NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type
	567618	2mco	19448	cing	1-original	2	XPLOR/CNS	planarity

!
! 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

  

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