'' ) 2.148 2.000 2.000
! #H2'(i)-H6/8(i+1) SIGN??????????????
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H2' )
( resid 2 and name H8 ) -3.250 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H2' )
! ( resid 3 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H2' )
( resid 4 and name H8 ) -3.159 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H2' )
( resid 5 and name H8 ) -2.557 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2' )
! ( resid 7 and name H6 ) -3.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2' )
( resid 8 and name H6 ) -4.389 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H2' )
! ( resid 9 and name H6 ) -5.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H2' )
( resid 10 and name H8 ) -4.591 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H2' )
! ( resid 11 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H2' )
( resid 12 and name H8 ) -3.062 1.000 1.000
! #H2''(i)-H6/8(i+1) SIGN??????????????
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H2'' )
( resid 2 and name H8 ) -3.001 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H2'' )
! ( resid 3 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H2'' )
( resid 4 and name H8 ) -3.915 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H2'' )
! ( resid 5 and name H8 ) -1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H2'' )
( resid 6 and name H8 ) -5.364 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2'' )
( resid 7 and name H6 ) -7.362 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2'' )
( resid 8 and name H6 ) -10.900 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H2'' )
! ( resid 9 and name H6 ) -7.268 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H2'' )
( resid 10 and name H8 ) -3.874 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H2'' )
! ( resid 11 and name H6 ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H2'' )
! ( resid 12 and name H8 ) -2.700 1.000 1.000
! #------------------------------------------------------------------
! # 2nd strand
! #------------------------------------------------------------------
! #not sure about the signs
! #H6/8-H2'
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H6 )
( resid 13 and name H2' ) 3.567 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H8 )
! ( resid 2 and name H2' ) 7.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H6 )
( resid 15 and name H2' ) 5.706 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H8 )
! ( resid 4 and name H2' ) 8.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H8 )
( resid 17 and name H2' ) 5.181 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 18 and name H8 )
( resid 18 and name H2' ) 5.873 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H6 )
( resid 19 and name H2' ) 2.267 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H6 )
! ( resid 8 and name H2' ) 2.600 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H6 )
! ( resid 9 and name H2' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H8 )
! ( resid 10 and name H2' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H6 )
( resid 23 and name H2' ) -2.826 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 12 and name H8 )
! ( resid 12 and name H2' ) -3.300 1.000 1.000
! #H6/8-H2''
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H6 )
( resid 13 and name H2'' ) 1.436 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H8 )
! ( resid 2 and name H2'' ) 2.300 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 3 and name H6 )
! ( resid 3 and name H2'' ) 1.800 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H8 )
! ( resid 4 and name H2'' ) 2.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H8 )
( resid 17 and name H2'' ) 1.764 1.000 1.000
! # 5 ADE H8 5 ADE H2'' 0.000 8.700 1.00 #ov
! # 6 ADE H8 6 ADE H2'' 0.000 4.000 1.00 #p.ov
! # 7 THY H6 7 THY H2'' 0.000 5.600 1.00 #ov
! # 8 THY H6 8 THY H2'' 0.000 4.000 1.00 #p.ov
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 9 and name H6 )
! ( resid 9 and name H2'' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H8 )
! ( resid 10 and name H2'' ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H6 )
! ( resid 11 and name H2'' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 24 and name H8 )
( resid 24 and name H2'' ) 2.148 2.000 2.000
! #H2'(i)-H6/8(i+1) SIGN??????????????
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H2' )
( resid 14 and name H8 ) -3.250 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H2' )
! ( resid 3 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H2' )
( resid 16 and name H8 ) -3.159 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 16 and name H2' )
( resid 17 and name H8 ) -2.557 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 6 and name H2' )
! ( resid 7 and name H6 ) -3.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H2' )
( resid 20 and name H6 ) -4.389 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H2' )
! ( resid 9 and name H6 ) -5.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 21 and name H2' )
( resid 22 and name H8 ) -4.591 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H2' )
! ( resid 11 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 23 and name H2' )
( resid 24 and name H8 ) -3.062 1.000 1.000
! #H2''(i)-H6/8(i+1) SIGN??????????????
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 13 and name H2'' )
( resid 14 and name H8 ) -3.001 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 2 and name H2'' )
! ( resid 3 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 15 and name H2'' )
( resid 16 and name H8 ) -3.915 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 4 and name H2'' )
! ( resid 5 and name H8 ) -1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 17 and name H2'' )
( resid 18 and name H8 ) -5.364 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 18 and name H2'' )
( resid 19 and name H6 ) -7.362 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 19 and name H2'' )
( resid 20 and name H6 ) -10.900 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 8 and name H2'' )
! ( resid 9 and name H6 ) -7.268 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 21 and name H2'' )
( resid 22 and name H8 ) -3.874 1.000 1.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 10 and name H2'' )
! ( resid 11 and name H6 ) 0.000 2.000 2.000
!assign ( resid 501 and name OO )
! ( resid 501 and name Z )
! ( resid 501 and name X )
! ( resid 501 and name Y )
! ( resid 11 and name H2'' )
! ( resid 12 and name H8 ) -2.700 1.000 1.000
Contact the webmaster for help, if required. Sunday, June 9, 2024 7:40:00 AM GMT (wattos1)