NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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280083 |
2kio   |
16284 | cing | 1-original | 2 | XPLOR/CNS | dihedral angle |
!! phi restraints based on Ca-csi: >= 1 = alpha helical, & alpha-helix specific noes
assign (resid 6 and name C) (resid 7 and name N)
(resid 7 and name CA) (resid 7 and name C) 1.0 -65.0 30.0 2 !
assign (resid 7 and name C) (resid 8 and name N)
(resid 8 and name CA) (resid 8 and name C) 1.0 -65.0 30.0 2 !
assign (resid 8 and name C) (resid 9 and name N)
(resid 9 and name CA) (resid 9 and name C) 1.0 -65.0 30.0 2 !
assign (resid 9 and name C) (resid 10 and name N)
(resid 10 and name CA) (resid 10 and name C) 1.0 -65.0 30.0 2 !
assign (resid 10 and name C) (resid 11 and name N)
(resid 11 and name CA) (resid 11 and name C) 1.0 -65.0 30.0 2
assign (resid 11 and name C) (resid 12 and name N)
(resid 12 and name CA) (resid 12 and name C) 1.0 -65.0 30.0 2
assign (resid 12 and name C) (resid 13 and name N)
(resid 13 and name CA) (resid 13 and name C) 1.0 -65.0 30.0 2 !
assign (resid 13 and name C) (resid 14 and name N)
(resid 14 and name CA) (resid 14 and name C) 1.0 -65.0 30.0 2 !
assign (resid 15 and name C) (resid 16 and name N)
(resid 16 and name CA) (resid 16 and name C) 1.0 -65.0 30.0 2 !
assign (resid 16 and name C) (resid 17 and name N)
(resid 17 and name CA) (resid 17 and name C) 1.0 -65.0 30.0 2 !
assign (resid 17 and name C) (resid 18 and name N)
(resid 18 and name CA) (resid 18 and name C) 1.0 -65.0 30.0 2
assign (resid 18 and name C) (resid 19 and name N)
(resid 19 and name CA) (resid 19 and name C) 1.0 -65.0 30.0 2
assign (resid 19 and name C) (resid 20 and name N)
(resid 20 and name CA) (resid 20 and name C) 1.0 -65.0 30.0 2 !
assign (resid 20 and name C) (resid 21 and name N)
(resid 21 and name CA) (resid 21 and name C) 1.0 -65.0 30.0 2 !
assign (resid 21 and name C) (resid 22 and name N)
(resid 22 and name CA) (resid 22 and name C) 1.0 -65.0 30.0 2 !
assign (resid 22 and name C) (resid 23 and name N)
(resid 23 and name CA) (resid 23 and name C) 1.0 -65.0 30.0 2 !
assign (resid 23 and name C) (resid 24 and name N)
(resid 24 and name CA) (resid 24 and name C) 1.0 -65.0 30.0 2 !
assign (resid 24 and name C) (resid 25 and name N)
(resid 25 and name CA) (resid 25 and name C) 1.0 -65.0 30.0 2 !
!! phi restraints based on Ca-csi: >= 1 = (alpha) helical, also from first calc struct - larger error bounds
assign (resid 25 and name C) (resid 26 and name N)
(resid 26 and name CA) (resid 26 and name C) 1.0 -65.0 40.0 2 !
assign (resid 26 and name C) (resid 27 and name N)
(resid 27 and name CA) (resid 27 and name C) 1.0 -65.0 40.0 2 !
!! phi restraints based on Ca-csi: >= -1 = b-sheet & first calc structures
assign (resid 29 and name C) (resid 30 and name N)
(resid 30 and name CA) (resid 30 and name C) 1.0 -120.0 40.0 2 !
!! phi restrained to left side of ramachandran plot, based on the 1st calc structures
assign (resid 1 and name C) (resid 2 and name N)
(resid 2 and name CA) (resid 2 and name C) 1.0 -90.0 90.0 2 !
assign (resid 2 and name C) (resid 3 and name N)
(resid 3 and name CA) (resid 3 and name C) 1.0 -90.0 90.0 2
assign (resid 3 and name C) (resid 4 and name N)
(resid 4 and name CA) (resid 4 and name C) 1.0 -90.0 90.0 2 !
assign (resid 31 and name C) (resid 32 and name N)
(resid 32 and name CA) (resid 32 and name C) 1.0 -90.0 90.0 2 !
!! psi restraints
! alpha-helix
assign (resid 7 and name N and segid A) (resid 7 and name CA and segid A)
(resid 7 and name C and segid A) (resid 8 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 8 and name N and segid A) (resid 8 and name CA and segid A)
(resid 8 and name C and segid A) (resid 9 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 9 and name N and segid A) (resid 9 and name CA and segid A)
(resid 9 and name C and segid A) (resid 10 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 10 and name N and segid A) (resid 10 and name CA and segid A)
(resid 10 and name C and segid A) (resid 11 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 11 and name N and segid A) (resid 11 and name CA and segid A)
(resid 11 and name C and segid A) (resid 12 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 12 and name N and segid A) (resid 12 and name CA and segid A)
(resid 12 and name C and segid A) (resid 13 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 13 and name N and segid A) (resid 13 and name CA and segid A)
(resid 13 and name C and segid A) (resid 14 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 14 and name N and segid A) (resid 14 and name CA and segid A)
(resid 14 and name C and segid A) (resid 15 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 16 and name N and segid A) (resid 16 and name CA and segid A)
(resid 16 and name C and segid A) (resid 17 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 17 and name N and segid A) (resid 17 and name CA and segid A)
(resid 17 and name C and segid A) (resid 18 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 18 and name N and segid A) (resid 18 and name CA and segid A)
(resid 18 and name C and segid A) (resid 19 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 19 and name N and segid A) (resid 19 and name CA and segid A)
(resid 19 and name C and segid A) (resid 20 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 20 and name N and segid A) (resid 20 and name CA and segid A)
(resid 20 and name C and segid A) (resid 21 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 21 and name N and segid A) (resid 21 and name CA and segid A)
(resid 21 and name C and segid A) (resid 22 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 22 and name N and segid A) (resid 22 and name CA and segid A)
(resid 22 and name C and segid A) (resid 23 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 23 and name N and segid A) (resid 23 and name CA and segid A)
(resid 23 and name C and segid A) (resid 24 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 24 and name N and segid A) (resid 24 and name CA and segid A)
(resid 24 and name C and segid A) (resid 25 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 25 and name N and segid A) (resid 25 and name CA and segid A)
(resid 25 and name C and segid A) (resid 26 and name N and segid A) 1.0 -40.0 30.0 2
! helical based on csi and first calculated structures but no proper a-helix typical NOEs
assign (resid 26 and name N and segid A) (resid 26 and name CA and segid A)
(resid 26 and name C and segid A) (resid 27 and name N and segid A) 1.0 -50.0 30.0 2
assign (resid 27 and name N and segid A) (resid 27 and name CA and segid A)
(resid 27 and name C and segid A) (resid 28 and name N and segid A) 1.0 -50.0 30.0 2
! beta-sheet
assign (resid 30 and name N and segid A) (resid 30 and name CA and segid A)
(resid 30 and name C and segid A) (resid 31 and name N and segid A) 1.0 120.0 50.0 2
!! chi1 restraints for y1fatcox based on 3Jab, 15N-/13C-NOE, aro-hncg/hncocg, cgco/cgcn, hnhb
assign (resid 4 and name N) (resid 4 and name CA)
(resid 4 and name CB) (resid 4 and name CG) 1.0 +60.0 30.0 2
assign (resid 12 and name N) (resid 12 and name CA)
(resid 12 and name CB) (resid 12 and name CG) 1.0 -60.0 30.0 2
assign (resid 13 and name N) (resid 13 and name CA)
(resid 13 and name CB) (resid 13 and name CG1) 1.0 -60.0 30.0 2
assign (resid 14 and name N) (resid 14 and name CA)
(resid 14 and name CB) (resid 14 and name CG) 1.0 -60.0 30.0 2
assign (resid 15 and name N) (resid 15 and name CA)
(resid 15 and name CB) (resid 15 and name CG) 1.0 -60.0 30.0 2
assign (resid 17 and name N) (resid 17 and name CA)
(resid 17 and name CB) (resid 17 and name OG1) 1.0 +60.0 30.0 2
assign (resid 18 and name N) (resid 18 and name CA)
(resid 18 and name CB) (resid 18 and name OG) 1.0 -60.0 30.0 2
assign (resid 19 and name N) (resid 19 and name CA)
(resid 19 and name CB) (resid 19 and name CG1) 1.0 -60.0 30.0 2
assign (resid 22 and name N) (resid 22 and name CA)
(resid 22 and name CB) (resid 22 and name CG) 1.0 -60.0 30.0 2
assign (resid 23 and name N) (resid 23 and name CA)
(resid 23 and name CB) (resid 23 and name SG) 1.0 +60.0 30.0 2
assign (resid 25 and name N) (resid 25 and name CA)
(resid 25 and name CB) (resid 25 and name CG) 1.0 180.0 30.0 2
assign (resid 26 and name N) (resid 26 and name CA)
(resid 26 and name CB) (resid 26 and name CG) 1.0 -60.0 30.0 2
assign (resid 27 and name N) (resid 27 and name CA)
(resid 27 and name CB) (resid 27 and name CG1) 1.0 -60.0 30.0 2
assign (resid 30 and name N) (resid 30 and name CA)
(resid 30 and name CB) (resid 30 and name SG) 1.0 -60.0 30.0 2
assign (resid 33 and name N) (resid 33 and name CA)
(resid 33 and name CB) (resid 33 and name CG) 1.0 -60.0 30.0 2
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