*HEADER    DNA                                     22-AUG-13   2MCO              
*TITLE     STRUCTURAL STUDIES ON DINUCLEAR RUTHENIUM(II) COMPLEXES THAT BIND     
*TITLE    2 DIASTEREOSELECTIVELY TO AN ANTI-PARALLEL FOLDED HUMAN TELOMERE       
*TITLE    3 SEQUENCE                                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: HUMAN TELOMERE QUADRUPLEX;                                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: STANDARD SOLID PHASE SYNTHESIS, HPLC PURIFIED         
*KEYWDS    DNA, QUADRUPLEX, COMPLEX, RUTHENIUM                                   
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    5                                                                     
*AUTHOR    M.P.WILLIAMSON, T.WILSON, J.A.THOMAS, V.FELIX, P.J.COSTA              
*REVDAT   1   16-OCT-13 2MCO    0                                                


!
! NOE restraints between quadruplex and ligand
!

!Test to try and get it throught the loop!

! Complexmd23 - added these 4 extra restraints
ASSI (resid 10 and name N2) (resid 23 and name C75) 1.0 0.0 0.0
ASSI (resid 23 and name N16) (resid 12 and name P) 1.0 0.0 0.0
ASSI (resid 23 and name C102) (resid 2 and name O6) 2.0 0.0 0.0
ASSI (resid 23 and name C108) (resid 14 and name H1) 2.0 0.0 0.0

ASSI (resid 23 and name N23) (resid 2 and name N7) 1.0 0.0 1.0
ASSI (resid 23 and name N24) (resid 14 and name N3) 1.0 0.0 1.0
ASSI (resid 23 and name N15) (resid 10 and name N3) 1.0 0.0 1.0
ASSI (resid 23 and name N17) (resid 22 and name N7) 1.0 0.0 1.0

ASSI (resid 23 and name C72) (resid 9 and name C5) 7.0 0.0 5.0
ASSI (resid 23 and name C66) (resid 9 and name C5) 7.0 0.0 5.0
ASSI (resid 23 and name C104) (resid 15 and name C6) 7.0 0.0 5.0
ASSI (resid 23 and name C98) (resid 15 and name C6) 7.0 0.0 5.0

ASSI (resid 23 and name N16) (resid 12 and name C5) 3.0 2.0 0.0
ASSI (resid 23 and name N18) (resid 12 and name C5) 3.0 2.0 0.0


!
! Now for the NOEs
!


! G10 H5' or with any ligand proton

ASSI (resid 10 and name H5') (resid 23 and name H*) 4.0 2.0 1.0


! G10 H5'' with any ligand proton

ASSI (resid 10 and name H5'') (resid 23 and name H*) 4.0 2.0 1.0


! G14 H2' with any ligand proton

ASSI (resid 14 and name H2') (resid 23 and name H*) 4.0 2.0 1.0


! G14 H2'' with any ligand proton

ASSI (resid 14 and name H2'') (resid 23 and name H*) 4.0 2.0 1.0


! T11 H1' with any ligand proton

ASSI (resid 11 and name H1') (resid 23 and name H*) 4.0 2.0 1.0


! G10 H1' with any ligand proton

ASSI (resid 10 and name H1') (resid 23 and name H*) 4.0 2.0 1.0


! G10 H1' with any ligand proton

ASSI (resid 10 and name H1') (resid 23 and name H*) 4.0 2.0 1.0


! G22 H2' with any ligand proton

ASSI (resid 22 and name H2') (resid 23 and name H*) 4.0 2.0 1.0


! G22 H2' with any ligand proton

ASSI (resid 22 and name H2') (resid 23 and name H*) 4.0 2.0 1.0


! T12 H1' with any ligand proton

ASSI (resid 12 and name H1') (resid 23 and name H*) 4.0 2.0 1.0


! T12 H2' with any ligand proton

ASSI (resid 12 and name H2') (resid 23 and name H*) 4.0 2.0 1.0


! G2 H1' with any ligand proton

ASSI (resid 2 and name H1') (resid 23 and name H*) 4.0 2.0 1.0

! G9 H2" with any ligand proton

ASSI (resid 9 and name H2'') (resid 23 and name H*) 4.0 2.0 1.0

! G9 H2' with any ligand proton

ASSI (resid 9 and name H2') (resid 23 and name H*) 4.0 2.0 1.0

!added additional restraints:


ASSI (resid 23 and name C100) (resid 23 and name C102) 1.5 0.0 0.0

ASSI (resid 23 and name C106) (resid 23 and name C108) 1.5 0.0 0.0
restraints plane

!
! Ligand plane restraints - to keep TAPPHZ and Ru atoms in the same plane
!
! new file explicitly only containing central atoms
!added C73 which got missed last time
 group
 selection=
 ((name N17 or name C71 or name C72 or name C74 or name C75 or name N15 or name C65 or name C66
 or name C67 or name C68 or name C69 or name C70 or name C76 or name N16 or name N18 or name C102
 or name N23 or name C97 or name C98 or name C99 or name C100 or name C101 or name N24 or name C103
 or name C104 or name C105 or name C106 or name C107 or name C108 or name RU3 or name RU4 or name C73
 or name N19 or name N22 or name N27 or name N25 or name H45 or name H46 or name H47 or name H48
 or name H49 or name H50 or name H67 or name H68 or name H69 or name H70 or name H71 or name H72)
 and resid 23)

 weight=20.0
 end

!
! now keep bipy ligands in same plane
! new set of restraints based on above

        group
        selection=
        ((name N21 or name C87 or name C88 or name C89 or name C90 or name H59 or name H60 or name H61
        or name H62 or name C91 or name N22 or name C92 or name C93 or name C94 or name C95 or name C96
        or name name H63 or name H64 or name H65 or name H66 or name RU3 or name N17 or name N20)
        and resid 23)

        weight=20.0
        end

        group
        selection=
        ((name N20 or name C82 or name C83 or name C84 or name C85 or name C86 or name H55 or name H56 or name H57
        or name H58 or name N19 or name C77 or name C78 or name C79 or name C80 or name C81
        or name name H51 or name H52 or name H53 or name H54 or name RU3 or name N15 or name N21)
        and resid 23)

        weight=20.0
        end

        group
        selection=
        ((name N28 or name C124 or name C125 or name C126 or name C127 or name C128 or name H85 or name H86 or name H87
        or name H88 or name N27 or name C119 or name C120 or name C121 or name C122 or name C123
        or name name H81 or name H82 or name H83 or name H84 or name RU4 or name N23 or name N26)
        and resid 23)

        weight=20.0
        end

        group
        selection=
        ((name N25 or name C109 or name C110 or name C111 or name C112 or name C113 or name H73 or name H74 or name H75
        or name H76 or name N26 or name C114 or name C115 or name C116 or name C117 or name C118
        or name name H77 or name H78 or name H79 or name H80 or name RU4 or name N24 or name N28)
        and resid 23)

        weight=20.0
        end


! group
!  selection=(
!   (not(hydro or name 1 or name 3 or name 4 or name 5 or name 6 or name 7 or name 8 or name 9
!                        or name 10 or name 11 or name 12 or name 13 or name 14 or name 15 or name 16 or name 17 or
!                        name 18 or name 19 or name 20 or name 21 or name 22 or name 23 or name 24 or name 25 or name
!                        26 or name 27 or name 28 or name 29 or name 30 or name 31 or name 32 or name 33 or name 34
!                        or name 35 or name 36 or name 37 or name 38 or name 39 or name 40 or name 41 or name 42 or
!                        name 43 or name 44 or name 45 or name 46 or name 47 or name 48 or name 49 or name 50 or name
!                        51 or name 52 or name 53 or name 54 or name 55 or name 56 or name 69 or name 70 or name 71
!                        or name 72 or name 73 or name 74 or name 75 or name 76 or name 77 or name 78 or name 79 or
!                        name 80) and resid 23)) 
!
!                weight=10.0
!        end

  
!
! KEEPING H-BOND DISTANCES BETWEEN in the tetrads
!


! FOR TETRAD 2 10 22 14

 ASSI (resid 22 and name H21) (resid 14 and name N7) 1.9 0.1 0.1
 ASSI (resid 22 and name H1)  (resid 14 and name O6) 1.9 0.1 0.1
 ASSI (resid 14 and name H21) (resid 2 and name N7)  1.9 0.1 0.1
 ASSI (resid 14 and name H1)  (resid 2 and name O6)  1.9 0.1 0.1
 ASSI (resid 2 and name H21)  (resid 10 and name N7) 1.9 0.1 0.1
 ASSI (resid 2 and name H1)   (resid 10 and name O6) 1.9 0.1 0.1
 ASSI (resid 10 and name H21) (resid 22 and name N7) 1.9 0.1 0.1
 ASSI (resid 10 and name H1)  (resid 22 and name O6) 1.9 0.1 0.1

! FOR TETRAD 3 9 21 15

 ASSI (resid 15 and name H21) (resid 21 and name N7) 1.9 0.1 0.1
        ASSI (resid 15 and name H1)  (resid 21 and name O6) 1.9 0.1 0.1
        ASSI (resid 21 and name H21) (resid 9 and name N7)  1.9 0.1 0.1
        ASSI (resid 21 and name H1)  (resid 9 and name O6)  1.9 0.1 0.1
        ASSI (resid 9 and name H21)  (resid 3 and name N7)  1.9 0.1 0.1
        ASSI (resid 9 and name H1)   (resid 3 and name O6)  1.9 0.1 0.1
        ASSI (resid 3 and name H21)  (resid 15 and name N7) 1.9 0.1 0.1
        ASSI (resid 3 and name H1)   (resid 15 and name O6) 1.9 0.1 0.1

! FOR TETRAD 4 8 20 16

 ASSI (resid 20 and name H21) (resid 16 and name N7) 1.9 0.1 0.1
        ASSI (resid 20 and name H1)  (resid 16 and name O6) 1.9 0.1 0.1
        ASSI (resid 16 and name H21) (resid 4 and name N7)  1.9 0.1 0.1
        ASSI (resid 16 and name H1)  (resid 4 and name O6)  1.9 0.1 0.1
        ASSI (resid 4 and name H21)  (resid 8 and name N7)  1.9 0.1 0.1
        ASSI (resid 4 and name H1)   (resid 8 and name O6)  1.9 0.1 0.1
        ASSI (resid 8 and name H21)  (resid 20 and name N7) 1.9 0.1 0.1
        ASSI (resid 8 and name H1)   (resid 20 and name O6) 1.9 0.1 0.1


restraints dihedral reset  !all angles are -1*values in DD ligand
 assign (resid 23 and name  C69) (resid 23 and name  N15)
        (resid 23 and name  Ru3) (resid 23 and name N21)   1.0 90.0 15.0 2 !start of ligand dihedrals
 assign (resid 23 and name  C65) (resid 23 and name  N15)
       (resid 23 and name  Ru3) (resid 23 and name N21)   1.0 -90.0 15.0 2
 assign (resid 23 and name  N15) (resid 23 and name  Ru3)
        (resid 23 and name N21) (resid 23 and name C87)   1.0 -80.0 15.0 2
 assign (resid 23 and name  N15) (resid 23 and name  Ru3)
        (resid 23 and name N21) (resid 23 and name C91)   1.0 100.0 15.0 2
 assign (resid 23 and name  C71) (resid 23 and name N17)
        (resid 23 and name Ru3) (resid 23 and name N21)   1.0 90.0 15.0 2
 assign (resid 23 and name  C75) (resid 23 and name N17)
        (resid 23 and name Ru3) (resid 23 and name N21)   1.0 -90.0 15.0 2
 assign (resid 23 and name  N17) (resid 23 and name Ru3)
        (resid 23 and name N21) (resid 23 and name C87)   1.0 0.0 15.0 2
 assign (resid 23 and name  N17) (resid 23 and name Ru3)
        (resid 23 and name N21) (resid 23 and name C91)   1.0 180.0 15.0 2
 assign (resid 23 and name  C69) (resid 23 and name  N15)
        (resid 23 and name  Ru3) (resid 23 and name N20)   1.0 -90.0 15.0 2
 assign (resid 23 and name  C65) (resid 23 and name  N15)
        (resid 23 and name  Ru3) (resid 23 and name N20)   1.0 90.0 15.0 2
 assign (resid 23 and name  N15) (resid 23 and name  Ru3)
        (resid 23 and name N20) (resid 23 and name C82)   1.0 0.0 15.0 2
 assign (resid 23 and name  N15) (resid 23 and name  Ru3)
        (resid 23 and name N20) (resid 23 and name C86)   1.0 180.0 15.0 2
 assign (resid 23 and name  C71) (resid 23 and name N17)
        (resid 23 and name Ru3) (resid 23 and name N20)   1.0 -80.0 15.0 2
 assign (resid 23 and name  C75) (resid 23 and name N17)
        (resid 23 and name Ru3) (resid 23 and name N20)   1.0 100.0 15.0 2
 assign (resid 23 and name  N17) (resid 23 and name Ru3)
        (resid 23 and name N20) (resid 23 and name C82)   1.0 -80.0 15.0 2
 assign (resid 23 and name  N17) (resid 23 and name Ru3)
        (resid 23 and name N20) (resid 23 and name C86)   1.0 100.0 15.0 2 ! end of left side, ring dihedrals
 assign (resid 23 and name  N22) (resid 23 and name Ru3)
        (resid 23 and name N19) (resid 23 and name C77)   1.0 -80.0 15.0 2! left side, dipy rings
 assign (resid 23 and name  N22) (resid 23 and name Ru3)
        (resid 23 and name N19) (resid 23 and name C81)   1.0 100.0 15.0 2
 assign (resid 23 and name  C92) (resid 23 and name N22)
        (resid 23 and name Ru3) (resid 23 and name N19)   1.0 -90.0 15.0 2
 assign (resid 23 and name  C96) (resid 23 and name N22)
        (resid 23 and name Ru3) (resid 23 and name N19)   1.0 90.0 15.0 2
 assign (resid 23 and name  C103) (resid 23 and name N24)
        (resid 23 and name Ru4) (resid 23 and name N28)   1.0 -90.0 15.0 2! now the same again for the right side
 assign (resid 23 and name  C107) (resid 23 and name N24)
        (resid 23 and name Ru4) (resid 23 and name N28)   1.0 90.0 15.0 2
 assign (resid 23 and name  N24) (resid 23 and name Ru4)
        (resid 23 and name N28) (resid 23 and name C124)   1.0 -80.0 15.0 2
 assign (resid 23 and name  N24) (resid 23 and name Ru4)
        (resid 23 and name N28) (resid 23 and name C128)   1.0 100.0 15.0 2
 assign (resid 23 and name  C97) (resid 23 and name N23)
        (resid 23 and name Ru4) (resid 23 and name N28)   1.0 90.0 15.0 2
 assign (resid 23 and name  C101) (resid 23 and name N23)
        (resid 23 and name Ru4) (resid 23 and name N28)   1.0 -90.0 15.0 2
 assign (resid 23 and name  N23) (resid 23 and name Ru4)
        (resid 23 and name N28) (resid 23 and name C124)   1.0 0.0 15.0 2 
 assign (resid 23 and name  N23) (resid 23 and name Ru4)
        (resid 23 and name N28) (resid 23 and name C128)   1.0 180.0 15.0 2
 assign (resid 23 and name  C103) (resid 23 and name N24)
        (resid 23 and name Ru4) (resid 23 and name N26)   1.0 80.0 15.0 2
 assign (resid 23 and name  C107) (resid 23 and name N24)
        (resid 23 and name Ru4) (resid 23 and name N26)   1.0 -100.0 15.0 2
 assign (resid 23 and name  N24) (resid 23 and name Ru4)
        (resid 23 and name N26) (resid 23 and name C114)   1.0 0.0 15.0 2
 assign (resid 23 and name  N24) (resid 23 and name Ru4)
        (resid 23 and name N26) (resid 23 and name C118)   1.0 180.0 15.0 2
 assign (resid 23 and name  C97) (resid 23 and name N23)
        (resid 23 and name Ru4) (resid 23 and name N26)   1.0 -90.0 15.0 2
 assign (resid 23 and name  C101) (resid 23 and name N23)
        (resid 23 and name Ru4) (resid 23 and name N26)   1.0 90.0 15.0 2
 assign (resid 23 and name  N23) (resid 23 and name Ru4)
        (resid 23 and name N26) (resid 23 and name C114)   1.0 -90.0 15.0 2
 assign (resid 23 and name  N23) (resid 23 and name Ru4)
        (resid 23 and name N26) (resid 23 and name C118)   1.0 90.0 15.0 2! end of right side, ring dihedrals
 assign (resid 23 and name  N25) (resid 23 and name Ru4)
        (resid 23 and name N27) (resid 23 and name C119)   1.0 -80.0 15.0 2! right side, dipy rings
 assign (resid 23 and name  N25) (resid 23 and name Ru4)
        (resid 23 and name N27) (resid 23 and name C123)   1.0 100.0 15.0 2
 assign (resid 23 and name  C109) (resid 23 and name N25)
        (resid 23 and name Ru4) (resid 23 and name N27)   1.0 -90.0 15.0 2
 assign (resid 23 and name  C113) (resid 23 and name N25)
        (resid 23 and name Ru4) (resid 23 and name N27)   1.0 90.0 15.0 2
end
!
! KEEPING ATOMS IN SAME BASE IN THE SAME PLANE
!

restraints plane

  for $1 in (1 2 3 4 5 6 7 8 9 10 11 12 13 14 15) loop plan
      group
            selection=(
            (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid $1 ))
            weight=5.0
      end

  end loop plan


  for $1 in (16 17 18 19 20 21 22) loop plan
      group
            selection=(
            (not( hydro or name P or name O1P or name O2P or name O5' or name
H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid $1 ))
            weight=5.0
      end

  end loop plan





!
! KEEPING EACH TETRAD PLANAR
!

! BASES 2 10 22 14
 
 group
  selection=(
   (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 2 )
       or  (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or name
                   H1' or name H2' or name H3' or name H4' or name H5' or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 10 )
              or  (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 22 )
              or  (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 14 ))

 weight=10.0
     end


! BASES 3 9 21 15

 
        group
                selection=(
                        (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 3 )
               or  (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 9 )
              or   (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 21 )
              or  (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 15 ))

        weight=10.0
     end


! 4 8 20 16
 
        group
                selection=(
                        (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 4 )
              or  (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 8 )
              or (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 20 )
             or  (not( hydro or name P or name O1P or name O2P or name O5' or name H5T or
                  name H1' or name H2' or name H3' or name H4' or name H5'
                  or name H2""" or name H5""" or
                  name O3' {or name C1'} or name C2' or name C3' or name O2'
                  or name C4' or name C5' or name O4' or name H3T)
                  and resid 16 ))

        weight=10.0
     end


{====>} 
evaluate ($init_t = 2000)            {*Initial annealing temperature, in K.*}
{====>} 
evaluate ($cool_steps = 8000 )      {*Total number of steps during cooling.*}

parameter                                        {*Read the parameter file.*}
{====>} 
   @/home1/mike/tom/parallhdg.dna
end

parameter
   @/home1/mike/tom/tw3.par
end

{====>} structure @/home1/mike/tom/newcomplex_min_xpl.psf end                  {*The structure file.*}



noe
{====>}                                                        
   nres=2000             {*Estimate greater than the actual number of NOEs.*}
   class all 
{====>}
!ligdnarestraints below changed to previous file
   @/home1/mike/tom/ligdnarestraints5.txt  {*Read NOE distance ranges.*}
   @/home1/mike/tom/Hbonds.txt
end

!@../dihedral_ligand.tbl

                           {*Friction coefficient for MD heatbath, in 1/ps.*}
vector do (fbeta=10) (all)
vector do (mass=100) (all)      {*Heavy masses to speed molecular dynamics.*}

noe                             {*Parameters for NOE effective energy term.*}
   ceiling=1000                      
   averaging  * sum
   potential  * square
   sqconstant * 1.
   sqexponent * 2
   scale      * 50.           {*Constant NOE scale throughout the protocol.*}
end

parameter                       {*Parameters for the repulsive energy term.*}
   nbonds
 tolerance=0.5
      cutnb=11.5 ctonnb=9.5 ctofnb=10.5 tolerance=0.5 rdie vswitch switch
   end
end

{---------------------------------------------------------------------------}

@/home1/mike/tom/tetradbaseplane.txt
end
@/home1/mike/tom/ligrestraints.txt

!end commented out (below)

end                      
{----------------------------------------------------------------------------}
 
set seed=27561 

end

{====>}
evaluate ($end_count=5)        {*Loop through a family of 5 structures.*}

evaluate ($count = 0)
while ($count < $end_count ) loop main 
    
   evaluate ($count=$count+1)
      
{====>}                             {*Filename(s) for embedded coordinates.*}
  { evaluate ($filename="gsba_"+encode($count)+".pdb")}
      
!next line altered to start with an already low E struct (apart from intermol NOEs)
!  coor @/home1/mike/tom/tw3g3complexmd20_1.pdb
   coor @/home1/mike/tom/otherisomer/changedtootherisomer1stcol.pdb

{----------------------------------------------------------------------------}
!   restraints harmonic exponent=2

   flags exclude * include bond angl impr vdw noe plan cdih harm elec end

   vector do (vx=maxwell($init_t)) ( all )
   vector do (vy=maxwell($init_t)) ( all )
   vector do (vz=maxwell($init_t)) ( all )

   evaluate ($final_t = 100)     { K }
   evaluate ($tempstep = 20)    { K }

   evaluate ($ncycle = ($init_t-$final_t)/$tempstep)
   evaluate ($nstep = int($cool_steps/$ncycle))

   evaluate ($ini_rad  = 0.75)        evaluate ($fin_rad  = 0.75)
   evaluate ($ini_con=  0.00000001)       evaluate ($fin_con=  4.0)

   evaluate ($bath  = $init_t)
   evaluate ($k_vdw = $ini_con)
   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle))
   evaluate ($radius=    $ini_rad)
   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle))

   evaluate ($i_cool = 0)

minimize powell nstep= 500 nprint=50 end
!removed 'end' here

   while ($i_cool < $ncycle) loop cool
      evaluate ($i_cool=$i_cool+1)

      evaluate ($bath  = $bath  - $tempstep)       
      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact))
      evaluate ($radius=max($fin_rad,$radius*$radfact))

      parameter  nbonds repel=$radius   end end 
      constraints interaction (all) (all) weights * 1. vdw $k_vdw end end
      constraints interaction (all) (all) weights * 1. end end

      dynamics  verlet
         nstep=$nstep time=0.0005 iasvel=current firstt=$bath 
         tcoup=true tbath=$bath nprint=$nstep iprfrq=0  
      end
 
{====>}                                                  {*Abort condition.*}
      evaluate ($critical=$temp/$bath) 
      if ($critical >  10. ) then
         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
         stop
      end if
   end loop cool
      
   {* ================================================= Final minimization.*}
 
!  @/home1/mike/tom/tetradbaseplanerelaxed.txt
  @/home1/mike/tom/ligrestraints.txt
!  end
  minimize powell nstep= 500 nprint=50 end
       
   {* =================================== Write out the final structure(s).*}
   print threshold=0.5 noe 
   evaluate ($rms_noe=$result)
   evaluate ($violations_noe=$violations)
   print threshold=5. cdih
   evaluate ($rms_cdih=$result)
   evaluate ($violations_cdih=$violations)
   print thres=0.05 bonds          
   evaluate ($rms_bonds=$result)
   print thres=5. angles
   evaluate ($rms_angles=$result)
   print thres=5. impropers
   evaluate ($rms_impropers=$result)
   remarks =============================================================== 
   remarks            overall,bonds,angles,improper,vdw,noe,cdih
   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
   remarks =============================================================== 
   remarks            bonds,angles,impropers,noe,cdih
   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih
   remarks =============================================================== 
   remarks               noe,  cdih
   remarks violations.: $violations_noe, $violations_cdih
   remarks =============================================================== 
      
{====>}                        {*Name(s) of the family of final structures.*}
   evaluate ($filename="tw3g3complexmd10_"+encode($count)+".pdb")
      
   write coordinates output =$filename end
    
end loop main

stop

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H5'   DA   1           H5'        A   1  34.638  10.907  35.529
    2   H5''   DA   1          H5''        A   1  33.532  11.307  34.129
    3    H4'   DA   1           H4'        A   1  35.693  11.031  33.311
    4    H3'   DA   1           H3'        A   1  33.703   9.534  32.293
    5    H2'   DA   1           H2'        A   1  34.233   7.534  33.387
    6   H2''   DA   1          H2''        A   1  35.383   7.392  31.920
    7    H1'   DA   1           H1'        A   1  37.181   8.055  33.133
    8    H8    DA   1           H8         A   1  37.858   5.623  34.001
    9    H61   DA   1           H61        A   1  34.042   3.795  38.747
   10    H62   DA   1           H62        A   1  35.185   3.128  37.513
   11    H2    DA   1           H2         A   1  33.198   7.940  37.657
   12   HO5'   DA   1          HO5'        A   1  33.843   8.876  35.503
   13    H5'   DG   2           H5'        G   2  33.164  11.716  31.192
   14   H5''   DG   2          H5''        G   2  32.508  10.533  30.107
   15    H4'   DG   2           H4'        G   2  31.372  12.648  29.622
   16    H3'   DG   2           H3'        G   2  33.365  11.590  27.515
   17    H2'   DG   2           H2'        G   2  32.563  13.193  26.235
   18   H2''   DG   2          H2''        G   2  30.956  13.228  27.103
   19    H1'   DG   2           H1'        G   2  31.651  15.022  28.389
   20    H8    DG   2           H8         G   2  35.305  14.142  28.225
   21    H1    DG   2           H1         G   2  33.837  18.891  24.127
   22    H21   DG   2           H21        G   2  31.602  19.104  24.062
   23    H22   DG   2           H22        G   2  30.586  17.957  24.916
   24    H5'   DG   3           H5'        G   3  29.121  12.246  26.472
   25   H5''   DG   3          H5''        G   3  28.445  11.138  25.294
   26    H4'   DG   3           H4'        G   3  27.856  13.331  24.524
   27    H3'   DG   3           H3'        G   3  29.235  11.316  22.821
   28    H2'   DG   3           H2'        G   3  30.756  12.901  21.922
   29   H2''   DG   3          H2''        G   3  29.282  13.492  21.095
   30    H1'   DG   3           H1'        G   3  28.806  14.949  22.831
   31    H8    DG   3           H8         G   3  30.080  16.773  21.312
   32    H1    DG   3           H1         G   3  35.890  15.217  23.765
   33    H21   DG   3           H21        G   3  35.828  13.062  24.540
   34    H22   DG   3           H22        G   3  34.185  12.526  24.898
   35    H5'   DG   4           H5'        G   4  26.458  13.952  20.291
   36   H5''   DG   4          H5''        G   4  25.470  12.884  19.398
   37    H4'   DG   4           H4'        G   4  26.410  14.446  17.916
   38    H3'   DG   4           H3'        G   4  26.899  11.770  17.418
   39    H2'   DG   4           H2'        G   4  29.023  11.778  18.325
   40   H2''   DG   4          H2''        G   4  29.368  11.928  16.533
   41    H1'   DG   4           H1'        G   4  29.523  14.282  16.833
   42    H8    DG   4           H8         G   4  31.165  12.001  19.521
   43    H1    DG   4           H1         G   4  34.401  17.422  18.264
   44    H21   DG   4           H21        G   4  33.194  18.833  17.446
   45    H22   DG   4           H22        G   4  31.529  18.524  16.862
   46    H5'   DT   5           H5'       DT   5  26.082  16.560  13.830
   47   H5''   DT   5          H5''       DT   5  27.732  15.943  13.922
   48    H4'   DT   5           H4'       DT   5  27.740  18.395  14.314
   49    H3'   DT   5           H3'       DT   5  29.331  16.508  15.664
   50    H2'   DT   5           H2'       DT   5  28.062  16.617  17.591
   51   H2''   DT   5          H2''       DT   5  29.192  18.030  17.962
   52    H1'   DT   5           H1'       DT   5  27.546  19.583  17.283
   53    H3    DT   5           H3        DT   5  25.313  19.149  21.255
   54    H71   DT   5           H71       DT   5  23.467  15.336  17.760
   55    H72   DT   5           H72       DT   5  23.882  14.749  19.462
   56    H73   DT   5           H73       DT   5  22.591  15.695  19.238
   57    H6    DT   5           H6        DT   5  25.382  16.592  17.194
   58    H5'   DT   6           H5'       DT   6  33.446  19.011  15.182
   59   H5''   DT   6          H5''       DT   6  33.465  19.035  13.455
   60    H4'   DT   6           H4'       DT   6  35.352  18.139  14.087
   61    H3'   DT   6           H3'       DT   6  33.601  16.512  12.420
   62    H2'   DT   6           H2'       DT   6  33.945  14.584  13.378
   63   H2''   DT   6          H2''       DT   6  35.550  14.729  12.810
   64    H1'   DT   6           H1'       DT   6  36.443  15.831  14.833
   65    H3    DT   6           H3        DT   6  37.333  12.943  17.919
   66    H71   DT   6           H71       DT   6  32.374  11.804  16.089
   67    H72   DT   6           H72       DT   6  33.070  10.835  17.422
   68    H73   DT   6           H73       DT   6  33.686  10.673  15.740
   69    H6    DT   6           H6        DT   6  33.517  13.632  15.066
   70    H5'   DA   7           H5'        A   7  35.842  19.833  12.761
   71   H5''   DA   7          H5''        A   7  36.536  20.876  11.649
   72    H4'   DA   7           H4'        A   7  37.998  20.603  13.723
   73    H3'   DA   7           H3'        A   7  39.060  20.167  11.189
   74    H2'   DA   7           H2'        A   7  39.193  17.918  11.481
   75   H2''   DA   7          H2''        A   7  40.829  18.346  12.110
   76    H1'   DA   7           H1'        A   7  39.796  18.495  14.442
   77    H8    DA   7           H8         A   7  37.694  16.067  12.417
   78    H61   DA   7           H61        A   7  40.693  11.762  15.508
   79    H62   DA   7           H62        A   7  39.292  11.859  14.486
   80    H2    DA   7           H2         A   7  41.845  15.478  17.180
   81    H5'   DG   8           H5'        G   8  37.754  22.713  11.704
   82   H5''   DG   8          H5''        G   8  38.021  24.422  11.939
   83    H4'   DG   8           H4'        G   8  35.822  23.972  12.492
   84    H3'   DG   8           H3'        G   8  37.588  25.298  14.473
   85    H2'   DG   8           H2'        G   8  37.385  23.686  15.947
   86   H2''   DG   8          H2''        G   8  35.833  24.622  16.333
   87    H1'   DG   8           H1'        G   8  34.564  23.430  14.807
   88    H8    DG   8           H8         G   8  33.158  21.765  16.354
   89    H1    DG   8           H1         G   8  38.388  18.313  17.667
   90    H21   DG   8           H21        G   8  40.143  19.675  17.171
   91    H22   DG   8           H22        G   8  39.949  21.116  16.216
   92    H5'   DG   9           H5'        G   9  33.015  26.414  15.335
   93   H5''   DG   9          H5''        G   9  32.837  27.905  16.300
   94    H4'   DG   9           H4'        G   9  31.627  25.881  17.247
   95    H3'   DG   9           H3'        G   9  33.530  27.543  18.749
   96    H2'   DG   9           H2'        G   9  33.990  25.742  20.329
   97   H2''   DG   9          H2''        G   9  32.229  25.524  20.514
   98    H1'   DG   9           H1'        G   9  32.120  24.063  19.039
   99    H8    DG   9           H8         G   9  36.049  24.441  18.696
  100    H1    DG   9           H1         G   9  34.122  18.864  21.218
  101    H21   DG   9           H21        G   9  31.900  18.727  21.150
  102    H22   DG   9           H22        G   9  31.005  20.188  20.844
  103    H5'   DG  10           H5'        G  10  29.002  26.728  20.900
  104   H5''   DG  10          H5''        G  10  29.008  28.104  21.987
  105    H4'   DG  10           H4'        G  10  28.224  26.241  22.999
  106    H3'   DG  10           H3'        G  10  31.066  26.951  23.803
  107    H2'   DG  10           H2'        G  10  31.122  25.213  25.241
  108   H2''   DG  10          H2''        G  10  29.431  25.259  25.584
  109    H1'   DG  10           H1'        G  10  28.953  23.632  23.898
  110    H8    DG  10           H8         G  10  29.793  21.371  24.150
  111    H1    DG  10           H1         G  10  35.968  22.819  22.999
  112    H21   DG  10           H21        G  10  36.187  24.946  22.566
  113    H22   DG  10           H22        G  10  34.911  26.151  22.613
  114    H5'   DT  11           H5'       DT  11  29.982  28.475  29.046
  115   H5''   DT  11          H5''       DT  11  31.657  28.035  28.384
  116    H4'   DT  11           H4'       DT  11  31.418  27.000  30.506
  117    H3'   DT  11           H3'       DT  11  32.225  26.023  27.981
  118    H2'   DT  11           H2'       DT  11  30.914  24.040  27.850
  119   H2''   DT  11          H2''       DT  11  31.754  23.485  29.273
  120    H1'   DT  11           H1'       DT  11  30.155  24.073  30.687
  121    H3    DT  11           H3        DT  11  26.540  21.485  29.461
  122    H71   DT  11           H71       DT  11  27.039  25.629  25.889
  123    H72   DT  11           H72       DT  11  25.808  24.306  25.618
  124    H73   DT  11           H73       DT  11  25.601  25.659  26.767
  125    H6    DT  11           H6        DT  11  28.411  25.676  27.725
  126    H5'   DT  12           H5'       DT  12  36.853  25.194  29.643
  127   H5''   DT  12          H5''       DT  12  35.953  23.831  30.432
  128    H4'   DT  12           H4'       DT  12  38.235  23.818  31.103
  129    H3'   DT  12           H3'       DT  12  36.305  24.562  33.106
  130    H2'   DT  12           H2'       DT  12  37.779  26.053  34.167
  131   H2''   DT  12          H2''       DT  12  39.103  24.794  34.068
  132    H1'   DT  12           H1'       DT  12  40.103  25.627  32.239
  133    H3    DT  12           H3        DT  12  41.404  30.030  32.868
  134    H71   DT  12           H71       DT  12  36.933  30.534  34.793
  135    H72   DT  12           H72       DT  12  36.032  29.931  33.263
  136    H73   DT  12           H73       DT  12  36.877  31.421  33.341
  137    H6    DT  12           H6        DT  12  37.181  27.782  32.962
  138    H5'   DA  13           H5'        A  13  40.120  22.629  33.136
  139   H5''   DA  13          H5''        A  13  40.494  21.096  34.013
  140    H4'   DA  13           H4'        A  13  42.478  22.632  33.636
  141    H3'   DA  13           H3'        A  13  41.518  22.211  36.482
  142    H2'   DA  13           H2'        A  13  42.224  24.455  37.001
  143   H2''   DA  13          H2''        A  13  43.857  23.784  36.580
  144    H1'   DA  13           H1'        A  13  43.649  24.217  34.319
  145    H8    DA  13           H8         A  13  45.003  26.426  34.493
  146    H61   DA  13           H61        A  13  41.168  31.195  36.097
  147    H62   DA  13           H62        A  13  42.688  30.791  35.282
  148    H2    DA  13           H2         A  13  39.112  27.378  36.773
  149    H5'   DG  14           H5'        G  14  44.726  19.866  33.337
  150   H5''   DG  14          H5''        G  14  43.848  21.081  32.395
  151    H4'   DG  14           H4'        G  14  43.073  18.186  32.329
  152    H3'   DG  14           H3'        G  14  45.586  19.154  31.071
  153    H2'   DG  14           H2'        G  14  44.471  20.088  29.316
  154   H2''   DG  14          H2''        G  14  44.581  18.381  28.624
  155    H1'   DG  14           H1'        G  14  42.462  17.831  29.636
  156    H8    DG  14           H8         G  14  43.016  21.052  27.632
  157    H1    DG  14           H1         G  14  37.477  18.149  26.309
  158    H21   DG  14           H21        G  14  37.213  16.447  27.802
  159    H22   DG  14           H22        G  14  38.372  16.247  29.137
  160    H5'   DG  15           H5'        G  15  44.410  13.672  28.784
  161   H5''   DG  15          H5''        G  15  44.160  14.540  27.411
  162    H4'   DG  15           H4'        G  15  41.840  13.833  29.247
  163    H3'   DG  15           H3'        G  15  43.046  12.581  26.938
  164    H2'   DG  15           H2'        G  15  41.377  12.926  25.535
  165   H2''   DG  15          H2''        G  15  40.178  12.031  26.501
  166    H1'   DG  15           H1'        G  15  39.611  13.963  27.756
  167    H8    DG  15           H8         G  15  37.550  13.938  26.140
  168    H1    DG  15           H1         G  15  40.102  18.541  22.661
  169    H21   DG  15           H21        G  15  42.265  18.880  23.294
  170    H22   DG  15           H22        G  15  42.888  17.809  24.606
  171    H5'   DG  16           H5'        G  16  39.384  10.226  28.073
  172   H5''   DG  16          H5''        G  16  39.813   8.594  28.156
  173    H4'   DG  16           H4'        G  16  37.811   8.795  26.816
  174    H3'   DG  16           H3'        G  16  40.284   7.655  25.572
  175    H2'   DG  16           H2'        G  16  40.389   9.356  24.001
  176   H2''   DG  16          H2''        G  16  39.228   8.285  23.171
  177    H1'   DG  16           H1'        G  16  37.421   9.488  23.888
  178    H8    DG  16           H8         G  16  40.680  11.604  24.006
  179    H1    DG  16           H1         G  16  35.785  13.924  20.484
  180    H21   DG  16           H21        G  16  34.179  12.525  20.451
  181    H22   DG  16           H22        G  16  34.023  11.417  21.762
  182    H5'   DT  17           H5'       DT  17  41.163   4.067  26.604
  183   H5''   DT  17          H5''       DT  17  41.181   5.808  26.494
  184    H4'   DT  17           H4'       DT  17  43.080   4.452  25.422
  185    H3'   DT  17           H3'       DT  17  42.026   6.783  24.767
  186    H2'   DT  17           H2'       DT  17  40.343   5.908  23.246
  187   H2''   DT  17          H2''       DT  17  41.578   6.521  22.134
  188    H1'   DT  17           H1'       DT  17  42.672   4.393  21.992
  189    H3    DT  17           H3        DT  17  40.403   1.055  19.693
  190    H71   DT  17           H71       DT  17  36.664   2.149  22.621
  191    H72   DT  17           H72       DT  17  36.889   3.936  22.681
  192    H73   DT  17           H73       DT  17  36.320   3.134  21.157
  193    H6    DT  17           H6        DT  17  38.997   4.298  23.024
  194    H5'   DT  18           H5'       DT  18  45.185   5.654  21.207
  195   H5''   DT  18          H5''       DT  18  45.848   7.033  20.469
  196    H4'   DT  18           H4'       DT  18  44.678   5.473  18.858
  197    H3'   DT  18           H3'       DT  18  43.831   8.339  19.035
  198    H2'   DT  18           H2'       DT  18  41.755   7.775  18.261
  199   H2''   DT  18          H2''       DT  18  42.616   6.932  16.799
  200    H1'   DT  18           H1'       DT  18  42.471   4.888  17.784
  201    H3    DT  18           H3        DT  18  38.112   3.633  17.921
  202    H71   DT  18           H71       DT  18  37.005   7.369  20.440
  203    H72   DT  18           H72       DT  18  37.688   6.290  21.635
  204    H73   DT  18           H73       DT  18  38.569   7.871  21.199
  205    H6    DT  18           H6        DT  18  40.590   7.104  20.290
  206    H5'   DA  19           H5'        A  19  45.135  10.272  17.155
  207   H5''   DA  19          H5''        A  19  46.737  10.660  17.329
  208    H4'   DA  19           H4'        A  19  45.939  12.366  18.503
  209    H3'   DA  19           H3'        A  19  46.849  10.679  20.393
  210    H2'   DA  19           H2'        A  19  44.755   9.614  20.652
  211   H2''   DA  19          H2''        A  19  44.727  10.663  22.077
  212    H1'   DA  19           H1'        A  19  43.487  12.445  20.862
  213    H8    DA  19           H8         A  19  42.682   9.164  21.814
  214    H61   DA  19           H61        A  19  36.930  10.394  19.586
  215    H62   DA  19           H62        A  19  37.740   9.246  20.593
  216    H2    DA  19           H2         A  19  39.550  13.495  18.258
  217    H5'   DG  20           H5'        G  20  47.411  14.870  17.633
  218   H5''   DG  20          H5''        G  20  48.386  15.586  19.084
  219    H4'   DG  20           H4'        G  20  47.388  17.265  17.651
  220    H3'   DG  20           H3'        G  20  47.115  17.043  20.560
  221    H2'   DG  20           H2'        G  20  45.120  17.882  20.722
  222   H2''   DG  20          H2''        G  20  45.692  19.381  19.940
  223    H1'   DG  20           H1'        G  20  45.214  18.541  17.735
  224    H8    DG  20           H8         G  20  42.959  19.684  17.442
  225    H1    DG  20           H1         G  20  39.762  15.217  20.760
  226    H21   DG  20           H21        G  20  41.224  14.054  21.999
  227    H22   DG  20           H22        G  20  42.979  14.460  21.770
  228    H5'   DG  21           H5'        G  21  47.244  20.764  18.240
  229   H5''   DG  21          H5''        G  21  48.409  21.959  18.663
  230    H4'   DG  21           H4'        G  21  46.332  22.777  17.864
  231    H3'   DG  21           H3'        G  21  47.035  23.621  20.588
  232    H2'   DG  21           H2'        G  21  45.434  22.119  21.436
  233   H2''   DG  21          H2''        G  21  44.519  23.724  21.368
  234    H1'   DG  21           H1'        G  21  43.673  23.029  19.187
  235    H8    DG  21           H8         G  21  44.064  20.037  21.662
  236    H1    DG  21           H1         G  21  38.049  21.636  20.215
  237    H21   DG  21           H21        G  21  38.072  22.850  18.386
  238    H22   DG  21           H22        G  21  39.566  23.410  17.628
  239    H5'   DG  22           H5'        G  22  44.388  28.140  19.216
  240   H5''   DG  22          H5''        G  22  43.561  28.253  20.741
  241    H4'   DG  22           H4'        G  22  43.232  25.821  18.936
  242    H3'   DG  22           H3'        G  22  41.796  28.412  18.992
  243   HO3'   DG  22          HO3'        G  22  41.068  27.347  17.016
  244    H2'   DG  22           H2'        G  22  40.046  27.443  20.167
  245   H2''   DG  22          H2''        G  22  39.870  26.543  18.651
  246    H1'   DG  22           H1'        G  22  41.043  24.766  19.395
  247    H8    DG  22           H8         G  22  38.241  26.253  20.483
  248    H1    DG  22           H1         G  22  39.627  21.838  24.995
  249    H21   DG  22           H21        G  22  41.662  21.643  25.127
  250    H22   DG  22           H22        G  22  42.778  22.402  23.958
  251    H1   2FJ 101           H1       2FJ  23  38.293  26.176  25.477
  252    H2   2FJ 101           H2       2FJ  23  36.457  24.470  25.462
  253    H3   2FJ 101           H3       2FJ  23  36.525  22.569  26.955
  254    H4   2FJ 101           H4       2FJ  23  42.725  26.200  29.949
  255    H5   2FJ 101           H5       2FJ  23  43.051  24.322  31.509
  256    H6   2FJ 101           H6       2FJ  23  41.678  22.319  31.345
  257    H7   2FJ 101           H7       2FJ  23  39.074  28.898  25.947
  258    H8   2FJ 101           H8       2FJ  23  38.845  30.112  23.908
  259    H9   2FJ 101           H9       2FJ  23  40.571  29.717  22.029
  260    H10  2FJ 101           H10      2FJ  23  42.402  27.889  22.514
  261    H12  2FJ 101           H12      2FJ  23  44.874  23.518  25.779
  262    H13  2FJ 101           H13      2FJ  23  45.043  24.235  23.608
  263    H14  2FJ 101           H14      2FJ  23  43.564  26.290  22.843
  264    H15  2FJ 101           H15      2FJ  23  43.891  27.254  26.798
  265    H16  2FJ 101           H16      2FJ  23  45.366  29.065  27.528
  266    H17  2FJ 101           H17      2FJ  23  44.540  31.056  28.727
  267    H18  2FJ 101           H18      2FJ  23  42.050  30.937  29.538
  268    H19  2FJ 101           H19      2FJ  23  37.667  26.765  28.363
  269    H20  2FJ 101           H20      2FJ  23  36.452  28.401  29.546
  270    H21  2FJ 101           H21      2FJ  23  37.625  30.313  30.602
  271    H22  2FJ 101           H22      2FJ  23  39.942  30.794  30.056
  272    H23  2FJ 101           H23      2FJ  23  33.673  16.613  30.514
  273    H24  2FJ 101           H24      2FJ  23  33.583  18.325  28.490
  274    H25  2FJ 101           H25      2FJ  23  35.360  19.890  28.202
  275    H26  2FJ 101           H26      2FJ  23  38.419  16.533  34.591
  276    H27  2FJ 101           H27      2FJ  23  40.368  18.030  34.333
  277    H28  2FJ 101           H28      2FJ  23  40.532  19.727  32.442
  278    H29  2FJ 101           H29      2FJ  23  33.982  13.715  31.853
  279    H30  2FJ 101           H30      2FJ  23  31.544  13.017  32.090
  280    H31  2FJ 101           H31      2FJ  23  30.020  14.607  33.210
  281    H32  2FJ 101           H32      2FJ  23  30.664  16.934  33.705
  282    H33  2FJ 101           H33      2FJ  23  36.379  18.937  34.737
  283    H34  2FJ 101           H34      2FJ  23  35.080  20.710  35.489
  284    H35  2FJ 101           H35      2FJ  23  32.531  20.679  35.199
  285    H36  2FJ 101           H36      2FJ  23  31.601  18.900  33.896
  286    H37  2FJ 101           H37      2FJ  23  36.361  15.245  29.877
  287    H38  2FJ 101           H38      2FJ  23  37.456  13.315  28.879
  288    H39  2FJ 101           H39      2FJ  23  38.003  11.381  30.274
  289    H40  2FJ 101           H40      2FJ  23  37.812  11.430  32.709
  290    H41  2FJ 101           H41      2FJ  23  35.700  16.259  35.991
  291    H42  2FJ 101           H42      2FJ  23  36.077  14.675  37.777
  292    H43  2FJ 101           H43      2FJ  23  37.021  12.346  37.205
  293    H44  2FJ 101           H44      2FJ  23  37.534  11.887  34.811
  294    H11  2FJ 101           H11      2FJ  23  43.139  24.449  27.362
  Start of MODEL    2
    1    H5'   DA   1           H5'        A   1  34.078  10.274  36.248
    2   H5''   DA   1          H5''        A   1  34.005  10.659  34.536
    3    H4'   DA   1           H4'        A   1  31.693   9.764  35.691
    4    H3'   DA   1           H3'        A   1  31.894  11.974  33.736
    5    H2'   DA   1           H2'        A   1  29.787  12.662  34.287
    6   H2''   DA   1          H2''        A   1  29.226  11.065  34.596
    7    H1'   DA   1           H1'        A   1  29.543  11.167  36.772
    8    H8    DA   1           H8         A   1  27.623  13.304  36.788
    9    H61   DA   1           H61        A   1  30.565  18.757  37.592
   10    H62   DA   1           H62        A   1  29.022  17.954  37.532
   11    H2    DA   1           H2         A   1  33.612  15.693  37.569
   12   HO5'   DA   1          HO5'        A   1  33.285  12.509  36.438
   13    H5'   DG   2           H5'        G   2  33.867  11.386  30.530
   14   H5''   DG   2          H5''        G   2  32.963  12.127  31.752
   15    H4'   DG   2           H4'        G   2  31.088  12.739  30.138
   16    H3'   DG   2           H3'        G   2  32.628  10.747  28.477
   17    H2'   DG   2           H2'        G   2  32.900  12.293  26.682
   18   H2''   DG   2          H2''        G   2  31.152  12.714  26.833
   19    H1'   DG   2           H1'        G   2  31.439  14.474  28.087
   20    H8    DG   2           H8         G   2  35.307  14.010  28.515
   21    H1    DG   2           H1         G   2  33.656  19.022  25.001
   22    H21   DG   2           H21        G   2  31.373  19.186  25.003
   23    H22   DG   2           H22        G   2  30.458  17.791  25.449
   24    H5'   DG   3           H5'        G   3  28.375  12.115  26.851
   25   H5''   DG   3          H5''        G   3  27.823  10.940  25.784
   26    H4'   DG   3           H4'        G   3  27.729  13.023  24.684
   27    H3'   DG   3           H3'        G   3  29.476  10.958  23.526
   28    H2'   DG   3           H2'        G   3  30.566  12.411  22.238
   29   H2''   DG   3          H2''        G   3  28.943  13.006  21.601
   30    H1'   DG   3           H1'        G   3  28.726  14.452  23.221
   31    H8    DG   3           H8         G   3  29.667  16.545  22.121
   32    H1    DG   3           H1         G   3  35.661  15.312  23.940
   33    H21   DG   3           H21        G   3  35.762  13.125  24.869
   34    H22   DG   3           H22        G   3  34.201  12.308  25.018
   35    H5'   DG   4           H5'        G   4  26.738  12.966  20.678
   36   H5''   DG   4          H5''        G   4  25.935  12.030  19.341
   37    H4'   DG   4           H4'        G   4  26.642  14.047  18.668
   38    H3'   DG   4           H3'        G   4  27.943  11.687  17.487
   39    H2'   DG   4           H2'        G   4  30.021  12.302  17.781
   40   H2''   DG   4          H2''        G   4  29.808  13.287  16.383
   41    H1'   DG   4           H1'        G   4  29.216  15.245  17.869
   42    H8    DG   4           H8         G   4  31.041  12.648  20.039
   43    H1    DG   4           H1         G   4  34.558  17.633  18.242
   44    H21   DG   4           H21        G   4  33.045  19.332  17.641
   45    H22   DG   4           H22        G   4  31.571  18.818  16.928
   46    H5'   DT   5           H5'       DT   5  26.610  15.275  13.288
   47   H5''   DT   5          H5''       DT   5  27.893  14.310  12.404
   48    H4'   DT   5           H4'       DT   5  28.226  16.751  12.078
   49    H3'   DT   5           H3'       DT   5  30.161  14.986  13.114
   50    H2'   DT   5           H2'       DT   5  29.996  15.922  15.443
   51   H2''   DT   5          H2''       DT   5  31.086  17.105  14.826
   52    H1'   DT   5           H1'       DT   5  29.520  18.617  14.416
   53    H3    DT   5           H3        DT   5  29.538  20.226  18.396
   54    H71   DT   5           H71       DT   5  26.095  16.061  18.334
   55    H72   DT   5           H72       DT   5  27.146  16.176  19.760
   56    H73   DT   5           H73       DT   5  25.899  17.499  19.379
   57    H6    DT   5           H6        DT   5  27.197  16.469  16.406
   58    H5'   DT   6           H5'       DT   6  32.954  18.721  13.894
   59   H5''   DT   6          H5''       DT   6  33.573  18.858  12.225
   60    H4'   DT   6           H4'       DT   6  35.416  19.280  13.804
   61    H3'   DT   6           H3'       DT   6  35.601  17.024  11.977
   62    H2'   DT   6           H2'       DT   6  35.322  15.552  13.586
   63   H2''   DT   6          H2''       DT   6  37.108  15.719  13.663
   64    H1'   DT   6           H1'       DT   6  36.944  17.184  15.496
   65    H3    DT   6           H3        DT   6  37.111  13.208  17.849
   66    H71   DT   6           H71       DT   6  32.407  12.730  17.139
   67    H72   DT   6           H72       DT   6  33.028  12.013  15.683
   68    H73   DT   6           H73       DT   6  32.151  13.582  15.549
   69    H6    DT   6           H6        DT   6  33.581  15.486  15.349
   70    H5'   DA   7           H5'        A   7  37.957  20.471  13.255
   71   H5''   DA   7          H5''        A   7  38.290  21.491  11.848
   72    H4'   DA   7           H4'        A   7  39.732  21.868  13.848
   73    H3'   DA   7           H3'        A   7  40.906  21.997  11.226
   74    H2'   DA   7           H2'        A   7  41.918  19.951  11.367
   75   H2''   DA   7          H2''        A   7  43.168  21.075  12.020
   76    H1'   DA   7           H1'        A   7  42.220  20.808  14.314
   77    H8    DA   7           H8         A   7  41.154  17.166  13.641
   78    H61   DA   7           H61        A   7  46.721  16.116  16.048
   79    H62   DA   7           H62        A   7  45.174  15.290  15.645
   80    H2    DA   7           H2         A   7  46.699  20.210  15.208
   81    H5'   DG   8           H5'        G   8  38.404  23.884  11.568
   82   H5''   DG   8          H5''        G   8  38.664  25.454  12.244
   83    H4'   DG   8           H4'        G   8  36.310  24.470  12.630
   84    H3'   DG   8           H3'        G   8  37.899  25.587  14.867
   85    H2'   DG   8           H2'        G   8  37.649  23.724  15.889
   86   H2''   DG   8          H2''        G   8  36.166  24.355  16.634
   87    H1'   DG   8           H1'        G   8  35.125  23.372  14.391
   88    H8    DG   8           H8         G   8  33.634  21.818  15.969
   89    H1    DG   8           H1         G   8  38.662  18.578  18.263
   90    H21   DG   8           H21        G   8  40.428  19.174  17.242
   91    H22   DG   8           H22        G   8  40.353  20.623  16.252
   92    H5'   DG   9           H5'        G   9  33.518  25.707  15.307
   93   H5''   DG   9          H5''        G   9  32.746  27.234  15.854
   94    H4'   DG   9           H4'        G   9  31.848  25.305  16.778
   95    H3'   DG   9           H3'        G   9  33.604  26.854  18.679
   96    H2'   DG   9           H2'        G   9  33.367  25.281  20.318
   97   H2''   DG   9          H2''        G   9  31.619  24.868  19.877
   98    H1'   DG   9           H1'        G   9  32.197  23.386  18.368
   99    H8    DG   9           H8         G   9  36.077  23.982  18.870
  100    H1    DG   9           H1         G   9  33.745  18.594  21.582
  101    H21   DG   9           H21        G   9  31.589  18.193  20.722
  102    H22   DG   9           H22        G   9  30.781  19.725  20.481
  103    H5'   DG  10           H5'        G  10  29.184  26.662  20.362
  104   H5''   DG  10          H5''        G  10  29.177  27.955  21.537
  105    H4'   DG  10           H4'        G  10  28.358  25.779  22.723
  106    H3'   DG  10           H3'        G  10  31.125  26.825  23.586
  107    H2'   DG  10           H2'        G  10  31.042  24.938  25.076
  108   H2''   DG  10          H2''        G  10  29.318  25.101  25.302
  109    H1'   DG  10           H1'        G  10  29.097  23.580  23.332
  110    H8    DG  10           H8         G  10  29.731  21.495  24.204
  111    H1    DG  10           H1         G  10  36.025  22.489  23.719
  112    H21   DG  10           H21        G  10  36.252  24.414  22.505
  113    H22   DG  10           H22        G  10  34.928  25.574  22.764
  114    H5'   DT  11           H5'       DT  11  29.371  27.839  28.754
  115   H5''   DT  11          H5''       DT  11  31.106  28.071  28.226
  116    H4'   DT  11           H4'       DT  11  30.814  26.478  30.016
  117    H3'   DT  11           H3'       DT  11  31.925  25.577  27.522
  118    H2'   DT  11           H2'       DT  11  30.818  23.684  27.392
  119   H2''   DT  11          H2''       DT  11  31.815  23.012  28.677
  120    H1'   DT  11           H1'       DT  11  30.048  23.681  30.320
  121    H3    DT  11           H3        DT  11  26.942  20.620  29.804
  122    H71   DT  11           H71       DT  11  26.894  22.244  24.972
  123    H72   DT  11           H72       DT  11  25.366  22.671  25.768
  124    H73   DT  11           H73       DT  11  26.482  23.928  25.564
  125    H6    DT  11           H6        DT  11  28.494  24.115  26.886
  126    H5'   DT  12           H5'       DT  12  34.654  25.450  32.086
  127   H5''   DT  12          H5''       DT  12  35.553  26.994  31.644
  128    H4'   DT  12           H4'       DT  12  37.104  24.341  31.443
  129    H3'   DT  12           H3'       DT  12  35.942  25.062  34.043
  130    H2'   DT  12           H2'       DT  12  37.360  26.850  34.217
  131   H2''   DT  12          H2''       DT  12  38.486  25.642  34.835
  132    H1'   DT  12           H1'       DT  12  39.588  25.445  32.472
  133    H3    DT  12           H3        DT  12  42.003  29.334  32.867
  134    H71   DT  12           H71       DT  12  37.806  31.217  34.449
  135    H72   DT  12           H72       DT  12  36.758  30.483  33.259
  136    H73   DT  12           H73       DT  12  37.828  31.629  32.682
  137    H6    DT  12           H6        DT  12  37.313  28.391  32.852
  138    H5'   DA  13           H5'        A  13  39.653  23.384  33.177
  139   H5''   DA  13          H5''        A  13  40.224  21.833  33.865
  140    H4'   DA  13           H4'        A  13  42.006  23.156  33.520
  141    H3'   DA  13           H3'        A  13  41.341  22.571  36.414
  142    H2'   DA  13           H2'        A  13  41.944  24.731  37.014
  143   H2''   DA  13          H2''        A  13  43.557  24.351  36.772
  144    H1'   DA  13           H1'        A  13  43.466  25.069  34.436
  145    H8    DA  13           H8         A  13  44.843  26.944  34.877
  146    H61   DA  13           H61        A  13  41.415  31.785  36.884
  147    H62   DA  13           H62        A  13  42.862  31.326  36.128
  148    H2    DA  13           H2         A  13  38.774  28.354  36.632
  149    H5'   DG  14           H5'        G  14  45.104  20.400  32.561
  150   H5''   DG  14          H5''        G  14  44.121  21.419  31.458
  151    H4'   DG  14           H4'        G  14  43.126  18.783  32.516
  152    H3'   DG  14           H3'        G  14  45.486  18.957  31.117
  153    H2'   DG  14           H2'        G  14  44.217  20.023  29.096
  154   H2''   DG  14          H2''        G  14  44.293  18.370  28.652
  155    H1'   DG  14           H1'        G  14  42.299  17.905  29.683
  156    H8    DG  14           H8         G  14  42.859  21.060  27.743
  157    H1    DG  14           H1         G  14  37.373  17.701  26.804
  158    H21   DG  14           H21        G  14  37.173  16.142  28.452
  159    H22   DG  14           H22        G  14  38.312  16.035  29.743
  160    H5'   DG  15           H5'        G  15  42.171  15.458  30.090
  161   H5''   DG  15          H5''        G  15  43.235  14.055  30.557
  162    H4'   DG  15           H4'        G  15  41.393  13.148  29.509
  163    H3'   DG  15           H3'        G  15  43.717  13.146  27.590
  164    H2'   DG  15           H2'        G  15  42.367  13.698  25.862
  165   H2''   DG  15          H2''        G  15  41.573  12.146  26.108
  166    H1'   DG  15           H1'        G  15  39.933  12.941  27.559
  167    H8    DG  15           H8         G  15  37.952  13.126  26.205
  168    H1    DG  15           H1         G  15  39.921  18.136  22.852
  169    H21   DG  15           H21        G  15  41.954  18.589  23.470
  170    H22   DG  15           H22        G  15  42.675  17.618  24.778
  171    H5'   DG  16           H5'        G  16  40.511  10.330  28.047
  172   H5''   DG  16          H5''        G  16  40.864   8.589  27.880
  173    H4'   DG  16           H4'        G  16  38.626   9.229  26.923
  174    H3'   DG  16           H3'        G  16  40.717   7.865  25.338
  175    H2'   DG  16           H2'        G  16  40.741   9.565  23.720
  176   H2''   DG  16          H2''        G  16  39.404   8.632  23.207
  177    H1'   DG  16           H1'        G  16  37.783  10.028  24.426
  178    H8    DG  16           H8         G  16  41.016  11.839  23.585
  179    H1    DG  16           H1         G  16  35.607  13.972  20.610
  180    H21   DG  16           H21        G  16  34.092  12.754  21.148
  181    H22   DG  16           H22        G  16  34.160  11.325  22.161
  182    H5'   DT  17           H5'       DT  17  40.590   4.017  26.224
  183   H5''   DT  17          H5''       DT  17  41.094   5.720  26.010
  184    H4'   DT  17           H4'       DT  17  42.473   3.948  24.631
  185    H3'   DT  17           H3'       DT  17  41.865   6.713  24.176
  186    H2'   DT  17           H2'       DT  17  40.062   6.107  22.731
  187   H2''   DT  17          H2''       DT  17  41.481   6.338  21.555
  188    H1'   DT  17           H1'       DT  17  41.897   4.130  21.619
  189    H3    DT  17           H3        DT  17  38.874   2.535  18.512
  190    H71   DT  17           H71       DT  17  35.448   3.123  21.854
  191    H72   DT  17           H72       DT  17  36.073   4.368  22.913
  192    H73   DT  17           H73       DT  17  35.477   4.886  21.371
  193    H6    DT  17           H6        DT  17  38.386   4.369  22.943
  194    H5'   DT  18           H5'       DT  18  43.851   5.592  20.430
  195   H5''   DT  18          H5''       DT  18  44.724   6.723  19.592
  196    H4'   DT  18           H4'       DT  18  43.164   5.758  18.050
  197    H3'   DT  18           H3'       DT  18  42.716   8.749  18.688
  198    H2'   DT  18           H2'       DT  18  40.483   8.716  18.265
  199   H2''   DT  18          H2''       DT  18  40.891   8.241  16.603
  200    H1'   DT  18           H1'       DT  18  40.709   5.927  17.123
  201    H3    DT  18           H3        DT  18  36.295   5.452  17.471
  202    H71   DT  18           H71       DT  18  37.853   8.556  21.614
  203    H72   DT  18           H72       DT  18  36.150   8.541  21.001
  204    H73   DT  18           H73       DT  18  36.784   7.199  21.986
  205    H6    DT  18           H6        DT  18  39.475   7.635  20.319
  206    H5'   DA  19           H5'        A  19  44.837  10.728  16.448
  207   H5''   DA  19          H5''        A  19  46.481  10.471  16.853
  208    H4'   DA  19           H4'        A  19  45.708  12.387  18.116
  209    H3'   DA  19           H3'        A  19  46.397  10.141  19.833
  210    H2'   DA  19           H2'        A  19  44.235   9.771  20.418
  211   H2''   DA  19          H2''        A  19  44.691  11.086  21.600
  212    H1'   DA  19           H1'        A  19  43.531  12.716  20.301
  213    H8    DA  19           H8         A  19  42.278   9.488  21.172
  214    H61   DA  19           H61        A  19  36.659  11.414  18.746
  215    H62   DA  19           H62        A  19  37.433  10.159  19.734
  216    H2    DA  19           H2         A  19  39.831  13.873  17.061
  217    H5'   DG  20           H5'        G  20  48.302  15.566  20.920
  218   H5''   DG  20          H5''        G  20  46.558  15.406  20.737
  219    H4'   DG  20           H4'        G  20  48.158  16.446  18.451
  220    H3'   DG  20           H3'        G  20  48.134  17.910  20.817
  221    H2'   DG  20           H2'        G  20  45.618  17.991  20.839
  222   H2''   DG  20          H2''        G  20  46.028  19.537  20.087
  223    H1'   DG  20           H1'        G  20  45.861  18.450  17.936
  224    H8    DG  20           H8         G  20  43.765  19.435  17.151
  225    H1    DG  20           H1         G  20  40.351  15.879  21.376
  226    H21   DG  20           H21        G  20  41.574  14.428  22.151
  227    H22   DG  20           H22        G  20  43.329  14.388  21.928
  228    H5'   DG  21           H5'        G  21  46.755  20.601  17.969
  229   H5''   DG  21          H5''        G  21  47.684  22.130  17.674
  230    H4'   DG  21           H4'        G  21  45.525  22.915  17.953
  231    H3'   DG  21           H3'        G  21  46.945  23.128  20.556
  232    H2'   DG  21           H2'        G  21  45.156  22.106  21.586
  233   H2''   DG  21          H2''        G  21  44.142  23.483  21.240
  234    H1'   DG  21           H1'        G  21  43.329  22.798  19.213
  235    H8    DG  21           H8         G  21  44.161  20.054  22.039
  236    H1    DG  21           H1         G  21  38.054  20.984  20.295
  237    H21   DG  21           H21        G  21  37.949  22.573  18.841
  238    H22   DG  21           H22        G  21  39.287  23.127  17.903
  239    H5'   DG  22           H5'        G  22  44.515  27.720  19.320
  240   H5''   DG  22          H5''        G  22  43.645  27.798  20.896
  241    H4'   DG  22           H4'        G  22  43.564  25.357  19.033
  242    H3'   DG  22           H3'        G  22  42.266  28.010  18.972
  243   HO3'   DG  22          HO3'        G  22  41.600  27.375  17.020
  244    H2'   DG  22           H2'        G  22  40.389  27.178  20.223
  245   H2''   DG  22          H2''        G  22  40.031  26.398  18.742
  246    H1'   DG  22           H1'        G  22  41.233  24.369  19.386
  247    H8    DG  22           H8         G  22  38.255  25.179  19.929
  248    H1    DG  22           H1         G  22  39.789  21.462  25.017
  249    H21   DG  22           H21        G  22  41.991  21.192  25.057
  250    H22   DG  22           H22        G  22  43.080  22.196  24.056
  251    H1   2FJ 101           H1       2FJ  23  38.462  26.033  25.270
  252    H2   2FJ 101           H2       2FJ  23  36.545  24.473  25.228
  253    H3   2FJ 101           H3       2FJ  23  36.453  22.655  26.867
  254    H4   2FJ 101           H4       2FJ  23  42.919  26.010  29.811
  255    H5   2FJ 101           H5       2FJ  23  42.873  24.376  31.748
  256    H6   2FJ 101           H6       2FJ  23  41.284  22.487  31.681
  257    H7   2FJ 101           H7       2FJ  23  38.601  28.621  26.228
  258    H8   2FJ 101           H8       2FJ  23  38.257  29.631  24.095
  259    H9   2FJ 101           H9       2FJ  23  39.730  29.256  22.112
  260    H10  2FJ 101           H10      2FJ  23  41.531  27.702  22.372
  261    H12  2FJ 101           H12      2FJ  23  44.635  23.459  25.637
  262    H13  2FJ 101           H13      2FJ  23  45.005  24.847  23.434
  263    H14  2FJ 101           H14      2FJ  23  43.356  26.532  22.941
  264    H15  2FJ 101           H15      2FJ  23  43.933  26.935  26.964
  265    H16  2FJ 101           H16      2FJ  23  45.642  28.359  28.277
  266    H17  2FJ 101           H17      2FJ  23  44.821  30.213  29.600
  267    H18  2FJ 101           H18      2FJ  23  42.549  30.557  30.042
  268    H19  2FJ 101           H19      2FJ  23  37.720  26.871  28.502
  269    H20  2FJ 101           H20      2FJ  23  36.585  28.646  29.664
  270    H21  2FJ 101           H21      2FJ  23  37.838  30.755  30.120
  271    H22  2FJ 101           H22      2FJ  23  40.179  30.846  29.774
  272    H23  2FJ 101           H23      2FJ  23  33.599  16.742  30.602
  273    H24  2FJ 101           H24      2FJ  23  33.286  18.424  28.757
  274    H25  2FJ 101           H25      2FJ  23  35.065  20.049  28.395
  275    H26  2FJ 101           H26      2FJ  23  38.139  16.921  34.791
  276    H27  2FJ 101           H27      2FJ  23  40.189  18.364  34.457
  277    H28  2FJ 101           H28      2FJ  23  40.215  20.094  32.759
  278    H29  2FJ 101           H29      2FJ  23  33.551  14.036  32.362
  279    H30  2FJ 101           H30      2FJ  23  31.157  13.595  32.483
  280    H31  2FJ 101           H31      2FJ  23  29.680  15.291  33.651
  281    H32  2FJ 101           H32      2FJ  23  30.741  17.299  34.563
  282    H33  2FJ 101           H33      2FJ  23  36.206  19.692  33.982
  283    H34  2FJ 101           H34      2FJ  23  34.915  21.528  34.916
  284    H35  2FJ 101           H35      2FJ  23  32.574  21.274  35.353
  285    H36  2FJ 101           H36      2FJ  23  31.439  19.160  34.949
  286    H37  2FJ 101           H37      2FJ  23  36.094  15.116  30.408
  287    H38  2FJ 101           H38      2FJ  23  36.429  12.671  29.917
  288    H39  2FJ 101           H39      2FJ  23  36.850  11.066  31.812
  289    H40  2FJ 101           H40      2FJ  23  36.653  11.742  34.119
  290    H41  2FJ 101           H41      2FJ  23  35.349  17.374  36.254
  291    H42  2FJ 101           H42      2FJ  23  36.089  16.258  38.321
  292    H43  2FJ 101           H43      2FJ  23  36.848  13.843  38.306
  293    H44  2FJ 101           H44      2FJ  23  37.022  12.675  36.072
  294    H11  2FJ 101           H11      2FJ  23  42.949  24.104  27.141
  Start of MODEL    3
    1    H5'   DA   1           H5'        A   1  34.334  12.335  34.539
    2   H5''   DA   1          H5''        A   1  33.372  11.092  33.733
    3    H4'   DA   1           H4'        A   1  35.314  11.984  32.504
    4    H3'   DA   1           H3'        A   1  34.856   9.235  32.620
    5    H2'   DA   1           H2'        A   1  36.564   8.793  34.229
    6   H2''   DA   1          H2''        A   1  37.359   8.451  32.592
    7    H1'   DA   1           H1'        A   1  38.271  10.637  32.537
    8    H8    DA   1           H8         A   1  40.612   9.825  33.656
    9    H61   DA   1           H61        A   1  39.943   9.098  39.785
   10    H62   DA   1           H62        A   1  40.988   8.882  38.305
   11    H2    DA   1           H2         A   1  36.025  10.158  38.180
   12   HO5'   DA   1          HO5'        A   1  35.222   9.981  35.427
   13    H5'   DG   2           H5'        G   2  33.458  12.607  31.417
   14   H5''   DG   2          H5''        G   2  32.643  11.247  30.901
   15    H4'   DG   2           H4'        G   2  31.307  12.776  30.235
   16    H3'   DG   2           H3'        G   2  33.125  12.128  28.002
   17    H2'   DG   2           H2'        G   2  31.967  13.489  26.613
   18   H2''   DG   2          H2''        G   2  30.501  13.602  27.716
   19    H1'   DG   2           H1'        G   2  31.598  15.523  28.457
   20    H8    DG   2           H8         G   2  35.021  13.966  27.832
   21    H1    DG   2           H1         G   2  33.792  19.591  24.979
   22    H21   DG   2           H21        G   2  31.500  20.025  25.232
   23    H22   DG   2           H22        G   2  30.473  18.697  25.764
   24    H5'   DG   3           H5'        G   3  29.066  11.849  26.260
   25   H5''   DG   3          H5''        G   3  28.984  10.366  25.179
   26    H4'   DG   3           H4'        G   3  28.202  12.646  24.174
   27    H3'   DG   3           H3'        G   3  30.279  10.849  22.938
   28    H2'   DG   3           H2'        G   3  31.312  12.657  21.930
   29   H2''   DG   3          H2''        G   3  29.689  13.104  21.245
   30    H1'   DG   3           H1'        G   3  29.146  14.441  22.895
   31    H8    DG   3           H8         G   3  30.032  16.419  21.835
   32    H1    DG   3           H1         G   3  36.037  15.550  23.753
   33    H21   DG   3           H21        G   3  36.188  13.588  24.949
   34    H22   DG   3           H22        G   3  34.827  12.587  25.207
   35    H5'   DG   4           H5'        G   4  26.822  12.842  20.627
   36   H5''   DG   4          H5''        G   4  26.265  11.816  19.203
   37    H4'   DG   4           H4'        G   4  26.470  14.264  18.602
   38    H3'   DG   4           H3'        G   4  27.343  12.069  17.241
   39    H2'   DG   4           H2'        G   4  29.594  12.353  17.844
   40   H2''   DG   4          H2''        G   4  29.538  13.412  16.345
   41    H1'   DG   4           H1'        G   4  29.299  15.334  17.606
   42    H8    DG   4           H8         G   4  31.300  12.463  19.435
   43    H1    DG   4           H1         G   4  34.381  18.070  18.803
   44    H21   DG   4           H21        G   4  32.967  19.367  17.688
   45    H22   DG   4           H22        G   4  31.292  19.028  17.429
   46    H5'   DT   5           H5'       DT   5  26.257  12.794  13.038
   47   H5''   DT   5          H5''       DT   5  26.618  11.067  13.001
   48    H4'   DT   5           H4'       DT   5  28.356  13.183  14.188
   49    H3'   DT   5           H3'       DT   5  28.251  12.447  11.476
   50    H2'   DT   5           H2'       DT   5  28.561  10.186  11.992
   51   H2''   DT   5          H2''       DT   5  30.176  10.623  11.439
   52    H1'   DT   5           H1'       DT   5  30.798  11.049  13.845
   53    H3    DT   5           H3        DT   5  32.070   6.682  14.212
   54    H71   DT   5           H71       DT   5  26.671   7.024  14.330
   55    H72   DT   5           H72       DT   5  27.236   5.756  13.077
   56    H73   DT   5           H73       DT   5  27.508   5.546  14.755
   57    H6    DT   5           H6        DT   5  27.864   8.794  13.601
   58    H5'   DT   6           H5'       DT   6  29.705  16.425  14.566
   59   H5''   DT   6          H5''       DT   6  29.621  17.191  13.001
   60    H4'   DT   6           H4'       DT   6  31.149  18.514  14.323
   61    H3'   DT   6           H3'       DT   6  32.028  17.128  12.144
   62    H2'   DT   6           H2'       DT   6  33.458  15.601  13.210
   63   H2''   DT   6          H2''       DT   6  34.600  16.964  13.395
   64    H1'   DT   6           H1'       DT   6  33.983  17.562  15.409
   65    H3    DT   6           H3        DT   6  35.976  14.278  17.847
   66    H71   DT   6           H71       DT   6  31.402  12.325  15.676
   67    H72   DT   6           H72       DT   6  31.923  11.776  17.268
   68    H73   DT   6           H73       DT   6  32.785  11.165  15.845
   69    H6    DT   6           H6        DT   6  32.099  14.388  15.030
   70    H5'   DA   7           H5'        A   7  35.666  19.289  13.948
   71   H5''   DA   7          H5''        A   7  36.253  20.427  12.714
   72    H4'   DA   7           H4'        A   7  38.044  19.379  13.809
   73    H3'   DA   7           H3'        A   7  37.815  18.893  10.931
   74    H2'   DA   7           H2'        A   7  38.528  16.758  10.963
   75   H2''   DA   7          H2''        A   7  39.919  17.245  12.032
   76    H1'   DA   7           H1'        A   7  38.945  16.316  13.852
   77    H8    DA   7           H8         A   7  36.277  15.876  11.082
   78    H61   DA   7           H61        A   7  34.721  10.899  14.454
   79    H62   DA   7           H62        A   7  34.090  12.113  13.358
   80    H2    DA   7           H2         A   7  38.321  12.553  16.158
   81    H5'   DG   8           H5'        G   8  39.400  23.393  12.755
   82   H5''   DG   8          H5''        G   8  38.723  22.207  13.839
   83    H4'   DG   8           H4'        G   8  36.978  24.120  12.192
   84    H3'   DG   8           H3'        G   8  38.297  25.003  14.567
   85    H2'   DG   8           H2'        G   8  37.622  23.275  15.814
   86   H2''   DG   8          H2''        G   8  36.280  24.375  16.188
   87    H1'   DG   8           H1'        G   8  34.713  23.226  14.772
   88    H8    DG   8           H8         G   8  33.427  21.551  15.939
   89    H1    DG   8           H1         G   8  38.756  18.659  18.197
   90    H21   DG   8           H21        G   8  40.478  19.371  17.022
   91    H22   DG   8           H22        G   8  40.068  20.494  15.640
   92    H5'   DG   9           H5'        G   9  34.021  25.379  14.754
   93   H5''   DG   9          H5''        G   9  33.335  26.864  15.262
   94    H4'   DG   9           H4'        G   9  32.162  24.979  16.314
   95    H3'   DG   9           H3'        G   9  33.446  27.099  17.862
   96    H2'   DG   9           H2'        G   9  34.509  25.546  19.198
   97   H2''   DG   9          H2''        G   9  32.957  25.453  20.025
   98    H1'   DG   9           H1'        G   9  32.345  23.672  18.757
   99    H8    DG   9           H8         G   9  36.143  23.748  18.450
  100    H1    DG   9           H1         G   9  33.979  18.929  22.198
  101    H21   DG   9           H21        G   9  31.705  18.961  21.991
  102    H22   DG   9           H22        G   9  30.972  20.463  21.338
  103    H5'   DG  10           H5'        G  10  29.102  26.317  20.051
  104   H5''   DG  10          H5''        G  10  28.813  27.919  20.810
  105    H4'   DG  10           H4'        G  10  28.406  26.128  22.528
  106    H3'   DG  10           H3'        G  10  30.481  28.115  23.157
  107    H2'   DG  10           H2'        G  10  31.826  26.390  23.657
  108   H2''   DG  10          H2''        G  10  30.782  26.357  25.179
  109    H1'   DG  10           H1'        G  10  29.493  24.559  23.998
  110    H8    DG  10           H8         G  10  30.187  22.313  24.980
  111    H1    DG  10           H1         G  10  36.260  23.126  23.118
  112    H21   DG  10           H21        G  10  36.350  25.122  21.997
  113    H22   DG  10           H22        G  10  34.816  25.884  21.755
  114    H5'   DT  11           H5'       DT  11  29.612  26.851  27.017
  115   H5''   DT  11          H5''       DT  11  29.003  28.315  27.891
  116    H4'   DT  11           H4'       DT  11  31.888  27.512  27.397
  117    H3'   DT  11           H3'       DT  11  30.342  26.056  29.294
  118    H2'   DT  11           H2'       DT  11  29.519  28.066  30.337
  119   H2''   DT  11          H2''       DT  11  30.806  27.530  31.392
  120    H1'   DT  11           H1'       DT  11  32.513  28.854  30.239
  121    H3    DT  11           H3        DT  11  31.105  32.018  33.453
  122    H71   DT  11           H71       DT  11  27.495  33.194  30.251
  123    H72   DT  11           H72       DT  11  28.860  34.161  29.723
  124    H73   DT  11           H73       DT  11  28.404  32.767  28.770
  125    H6    DT  11           H6        DT  11  29.783  30.897  28.957
  126    H5'   DT  12           H5'       DT  12  34.288  23.091  32.019
  127   H5''   DT  12          H5''       DT  12  34.631  24.663  32.782
  128    H4'   DT  12           H4'       DT  12  36.469  23.277  30.909
  129    H3'   DT  12           H3'       DT  12  36.669  24.366  33.795
  130    H2'   DT  12           H2'       DT  12  38.571  25.168  33.488
  131   H2''   DT  12          H2''       DT  12  39.137  23.973  32.181
  132    H1'   DT  12           H1'       DT  12  38.431  25.083  30.591
  133    H3    DT  12           H3        DT  12  40.094  29.363  30.609
  134    H71   DT  12           H71       DT  12  36.104  29.022  34.387
  135    H72   DT  12           H72       DT  12  36.331  30.499  33.362
  136    H73   DT  12           H73       DT  12  37.551  30.115  34.574
  137    H6    DT  12           H6        DT  12  36.731  27.130  33.277
  138    H5'   DA  13           H5'        A  13  40.257  21.931  32.463
  139   H5''   DA  13          H5''        A  13  40.667  20.889  33.822
  140    H4'   DA  13           H4'        A  13  42.645  21.737  32.865
  141    H3'   DA  13           H3'        A  13  42.136  22.705  35.622
  142    H2'   DA  13           H2'        A  13  42.833  24.814  35.408
  143   H2''   DA  13          H2''        A  13  44.319  24.041  34.804
  144    H1'   DA  13           H1'        A  13  44.118  24.365  32.934
  145    H8    DA  13           H8         A  13  44.796  26.773  32.422
  146    H61   DA  13           H61        A  13  40.829  31.111  34.704
  147    H62   DA  13           H62        A  13  42.364  30.938  33.889
  148    H2    DA  13           H2         A  13  39.301  27.127  35.577
  149    H5'   DG  14           H5'        G  14  44.772  18.620  33.665
  150   H5''   DG  14          H5''        G  14  44.282  20.091  32.642
  151    H4'   DG  14           H4'        G  14  42.920  17.432  32.565
  152    H3'   DG  14           H3'        G  14  45.404  18.167  31.199
  153    H2'   DG  14           H2'        G  14  44.383  19.536  29.857
  154   H2''   DG  14          H2''        G  14  44.406  17.996  28.890
  155    H1'   DG  14           H1'        G  14  42.078  17.600  29.891
  156    H8    DG  14           H8         G  14  43.067  21.070  28.456
  157    H1    DG  14           H1         G  14  37.396  18.413  26.782
  158    H21   DG  14           H21        G  14  37.066  16.589  27.960
  159    H22   DG  14           H22        G  14  38.237  16.161  29.164
  160    H5'   DG  15           H5'        G  15  42.431  14.123  30.574
  161   H5''   DG  15          H5''        G  15  43.666  12.938  30.406
  162    H4'   DG  15           H4'        G  15  41.489  12.241  29.248
  163    H3'   DG  15           H3'        G  15  43.690  12.774  27.337
  164    H2'   DG  15           H2'        G  15  42.176  13.713  25.742
  165   H2''   DG  15          H2''        G  15  41.452  12.052  25.758
  166    H1'   DG  15           H1'        G  15  39.902  12.524  27.343
  167    H8    DG  15           H8         G  15  37.766  13.019  26.263
  168    H1    DG  15           H1         G  15  39.949  18.392  23.589
  169    H21   DG  15           H21        G  15  41.965  18.765  24.289
  170    H22   DG  15           H22        G  15  42.598  17.838  25.638
  171    H5'   DG  16           H5'        G  16  40.612   9.553  27.241
  172   H5''   DG  16          H5''        G  16  41.268   7.952  26.737
  173    H4'   DG  16           H4'        G  16  39.020   8.057  25.797
  174    H3'   DG  16           H3'        G  16  41.275   7.971  23.948
  175    H2'   DG  16           H2'        G  16  40.410   9.671  22.577
  176   H2''   DG  16          H2''        G  16  39.060   8.435  22.249
  177    H1'   DG  16           H1'        G  16  37.725   9.526  23.817
  178    H8    DG  16           H8         G  16  40.662  11.825  23.842
  179    H1    DG  16           H1         G  16  35.534  14.261  20.804
  180    H21   DG  16           H21        G  16  33.917  12.799  20.811
  181    H22   DG  16           H22        G  16  34.283  11.177  21.386
  182    H5'   DT  17           H5'       DT  17  42.982   5.417  23.089
  183   H5''   DT  17          H5''       DT  17  42.365   6.740  22.295
  184    H4'   DT  17           H4'       DT  17  43.835   5.278  20.836
  185    H3'   DT  17           H3'       DT  17  41.616   6.794  20.081
  186    H2'   DT  17           H2'       DT  17  40.009   4.935  20.190
  187   H2''   DT  17          H2''       DT  17  40.547   5.106  18.481
  188    H1'   DT  17           H1'       DT  17  42.220   3.530  18.778
  189    H3    DT  17           H3        DT  17  39.075   0.556  17.496
  190    H71   DT  17           H71       DT  17  38.224   1.767  22.773
  191    H72   DT  17           H72       DT  17  37.090   0.666  21.816
  192    H73   DT  17           H73       DT  17  38.476   0.116  22.661
  193    H6    DT  17           H6        DT  17  39.943   2.725  21.777
  194    H5'   DT  18           H5'       DT  18  40.734   8.530  17.118
  195   H5''   DT  18          H5''       DT  18  41.734   7.132  16.606
  196    H4'   DT  18           H4'       DT  18  43.164   8.648  15.403
  197    H3'   DT  18           H3'       DT  18  42.450  10.822  17.065
  198    H2'   DT  18           H2'       DT  18  40.280  11.013  16.008
  199   H2''   DT  18          H2''       DT  18  41.156  12.085  15.084
  200    H1'   DT  18           H1'       DT  18  41.742  10.391  13.378
  201    H3    DT  18           H3        DT  18  36.995   8.445  12.904
  202    H71   DT  18           H71       DT  18  38.413  11.570   9.487
  203    H72   DT  18           H72       DT  18  37.132  12.375  10.389
  204    H73   DT  18           H73       DT  18  38.868  12.814  10.487
  205    H6    DT  18           H6        DT  18  40.318  11.721  12.104
  206    H5'   DA  19           H5'        A  19  44.979  13.617  17.354
  207   H5''   DA  19          H5''        A  19  46.494  12.787  17.993
  208    H4'   DA  19           H4'        A  19  45.199  14.173  19.606
  209    H3'   DA  19           H3'        A  19  46.209  11.622  20.219
  210    H2'   DA  19           H2'        A  19  43.999  10.497  19.709
  211   H2''   DA  19          H2''        A  19  43.976  10.675  21.479
  212    H1'   DA  19           H1'        A  19  42.821  12.845  21.231
  213    H8    DA  19           H8         A  19  41.707   9.581  20.571
  214    H61   DA  19           H61        A  19  36.406  11.747  18.314
  215    H62   DA  19           H62        A  19  37.106  10.380  19.104
  216    H2    DA  19           H2         A  19  39.103  15.159  18.599
  217    H5'   DG  20           H5'        G  20  47.272  14.519  19.497
  218   H5''   DG  20          H5''        G  20  48.498  15.366  20.350
  219    H4'   DG  20           H4'        G  20  47.314  16.763  18.787
  220    H3'   DG  20           H3'        G  20  47.341  17.528  21.636
  221    H2'   DG  20           H2'        G  20  45.052  17.899  21.498
  222   H2''   DG  20          H2''        G  20  45.609  19.488  20.732
  223    H1'   DG  20           H1'        G  20  45.461  18.569  18.586
  224    H8    DG  20           H8         G  20  43.344  19.321  17.578
  225    H1    DG  20           H1         G  20  39.825  15.513  21.293
  226    H21   DG  20           H21        G  20  40.999  14.500  22.654
  227    H22   DG  20           H22        G  20  42.733  14.779  22.760
  228    H5'   DG  21           H5'        G  21  47.456  21.387  18.557
  229   H5''   DG  21          H5''        G  21  48.422  22.490  19.490
  230    H4'   DG  21           H4'        G  21  46.307  23.474  18.717
  231    H3'   DG  21           H3'        G  21  47.161  23.611  21.355
  232    H2'   DG  21           H2'        G  21  45.255  22.494  22.335
  233   H2''   DG  21          H2''        G  21  44.536  24.049  22.106
  234    H1'   DG  21           H1'        G  21  43.541  23.343  20.060
  235    H8    DG  21           H8         G  21  44.506  20.513  22.664
  236    H1    DG  21           H1         G  21  38.341  20.742  20.845
  237    H21   DG  21           H21        G  21  38.175  21.971  18.963
  238    H22   DG  21           H22        G  21  39.556  22.786  18.289
  239    H5'   DG  22           H5'        G  22  44.489  28.094  20.781
  240   H5''   DG  22          H5''        G  22  43.322  27.708  22.049
  241    H4'   DG  22           H4'        G  22  44.132  25.758  19.826
  242    H3'   DG  22           H3'        G  22  42.348  28.141  19.766
  243   HO3'   DG  22          HO3'        G  22  43.714  27.356  18.186
  244    H2'   DG  22           H2'        G  22  40.497  27.287  20.317
  245   H2''   DG  22          H2''        G  22  40.533  26.294  18.817
  246    H1'   DG  22           H1'        G  22  41.482  24.483  19.821
  247    H8    DG  22           H8         G  22  38.452  25.185  20.235
  248    H1    DG  22           H1         G  22  39.802  21.882  25.519
  249    H21   DG  22           H21        G  22  41.942  21.805  25.920
  250    H22   DG  22           H22        G  22  43.011  22.900  25.080
  251    H1   2FJ 101           H1       2FJ  23  33.439  26.799  25.793
  252    H2   2FJ 101           H2       2FJ  23  32.134  24.893  26.511
  253    H3   2FJ 101           H3       2FJ  23  33.294  22.769  27.200
  254    H4   2FJ 101           H4       2FJ  23  39.721  27.231  26.853
  255    H5   2FJ 101           H5       2FJ  23  40.964  25.163  27.550
  256    H6   2FJ 101           H6       2FJ  23  39.889  23.054  27.919
  257    H7   2FJ 101           H7       2FJ  23  34.007  29.246  27.507
  258    H8   2FJ 101           H8       2FJ  23  32.311  30.805  26.600
  259    H9   2FJ 101           H9       2FJ  23  32.158  31.102  24.151
  260    H10  2FJ 101           H10      2FJ  23  33.953  30.020  22.748
  261    H12  2FJ 101           H12      2FJ  23  39.359  27.034  22.203
  262    H13  2FJ 101           H13      2FJ  23  38.004  28.478  20.744
  263    H14  2FJ 101           H14      2FJ  23  35.913  29.490  21.593
  264    H15  2FJ 101           H15      2FJ  23  38.818  29.356  24.713
  265    H16  2FJ 101           H16      2FJ  23  40.204  31.151  25.187
  266    H17  2FJ 101           H17      2FJ  23  40.048  32.314  27.479
  267    H18  2FJ 101           H18      2FJ  23  38.328  31.423  29.212
  268    H19  2FJ 101           H19      2FJ  23  35.060  26.531  29.052
  269    H20  2FJ 101           H20      2FJ  23  34.249  27.576  31.108
  270    H21  2FJ 101           H21      2FJ  23  34.826  29.970  31.613
  271    H22  2FJ 101           H22      2FJ  23  36.463  31.076  30.234
  272    H23  2FJ 101           H23      2FJ  23  32.714  17.210  31.375
  273    H24  2FJ 101           H24      2FJ  23  31.841  18.550  29.320
  274    H25  2FJ 101           H25      2FJ  23  33.233  19.933  28.096
  275    H26  2FJ 101           H26      2FJ  23  38.798  17.904  33.331
  276    H27  2FJ 101           H27      2FJ  23  40.199  19.443  32.315
  277    H28  2FJ 101           H28      2FJ  23  39.504  20.801  30.246
  278    H29  2FJ 101           H29      2FJ  23  34.348  14.180  32.960
  279    H30  2FJ 101           H30      2FJ  23  32.042  13.478  32.898
  280    H31  2FJ 101           H31      2FJ  23  30.279  14.909  33.628
  281    H32  2FJ 101           H32      2FJ  23  30.802  17.134  34.626
  282    H33  2FJ 101           H33      2FJ  23  36.351  19.988  33.941
  283    H34  2FJ 101           H34      2FJ  23  35.162  21.782  34.953
  284    H35  2FJ 101           H35      2FJ  23  32.682  21.536  35.410
  285    H36  2FJ 101           H36      2FJ  23  31.656  19.305  35.144
  286    H37  2FJ 101           H37      2FJ  23  35.442  15.630  29.985
  287    H38  2FJ 101           H38      2FJ  23  36.526  13.639  29.004
  288    H39  2FJ 101           H39      2FJ  23  37.933  12.234  30.246
  289    H40  2FJ 101           H40      2FJ  23  38.693  13.074  32.617
  290    H41  2FJ 101           H41      2FJ  23  36.400  17.606  35.897
  291    H42  2FJ 101           H42      2FJ  23  38.341  17.132  37.122
  292    H43  2FJ 101           H43      2FJ  23  40.112  15.525  36.233
  293    H44  2FJ 101           H44      2FJ  23  39.580  14.372  34.106
  294    H11  2FJ 101           H11      2FJ  23  38.439  26.279  24.362
  Start of MODEL    4
    1    H5'   DA   1           H5'        A   1  33.602  10.933  35.111
    2   H5''   DA   1          H5''        A   1  32.987  11.095  33.453
    3    H4'   DA   1           H4'        A   1  35.118  11.162  33.101
    4    H3'   DA   1           H3'        A   1  33.798   9.130  32.057
    5    H2'   DA   1           H2'        A   1  34.884   7.217  33.060
    6   H2''   DA   1          H2''        A   1  36.230   7.830  31.859
    7    H1'   DA   1           H1'        A   1  37.349   8.819  33.522
    8    H8    DA   1           H8         A   1  38.610   6.900  34.832
    9    H61   DA   1           H61        A   1  34.779   4.556  39.069
   10    H62   DA   1           H62        A   1  36.401   4.308  38.703
   11    H2    DA   1           H2         A   1  32.608   7.393  37.121
   12   HO5'   DA   1          HO5'        A   1  33.145   8.576  34.677
   13    H5'   DG   2           H5'        G   2  32.847  10.883  31.226
   14   H5''   DG   2          H5''        G   2  32.407   9.834  29.888
   15    H4'   DG   2           H4'        G   2  31.077  11.807  30.163
   16    H3'   DG   2           H3'        G   2  32.750  11.306  27.683
   17    H2'   DG   2           H2'        G   2  31.907  13.204  26.720
   18   H2''   DG   2          H2''        G   2  30.287  13.089  27.498
   19    H1'   DG   2           H1'        G   2  31.306  14.723  29.071
   20    H8    DG   2           H8         G   2  34.928  13.414  28.327
   21    H1    DG   2           H1         G   2  33.512  19.145  25.627
   22    H21   DG   2           H21        G   2  31.126  19.400  25.742
   23    H22   DG   2           H22        G   2  30.051  18.258  26.484
   24    H5'   DG   3           H5'        G   3  28.643  12.093  26.564
   25   H5''   DG   3          H5''        G   3  27.924  10.922  25.466
   26    H4'   DG   3           H4'        G   3  27.573  13.190  24.723
   27    H3'   DG   3           H3'        G   3  28.685  11.211  23.082
   28    H2'   DG   3           H2'        G   3  30.363  12.532  22.527
   29   H2''   DG   3          H2''        G   3  29.358  13.432  21.373
   30    H1'   DG   3           H1'        G   3  28.706  14.957  23.315
   31    H8    DG   3           H8         G   3  29.694  16.685  21.973
   32    H1    DG   3           H1         G   3  35.776  15.522  23.741
   33    H21   DG   3           H21        G   3  35.721  13.691  25.023
   34    H22   DG   3           H22        G   3  34.275  12.735  25.275
   35    H5'   DG   4           H5'        G   4  26.859  14.353  20.640
   36   H5''   DG   4          H5''        G   4  25.781  13.856  19.434
   37    H4'   DG   4           H4'        G   4  27.198  15.139  18.193
   38    H3'   DG   4           H3'        G   4  27.461  12.374  17.440
   39    H2'   DG   4           H2'        G   4  29.419  12.217  18.745
   40   H2''   DG   4          H2''        G   4  29.910  12.470  17.010
   41    H1'   DG   4           H1'        G   4  29.858  14.934  17.590
   42    H8    DG   4           H8         G   4  31.480  12.643  20.314
   43    H1    DG   4           H1         G   4  34.766  17.915  18.608
   44    H21   DG   4           H21        G   4  33.367  19.045  17.170
   45    H22   DG   4           H22        G   4  31.738  18.468  16.714
   46    H5'   DT   5           H5'       DT   5  25.905  17.521  15.881
   47   H5''   DT   5          H5''       DT   5  26.987  17.262  14.458
   48    H4'   DT   5           H4'       DT   5  27.719  19.231  15.084
   49    H3'   DT   5           H3'       DT   5  29.520  17.107  15.922
   50    H2'   DT   5           H2'       DT   5  29.131  17.079  18.152
   51   H2''   DT   5          H2''       DT   5  30.230  18.441  18.172
   52    H1'   DT   5           H1'       DT   5  28.838  20.014  18.158
   53    H3    DT   5           H3        DT   5  27.116  20.710  22.130
   54    H71   DT   5           H71       DT   5  25.919  16.002  22.052
   55    H72   DT   5           H72       DT   5  24.554  16.968  22.021
   56    H73   DT   5           H73       DT   5  24.924  15.961  20.576
   57    H6    DT   5           H6        DT   5  26.603  17.109  19.037
   58    H5'   DT   6           H5'       DT   6  33.385  19.115  14.801
   59   H5''   DT   6          H5''       DT   6  33.229  19.370  12.982
   60    H4'   DT   6           H4'       DT   6  35.215  17.903  13.293
   61    H3'   DT   6           H3'       DT   6  32.802  16.845  12.023
   62    H2'   DT   6           H2'       DT   6  32.710  15.036  13.294
   63   H2''   DT   6          H2''       DT   6  34.051  14.558  12.262
   64    H1'   DT   6           H1'       DT   6  35.622  15.418  13.711
   65    H3    DT   6           H3        DT   6  36.750  13.677  17.653
   66    H71   DT   6           H71       DT   6  32.974  10.687  16.494
   67    H72   DT   6           H72       DT   6  31.913  11.974  15.946
   68    H73   DT   6           H73       DT   6  32.095  11.768  17.656
   69    H6    DT   6           H6        DT   6  32.885  13.439  14.816
   70    H5'   DA   7           H5'        A   7  35.240  19.640  11.784
   71   H5''   DA   7          H5''        A   7  36.280  20.477  10.515
   72    H4'   DA   7           H4'        A   7  37.361  20.424  12.544
   73    H3'   DA   7           H3'        A   7  38.335  19.664  10.105
   74    H2'   DA   7           H2'        A   7  38.544  17.302  10.694
   75   H2''   DA   7          H2''        A   7  40.217  18.012  11.104
   76    H1'   DA   7           H1'        A   7  39.367  18.360  13.325
   77    H8    DA   7           H8         A   7  37.112  15.680  11.677
   78    H61   DA   7           H61        A   7  39.877  11.451  15.299
   79    H62   DA   7           H62        A   7  38.582  11.738  14.140
   80    H2    DA   7           H2         A   7  41.534  15.375  16.282
   81    H5'   DG   8           H5'        G   8  36.923  22.516  10.445
   82   H5''   DG   8          H5''        G   8  37.878  23.921  10.829
   83    H4'   DG   8           H4'        G   8  35.476  24.031  11.800
   84    H3'   DG   8           H3'        G   8  37.921  24.803  13.265
   85    H2'   DG   8           H2'        G   8  37.692  23.106  14.782
   86   H2''   DG   8          H2''        G   8  36.598  24.363  15.423
   87    H1'   DG   8           H1'        G   8  34.641  23.324  14.366
   88    H8    DG   8           H8         G   8  33.443  21.797  15.819
   89    H1    DG   8           H1         G   8  38.698  18.380  17.401
   90    H21   DG   8           H21        G   8  40.303  18.840  16.084
   91    H22   DG   8           H22        G   8  40.185  20.144  14.898
   92    H5'   DG   9           H5'        G   9  33.784  25.314  14.435
   93   H5''   DG   9          H5''        G   9  33.178  26.742  15.270
   94    H4'   DG   9           H4'        G   9  32.190  24.732  16.090
   95    H3'   DG   9           H3'        G   9  33.361  26.927  17.625
   96    H2'   DG   9           H2'        G   9  34.786  25.647  18.777
   97   H2''   DG   9          H2''        G   9  33.427  25.364  19.815
   98    H1'   DG   9           H1'        G   9  32.702  23.473  18.412
   99    H8    DG   9           H8         G   9  36.551  23.884  18.379
  100    H1    DG   9           H1         G   9  34.169  18.978  21.776
  101    H21   DG   9           H21        G   9  32.005  19.189  21.713
  102    H22   DG   9           H22        G   9  31.158  20.569  21.058
  103    H5'   DG  10           H5'        G  10  28.250  26.169  20.575
  104   H5''   DG  10          H5''        G  10  29.007  27.624  21.250
  105    H4'   DG  10           H4'        G  10  28.126  26.360  22.975
  106    H3'   DG  10           H3'        G  10  31.231  26.591  23.060
  107    H2'   DG  10           H2'        G  10  31.223  25.060  24.874
  108   H2''   DG  10          H2''        G  10  29.643  25.612  25.393
  109    H1'   DG  10           H1'        G  10  28.632  24.019  24.355
  110    H8    DG  10           H8         G  10  29.302  21.465  24.597
  111    H1    DG  10           H1         G  10  35.464  22.486  23.372
  112    H21   DG  10           H21        G  10  35.706  24.442  22.262
  113    H22   DG  10           H22        G  10  34.323  25.455  21.946
  114    H5'   DT  11           H5'       DT  11  33.166  27.073  24.850
  115   H5''   DT  11          H5''       DT  11  32.435  26.112  26.174
  116    H4'   DT  11           H4'       DT  11  34.808  26.682  26.676
  117    H3'   DT  11           H3'       DT  11  32.631  26.899  28.472
  118    H2'   DT  11           H2'       DT  11  32.259  29.225  28.475
  119   H2''   DT  11          H2''       DT  11  33.479  29.090  29.704
  120    H1'   DT  11           H1'       DT  11  35.296  29.340  28.178
  121    H3    DT  11           H3        DT  11  35.970  33.518  27.424
  122    H71   DT  11           H71       DT  11  31.301  34.052  27.434
  123    H72   DT  11           H72       DT  11  31.130  33.737  25.723
  124    H73   DT  11           H73       DT  11  30.535  32.572  26.959
  125    H6    DT  11           H6        DT  11  32.089  30.767  26.924
  126    H5'   DT  12           H5'       DT  12  36.826  24.533  29.987
  127   H5''   DT  12          H5''       DT  12  35.938  23.573  31.265
  128    H4'   DT  12           H4'       DT  12  38.274  23.791  31.877
  129    H3'   DT  12           H3'       DT  12  36.527  25.250  33.620
  130    H2'   DT  12           H2'       DT  12  38.440  26.123  34.706
  131   H2''   DT  12          H2''       DT  12  39.394  24.721  34.420
  132    H1'   DT  12           H1'       DT  12  40.060  25.226  32.558
  133    H3    DT  12           H3        DT  12  42.401  29.153  32.827
  134    H71   DT  12           H71       DT  12  37.293  30.340  34.140
  135    H72   DT  12           H72       DT  12  37.973  31.361  32.916
  136    H73   DT  12           H73       DT  12  38.775  31.212  34.518
  137    H6    DT  12           H6        DT  12  37.738  28.002  33.170
  138    H5'   DA  13           H5'        A  13  39.520  22.210  33.602
  139   H5''   DA  13          H5''        A  13  39.892  20.892  34.657
  140    H4'   DA  13           H4'        A  13  41.871  21.943  34.082
  141    H3'   DA  13           H3'        A  13  41.173  22.082  37.020
  142    H2'   DA  13           H2'        A  13  42.029  24.224  37.262
  143   H2''   DA  13          H2''        A  13  43.603  23.484  36.874
  144    H1'   DA  13           H1'        A  13  43.502  23.750  34.703
  145    H8    DA  13           H8         A  13  44.851  25.922  34.572
  146    H61   DA  13           H61        A  13  41.725  30.607  37.013
  147    H62   DA  13           H62        A  13  43.305  30.201  36.246
  148    H2    DA  13           H2         A  13  39.076  27.352  36.984
  149    H5'   DG  14           H5'        G  14  44.254  19.174  33.769
  150   H5''   DG  14          H5''        G  14  43.591  20.648  32.989
  151    H4'   DG  14           H4'        G  14  42.363  17.953  32.431
  152    H3'   DG  14           H3'        G  14  44.926  18.625  31.617
  153    H2'   DG  14           H2'        G  14  43.892  19.812  29.824
  154   H2''   DG  14          H2''        G  14  43.829  18.226  29.050
  155    H1'   DG  14           H1'        G  14  41.536  17.951  30.085
  156    H8    DG  14           H8         G  14  42.501  21.228  28.256
  157    H1    DG  14           H1         G  14  37.096  18.006  26.696
  158    H21   DG  14           H21        G  14  37.190  16.143  27.814
  159    H22   DG  14           H22        G  14  38.303  16.009  29.172
  160    H5'   DG  15           H5'        G  15  41.875  15.770  30.443
  161   H5''   DG  15          H5''        G  15  42.680  14.233  30.849
  162    H4'   DG  15           H4'        G  15  40.643  13.698  29.745
  163    H3'   DG  15           H3'        G  15  42.984  13.255  27.950
  164    H2'   DG  15           H2'        G  15  41.761  13.723  26.050
  165   H2''   DG  15          H2''        G  15  40.587  12.376  26.563
  166    H1'   DG  15           H1'        G  15  39.428  13.693  27.983
  167    H8    DG  15           H8         G  15  37.541  13.841  26.353
  168    H1    DG  15           H1         G  15  39.962  18.651  23.042
  169    H21   DG  15           H21        G  15  41.888  18.692  23.466
  170    H22   DG  15           H22        G  15  42.667  17.981  24.851
  171    H5'   DG  16           H5'        G  16  39.571   9.938  27.957
  172   H5''   DG  16          H5''        G  16  40.262   8.284  27.805
  173    H4'   DG  16           H4'        G  16  38.544   8.522  26.199
  174    H3'   DG  16           H3'        G  16  41.341   7.908  25.521
  175    H2'   DG  16           H2'        G  16  41.741  10.073  24.435
  176   H2''   DG  16          H2''        G  16  41.059   9.184  23.082
  177    H1'   DG  16           H1'        G  16  38.952   9.701  23.523
  178    H8    DG  16           H8         G  16  41.556  12.374  23.913
  179    H1    DG  16           H1         G  16  36.098  14.329  21.077
  180    H21   DG  16           H21        G  16  34.627  12.599  21.194
  181    H22   DG  16           H22        G  16  34.881  11.262  22.246
  182    H5'   DT  17           H5'       DT  17  41.962   4.718  25.116
  183   H5''   DT  17          H5''       DT  17  42.303   6.110  24.107
  184    H4'   DT  17           H4'       DT  17  43.780   4.243  23.474
  185    H3'   DT  17           H3'       DT  17  42.386   5.637  21.502
  186    H2'   DT  17           H2'       DT  17  40.491   3.786  21.409
  187   H2''   DT  17          H2''       DT  17  41.601   3.403  20.093
  188    H1'   DT  17           H1'       DT  17  42.573   1.681  21.367
  189    H3    DT  17           H3        DT  17  39.041  -1.267  21.378
  190    H71   DT  17           H71       DT  17  36.702   1.966  24.113
  191    H72   DT  17           H72       DT  17  37.473   0.824  25.252
  192    H73   DT  17           H73       DT  17  38.130   2.451  25.004
  193    H6    DT  17           H6        DT  17  39.732   2.852  23.570
  194    H5'   DT  18           H5'       DT  18  44.192   4.734  18.048
  195   H5''   DT  18          H5''       DT  18  45.811   5.270  18.154
  196    H4'   DT  18           H4'       DT  18  45.137   6.306  16.325
  197    H3'   DT  18           H3'       DT  18  45.699   7.908  18.538
  198    H2'   DT  18           H2'       DT  18  43.356   8.122  19.118
  199   H2''   DT  18          H2''       DT  18  43.585   9.664  18.266
  200    H1'   DT  18           H1'       DT  18  42.966   8.661  16.168
  201    H3    DT  18           H3        DT  18  38.539   9.775  16.837
  202    H71   DT  18           H71       DT  18  38.308   6.158  19.927
  203    H72   DT  18           H72       DT  18  38.062   5.341  18.332
  204    H73   DT  18           H73       DT  18  39.525   4.986  19.305
  205    H6    DT  18           H6        DT  18  41.390   6.401  18.781
  206    H5'   DA  19           H5'        A  19  46.188  12.799  17.420
  207   H5''   DA  19          H5''        A  19  47.244  12.051  18.642
  208    H4'   DA  19           H4'        A  19  45.601  13.822  19.508
  209    H3'   DA  19           H3'        A  19  46.428  11.299  20.635
  210    H2'   DA  19           H2'        A  19  44.276  10.446  20.974
  211   H2''   DA  19          H2''        A  19  43.989  11.570  22.272
  212    H1'   DA  19           H1'        A  19  43.274  13.370  20.859
  213    H8    DA  19           H8         A  19  42.174  10.260  21.437
  214    H61   DA  19           H61        A  19  36.696  11.635  18.842
  215    H62   DA  19           H62        A  19  37.561  10.346  19.764
  216    H2    DA  19           H2         A  19  39.440  14.867  17.983
  217    H5'   DG  20           H5'        G  20  47.949  14.545  19.061
  218   H5''   DG  20          H5''        G  20  48.894  15.875  19.923
  219    H4'   DG  20           H4'        G  20  47.743  16.784  17.854
  220    H3'   DG  20           H3'        G  20  47.446  17.803  20.639
  221    H2'   DG  20           H2'        G  20  45.306  18.726  19.971
  222   H2''   DG  20          H2''        G  20  46.058  19.362  18.525
  223    H1'   DG  20           H1'        G  20  45.664  17.639  17.118
  224    H8    DG  20           H8         G  20  43.505  18.850  16.300
  225    H1    DG  20           H1         G  20  40.085  16.057  20.923
  226    H21   DG  20           H21        G  20  41.512  15.065  22.383
  227    H22   DG  20           H22        G  20  43.217  15.383  22.363
  228    H5'   DG  21           H5'        G  21  47.405  21.119  18.142
  229   H5''   DG  21          H5''        G  21  48.350  22.500  18.751
  230    H4'   DG  21           H4'        G  21  46.242  23.341  18.196
  231    H3'   DG  21           H3'        G  21  47.116  23.442  20.851
  232    H2'   DG  21           H2'        G  21  45.333  22.128  21.771
  233   H2''   DG  21          H2''        G  21  44.561  23.679  21.681
  234    H1'   DG  21           H1'        G  21  43.643  23.178  19.321
  235    H8    DG  21           H8         G  21  44.365  20.157  21.607
  236    H1    DG  21           H1         G  21  38.314  20.970  19.605
  237    H21   DG  21           H21        G  21  38.232  22.552  18.138
  238    H22   DG  21           H22        G  21  39.672  22.984  17.298
  239    H5'   DG  22           H5'        G  22  44.299  27.567  20.031
  240   H5''   DG  22          H5''        G  22  43.202  27.554  21.432
  241    H4'   DG  22           H4'        G  22  43.492  25.116  19.383
  242    H3'   DG  22           H3'        G  22  42.269  27.780  18.895
  243   HO3'   DG  22          HO3'        G  22  42.824  26.040  17.286
  244    H2'   DG  22           H2'        G  22  40.553  27.253  20.404
  245   H2''   DG  22          H2''        G  22  39.873  26.615  18.860
  246    H1'   DG  22           H1'        G  22  40.894  24.324  19.364
  247    H8    DG  22           H8         G  22  38.286  25.702  20.158
  248    H1    DG  22           H1         G  22  39.143  21.335  24.771
  249    H21   DG  22           H21        G  22  41.159  20.823  24.816
  250    H22   DG  22           H22        G  22  42.374  21.371  23.612
  251    H1   2FJ 101           H1       2FJ  23  37.949  25.574  25.875
  252    H2   2FJ 101           H2       2FJ  23  36.271  23.778  25.802
  253    H3   2FJ 101           H3       2FJ  23  36.167  22.043  27.468
  254    H4   2FJ 101           H4       2FJ  23  42.587  25.456  29.948
  255    H5   2FJ 101           H5       2FJ  23  42.966  23.864  31.625
  256    H6   2FJ 101           H6       2FJ  23  41.256  22.006  32.011
  257    H7   2FJ 101           H7       2FJ  23  38.941  28.656  26.715
  258    H8   2FJ 101           H8       2FJ  23  38.525  29.604  24.406
  259    H9   2FJ 101           H9       2FJ  23  39.358  28.527  22.415
  260    H10  2FJ 101           H10      2FJ  23  40.966  26.658  22.616
  261    H12  2FJ 101           H12      2FJ  23  44.569  23.088  26.201
  262    H13  2FJ 101           H13      2FJ  23  44.240  23.609  23.930
  263    H14  2FJ 101           H14      2FJ  23  42.518  25.169  23.161
  264    H15  2FJ 101           H15      2FJ  23  43.653  26.472  27.210
  265    H16  2FJ 101           H16      2FJ  23  45.310  27.757  28.448
  266    H17  2FJ 101           H17      2FJ  23  44.572  29.258  30.316
  267    H18  2FJ 101           H18      2FJ  23  42.239  29.733  30.742
  268    H19  2FJ 101           H19      2FJ  23  37.554  26.487  29.053
  269    H20  2FJ 101           H20      2FJ  23  36.446  28.476  29.914
  270    H21  2FJ 101           H21      2FJ  23  37.702  30.490  30.396
  271    H22  2FJ 101           H22      2FJ  23  40.058  30.613  29.944
  272    H23  2FJ 101           H23      2FJ  23  32.694  16.950  31.479
  273    H24  2FJ 101           H24      2FJ  23  32.573  18.812  29.801
  274    H25  2FJ 101           H25      2FJ  23  34.633  20.175  29.362
  275    H26  2FJ 101           H26      2FJ  23  38.024  15.946  34.970
  276    H27  2FJ 101           H27      2FJ  23  40.038  17.334  34.701
  277    H28  2FJ 101           H28      2FJ  23  40.002  19.201  32.962
  278    H29  2FJ 101           H29      2FJ  23  33.431  13.446  32.461
  279    H30  2FJ 101           H30      2FJ  23  30.970  12.579  32.690
  280    H31  2FJ 101           H31      2FJ  23  29.420  13.989  34.053
  281    H32  2FJ 101           H32      2FJ  23  30.152  16.013  35.091
  282    H33  2FJ 101           H33      2FJ  23  35.700  18.762  34.799
  283    H34  2FJ 101           H34      2FJ  23  34.476  20.561  35.543
  284    H35  2FJ 101           H35      2FJ  23  32.009  20.181  36.370
  285    H36  2FJ 101           H36      2FJ  23  30.969  18.044  35.804
  286    H37  2FJ 101           H37      2FJ  23  35.355  15.201  30.569
  287    H38  2FJ 101           H38      2FJ  23  36.939  13.617  29.256
  288    H39  2FJ 101           H39      2FJ  23  38.223  11.897  30.611
  289    H40  2FJ 101           H40      2FJ  23  38.116  12.077  33.158
  290    H41  2FJ 101           H41      2FJ  23  34.696  15.691  36.716
  291    H42  2FJ 101           H42      2FJ  23  35.776  14.431  38.335
  292    H43  2FJ 101           H43      2FJ  23  37.099  12.399  37.744
  293    H44  2FJ 101           H44      2FJ  23  37.632  11.995  35.268
  294    H11  2FJ 101           H11      2FJ  23  42.736  23.836  27.906
  Start of MODEL    5
    1    H5'   DA   1           H5'        A   1  32.699  13.582  35.245
    2   H5''   DA   1          H5''        A   1  31.877  13.312  33.685
    3    H4'   DA   1           H4'        A   1  34.112  12.783  33.379
    4    H3'   DA   1           H3'        A   1  32.416  10.835  32.813
    5    H2'   DA   1           H2'        A   1  32.686   9.427  34.717
    6   H2''   DA   1          H2''        A   1  34.030   8.789  33.717
    7    H1'   DA   1           H1'        A   1  35.638  10.266  34.990
    8    H8    DA   1           H8         A   1  36.194   8.398  36.631
    9    H61   DA   1           H61        A   1  32.147   8.248  41.478
   10    H62   DA   1           H62        A   1  33.587   7.560  40.769
   11    H2    DA   1           H2         A   1  30.702  11.215  38.585
   12   HO5'   DA   1          HO5'        A   1  31.870  11.482  35.782
   13    H5'   DG   2           H5'        G   2  31.721  11.902  31.181
   14   H5''   DG   2          H5''        G   2  31.595  10.540  30.063
   15    H4'   DG   2           H4'        G   2  30.461  12.676  29.227
   16    H3'   DG   2           H3'        G   2  32.673  11.150  27.750
   17    H2'   DG   2           H2'        G   2  32.897  12.690  26.272
   18   H2''   DG   2          H2''        G   2  31.124  12.811  26.096
   19    H1'   DG   2           H1'        G   2  31.077  14.666  27.410
   20    H8    DG   2           H8         G   2  34.717  14.089  28.339
   21    H1    DG   2           H1         G   2  33.878  18.865  24.308
   22    H21   DG   2           H21        G   2  31.704  18.992  23.714
   23    H22   DG   2           H22        G   2  30.709  17.570  23.971
   24    H5'   DG   3           H5'        G   3  28.818  12.061  25.491
   25   H5''   DG   3          H5''        G   3  28.435  10.423  24.804
   26    H4'   DG   3           H4'        G   3  28.123  12.252  23.090
   27    H3'   DG   3           H3'        G   3  30.546  10.590  22.828
   28    H2'   DG   3           H2'        G   3  31.484  12.016  21.358
   29   H2''   DG   3          H2''        G   3  30.111  12.305  20.369
   30    H1'   DG   3           H1'        G   3  29.126  13.977  21.826
   31    H8    DG   3           H8         G   3  30.067  15.688  20.401
   32    H1    DG   3           H1         G   3  35.696  15.525  23.325
   33    H21   DG   3           H21        G   3  35.814  13.856  24.522
   34    H22   DG   3           H22        G   3  34.465  12.642  24.588
   35    H5'   DG   4           H5'        G   4  27.251  11.878  19.680
   36   H5''   DG   4          H5''        G   4  26.852  10.895  18.369
   37    H4'   DG   4           H4'        G   4  27.314  13.183  17.566
   38    H3'   DG   4           H3'        G   4  28.450  10.828  16.346
   39    H2'   DG   4           H2'        G   4  30.709  11.368  16.999
   40   H2''   DG   4          H2''        G   4  30.658  12.184  15.463
   41    H1'   DG   4           H1'        G   4  30.022  14.326  16.775
   42    H8    DG   4           H8         G   4  31.953  11.579  18.886
   43    H1    DG   4           H1         G   4  34.897  17.151  18.102
   44    H21   DG   4           H21        G   4  33.752  18.409  16.773
   45    H22   DG   4           H22        G   4  32.286  17.781  16.010
   46    H5'   DT   5           H5'       DT   5  27.929   9.704  13.519
   47   H5''   DT   5          H5''       DT   5  29.288  10.803  14.192
   48    H4'   DT   5           H4'       DT   5  30.139   9.738  12.194
   49    H3'   DT   5           H3'       DT   5  29.964  12.453  12.009
   50    H2'   DT   5           H2'       DT   5  27.741  12.300  10.758
   51   H2''   DT   5          H2''       DT   5  28.809  12.462   9.446
   52    H1'   DT   5           H1'       DT   5  29.284  10.043   9.368
   53    H3    DT   5           H3        DT   5  25.930  10.584   6.204
   54    H71   DT   5           H71       DT   5  23.113   8.049   9.442
   55    H72   DT   5           H72       DT   5  23.994   8.741  10.901
   56    H73   DT   5           H73       DT   5  22.914   9.677  10.103
   57    H6    DT   5           H6        DT   5  26.090   9.689  10.913
   58    H5'   DT   6           H5'       DT   6  30.295  14.336  11.141
   59   H5''   DT   6          H5''       DT   6  31.377  15.252  10.192
   60    H4'   DT   6           H4'       DT   6  30.689  16.306  12.311
   61    H3'   DT   6           H3'       DT   6  33.276  16.418  11.109
   62    H2'   DT   6           H2'       DT   6  34.094  14.641  12.401
   63   H2''   DT   6          H2''       DT   6  34.709  15.951  13.432
   64    H1'   DT   6           H1'       DT   6  32.854  15.839  14.877
   65    H3    DT   6           H3        DT   6  35.519  12.349  16.878
   66    H71   DT   6           H71       DT   6  32.524   9.329  14.583
   67    H72   DT   6           H72       DT   6  33.676   9.588  13.218
   68    H73   DT   6           H73       DT   6  32.062  10.246  13.174
   69    H6    DT   6           H6        DT   6  32.274  12.576  13.265
   70    H5'   DA   7           H5'        A   7  34.966  18.757  14.516
   71   H5''   DA   7          H5''        A   7  35.178  20.407  13.948
   72    H4'   DA   7           H4'        A   7  37.429  19.379  14.561
   73    H3'   DA   7           H3'        A   7  36.995  20.548  12.131
   74    H2'   DA   7           H2'        A   7  36.803  18.678  10.832
   75   H2''   DA   7          H2''        A   7  38.557  18.444  10.692
   76    H1'   DA   7           H1'        A   7  38.797  16.920  12.307
   77    H8    DA   7           H8         A   7  36.308  16.828   9.757
   78    H61   DA   7           H61        A   7  35.015  11.130  11.959
   79    H62   DA   7           H62        A   7  34.602  12.219  10.686
   80    H2    DA   7           H2         A   7  37.614  12.895  14.684
   81    H5'   DG   8           H5'        G   8  39.169  24.035  13.376
   82   H5''   DG   8          H5''        G   8  38.546  22.509  14.124
   83    H4'   DG   8           H4'        G   8  36.712  24.402  12.617
   84    H3'   DG   8           H3'        G   8  37.837  25.413  14.824
   85    H2'   DG   8           H2'        G   8  37.196  24.037  16.429
   86   H2''   DG   8          H2''        G   8  35.697  24.927  16.392
   87    H1'   DG   8           H1'        G   8  34.585  23.272  14.890
   88    H8    DG   8           H8         G   8  33.439  21.436  16.221
   89    H1    DG   8           H1         G   8  38.971  18.754  17.982
   90    H21   DG   8           H21        G   8  40.696  19.879  16.806
   91    H22   DG   8           H22        G   8  40.157  21.157  15.803
   92    H5'   DG   9           H5'        G   9  33.302  25.633  14.618
   93   H5''   DG   9          H5''        G   9  32.465  27.011  15.285
   94    H4'   DG   9           H4'        G   9  31.608  24.784  16.331
   95    H3'   DG   9           H3'        G   9  32.321  27.020  17.943
   96    H2'   DG   9           H2'        G   9  33.928  25.913  19.070
   97   H2''   DG   9          H2''        G   9  32.519  25.283  20.017
   98    H1'   DG   9           H1'        G   9  32.110  23.475  18.560
   99    H8    DG   9           H8         G   9  35.923  24.240  18.869
  100    H1    DG   9           H1         G   9  34.060  18.582  21.204
  101    H21   DG   9           H21        G   9  31.600  18.536  21.181
  102    H22   DG   9           H22        G   9  30.824  19.847  20.531
  103    H5'   DG  10           H5'        G  10  30.046  27.874  21.399
  104   H5''   DG  10          H5''        G  10  31.393  26.791  21.012
  105    H4'   DG  10           H4'        G  10  29.061  26.675  22.994
  106    H3'   DG  10           H3'        G  10  31.958  26.256  23.629
  107    H2'   DG  10           H2'        G  10  30.943  24.901  25.651
  108   H2''   DG  10          H2''        G  10  29.468  25.867  25.344
  109    H1'   DG  10           H1'        G  10  29.012  23.788  24.466
  110    H8    DG  10           H8         G  10  29.697  21.387  24.820
  111    H1    DG  10           H1         G  10  35.800  22.449  22.897
  112    H21   DG  10           H21        G  10  36.011  24.337  21.813
  113    H22   DG  10           H22        G  10  34.627  25.434  21.766
  114    H5'   DT  11           H5'       DT  11  34.034  27.193  24.049
  115   H5''   DT  11          H5''       DT  11  33.147  26.539  25.343
  116    H4'   DT  11           H4'       DT  11  35.359  26.243  26.019
  117    H3'   DT  11           H3'       DT  11  33.826  27.675  27.658
  118    H2'   DT  11           H2'       DT  11  34.603  29.909  27.112
  119   H2''   DT  11          H2''       DT  11  35.826  29.469  28.250
  120    H1'   DT  11           H1'       DT  11  37.339  28.936  26.774
  121    H3    DT  11           H3        DT  11  38.172  33.173  26.029
  122    H71   DT  11           H71       DT  11  34.269  32.911  22.908
  123    H72   DT  11           H72       DT  11  35.836  33.003  22.118
  124    H73   DT  11           H73       DT  11  34.941  31.547  22.060
  125    H6    DT  11           H6        DT  11  35.200  30.033  24.077
  126    H5'   DT  12           H5'       DT  12  37.535  25.332  29.692
  127   H5''   DT  12          H5''       DT  12  36.404  24.583  30.777
  128    H4'   DT  12           H4'       DT  12  38.850  24.423  31.480
  129    H3'   DT  12           H3'       DT  12  37.093  25.760  33.586
  130    H2'   DT  12           H2'       DT  12  39.130  26.618  34.594
  131   H2''   DT  12          H2''       DT  12  40.035  25.274  34.135
  132    H1'   DT  12           H1'       DT  12  40.899  26.217  32.565
  133    H3    DT  12           H3        DT  12  42.477  30.314  32.812
  134    H71   DT  12           H71       DT  12  38.127  31.176  34.955
  135    H72   DT  12           H72       DT  12  37.163  30.665  33.516
  136    H73   DT  12           H73       DT  12  37.984  32.158  33.526
  137    H6    DT  12           H6        DT  12  37.998  28.542  33.228
  138    H5'   DA  13           H5'        A  13  39.916  22.674  33.723
  139   H5''   DA  13          H5''        A  13  39.889  21.355  34.949
  140    H4'   DA  13           H4'        A  13  42.194  22.148  33.910
  141    H3'   DA  13           H3'        A  13  41.470  22.290  36.756
  142    H2'   DA  13           H2'        A  13  42.718  24.283  37.089
  143   H2''   DA  13          H2''        A  13  44.179  23.323  36.716
  144    H1'   DA  13           H1'        A  13  44.101  23.808  34.466
  145    H8    DA  13           H8         A  13  45.699  25.864  34.185
  146    H61   DA  13           H61        A  13  43.025  31.072  36.347
  147    H62   DA  13           H62        A  13  44.233  30.409  35.263
  148    H2    DA  13           H2         A  13  40.409  27.767  37.457
  149    H5'   DG  14           H5'        G  14  44.149  19.099  33.662
  150   H5''   DG  14          H5''        G  14  43.488  20.578  32.918
  151    H4'   DG  14           H4'        G  14  42.061  18.029  32.571
  152    H3'   DG  14           H3'        G  14  44.803  18.315  31.661
  153    H2'   DG  14           H2'        G  14  44.178  19.798  29.937
  154   H2''   DG  14          H2''        G  14  43.907  18.241  28.953
  155    H1'   DG  14           H1'        G  14  41.731  18.016  29.980
  156    H8    DG  14           H8         G  14  42.938  21.042  28.005
  157    H1    DG  14           H1         G  14  37.272  18.465  26.446
  158    H21   DG  14           H21        G  14  36.871  16.615  28.027
  159    H22   DG  14           H22        G  14  38.231  16.370  29.171
  160    H5'   DG  15           H5'        G  15  42.662  15.888  27.243
  161   H5''   DG  15          H5''        G  15  42.058  16.685  28.687
  162    H4'   DG  15           H4'        G  15  41.911  14.515  29.708
  163    H3'   DG  15           H3'        G  15  43.496  13.406  27.602
  164    H2'   DG  15           H2'        G  15  41.886  13.958  25.850
  165   H2''   DG  15          H2''        G  15  41.426  12.276  26.195
  166    H1'   DG  15           H1'        G  15  39.761  13.031  27.731
  167    H8    DG  15           H8         G  15  37.492  13.346  26.509
  168    H1    DG  15           H1         G  15  39.794  18.441  23.231
  169    H21   DG  15           H21        G  15  41.921  19.002  24.224
  170    H22   DG  15           H22        G  15  42.309  18.147  25.706
  171    H5'   DG  16           H5'        G  16  39.861  10.541  28.077
  172   H5''   DG  16          H5''        G  16  40.503   8.966  28.330
  173    H4'   DG  16           H4'        G  16  38.945   8.786  26.805
  174    H3'   DG  16           H3'        G  16  41.547   8.502  25.594
  175    H2'   DG  16           H2'        G  16  41.383  10.259  24.083
  176   H2''   DG  16          H2''        G  16  40.364   9.143  23.163
  177    H1'   DG  16           H1'        G  16  38.418   9.642  24.018
  178    H8    DG  16           H8         G  16  41.087  12.405  24.057
  179    H1    DG  16           H1         G  16  36.096  13.831  20.436
  180    H21   DG  16           H21        G  16  34.690  12.058  20.410
  181    H22   DG  16           H22        G  16  35.133  10.585  21.265
  182    H5'   DT  17           H5'       DT  17  42.890   5.874  25.178
  183   H5''   DT  17          H5''       DT  17  42.297   7.042  23.982
  184    H4'   DT  17           H4'       DT  17  43.889   5.747  22.947
  185    H3'   DT  17           H3'       DT  17  41.165   5.499  21.877
  186    H2'   DT  17           H2'       DT  17  41.231   3.307  21.738
  187   H2''   DT  17          H2''       DT  17  42.285   3.582  20.241
  188    H1'   DT  17           H1'       DT  17  44.197   3.322  21.747
  189    H3    DT  17           H3        DT  17  40.857  -0.412  23.013
  190    H71   DT  17           H71       DT  17  44.666  -1.909  20.104
  191    H72   DT  17           H72       DT  17  43.412  -1.275  19.046
  192    H73   DT  17           H73       DT  17  44.818  -0.332  19.259
  193    H6    DT  17           H6        DT  17  44.504   1.450  20.602
  194    H5'   DT  18           H5'       DT  18  40.907   7.767  18.577
  195   H5''   DT  18          H5''       DT  18  42.165   6.723  18.032
  196    H4'   DT  18           H4'       DT  18  43.120   8.179  16.623
  197    H3'   DT  18           H3'       DT  18  42.199  10.401  18.128
  198    H2'   DT  18           H2'       DT  18  40.081  10.109  16.901
  199   H2''   DT  18          H2''       DT  18  40.942  11.449  16.050
  200    H1'   DT  18           H1'       DT  18  41.801   9.424  14.566
  201    H3    DT  18           H3        DT  18  36.616   8.190  14.832
  202    H71   DT  18           H71       DT  18  37.763   9.198  10.441
  203    H72   DT  18           H72       DT  18  38.125  10.853  10.700
  204    H73   DT  18           H73       DT  18  39.515   9.674  10.586
  205    H6    DT  18           H6        DT  18  40.457  10.090  12.649
  206    H5'   DA  19           H5'        A  19  43.580  13.011  17.416
  207   H5''   DA  19          H5''        A  19  45.222  13.497  17.862
  208    H4'   DA  19           H4'        A  19  44.175  14.526  19.669
  209    H3'   DA  19           H3'        A  19  44.939  11.943  20.480
  210    H2'   DA  19           H2'        A  19  43.017  10.900  20.545
  211   H2''   DA  19          H2''        A  19  42.719  11.693  22.124
  212    H1'   DA  19           H1'        A  19  41.385  13.388  21.165
  213    H8    DA  19           H8         A  19  41.012  10.087  21.275
  214    H61   DA  19           H61        A  19  36.025  10.210  17.682
  215    H62   DA  19           H62        A  19  37.306   9.090  18.122
  216    H2    DA  19           H2         A  19  37.881  14.250  17.596
  217    H5'   DG  20           H5'        G  20  46.614  14.189  19.666
  218   H5''   DG  20          H5''        G  20  47.880  14.924  20.726
  219    H4'   DG  20           H4'        G  20  47.469  16.280  18.424
  220    H3'   DG  20           H3'        G  20  47.669  17.447  20.996
  221    H2'   DG  20           H2'        G  20  45.366  17.683  21.179
  222   H2''   DG  20          H2''        G  20  45.823  19.304  20.488
  223    H1'   DG  20           H1'        G  20  45.544  18.509  18.216
  224    H8    DG  20           H8         G  20  43.372  20.013  17.870
  225    H1    DG  20           H1         G  20  39.756  15.834  21.240
  226    H21   DG  20           H21        G  20  41.240  14.908  22.797
  227    H22   DG  20           H22        G  20  42.994  15.014  22.495
  228    H5'   DG  21           H5'        G  21  46.547  20.738  17.878
  229   H5''   DG  21          H5''        G  21  47.733  22.057  18.050
  230    H4'   DG  21           H4'        G  21  45.544  23.160  18.063
  231    H3'   DG  21           H3'        G  21  46.995  23.134  20.557
  232    H2'   DG  21           H2'        G  21  45.307  22.362  21.884
  233   H2''   DG  21          H2''        G  21  44.454  23.924  21.523
  234    H1'   DG  21           H1'        G  21  43.318  23.208  19.664
  235    H8    DG  21           H8         G  21  43.947  20.174  22.279
  236    H1    DG  21           H1         G  21  37.925  21.225  20.443
  237    H21   DG  21           H21        G  21  37.949  22.993  18.965
  238    H22   DG  21           H22        G  21  39.434  23.646  18.322
  239    H5'   DG  22           H5'        G  22  44.605  28.013  19.458
  240   H5''   DG  22          H5''        G  22  43.861  28.167  20.975
  241    H4'   DG  22           H4'        G  22  43.649  25.710  19.095
  242    H3'   DG  22           H3'        G  22  42.341  28.229  18.826
  243   HO3'   DG  22          HO3'        G  22  41.750  27.257  17.187
  244    H2'   DG  22           H2'        G  22  40.838  27.701  20.642
  245   H2''   DG  22          H2''        G  22  40.053  26.881  19.252
  246    H1'   DG  22           H1'        G  22  41.134  24.856  19.607
  247    H8    DG  22           H8         G  22  38.385  26.135  20.641
  248    H1    DG  22           H1         G  22  39.678  21.765  25.105
  249    H21   DG  22           H21        G  22  42.077  21.553  25.237
  250    H22   DG  22           H22        G  22  43.127  22.658  24.377
  251    H1   2FJ 101           H1       2FJ  23  38.969  26.501  25.295
  252    H2   2FJ 101           H2       2FJ  23  37.093  24.867  25.053
  253    H3   2FJ 101           H3       2FJ  23  36.766  23.176  26.703
  254    H4   2FJ 101           H4       2FJ  23  43.139  26.111  30.186
  255    H5   2FJ 101           H5       2FJ  23  42.982  24.333  31.873
  256    H6   2FJ 101           H6       2FJ  23  41.290  22.755  31.754
  257    H7   2FJ 101           H7       2FJ  23  39.759  29.293  26.323
  258    H8   2FJ 101           H8       2FJ  23  39.490  30.253  24.196
  259    H9   2FJ 101           H9       2FJ  23  40.930  29.694  22.303
  260    H10  2FJ 101           H10      2FJ  23  42.498  27.640  22.483
  261    H12  2FJ 101           H12      2FJ  23  45.013  23.246  26.051
  262    H13  2FJ 101           H13      2FJ  23  45.442  24.255  23.848
  263    H14  2FJ 101           H14      2FJ  23  44.046  26.200  23.051
  264    H15  2FJ 101           H15      2FJ  23  44.608  27.130  27.367
  265    H16  2FJ 101           H16      2FJ  23  46.289  28.714  28.153
  266    H17  2FJ 101           H17      2FJ  23  45.472  30.612  29.593
  267    H18  2FJ 101           H18      2FJ  23  43.040  30.875  30.034
  268    H19  2FJ 101           H19      2FJ  23  38.420  27.299  28.171
  269    H20  2FJ 101           H20      2FJ  23  37.268  28.944  29.567
  270    H21  2FJ 101           H21      2FJ  23  38.552  30.665  30.734
  271    H22  2FJ 101           H22      2FJ  23  40.975  30.954  30.250
  272    H23  2FJ 101           H23      2FJ  23  33.280  17.292  29.901
  273    H24  2FJ 101           H24      2FJ  23  33.282  19.017  28.175
  274    H25  2FJ 101           H25      2FJ  23  35.170  20.434  27.836
  275    H26  2FJ 101           H26      2FJ  23  37.571  17.236  34.646
  276    H27  2FJ 101           H27      2FJ  23  39.430  18.566  34.708
  277    H28  2FJ 101           H28      2FJ  23  39.860  20.319  32.897
  278    H29  2FJ 101           H29      2FJ  23  33.358  14.678  31.195
  279    H30  2FJ 101           H30      2FJ  23  31.017  14.529  30.632
  280    H31  2FJ 101           H31      2FJ  23  29.287  16.055  31.581
  281    H32  2FJ 101           H32      2FJ  23  30.043  17.826  33.208
  282    H33  2FJ 101           H33      2FJ  23  35.397  20.025  33.949
  283    H34  2FJ 101           H34      2FJ  23  34.240  21.397  35.505
  284    H35  2FJ 101           H35      2FJ  23  31.798  21.096  35.687
  285    H36  2FJ 101           H36      2FJ  23  30.691  19.039  34.714
  286    H37  2FJ 101           H37      2FJ  23  35.834  15.741  29.849
  287    H38  2FJ 101           H38      2FJ  23  37.382  14.073  29.228
  288    H39  2FJ 101           H39      2FJ  23  38.462  12.683  30.988
  289    H40  2FJ 101           H40      2FJ  23  37.564  12.730  33.318
  290    H41  2FJ 101           H41      2FJ  23  34.210  17.195  35.868
  291    H42  2FJ 101           H42      2FJ  23  34.943  15.892  37.875
  292    H43  2FJ 101           H43      2FJ  23  36.383  13.949  37.605
  293    H44  2FJ 101           H44      2FJ  23  37.227  13.343  35.379
  294    H11  2FJ 101           H11      2FJ  23  43.237  24.148  27.482