NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
8838 |
1mxk   |
cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
!!FI bleomycin intramolecular NOEs
!for distances calculated using H5-H6 as reference
!errors: r <= 3 A lower bound 1.8A upper bound 1.1d
!errors: 3 A < r <= 3.5A lower bound 1.8A upper bound 1.2d
!errors: 3.5 A < r <= 4.5 A lower bound 1.8A upper bound 1.3d
!errors: r > 4.5 A lower bound 1.8A upper bound 1.4d
!for distances calculated using H5-MH as reference
!errors : r <= 3 A lower bound 1.8A upper bound 1.1d + 0.5 A
!errors: 3 A < r <= 3.5A lower bound 1.8A upper bound 1.2d + 0.5 A
!errors: 3.5 A < r <= 4.5 A lower bound 1.8A upper bound 1.3d + 0.5 A
!errors: r > 4.5 A lower bound 1.8A upper bound 1.4d + 0.5 A
!for distances of labile proton mutiply by 1.2 to its upper bound
assign (resid 21 and name H2 )(resid 21 and name HN3 ) 4.0 2.2 1.0
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
(resid 21 and name H2 ) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
(resid 21 and name HN36) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
(resid 21 and name H37 ) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
(resid 21 and name HN30) 4.0 2.2 1.5
assign (resid 21 and name H6)(resid 21 and name HN36 ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 21 and name H2 ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 21 and name H32*) 4.0 2.2 2.0
assign (resid 21 and name H28 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H14 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H31 ) 4.0 2.2 1.0
!assign (resid 21 and name H28 )(resid 21 and name HN8B) 4.0 2.2 1.0
!assign (resid 21 and name H28 )(resid 21 and name HN3 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name H38 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H6 ) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name H35*) 4.0 2.2 2.5
assign (resid 21 and name H37 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H13 )(resid 21 and name H14 ) 4.0 2.2 1.0
assign (resid 21 and name H13 )(resid 21 and name H15 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H15 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H19 ) 4.0 2.2 1.0
assign (resid 21 and name H15 )(resid 21 and name H19 ) 4.0 2.2 1.0
assign (resid 21 and name H17 )(resid 21 and name H18 ) 4.0 2.2 1.0
assign (resid 21 and name H18 )(resid 21 and name H19 ) 4.0 2.2 1.0
assign (resid 21 and name H20 )(resid 21 and name H21 ) 4.0 2.2 1.0
assign (resid 21 and name H21 )(resid 21 and name H22 ) 4.0 2.2 1.0
assign (resid 21 and name H21 )(resid 21 and name H23 ) 4.0 2.2 1.0
!assign (resid 21 and name H32*)(resid 21 and name H2 ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H31 ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H33 ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H34 ) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name H35*)(resid 21 and name H31 ) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name H32*) 4.0 2.2 2.0
assign (resid 21 and name H35*)(resid 21 and name H33 ) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name H34 ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 21 and name HN8A) 4.0 2.2 1.5
assign (resid 21 and name HN8A)(resid 21 and name HN8B) 4.0 2.2 1.0
!assign (resid 21 and name H28 )(resid 21 and name HN8A) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid 21 and name HN8B) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name HN30) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name HN30) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H35*)(resid 21 and name HN36) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name HN36) 4.0 2.2 1.4
assign (resid 21 and name H41A)(resid 21 and name HN40) 3.0 1.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H39*)(resid 21 and name HN40) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H32*)(resid 21 and name HN36) 4.0 2.2 1.5
assign (resid 21 and name HN49)(resid 21 and name H51*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name H29 ) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name H39*) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name H6 ) 3.0 1.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H29 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H37 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )
((resid 21 and name H3A ) or (resid 21 and name H3B )) 4.0 2.2 1.5
assign (resid 21 and name HOX )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name HOX )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H52A)(resid 21 and name H53*) 4.0 2.2 1.5
assign (resid 21 and name H52B)(resid 21 and name H53*) 4.0 2.2 1.5
assign (resid 21 and name H52B)(resid 21 and name H51*) 4.0 2.2 1.5
assign (resid 21 and name H52A)(resid 21 and name H51*) 4.0 2.2 1.5
!! DNA Contacts
assign (resid 21 and name H2 )(resid 17 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H2 )(resid 17 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid 4 and name h2 ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid 5 and name h1 ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid 5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid 5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid 5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid 5 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 6 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H44 )(resid 15 and name h1 ) 4.0 2.2 1.0
assign (resid 21 and name H41A)(resid 15 and name h1 ) 4.0 2.2 1.0
assign (resid 21 and name H41B)(resid 15 and name h1 ) 4.0 2.2 1.0
assign (resid 21 and name H51*)(resid 5 and name h1 ) 4.0 2.2 1.5
assign (resid 21 and name H51*)(resid 14 and name H8 ) 4.0 2.2 1.0
assign (resid 21 and name H51*)(resid 15 and name h1 ) 4.0 2.2 1.5
assign (resid 21 and name HN49)(resid 15 and name H8 ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid 6 and name HN' ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid 6 and name HN'') 3.0 1.2 1.0
assign (resid 21 and name H44 )(resid 6 and name H5 ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 15 and name H8 ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H2'') 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H3' ) 5.0 3.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H8 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 6 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 6 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 6 and name H2'') 4.0 2.2 1.0
! ...
remarks interresidue noes for f1_10_noe ggaagcttcc
!intrastrand NOEs
!for distances calculated using H5-H6 as reference
!for distances calculated using H5-MH as reference
remarks NOE classification:
remarks !strong=1.8-2.7 2.4 0.6 0.6
remarks !medium=1.8-4.0 3.0 1.2 1.0
remarks !weak= 1.8-5.0 4.0 2.2 1.0
remarks 0.5 A added to upper limits of distances involving methyl groups
!H1'-H2" 20 distances
!strand 1
assign (resid 1 and name h1') (resid 1 and name h2'') 2.4 0.6 0.6
assign (resid 2 and name h1') (resid 2 and name h2'') 2.4 0.6 0.6
assign (resid 3 and name h1') (resid 3 and name h2'') 2.4 0.6 0.6
assign (resid 4 and name h1') (resid 4 and name h2'') 2.4 0.6 0.6
assign (resid 5 and name h1') (resid 5 and name h2'') 2.4 0.6 0.6
assign (resid 6 and name h1') (resid 6 and name h2'') 2.4 0.6 0.6
assign (resid 7 and name h1') (resid 7 and name h2'') 2.4 0.6 0.6
assign (resid 8 and name h1') (resid 8 and name h2'') 2.4 0.6 0.6
assign (resid 9 and name h1') (resid 9 and name h2'') 2.4 0.6 0.6
assigh (resid 10 and name h1') (resid 10 and name h2'') 2.4 0.6 0.6
!strand 2
assign (resid 11 and name h1') (resid 11 and name h2'') 2.4 0.6 0.6
assign (resid 12 and name h1') (resid 12 and name h2'') 2.4 0.6 0.6
assign (resid 13 and name h1') (resid 13 and name h2'') 2.4 0.6 0.6
assign (resid 14 and name h1') (resid 14 and name h2'') 2.4 0.6 0.6
assign (resid 15 and name h1') (resid 15 and name h2'') 2.4 0.6 0.6
assign (resid 16 and name h1') (resid 16 and name h2'') 2.4 0.6 0.6
assign (resid 17 and name h1') (resid 17 and name h2'') 2.4 0.6 0.0
assign (resid 18 and name h1') (resid 18 and name h2'') 2.4 0.6 0.6
assign (resid 19 and name h1') (resid 19 and name h2'') 2.4 0.6 0.6
assign (resid 20 and name h1') (resid 20 and name h2'') 2.4 0.6 0.6
!h1'-H2': 20 distances:
!strand 1
assign (resid 1 and name h1') (resid 1 and name h2') 2.4 0.6 0.6
assign (resid 2 and name h1') (resid 2 and name h2') 2.4 0.6 0.6
assign (resid 3 and name h1') (resid 3 and name h2') 2.4 0.6 0.6
assign (resid 4 and name h1') (resid 4 and name h2') 2.4 0.6 0.6
assign (resid 5 and name h1') (resid 5 and name h2') 2.4 0.6 0.6
assign (resid 6 and name h1') (resid 6 and name h2') 2.4 0.6 0.6
assign (resid 7 and name h1') (resid 7 and name h2') 2.4 0.6 0.6
assign (resid 8 and name h1') (resid 8 and name h2') 2.4 0.6 0.6
assign (resid 9 and name h1') (resid 9 and name h2') 2.4 0.6 0.6
assign (resid 10 and name h1') (resid 10 and name h2') 2.4 0.6 0.6
!strand 2
assign (resid 11 and name h1') (resid 11 and name h2') 2.4 0.6 0.6
assign (resid 12 and name h1') (resid 12 and name h2') 2.4 0.6 0.6
assign (resid 13 and name h1') (resid 13 and name h2') 2.4 0.6 0.6
assign (resid 14 and name h1') (resid 14 and name h2') 2.4 0.6 0.6
assign (resid 15 and name h1') (resid 15 and name h2') 2.4 0.6 0.6
assign (resid 16 and name h1') (resid 16 and name h2') 2.4 0.6 0.6
assign (resid 17 and name h1') (resid 17 and name h2') 2.4 0.6 0.6
assign (resid 18 and name h1') (resid 18 and name h2') 2.4 0.6 0.6
assign (resid 19 and name h1') (resid 19 and name h2') 2.4 0.6 0.6
assign (resid 20 and name h1') (resid 20 and name h2') 2.4 0.6 0.6
!h1'-h3'
!strand 1
assign (resid 1 and name h1') (resid 1 and name h3') 3.0 0.5 1.0
assign (resid 2 and name h1') (resid 2 and name h3') 3.0 0.5 1.0
assign (resid 3 and name h1') (resid 3 and name h3') 3.0 0.5 1.0
assign (resid 4 and name h1') (resid 4 and name h3') 3.0 0.5 1.0
assign (resid 5 and name h1') (resid 5 and name h3') 3.0 0.5 1.0
assign (resid 6 and name h1') (resid 6 and name h3') 3.0 0.5 1.0
assign (resid 7 and name h1') (resid 7 and name h3') 3.0 0.5 1.0
assign (resid 8 and name h1') (resid 8 and name h3') 3.0 0.5 1.0
assign (resid 9 and name h1') (resid 9 and name h3') 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h3') 3.0 0.5 1.0
!strand 2
assign (resid 11 and name h1') (resid 11 and name h3') 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 12 and name h3') 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 13 and name h3') 3.0 0.5 1.0
assign (resid 14 and name h1') (resid 14 and name h3') 3.0 0.5 1.0
assign (resid 15 and name h1') (resid 15 and name h3') 3.0 0.5 1.0
assign (resid 16 and name h1') (resid 16 and name h3') 3.0 0.5 1.0
assign (resid 17 and name h1') (resid 17 and name h3') 3.0 0.5 1.0
assign (resid 18 and name h1') (resid 18 and name h3') 3.0 0.5 1.0
assign (resid 19 and name h1') (resid 19 and name h3') 3.0 0.5 1.0
assign (resid 20 and name h1') (resid 20 and name h3') 3.0 0.5 1.0
!h1' - h4'
assign (resid 2 and name h1') (resid 2 and name h4') 3.0 0.5 1.0
assign (resid 3 and name h1') (resid 3 and name h4') 3.0 0.5 1.0
assign (resid 4 and name h1') (resid 4 and name h4') 3.0 0.5 1.0
assign (resid 5 and name h1') (resid 5 and name h4') 3.0 0.5 1.0
assign (resid 6 and name h1') (resid 6 and name h4') 3.0 0.5 1.0
assign (resid 9 and name h1') (resid 9 and name h4') 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h4') 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 12 and name h4') 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 13 and name h4') 3.0 0.5 1.0
assign (resid 14 and name h1') (resid 14 and name h4') 3.0 0.5 1.0
assign (resid 15 and name h1') (resid 15 and name h4') 3.0 0.5 1.0
assign (resid 16 and name h1') (resid 16 and name h4') 3.0 0.5 1.0
!h1'-H6/H8 20 distances
!strand 1
assign (resid 1 and name h1') (resid 1 and name h8) 3.0 0.5 1.0
assign (resid 2 and name h1') (resid 2 and name h8) 3.0 0.5 1.0
assign (resid 3 and name h1') (resid 3 and name h8) 3.0 0.5 1.0
assign (resid 4 and name h1') (resid 4 and name h8) 3.0 0.5 1.0
assign (resid 5 and name h1') (resid 5 and name h8) 3.0 0.5 1.0
assign (resid 6 and name h1') (resid 6 and name h6) 3.0 0.5 1.0
assign (resid 7 and name h1') (resid 7 and name h6) 3.0 0.5 1.0
assign (resid 8 and name h1') (resid 8 and name h6) 3.0 0.5 1.0
assign (resid 9 and name h1') (resid 9 and name h6) 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h6) 3.0 0.5 1.0
!strand 2
assign (resid 11 and name h1') (resid 11 and name h8) 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 12 and name h8) 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 13 and name h8) 3.0 0.5 1.0
assign (resid 14 and name h1') (resid 14 and name h8) 3.0 0.5 1.5
assign (resid 15 and name h1') (resid 15 and name h8) 3.0 0.5 1.5
assign (resid 16 and name h1') (resid 16 and name h6) 3.0 0.5 1.0
assign (resid 17 and name h1') (resid 17 and name h6) 3.0 0.5 1.0
assign (resid 18 and name h1') (resid 18 and name h6) 3.0 0.5 1.0
assign (resid 19 and name h1') (resid 19 and name h6) 3.0 0.5 1.0
assign (resid 20 and name h1') (resid 20 and name h6) 3.0 0.5 1.0
!h3'-H6/H8 20 distances
!strand 1
assign (resid 1 and name h3') (resid 1 and name h8) 4.0 0.5 1.0
assign (resid 2 and name h3') (resid 2 and name h8) 4.0 0.5 1.0
assign (resid 3 and name h3') (resid 3 and name h8) 4.0 0.5 1.0
assign (resid 4 and name h3') (resid 4 and name h8) 4.0 0.5 1.0
assign (resid 5 and name h3') (resid 5 and name h8) 4.0 0.5 1.0
assign (resid 6 and name h3') (resid 6 and name h6) 4.0 0.5 1.0
assign (resid 7 and name h3') (resid 7 and name h6) 4.0 0.5 1.0
assign (resid 8 and name h3') (resid 8 and name h6) 4.0 0.5 1.0
assign (resid 9 and name h3') (resid 9 and name h6) 4.0 0.5 1.0
assign (resid 10 and name h3') (resid 10 and name h6) 3.0 0.5 1.0
!strand 2
assign (resid 11 and name h3') (resid 11 and name h8) 4.0 0.5 1.0
assign (resid 12 and name h3') (resid 12 and name h8) 4.0 0.5 1.0
assign (resid 13 and name h3') (resid 13 and name h8) 4.0 0.5 1.0
assign (resid 14 and name h3') (resid 14 and name h8) 4.0 0.5 1.0
assign (resid 15 and name h3') (resid 15 and name h8) 4.0 0.5 1.0
assign (resid 16 and name h3') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 17 and name h3') (resid 17 and name h6) 4.0 0.5 1.0
assign (resid 18 and name h3') (resid 18 and name h6) 4.0 0.5 1.0
assign (resid 19 and name h3') (resid 19 and name h6) 4.0 0.5 1.0
assign (resid 20 and name h3') (resid 20 and name h6) 3.0 0.5 1.0
!h4'-h6/h8
!strand 1
assign (resid 1 and name h4') (resid 1 and name h8) 4.0 0.5 1.0
assign (resid 2 and name h4') (resid 2 and name h8) 4.0 0.5 1.0
assign (resid 3 and name h4') (resid 3 and name h8) 4.0 0.5 1.0
assign (resid 4 and name h4') (resid 4 and name h8) 4.0 0.5 1.0
assign (resid 5 and name h4') (resid 5 and name h8) 4.0 0.5 1.0
assign (resid 6 and name h4') (resid 6 and name h6) 4.0 0.5 1.0
assign (resid 7 and name h4') (resid 7 and name h6) 4.0 0.5 1.0
assign (resid 8 and name h4') (resid 8 and name h6) 4.0 0.5 1.0
assign (resid 9 and name h4') (resid 9 and name h6) 4.0 0.5 1.0
assign (resid 10 and name h4') (resid 10 and name h6) 4.0 0.5 1.0
!strand 2
assign (resid 11 and name h4') (resid 11 and name h8) 4.0 0.5 1.0
assign (resid 12 and name h4') (resid 12 and name h8) 4.0 0.5 1.0
assign (resid 13 and name h4') (resid 13 and name h8) 4.0 0.5 1.0
assign (resid 14 and name h4') (resid 14 and name h8) 4.0 0.5 1.0
!assign (resid 15 and name h4') (resid 15 and name h8) 4.0 0.5 1.0
assign (resid 16 and name h4') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 17 and name h4') (resid 17 and name h6) 4.0 0.5 1.0
assign (resid 18 and name h4') (resid 18 and name h6) 4.0 0.5 1.0
assign (resid 19 and name h4') (resid 19 and name h6) 4.0 0.5 1.0
assign (resid 20 and name h4') (resid 20 and name h6) 4.0 0.5 1.0
!h2'-H8/h6 : 20 distances
!strand 1
assign (resid 1 and name h2') (resid 1 and name h8) 2.4 0.6 0.6
assign (resid 2 and name h2') (resid 2 and name h8) 2.4 0.6 0.6
assign (resid 3 and name h2') (resid 3 and name h8) 2.4 0.6 0.6
assign (resid 4 and name h2') (resid 4 and name h8) 2.4 0.6 0.6
assign (resid 5 and name h2') (resid 5 and name h8) 2.4 0.6 0.6
assign (resid 6 and name h2') (resid 6 and name h6) 2.4 0.6 0.6
assign (resid 7 and name h2') (resid 7 and name h6) 2.4 0.6 0.6
assign (resid 8 and name h2') (resid 8 and name h6) 2.4 0.6 0.6
assign (resid 9 and name h2') (resid 9 and name h6) 2.4 0.6 0.6
assign (resid 10 and name h2') (resid 10 and name h6) 4.0 0.5 1.0
!strand 2
assign (resid 11 and name h2') (resid 11 and name h8) 2.4 0.6 0.6
assign (resid 12 and name h2') (resid 12 and name h8) 2.4 0.6 0.6
assign (resid 13 and name h2') (resid 13 and name h8) 2.4 0.6 0.6
assign (resid 14 and name h2') (resid 14 and name h8) 2.4 0.6 0.6
assign (resid 15 and name h2') (resid 15 and name h8) 2.4 0.6 0.6
assign (resid 16 and name h2') (resid 16 and name h6) 2.4 0.6 0.6
assign (resid 17 and name h2') (resid 17 and name h6) 2.4 0.6 0.6
assign (resid 18 and name h2') (resid 18 and name h6) 2.4 0.6 0.6
assign (resid 19 and name h2') (resid 19 and name h6) 2.4 0.6 0.6
assign (resid 20 and name h2') (resid 20 and name h6) 4.0 0.5 1.0
!h2'' - h8/h6
assign (resid 2 and name h2'') (resid 2 and name h8) 3.0 0.5 1.0
assign (resid 3 and name h2'') (resid 3 and name h8) 3.0 0.5 1.0
assign (resid 4 and name h2'') (resid 4 and name h8) 3.0 0.5 1.0
assign (resid 5 and name h2'') (resid 5 and name h8) 3.0 0.5 1.0
assign (resid 6 and name h2'') (resid 6 and name h6) 3.0 0.5 1.0
assign (resid 7 and name h2'') (resid 7 and name h6) 3.0 0.5 1.0
assign (resid 8 and name h2'') (resid 8 and name h6) 3.0 0.5 1.0
assign (resid 9 and name h2'') (resid 9 and name h6) 3.0 0.5 1.0
assign (resid 12 and name h2'') (resid 12 and name h8) 3.0 0.5 1.0
assign (resid 13 and name h2'') (resid 13 and name h8) 3.0 0.5 1.0
assign (resid 14 and name h2'') (resid 14 and name h8) 3.0 0.5 1.0
assign (resid 15 and name h2'') (resid 15 and name h8) 3.0 0.5 1.0
assign (resid 16 and name h2'') (resid 16 and name h6) 3.0 0.5 1.0
assign (resid 17 and name h2'') (resid 17 and name h6) 3.0 0.5 1.0
assign (resid 18 and name h2'') (resid 18 and name h6) 3.0 0.5 1.0
assign (resid 19 and name h2'') (resid 19 and name h6) 3.0 0.5 1.0
!h2' - h2''
assign (resid 2 and name h2') (resid 2 and name h2'') 2.4 0.6 0.6
assign (resid 5 and name h2') (resid 5 and name h2'') 2.4 0.6 0.6
!h2'-H3' 12 distances
!strand 1
assign (resid 1 and name h2') (resid 1 and name h3') 2.4 0.6 0.6
assign (resid 2 and name h2') (resid 2 and name h3') 2.4 0.6 0.6
assign (resid 3 and name h2') (resid 3 and name h3') 2.4 0.6 0.6
assign (resid 4 and name h2') (resid 4 and name h3') 2.4 0.6 0.6
assign (resid 7 and name h2') (resid 7 and name h3') 2.4 0.6 0.6
assign (resid 8 and name h2') (resid 8 and name h3') 2.4 0.6 0.6
assign (resid 9 and name h2') (resid 9 and name h3') 2.4 0.6 0.6
assign (resid 10 and name h2') (resid 10 and name h3') 2.4 0.6 0.6
!strand 2
assign (resid 11 and name h2') (resid 11 and name h3') 2.4 0.6 0.6
assign (resid 12 and name h2') (resid 12 and name h3') 2.4 0.6 0.6
assign (resid 14 and name h2') (resid 14 and name h3') 2.4 0.6 0.6
assign (resid 18 and name h2') (resid 18 and name h3') 2.4 0.6 0.6
assign (resid 19 and name h2') (resid 19 and name h3') 2.4 0.6 0.6
assign (resid 20 and name h2') (resid 20 and name h3') 2.4 0.6 0.6
!H2''-h3' 6 distances
!strand 1
assign (resid 1 and name h2'') (resid 1 and name h3') 2.4 0.6 0.6
assign (resid 2 and name h2'') (resid 2 and name h3') 2.4 0.6 0.6
assign (resid 3 and name h2'') (resid 3 and name h3') 2.4 0.6 0.6
assign (resid 4 and name h2'') (resid 4 and name h3') 2.4 0.6 0.6
assign (resid 7 and name h2'') (resid 7 and name h3') 2.4 0.6 0.6
assign (resid 8 and name h2'') (resid 8 and name h3') 2.4 0.6 0.6
!strand 2
assign (resid 11 and name h2'') (resid 11 and name h3') 2.4 0.6 0.6
assign (resid 12 and name h2'') (resid 12 and name h3') 2.4 0.6 0.6
assign (resid 14 and name h2'') (resid 14 and name h3') 2.4 0.6 0.6
!h3' - h4'
assign (resid 3 and name h3') (resid 3 and name h4') 2.4 0.6 0.6
assign (resid 4 and name h3') (resid 4 and name h4') 2.4 0.6 0.6
assign (resid 5 and name h3') (resid 5 and name h4') 2.4 0.6 0.6
assign (resid 6 and name h3') (resid 6 and name h4') 2.4 0.6 0.6
assign (resid 7 and name h3') (resid 7 and name h4') 2.4 0.6 0.6
assign (resid 8 and name h3') (resid 8 and name h4') 2.4 0.6 0.6
assign (resid 12 and name h3') (resid 12 and name h4') 2.4 0.6 0.6
assign (resid 14 and name h3') (resid 14 and name h4') 2.4 0.6 0.6
assign (resid 16 and name h3') (resid 16 and name h4') 2.4 0.6 0.6
assign (resid 17 and name h3') (resid 17 and name h4') 2.4 0.6 0.6
!H6/H8 - MH 4 distances
assign (resid 7 and name h6) (resid 7 and name h5#) 3.0 0.5 1.5
assign (resid 8 and name h6) (resid 8 and name h5#) 3.0 0.5 1.5
!assign (resid 17 and name h6) (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 18 and name h6) (resid 18 and name h5#) 3.0 0.5 1.5
!H6 - H5
assign (resid 6 and name h6) (resid 6 and name h5) 2.4 0.6 0.6
assign (resid 9 and name h6) (resid 9 and name h5) 2.4 0.6 0.6
assign (resid 16 and name h6) (resid 16 and name h5) 2.4 0.6 0.6
assign (resid 19 and name h6) (resid 19 and name h5) 2.4 0.6 0.6
!h6/h8(i) - h6/h8(i+1)
assign (resid 2 and name h8) (resid 3 and name h8 ) 4.0 0.5 1.0
assign (resid 4 and name h8) (resid 5 and name h8 ) 4.0 0.5 1.0
!assign (resid 6 and name h6) (resid 7 and name h6 ) 4.0 0.5 1.0
assign (resid 12 and name h8) (resid 13 and name h8 ) 4.0 0.5 1.0
assign (resid 13 and name h8) (resid 14 and name h8 ) 4.0 0.5 1.0
!h1'(i)-H8/H6(i+1) 15 distances
!strand 1
assign (resid 2 and name h1') (resid 3 and name h8) 3.0 0.5 1.0
assign (resid 3 and name h1') (resid 4 and name h8) 3.0 0.5 1.0
assign (resid 5 and name h1') (resid 6 and name h6) 4.0 0.5 1.0
assign (resid 7 and name h1') (resid 8 and name h6) 3.0 0.5 1.0
assign (resid 8 and name h1') (resid 9 and name h6) 3.0 0.5 1.0
assign (resid 9 and name h1') (resid 10 and name h6) 3.0 0.5 1.0
!strand 2
assign (resid 11 and name h1') (resid 12 and name h8) 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 13 and name h8) 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 14 and name h8) 4.0 0.5 1.0
!assign (resid 14 and name h1') (resid 15 and name h8) 4.0 0.5 1.0
assign (resid 15 and name h1') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 16 and name h1') (resid 17 and name h6) 3.0 0.5 1.0
assign (resid 17 and name h1') (resid 18 and name h6) 3.0 0.5 1.0
assign (resid 18 and name h1') (resid 19 and name h6) 3.0 0.5 1.0
assign (resid 19 and name h1') (resid 20 and name h6) 3.0 0.5 1.0
!h1'(i)-h5(i+1)
assign (resid 8 and name h1') (resid 9 and name h5) 4.0 0.5 1.0
!h2'(i)-h6/h8(i+1) 8 distances
!strand 1
assign (resid 2 and name h2') (resid 3 and name h8) 3.0 0.5 1.0
assign (resid 3 and name h2') (resid 4 and name h8) 3.0 0.5 1.0
assign (resid 4 and name h2') (resid 5 and name h8) 3.0 0.5 1.0
assign (resid 5 and name h2') (resid 6 and name h6) 4.0 0.5 1.0
assign (resid 6 and name h2') (resid 7 and name h6) 4.0 0.5 1.0
assign (resid 8 and name h2') (resid 9 and name h6) 4.0 0.5 1.0
assign (resid 9 and name h2') (resid 10 and name h6) 4.0 0.5 1.0
!strand 2
assign (resid 12 and name h2') (resid 13 and name h8) 3.0 0.5 1.0
!H2''(i)-H8/h6(i+1) 4 distances
!strand 1
assign (resid 2 and name h2'') (resid 3 and name h8) 2.4 0.6 0.6
assign (resid 3 and name h2'') (resid 4 and name h8) 2.4 0.6 0.6
assign (resid 8 and name h2'') (resid 9 and name h6) 2.4 0.6 0.6
!strand 2
assign (resid 12 and name h2'') (resid 13 and name h8) 2.4 0.6 0.6
assign (resid 13 and name h2'') (resid 14 and name h8) 3.0 0.5 1.0
assign (resid 14 and name h2'') (resid 15 and name h8) 3.0 0.5 1.0
assign (resid 17 and name h2'') (resid 18 and name h6) 2.4 0.6 0.6
!h3'(i) - h8/h6(i+1)
assign (resid 2 and name h3') (resid 3 and name h8) 4.0 0.5 1.0
assign (resid 4 and name h3') (resid 5 and name h8) 4.0 0.5 1.0
assign (resid 8 and name h3') (resid 9 and name h6) 4.0 0.5 1.0
assign (resid 9 and name h3') (resid 10 and name h6) 4.0 0.5 1.0
assign (resid 12 and name h3') (resid 13 and name h8) 4.0 0.5 1.0
assign (resid 13 and name h3') (resid 14 and name h8) 4.0 0.5 1.0
assign (resid 14 and name h3') (resid 15 and name h8) 4.0 0.5 1.0
assign (resid 15 and name h3') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 16 and name h3') (resid 17 and name h6) 4.0 0.5 1.0
assign (resid 17 and name h3') (resid 18 and name h6) 4.0 0.5 1.0
assign (resid 18 and name h3') (resid 19 and name h6) 4.0 0.5 1.0
assign (resid 19 and name h3') (resid 20 and name h6) 3.0 0.5 1.0
!h2'(i) - MH(i+1)
assign (resid 6 and name h2') (resid 7 and name h5#) 3.0 0.5 1.5
assign (resid 7 and name h2') (resid 8 and name h5#) 3.0 0.5 1.5
assign (resid 16 and name h2') (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 17 and name h2') (resid 18 and name h5#) 3.0 0.5 1.5
!h2''(i) - MH(i+1)
assign (resid 6 and name h2'') (resid 7 and name h5#) 3.0 0.5 1.5
assign (resid 7 and name h2'') (resid 8 and name h5#) 3.0 0.5 1.5
assign (resid 16 and name h2'') (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 17 and name h2'') (resid 18 and name h5#) 3.0 0.5 1.5
!
!h5(i) - MH(i+1)
assign (resid 6 and name h5) (resid 7 and name h5#) 4.0 0.5 1.5
assign (resid 16 and name h5) (resid 17 and name h5#) 4.0 0.5 1.5
!H6/H8(i), MH(i+1)
assign (resid 6 and name h6) (resid 7 and name h5#) 3.0 0.5 1.5
assign (resid 7 and name h6) (resid 8 and name h5#) 3.0 0.5 1.5
assign (resid 16 and name h6) (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 17 and name h6) (resid 18 and name h5#) 3.0 0.5 1.5
!H6/H8(i), H5(i+1)
assign (resid 8 and name h6) (resid 9 and name h5) 4.0 0.5 1.0
assign (resid 18 and name h6) (resid 19 and name h5) 4.0 0.5 1.0
!labile protons
assign (resid 2 and name h1 ) (resid 19 and name hn' ) 4.0 0.5 1.0
assign (resid 2 and name h1 ) (resid 19 and name hn'') 2.4 0.6 1.0
assign (resid 3 and name h2 ) (resid 18 and name h3 ) 3.0 0.5 1.0
assign (resid 4 and name h2 ) (resid 17 and name h3 ) 3.0 0.5 1.0
assign (resid 5 and name h1 ) (resid 17 and name h3 ) 3.0 0.5 1.0
assign (resid 5 and name h1 ) (resid 16 and name hn' ) 3.0 0.5 1.0
assign (resid 5 and name h1 ) (resid 16 and name hn'') 2.4 0.6 0.6
assign (resid 5 and name h1 ) (resid 16 and name h5 ) 4.0 0.5 1.0
assign (resid 5 and name h1 ) (resid 15 and name h1 ) 3.0 0.5 1.0
assign (resid 5 and name h1 ) (resid 6 and name hn'') 2.4 0.6 0.6
assign (resid 5 and name hn' ) (resid 5 and name hn'') 2.4 0.6 0.6
assign (resid 6 and name hn'') (resid 15 and name h1 ) 2.4 0.6 0.6
assign (resid 6 and name hn' ) (resid 6 and name h5 ) 2.4 0.6 0.6
assign (resid 6 and name hn' ) (resid 6 and name hn'') 2.4 0.6 0.6
assign (resid 6 and name hn' ) (resid 15 and name h1 ) 3.0 0.5 1.0
assign (resid 6 and name h5 ) (resid 15 and name h1 ) 4.0 0.5 1.0
assign (resid 7 and name h3 ) (resid 14 and name h2 ) 3.0 0.5 1.0
assign (resid 8 and name h3 ) (resid 13 and name h2 ) 3.0 0.5 1.0
assign (resid 8 and name h3 ) (resid 14 and name h2 ) 3.0 0.5 1.0
assign (resid 8 and name h5# ) (resid 9 and name hn' ) 4.0 0.5 1.5
assign (resid 8 and name h5# ) (resid 9 and name hn'') 4.0 0.5 1.5
assign (resid 9 and name h5 ) (resid 9 and name hn' ) 2.4 0.6 0.6
assign (resid 9 and name h5 ) (resid 9 and name hn'') 3.0 0.5 1.0
assign (resid 9 and name hn' ) (resid 9 and name hn'') 2.4 0.6 0.6
assign (resid 15 and name h1 ) (resid 16 and name hn'') 3.0 1.2 1.0
assign (resid 16 and name h5 ) (resid 16 and name hn' ) 2.4 0.6 0.6
assign (resid 16 and name h5 ) (resid 16 and name hn'') 3.0 0.5 1.0
assign (resid 16 and name hn' ) (resid 16 and name hn'') 2.4 0.6 0.6
assign (resid 18 and name h5# ) (resid 19 and name hn'') 4.0 0.5 1.5
assign (resid 19 and name hn' ) (resid 19 and name hn'') 2.4 0.6 0.6
assign (resid 19 and name h5 ) (resid 19 and name hn' ) 2.4 0.6 0.6
assign (resid 19 and name h5 ) (resid 19 and name hn'') 3.0 0.5 1.0
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