NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type subtype subsubtype

26006 2kdz cing 1-original 2 HADDOCK distance NOE ambi
!
! HADDOCK AIR restraints for 1st molecule
!
!
assign ( name HN and resid 2 and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 2 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name HN and resid 4  and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 4 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name HN and resid 5 and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 5 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name OG1 and resid 5 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name HD# and resid 35 and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 35 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name OD1 and resid 35 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name HE# and resid 38 and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name OE1 and resid 38 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 38 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name OE# and resid 41 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 41 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name HD# and resid 76 and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 76 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name OD1 and resid 76 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name HD# and resid 88 and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 88 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name OD1 and resid 88 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name HD# and resid 92 and segid A)
       (
        ( name N7 and resid 6 and segid B)
     or
        ( name N7 and resid 7 and segid B)
     or
        ( name O6 and resid 9 and segid B)
     or
        ( name N7 and resid 10 and segid B)
     or
        ( name N7 and resid 22 and segid B)
     or
        ( name O6 and resid 25 and segid B)
       )  2.0 2.0 0.0
!
assign ( name O and resid 92 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
assign ( name OD1 and resid 92 and segid A)
       (
        ( name H41 and resid 8 and segid B)
     or
        ( name H41 and resid 24 and segid B)
       )  2.0 2.0 0.0
!
! HADDOCK AIR restraints for 2nd molecule
!
!
assign ( name N7 and resid 6 and segid B)
       (
        ( name NH and resid 2 and segid A)
     or
        ( name NH and resid 4 and segid A)
     or
        ( name NH and resid 5 and segid A)
     or
        ( name HD# and resid 35 and segid A)
     or
        ( name HE# and resid 38 and segid A)
     or
        ( name HD# and resid 76 and segid A)
     or
        ( name HD# and resid 88 and segid A)
     or
        ( name HD# and resid 92 and segid A)
       )  2.0 2.0 0.0
!
assign ( name H41 and resid 8 and segid B)
       (
        ( name O and resid 2 and segid A)
     or
        ( name O and resid 4 and segid A)
     or
        ( name O and resid 5 and segid A)
     or
        ( name OG1 and resid 5 and segid A)
     or
        ( name O and resid 35 and segid A)
     or
        ( name OD1 and resid 35 and segid A)
     or
        ( name O and resid 38 and segid A)
     or
        ( name OE1 and resid 38 and segid A)
     or
        ( name O and resid 41 and segid A)
     or
        ( name OE# and resid 41 and segid A)
     or
        ( name O and resid 76 and segid A)
     or
        ( name OD1 and resid 76 and segid A)
     or
        ( name O and resid 88 and segid A)
     or
        ( name OD1 and resid 88 and segid A)
     or
        ( name O and resid 92 and segid A)
     or
        ( name OD1 and resid 92 and segid A)
       )  2.0 2.0 0.0
!
assign ( name O6 and resid 9 and segid B)
       (
        ( name NH and resid 2 and segid A)
     or
        ( name NH and resid 4 and segid A)
     or
        ( name NH and resid 5 and segid A)
     or
        ( name HD# and resid 35 and segid A)
     or
        ( name HE# and resid 38 and segid A)
     or
        ( name HD# and resid 88 and segid A)
     or
        ( name HD# and resid 92 and segid A)
       )  2.0 2.0 0.0
!
assign ( name N7 and resid 10 and segid B)
       (
        ( name NH and resid 2 and segid A)
     or
        ( name NH and resid 4 and segid A)
     or
        ( name NH and resid 5 and segid A)
     or
        ( name HD# and resid 35 and segid A)
     or
        ( name HE# and resid 38 and segid A)
     or
        ( name HD# and resid 76 and segid A)
     or
        ( name HD# and resid 88 and segid A)
     or
        ( name HD# and resid 92 and segid A)
       )  2.0 2.0 0.0
!
assign ( name N7 and resid 22 and segid B)
       (
        ( name NH and resid 2 and segid A)
     or
        ( name NH and resid 4 and segid A)
     or
        ( name NH and resid 5 and segid A)
     or
        ( name HD# and resid 35 and segid A)
     or
        ( name HE# and resid 38 and segid A)
     or
        ( name HD# and resid 76 and segid A)
     or
        ( name HD# and resid 88 and segid A)
     or
        ( name HD# and resid 92 and segid A)
       )  2.0 2.0 0.0
!
assign ( name H41 and resid 24 and segid B)
       (
        ( name O and resid 2 and segid A)
     or
        ( name O and resid 4 and segid A)
     or
        ( name O and resid 5 and segid A)
     or
        ( name OG1 and resid 5 and segid A)
     or
        ( name O and resid 35 and segid A)
     or
        ( name OD1 and resid 35 and segid A)
     or
        ( name O and resid 38 and segid A)
     or
        ( name OE1 and resid 38 and segid A)
     or
        ( name O and resid 41 and segid A)
     or
        ( name OE# and resid 41 and segid A)
     or
        ( name O and resid 76 and segid A)
     or
        ( name OD1 and resid 76 and segid A)
     or
        ( name O and resid 88 and segid A)
     or
        ( name OD1 and resid 88 and segid A)
     or
        ( name O and resid 92 and segid A)
     or
        ( name OD1 and resid 92 and segid A)
       )  2.0 2.0 0.0
!
assign ( name O6 and resid 25 and segid B)
       (
        ( name NH and resid 2 and segid A)
     or
        ( name NH and resid 4 and segid A)
     or
        ( name NH and resid 5 and segid A)
     or
        ( name HD# and resid 35 and segid A)
     or
        ( name HE# and resid 38 and segid A)
     or
        ( name HD# and resid 88 and segid A)
     or
        ( name HD# and resid 92 and segid A)
       )  2.0 2.0 0.0
!
! HADDOCK AIR restraints for 3rd molecule
!
!
! HADDOCK AIR restraints for 4th molecule
!
!
! HADDOCK AIR restraints for 5th molecule
!
!
! HADDOCK AIR restraints for 6th molecule
!
Please acknowledge these references in publications where the data from this site have been utilized.
Contact the webmaster for help, if required. Sunday, May 5, 2024 1:19:14 PM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type	subtype	subsubtype
	26006	2kdz	cing	1-original	2	HADDOCK	distance	NOE	ambi