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	subtype	subsubtype
	566923	2mcc R C	19435	cing	1-original	1	XPLOR/CNS	distance	NOE	ambi
!
! NOE restraints between quadruplex and ligand
!


! coding for the dna

!vector identity (store1) (resid 231 and name CH3)
!vector identity (store2) (resid 230 and name H5')
!vector identity (store3) (resid 230 and name H5'')
!vector identity (store4) (resid 234 and name H2')
!vector identity (store5) (resid 234 and name H2'')
!vector identity (store6) (resid 231 and name H1')
!vector identity (store7) (resid 230 and name H1')
!vector identity (store8) (resid 234 and name H1')
!vector identity (store9) (resid 230 and name H1')
!vector identity (store10) (resid 22 and name H2')
!vector identity (store11) (resid 2 and name H3')
!vector identity (store12) (resid 22 and name H2')
!vector identity (store13) (resid 232 and name H1')
!vector identity (store14) (resid 232 and name H2')
!vector identity (store15) (resid 2 and name H1')

! coding for the TAPPHZ

!vector identity (store16) (resid 23 and name C65)
!vector identity (store17) (resid 23 and name C66)
!vector identity (store18) (resid 23 and name C67)
!vector identity (store19) (resid 23 and name C68)
!vector identity (store20) (resid 23 and name C69)
!vector identity (store21) (resid 23 and name C71)
!vector identity (store22) (resid 23 and name C72)
!vector identity (store23) (resid 23 and name C73)
!vector identity (store24) (resid 23 and name C74)
!vector identity (store25) (resid 23 and name C75)
!vector identity (store26) (resid 23 and name C70)
!vector identity (store27) (resid 23 and name C76)
!vector identity (store28) (resid 23 and name C97)
!vector identity (store29) (resid 23 and name C98)
!vector identity (store30) (resid 23 and name C99)
!vector identity (store31) (resid 23 and name C100)
!vector identity (store32) (resid 23 and name C101)
!vector identity (store33) (resid 23 and name C102)
!vector identity (store34) (resid 23 and name C103)
!vector identity (store35) (resid 23 and name C104)
!vector identity (store36) (resid 23 and name C105)
!vector identity (store37) (resid 23 and name C106)
!vector identity (store38) (resid 23 and name C107)
!vector identity (store39) (resid 23 and name C108)

! coding for the RU3 BIPY

!vector identity (store40) (resid 23 and name C77)
!vector identity (store41) (resid 23 and name C78)
!vector identity (store42) (resid 23 and name C79)
!vector identity (store43) (resid 23 and name C80)
!vector identity (store44) (resid 23 and name C81)
!vector identity (store45) (resid 23 and name C82)
!vector identity (store46) (resid 23 and name C83)
!vector identity (store47) (resid 23 and name C84)
!vector identity (store48) (resid 23 and name C85)
!vector identity (store49) (resid 23 and name C86)
!vector identity (store50) (resid 23 and name C87)
!vector identity (store51) (resid 23 and name C88)
!vector identity (store52) (resid 23 and name C89)
!vector identity (store53) (resid 23 and name C90)
!vector identity (store54) (resid 23 and name C91)
!vector identity (store55) (resid 23 and name C92)
!vector identity (store56) (resid 23 and name C93)
!vector identity (store57) (resid 23 and name C94)
!vector identity (store58) (resid 23 and name C95)
!vector identity (store59) (resid 23 and name C96)


! coding for the RU4 BIPY

!vector identity (store60) (resid 23 and name C109)
!vector identity (store61) (resid 23 and name C110)
!vector identity (store62) (resid 23 and name C111)
!vector identity (store63) (resid 23 and name C112)
!vector identity (store64) (resid 23 and name C113)
!vector identity (store65) (resid 23 and name C114)
!vector identity (store66) (resid 23 and name C115)
!vector identity (store67) (resid 23 and name C116)
!vector identity (store68) (resid 23 and name C117)
!vector identity (store69) (resid 23 and name C118)
!vector identity (store70) (resid 23 and name C119)
!vector identity (store71) (resid 23 and name C120)
!vector identity (store72) (resid 23 and name C121)
!vector identity (store73) (resid 23 and name C122)
!vector identity (store74) (resid 23 and name C123)
!vector identity (store75) (resid 23 and name C124)
!vector identity (store76) (resid 23 and name C125)
!vector identity (store77) (resid 23 and name C126)
!vector identity (store78) (resid 23 and name C127)
!vector identity (store79) (resid 23 and name C128)

! Test to try and get it throught the loop!

   !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
!following four pseudo-NOEs are very tight - col 1 relaxed by Mike from 1 to 3 A
! so that the distance ranges are now 1-4 A not 1-2 A
ASSI (resid 23 and name N23) (resid 2 and name N7) 3.0 2.0 1.0!
ASSI (resid 23 and name N24) (resid 14 and name N3) 3.0 2.0 1.0
ASSI (resid 23 and name N15) (resid 10 and name N3) 3.0 2.0 1.0
ASSI (resid 23 and name N17) (resid 22 and name N7) 3.0 2.0 1.0
!by contrast, the following were restrained as 8/0/5 ie between 8 and 13 A.
! Seems odd not to allow them to get closer than 8 so changed to 8/6/5 (ie 2-13 A)
ASSI (resid 23 and name C72) (resid 9 and name C5) 8.0 6.0 5.0
ASSI (resid 23 and name C66) (resid 9 and name C5) 8.0 6.0 5.0
ASSI (resid 23 and name C104) (resid 15 and name C6) 8.0 6.0 5.0
ASSI (resid 23 and name C98) (resid 15 and name C6) 8.0 6.0 5.0
!whereas these last 2 look OK
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
!

! T11 CH3 with any ligand proton


ASSI ((resid 11 and name H51) or (resid 11 and name H52) or (resid 11 and name H53)) (resid 23 and name *) 3.0 1.0 1.0


! G10 H5' or with any ligand proton

ASSI (resid 10 and name H5') (resid 23 and name *) 3.0 1.0 1.0


! G10 H5'' with any ligand proton

ASSI (resid 10 and name H5'') (resid 23 and name *) 3.0 1.0 1.0


! G14 H2' with any ligand proton

ASSI (resid 14 and name H2') (resid 23 and name *) 3.0 1.0 1.0


! G14 H2'' with any ligand proton

ASSI (resid 14 and name H2'') (resid 23 and name *) 3.0 1.0 1.0


! T11 H1' with any ligand proton

ASSI (resid 11 and name H1') (resid 23 and name *) 3.0 1.0 1.0


! G10 H1' with any ligand proton

ASSI (resid 10 and name H1') (resid 23 and name *) 3.0 1.0 1.0


! G14 H1' with any ligand proton

ASSI (resid 14 and name H1') (resid 23 and name *) 3.0 1.0 1.0


! G10 H1' with any ligand proton

ASSI (resid 10 and name H1') (resid 23 and name *) 3.0 1.0 1.0


! G22 H2' with any ligand proton

ASSI (resid 22 and name H2') (resid 23 and name *) 3.0 1.0 1.0


! G2 H3' with any ligand proton

ASSI (resid 2 and name H3') (resid 23 and name *) 3.0 1.0 1.0


! G22 H2' with any ligand proton

ASSI (resid 22 and name H2') (resid 23 and name *) 3.0 1.0 1.0


! G12 H1' with any ligand proton

ASSI (resid 12 and name H1') (resid 23 and name *) 3.0 1.0 1.0


! G12 H2' with any ligand proton

ASSI (resid 12 and name H2') (resid 23 and name *) 3.0 1.0 1.0


! G2 H1' with any ligand proton

ASSI (resid 2 and name H1') (resid 23 and name *) 3.0 1.0 1.0



restraints dihedral reset