NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type subtype subsubtype

8749 1mtg 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 H2  )(resid 21 and name H6 ) 4.0 2.2 1.0
assign (resid 21 and name H2  )(resid 21 and name H29 ) 4.0 1.2 1.0
!assign (resid 21 and name H2  )((resid 21 and name H41A ) or (resid 21 and name H41B )) 4.0 2.2 1.0
assign (resid 21 and name HN2a )(resid 21 and name H17 ) 4.0 2.2 1.0
assign (resid 21 and name HN2b )(resid 21 and name H17 ) 4.0 2.2 1.0
!assign (resid 21 and name HN2a )(resid 21 and name H29 ) 4.0 2.2 1.0
!assign (resid 21 and name HN2b)(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 21 and name H3A )(resid 21 and name H6 ) 4.0 2.2 1.0
assign (resid 21 and name H3B )(resid 21 and name H6 ) 4.0 2.2 1.0
assign (resid 21 and name H3A )(resid 21 and name H29) 4.0 2.2 1.0
assign (resid 21 and name H3B )(resid 21 and name H29) 4.0 2.2 1.0
assign ((resid 21 and name H3A) or (resid 21 and name H3B )) (resid 21 and name HN36) 4.0 2.2 1.0
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))((resid 21 and name H5A ) or (resid 21 and name H5B)) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B )) (resid 21 and name H41*) 4.0 2.2 1.5
assign (resid 21 and name HN3 )(resid 21 and name H29 ) 4.0 2.2 1.0
assign (resid 21 and name HN3 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name HN3 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HN3 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name HN3 )(resid 21 and name H6  ) 4.0 2.2 1.0
assign ((resid 21 and name H5A) or (resid 21 and name H5B))(resid 21 and name H42*) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name H29 ) 4.0 2.2 1.0
!assign (resid 21 and name H6  )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name H41*) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid 21 and name H11*) 4.0 2.2 1.5
assign (resid 21 and name HN8B)(resid 21 and name H11*) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 21 and name H32*) 4.0 1.2 1.5
assign (resid 21 and name H13 )(resid 21 and name H17 ) 4.0 1.2 1.0
assign (resid 21 and name H13 )(resid 21 and name H28 ) 4.0 2.2 1.0
assign (resid 21 and name H13 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H13 )(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name H13 )(resid 21 and name H35*) 4.0 1.2 1.5
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 H17 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H28 ) 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 H14 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H14 )(resid 21 and name H34 ) 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 H15 )(resid 21 and name H17 ) 4.0 2.2 1.0
assign (resid 21 and name H15 )(resid 21 and name H18 ) 4.0 2.2 1.0
assign (resid 21 and name H15 )(resid 21 and name H28 ) 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 H28 )(resid 21 and name H17 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H29 ) 4.0 2.2 1.0
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 H31 ) 4.0 1.2 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 HN30) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H35*) 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 H29 )(resid 21 and name H37 ) 4.0 2.2 1.0
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 HO38) 4.0 2.2 1.0
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 HN40) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name HN30)(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name HN30)(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name H35*) 4.0 2.2 1.5
!assign (resid 21 and name H31 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HOX ) 4.0 2.2 1.0
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 HO33) 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 H32*)(resid 21 and name H35*) 4.0 2.2 1.5
!assign (resid 21 and name H32*)(resid 21 and name HN36) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name HOX ) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HOX ) 4.0 2.2 1.0
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 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 HN36) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H37 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name H38 ) 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 H34 )(resid 21 and name HOX ) 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 H35*)(resid 21 and name H37 ) 4.0 1.2 1.5
assign (resid 21 and name H35*)(resid 21 and name H38 ) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name HOX ) 4.0 2.2 1.5
assign (resid 21 and name HN36)(resid 21 and name H38 ) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid 21 and name HO38) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name HN36)(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H37 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name H41*) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name HOX ) 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 HOX ) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name HO38)(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H39*)(resid 21 and name HN40) 4.0 2.2 1.5
assign (resid 21 and name HN40)(resid 21 and name H42A) 4.0 2.2 1.0
assign (resid 21 and name HN40)(resid 21 and name H42B) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid 21 and name H52A) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid 21 and name H52B) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid 21 and name H53*) 4.0 2.2 1.0
assign (resid 21 and name H51*)(resid 21 and name H53*) 4.0 2.2 2.2

!! DNA Contacts

assign (resid 21 and name H2  )(resid 11 and name h1' ) 4.0 2.2 1.0
!assign (resid 21 and name H2  )(resid 11 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name H3A )(resid 11 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H3B )(resid 11 and name h1' ) 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 3 and name h1   ) 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 3 and name hn'') 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 11 and name h1' ) 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 3 and name hn'' ) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid  4 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  2 and name h2  ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  3 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  3 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  3 and name h4' ) 4.0 2.2 1.0
!assign (resid 21 and name HN8B)(resid  3 and name hn'') 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid  3 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid  3 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid  3 and name h1' ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid  3 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid  4 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name HN30)(resid  4 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name H32*)(resid  4 and name h1' ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid  4 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid  4 and name h5' ) 4.0 2.2 1.5
!assign (resid 21 and name HO33)(resid  4 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid  4 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid  5 and name h1' ) 4.0 2.2 1.0
!assign (resid 21 and name H41*)(resid  4 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H41*)(resid  4 and name h2' ) 4.0 2.2 1.0
!assign (resid 21 and name H41*)(resid  4 and name h2'') 4.0 2.2 1.0
!assign (resid 21 and name H41*)(resid  5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H41A)(resid  9 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name H41B)(resid  9 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid  9 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  4 and name HN' ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  4 and name HN'') 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  4 and name H5  ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  5 and name H5# ) 4.0 2.2 1.5
assign (resid 21 and name H44 )(resid  9 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  9 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H2'') 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H3' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H8  ) 4.0 2.2 1.0
!assign (resid 21 and name H51*)(resid  8 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  4 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  4 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  4 and name H2'') 4.0 2.2 1.0
!assign (resid 21 and name HOX )(resid  4 and name H4' ) 4.0 2.2 1.0
! ...

remarks interresidue noes for f1_6_noe gagctc
set echo=on end
set wrnlev=5 end

!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

!strand 2
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
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


!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

!strand 2
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
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

!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

!strand 2
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
!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


!h1' - h4'

!assign (resid  1 and name h1') (resid  1 and name h4') 3.0 0.5 1.0
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  7 and name h1') (resid  7 and name h4') 3.0 0.5 1.0
!assign (resid  8 and name h1') (resid  8 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 11 and name h1') (resid 11 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


!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 h6) 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  5 and name h6) 3.0 0.5 1.0
assign (resid  6 and name h1') (resid  6 and name h6) 3.0 0.5 1.0

!strand 2
assign (resid  7 and name h1') (resid  7 and name h8) 3.0 0.5 1.0
assign (resid  8 and name h1') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  9 and name h1') (resid  9 and name h8) 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h1') (resid 11 and name h6) 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 12 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 h6) 4.0 0.5 1.0
!assign (resid  5 and name h3') (resid  5 and name h6) 4.0 0.5 1.0
assign (resid  6 and name h3') (resid  6 and name h6) 4.0 0.5 1.0

!strand 2
assign (resid  7 and name h3') (resid  7 and name h8) 4.0 0.5 1.0
assign (resid  8 and name h3') (resid  8 and name h8) 4.0 0.5 1.0
!assign (resid  9 and name h3') (resid  9 and name h8) 4.0 0.5 1.0
assign (resid 10 and name h3') (resid 10 and name h6) 3.0 0.5 1.0
!assign (resid 11 and name h3') (resid 11 and name h6) 4.0 0.5 1.0
assign (resid 12 and name h3') (resid 12 and name h6) 4.0 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 h6) 4.0 0.5 1.0
!assign (resid  5 and name h4') (resid  5 and name h6) 4.0 0.5 1.0
assign (resid  6 and name h4') (resid  6 and name h6) 4.0 0.5 1.0

!strand 2
!assign (resid  7 and name h4') (resid  7 and name h8) 4.0 0.5 1.0
assign (resid  8 and name h4') (resid  8 and name h8) 4.0 0.5 1.0
assign (resid  9 and name h4') (resid  9 and name h8) 4.0 0.5 1.0
assign (resid 10 and name h4') (resid 10 and name h6) 4.0 0.5 1.0
!assign (resid 11 and name h4') (resid 11 and name h6) 4.0 0.5 1.0
!assign (resid 12 and name h4') (resid 12 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 h6) 2.4 0.6 0.6
assign (resid  5 and name h2') (resid  5 and name h6) 2.4 0.6 0.6
assign (resid  6 and name h2') (resid  6 and name h6) 2.4 0.6 0.6

!strand 2
assign (resid  7 and name h2') (resid  7 and name h8) 2.4 0.6 0.6
assign (resid  8 and name h2') (resid  8 and name h8) 2.4 0.6 0.6
assign (resid  9 and name h2') (resid  9 and name h8) 2.4 0.6 0.6
assign (resid 10 and name h2') (resid 10 and name h6) 2.4 0.5 1.0
assign (resid 11 and name h2') (resid 11 and name h6) 2.4 0.6 0.6
assign (resid 12 and name h2') (resid 12 and name h6) 2.4 0.6 0.6


!h2'' - h8/h6

assign (resid  1 and name h2'') (resid  1 and name h8) 3.0 0.5 1.0
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 h6) 3.0 0.5 1.0
assign (resid  5 and name h2'') (resid  5 and name h6) 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 h8) 3.0 0.5 1.0
assign (resid  8 and name h2'') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  9 and name h2'') (resid  9 and name h8) 3.0 0.5 1.0
assign (resid 10 and name h2'') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h2'') (resid 11 and name h6) 3.0 0.5 1.0
assign (resid 12 and name h2'') (resid 12 and name h6) 3.0 0.5 1.0



!h2' - h2''

assign (resid  1 and name h2') (resid  1 and name h2'') 2.4 0.6 0.6
assign (resid  3 and name h2') (resid  3 and name h2'') 2.4 0.6 0.6
assign (resid  4 and name h2') (resid  4 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
assign (resid  7 and name h2') (resid  7 and name h2'') 2.4 0.6 0.6
assign (resid  8 and name h2') (resid  8 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  5 and name h2') (resid  5 and name h3') 2.4 0.6 0.6
!assign (resid  6 and name h2') (resid  6 and name h3') 2.4 0.6 0.6

!strand 2
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
!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

!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  5 and name h2'') (resid  5 and name h3') 2.4 0.6 0.6
assign (resid  6 and name h2'') (resid  6 and name h3') 2.4 0.6 0.6

!strand 2
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 0.5 1.0
assign (resid 10 and name h2'') (resid 10 and name h3') 2.4 0.5 1.0
!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


!h3' - h4'
assign (resid  1 and name h3') (resid  1 and name h4') 2.4 0.6 0.6
assign (resid  2 and name h3') (resid  2 and name h4') 2.4 0.6 0.6
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  9 and name h3') (resid  9 and name h4') 2.4 0.6 0.6
!assign (resid 10 and name h3') (resid 10 and name h4') 2.4 0.6 0.6
!assign (resid 11 and name h3') (resid 11 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


!H6/H8 - MH 4 distances
assign (resid  5 and name h6) (resid  5 and name h5#) 3.0 0.5 1.5

assign (resid 11 and name h6) (resid 11 and name h5#) 3.0 0.5 1.5


!H6 - H5
assign (resid  4 and name h6) (resid  4 and name h5) 2.4 0.6 0.6
assign (resid  6 and name h6) (resid  6 and name h5) 2.4 0.6 0.6
assign (resid 10 and name h6) (resid 10 and name h5) 2.4 0.6 0.6
assign (resid 12 and name h6) (resid 12 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  3 and name h8) (resid  4 and name h6 ) 4.0 0.5 1.0
!assign (resid  4 and name h6) (resid  5 and name h6 ) 4.0 0.5 1.0
assign (resid  5 and name h6) (resid  6 and name h6 ) 4.0 0.5 1.0

assign (resid  7 and name h8) (resid  8 and name h8 ) 4.0 0.5 1.0
assign (resid  9 and name h8) (resid 10 and name h6 ) 4.0 0.5 1.0
assign (resid 10 and name h6) (resid 11 and name h6 ) 4.0 0.5 1.0
assign (resid 11 and name h6) (resid 12 and name h6 ) 4.0 0.5 1.0

!h1'(i)-H8/H6(i+1)  8 distances ?
!strand 1
assign (resid  1 and name h1') (resid  2 and name h8) 3.0 0.5 1.0
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 h6) 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  6 and name h6) 4.0 0.5 1.0

!strand 2
assign (resid  7 and name h1') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  9 and name h1') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 11 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h1') (resid 12 and name h6) 3.0 0.5 1.0


!h1'(i)-h5(i+1) ?
!assign (resid  3 and name h1') (resid  4 and name h5) 4.0 0.5 1.0
!assign (resid  5 and name h1') (resid  6 and name h5) 4.0 0.5 1.0


assign (resid  9 and name h1') (resid 10 and name h5) 4.0 0.5 1.0
!assign (resid 11 and name h1') (resid 12 and name h5) 4.0 0.5 1.0

!h2'(i)-h5(i+1)
assign (resid  3 and name h2') (resid  4 and name h5) 3.0 0.5 1.0


!h2''(i)-h5(i+1)
assign (resid  3 and name h2'') (resid  4 and name h5) 3.0 0.5 1.0



!h2'(i)-h6/h8(i+1) 8 distances ?
!strand 1
assign (resid  1 and name h2') (resid  2 and name h8) 3.0 0.5 1.0
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 h6) 3.0 0.5 1.0
assign (resid  4 and name h2') (resid  5 and name h6) 4.0 0.5 1.0
assign (resid  5 and name h2') (resid  6 and name h6) 3.0 0.5 1.0

assign (resid  7 and name h2') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  8 and name h2') (resid  9 and name h8) 4.0 0.5 1.0
assign (resid  9 and name h2') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h2') (resid 12 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h2') (resid 12 and name h6) 3.0 0.5 1.0


!H2''(i)-H8/h6(i+1) 9 distances
!strand 1
assign (resid  1 and name h2'') (resid  2 and name h8) 2.4 0.5 1.0
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 h6) 2.4 0.6 0.6
!assign (resid  4 and name h2'') (resid  5 and name h6) 2.4 0.5 1.0
assign (resid  5 and name h2'') (resid  6 and name h6) 2.4 0.5 1.0


assign (resid  7 and name h2'') (resid  8 and name h8) 2.4 0.5 1.0
assign (resid  8 and name h2'') (resid  9 and name h8) 2.4 0.6 0.6
assign (resid  9 and name h2'') (resid 10 and name h6) 2.4 0.5 1.0
assign (resid 11 and name h2'') (resid 12 and name h6) 2.4 0.5 1.0
assign (resid 11 and name h2'') (resid 12 and name h6) 2.4 0.5 1.0


!h3'(i) - h8/h6(i+1)
assign (resid  1 and name h3') (resid  2 and name h8) 4.0 0.5 1.0
assign (resid  2 and name h3') (resid  3 and name h8) 4.0 0.5 1.0
assign (resid  3 and name h3') (resid  4 and name h6) 4.0 0.5 1.0
!assign (resid  4 and name h3') (resid  5 and name h6) 4.0 0.5 1.0
!assign (resid  5 and name h3') (resid  6 and name h6) 4.0 0.5 1.0

assign (resid  7 and name h3') (resid  8 and name h8) 4.0 0.5 1.0
assign (resid  8 and name h3') (resid  9 and name h8) 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 10 and name h3') (resid 11 and name h6) 4.0 0.5 1.0
!assign (resid 11 and name h3') (resid 12 and name h6) 4.0 0.5 1.0



!h2'(i) - MH(i+1)
!assign (resid  3 and name h2') (resid  4 and name h5#) 3.0 0.5 1.5
assign (resid 10 and name h2') (resid 11 and name h5#) 3.0 0.5 1.5


!h2''(i) - MH(i+1)
assign (resid  4 and name h2'') (resid  5 and name h5#) 3.0 0.5 1.5
assign (resid 10 and name h2'') (resid 11 and name h5#) 3.0 0.5 1.5


!h5(i) - MH(i+1)
assign (resid  4 and name h5) (resid  5 and name h5#) 4.0 0.5 1.5
assign (resid 10 and name h5) (resid 11 and name h5#) 4.0 0.5 1.5


!H6/H8(i), MH(i+1)
assign (resid  4 and name h6) (resid  5 and name h5#) 3.0 0.5 1.5
assign (resid 10 and name h6) (resid 11 and name h5#) 3.0 0.5 1.5

!H6/H8(i), H5(i+1)


assign (resid  3 and name h8) (resid  4 and name h5) 4.0 0.5 1.0
assign (resid  5 and name h6) (resid  6 and name h5) 4.0 0.5 1.0
assign (resid  9 and name h8) (resid 10 and name h5) 4.0 0.5 1.0
assign (resid 11 and name h6) (resid 12 and name h5) 4.0 0.5 1.0


!labile protons

assign (resid  3 and name h1  ) (resid  3 and name hn' ) 3.0 0.5 1.0
assign (resid  3 and name hn' ) (resid  3 and name hn'') 2.4 0.6 0.6
assign (resid  3 and name h1  ) (resid 10 and name hn' ) 3.0 0.5 1.0
assign (resid  3 and name h1  ) (resid 10 and name hn'') 2.4 0.6 0.6
assign (resid  3 and name h1  ) (resid 10 and name h5  ) 4.0 0.5 1.0
assign (resid  3 and name h1  ) (resid  9 and name h1  ) 3.0 0.5 1.0
assign (resid  3 and name h1  ) (resid  4 and name hn'') 4.7 0.5 1.0
assign (resid  4 and name hn'') (resid  9 and name h1  ) 2.4 0.6 0.6
assign (resid  4 and name hn' ) (resid  4 and name h5  ) 2.4 0.6 0.6
assign (resid  4 and name hn'') (resid  4 and name h5  ) 3.0 0.5 0.6
assign (resid  4 and name hn' ) (resid  4 and name hn'') 2.4 0.6 0.6
assign (resid  4 and name hn' ) (resid  9 and name h1  ) 3.0 0.5 1.0
assign (resid  4 and name h5  ) (resid  9 and name h1  ) 4.0 0.5 1.0
assign (resid  5 and name h3  ) (resid  5 and name h5# ) 4.0 0.5 1.0
assign (resid  5 and name h3  ) (resid  8 and name h2  ) 3.0 0.5 1.0
assign (resid  5 and name h3  ) (resid  7 and name h1  ) 3.0 0.5 1.0
assign (resid  9 and name h1  ) (resid 10 and name hn'') 4.0 0.5 1.0
!assign (resid 10 and name hn' ) (resid 10 and name h5  ) 2.4 0.6 0.6
assign (resid 10 and name hn'') (resid 10 and name h5  ) 3.0 0.5 1.0
!hn' and hn'' switch the position for some reasons during calculation. 
assign (resid 10 and name hn' ) (resid 10 and name hn'') 2.4 0.6 0.6
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Contact the webmaster for help, if required. Saturday, April 27, 2024 10:54:41 PM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type	subtype	subsubtype
	8749	1mtg	cing	1-original	1	XPLOR/CNS	distance	NOE	ambi