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
	143676	2k7f	cing	1-original	1	HADDOCK	distance	NOE	ambi

! HADDOCK AIR restraints for 1st partner
!
! Mutation data, protein side-chains to entire DNA
!
! Y382A +
assign ( resid 382 and segid A and not (name CA or name C or name O or name N or name HN or name HA or name *B*))
       ( segid B ) 3.0 3.0 0.0
!
! Y385E +++ and NOE from HD* to base protons (CYT H5 or THY H1') and (CYT H6 or THY H6)
assign ( resid 385 and segid A and not (name CA or name C or name O or name N or name HN or name HA or name *B*))
       ( segid B ) 2.0 2.0 0.0
assign ( resid 385 and segid A and name HD*)
       ( segid B and ((resname CYT and name H5) or (resname THY and name H1'))) 5.0 4.0 0.0
assign ( resid 385 and segid A and name HD*)
       ( segid B and ((resname CYT and name H6) or (resname THY and name H6))) 5.0 4.0 0.0
!
! R388A +++
assign ( resid 388 and segid A and not (name CA or name C or name O or name N or name HN or name HA or name *B* or name *G* or name *D*))
       ( segid B ) 2.0 2.0 0.0
!
! K397E +++  back face of protein--> removed
!assign ( resid 397 and segid A and name *Z*)
!       ( segid B ) 2.0 2.0 0.0
!
! T415A ++  hydroxyl group visible --> most likely h-bonded to DNA!
!           specific for 5' phosphate, ambiguous h-bond to phosphate defined
assign ( resid 415 and segid A and name HG1)
       ( segid B and resid 19 and (name O1P or name O2P or name O5T)) 2.00 0.50 0.50
assign ( resid 415 and segid A and name OG1)
       ( segid B and resid 19 and (name O1P or name O2P or name O5T)) 3.00 1.00 0.50
!
! G416 highly conserved and NOE from amide to base protons ADE H2/H* and NH2 groups
assign ( resid 416 and segid A and name HN)
       ( segid B and (resname CYT or resname THY) and name H6) 5.0 4.0 0.0
assign ( resid 416 and segid A and name HN)
       ( segid B and resname ADE and (name H2 or name H8)) 5.0 4.0 0.0
assign ( resid 416 and segid A and name HN)
       ( segid B and (name H4# or name H2# or name H6#)) 5.0 4.0 0.0
!
! R423A ++  NOE to H4' or H5' and NOE to H2'' or H2'
assign ( resid 423 and segid A and not (name CA or name C or name O or name N or name HN or name HA or name *B* or name *G* or name *D*))
       ( segid B ) 2.0 2.0 0.0
assign ( resid 423 and segid A and name HE)
       ( segid B and (name H4' or name H5' or name H5'')) 5.0 4.0 0.0
assign ( resid 423 and segid A and name HE)
       ( segid B and (name H2' or name H2'')) 5.0 4.0 0.0
!
! N440 NOEs to Thy methyl group and to Cyt H5 or Thy H1'
assign ( resid 440 and segid A and name HD2#)
       ( segid B and ((resname CYT and name H5) or (resname THY and name H1'))) 5.0 4.0 0.0
assign ( resid 440 and segid A and name HB#)
       ( segid B and resname THY and name H7#) 5.0 4.0 0.0
!
! K458E +++ 
assign ( resid 458 and segid A and name *Z*)
       ( segid B ) 2.0 2.0 0.0
!
! G455/Q456 NOEs to H4' or H5' or H5''
assign ( (resid 455 or resid 456) and segid A and name HN)
       ( segid B and (name H4' or name H5' or name H5'')) 5.0 4.0 0.0
!
! K461E +++ 
assign ( resid 461 and segid A and name *Z*)
       ( segid B ) 2.0 2.0 0.0

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