NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
535665 |
2wwv   |
cing | 1-original | 2 | XPLOR/CNS | dihedral angle |
B. Torsion angle restraints for unphosphorylated complex.
!1. IIA (just listed for subunit A, but identical for subunits B and C)
! IIA Backbone Phi & Psi angles for mobile loop
assign (resid 59 and name C and segid A) (resid 60 and name N and segid A)
(resid 60 and name CA and segid A) (resid 60 and name C and segid A) 1.0 -65.0 20.0 2
assign (resid 60 and name N and segid A) (resid 60 and name CA and segid A)
(resid 60 and name C and segid A) (resid 61 and name N and segid A) 1.0 -40.0 30.0 2
assign (resid 61 and name C and segid A) (resid 62 and name N and segid A)
(resid 62 and name CA and segid A) (resid 62 and name C and segid A) 1.0 -60.0 30.0 2
assign (resid 62 and name C and segid A) (resid 63 and name N and segid A)
(resid 63 and name CA and segid A) (resid 63 and name C and segid A) 1.0 -100.0 60.0 2
assign (resid 63 and name C and segid A) (resid 64 and name N and segid A)
(resid 64 and name CA and segid A) (resid 64 and name C and segid A) 1.0 90.0 40.0 2
assign (resid 64 and name C and segid A) (resid 65 and name N and segid A)
(resid 65 and name CA and segid A) (resid 65 and name C and segid A) 1.0 -90.0 50.0 2
assign (resid 65 and name C and segid A) (resid 66 and name N and segid A)
(resid 66 and name CA and segid A) (resid 66 and name C and segid A) 1.0 -90.0 80.0 2
assign (resid 66 and name C and segid A) (resid 67 and name N and segid A)
(resid 67 and name CA and segid A) (resid 67 and name C and segid A) 1.0 -60.0 30.0 2
assign (resid 67 and name C and segid A) (resid 68 and name N and segid A)
(resid 68 and name CA and segid A) (resid 68 and name C and segid A) 1.0 -75.0 30.0 2
assign (resid 68 and name N and segid A) (resid 68 and name CA and segid A)
(resid 68 and name C and segid A) (resid 69 and name N and segid A) 1.0 -25.0 30.0 2
assign (resid 68 and name C and segid A) (resid 69 and name N and segid A)
(resid 69 and name CA and segid A) (resid 69 and name C and segid A) 1.0 -80.0 40.0 2
assign (resid 69 and name C and segid A) (resid 70 and name N and segid A)
(resid 70 and name CA and segid A) (resid 70 and name C and segid A) 1.0 -130.0 30.0 2
assign (resid 70 and name N and segid A) (resid 70 and name CA and segid A)
(resid 70 and name C and segid A) (resid 71 and name N and segid A) 1.0 165.0 30.0 2
assign (resid 70 and name C and segid A) (resid 71 and name N and segid A)
(resid 71 and name CA and segid A) (resid 71 and name C and segid A) 1.0 -90.0 30.0 2
assign (resid 71 and name N and segid A) (resid 71 and name CA and segid A)
(resid 71 and name C and segid A) (resid 72 and name N and segid A) 1.0 140.0 30.0 2
assign (resid 71 and name C and segid A) (resid 72 and name N and segid A)
(resid 72 and name CA and segid A) (resid 72 and name C and segid A) 1.0 -60.0 20.0 2
assign (resid 72 and name N and segid A) (resid 72 and name CA and segid A)
(resid 72 and name C and segid A) (resid 73 and name N and segid A) 1.0 -40.0 20.0 2
assign (resid 72 and name C and segid A) (resid 73 and name N and segid A)
(resid 73 and name CA and segid A) (resid 73 and name C and segid A) 1.0 -60.0 20.0 2
assign (resid 73 and name N and segid A) (resid 73 and name CA and segid A)
(resid 73 and name C and segid A) (resid 74 and name N and segid A) 1.0 -40.0 20.0 2
assign (resid 73 and name C and segid A) (resid 74 and name N and segid A)
(resid 74 and name CA and segid A) (resid 74 and name C and segid A) 1.0 -60.0 20.0 2
assign (resid 74 and name N and segid A) (resid 74 and name CA and segid A)
(resid 74 and name C and segid A) (resid 75 and name N and segid A) 1.0 -40.0 20.0 2
assign (resid 74 and name C and segid A) (resid 75 and name N and segid A)
(resid 75 and name CA and segid A) (resid 75 and name C and segid A) 1.0 -60.0 20.0 2
assign (resid 75 and name N and segid A) (resid 75 and name CA and segid A)
(resid 75 and name C and segid A) (resid 76 and name N and segid A) 1.0 -30.0 20.0 2
assign (resid 75 and name C and segid A) (resid 76 and name N and segid A)
(resid 76 and name CA and segid A) (resid 76 and name C and segid A) 1.0 -60.0 20.0 2
assign (resid 76 and name N and segid A) (resid 76 and name CA and segid A)
(resid 76 and name C and segid A) (resid 77 and name N and segid A) 1.0 -30.0 20.0 2
assign (resid 76 and name C and segid A) (resid 77 and name N and segid A)
(resid 77 and name CA and segid A) (resid 77 and name C and segid A) 1.0 -60.0 20.0 2
assign (resid 77 and name N and segid A) (resid 77 and name CA and segid A)
(resid 77 and name C and segid A) (resid 78 and name N and segid A) 1.0 -30.0 20.0 2
!!! Interfacial sidechain torsion angles
!E5
assign (resid 5 and name n and segid A) (resid 5 and name ca and segid A)
(resid 5 and name cb and segid A) (resid 5 and name cg and segid A) 1.0 -120.0 80.0 2
!E6
assign (resid 6 and name n and segid A) (resid 6 and name ca and segid A)
(resid 6 and name cb and segid A) (resid 6 and name cg and segid A) 1.0 -120.0 80.0 2
!V8
assign (resid 8 and name n and segid A) (resid 8 and name ca and segid A)
(resid 8 and name cb and segid A) (resid 8 and name cg1 and segid A) 1.0 180.0 25.0 2
!M9
assign (resid 9 and name n and segid A) (resid 9 and name ca and segid A)
(resid 9 and name cb and segid A) (resid 9 and name cg and segid A) 1.0 -60.0 25.0 2
assign (resid 9 and name ca and segid A) (resid 9 and name cb and segid A)
(resid 9 and name cg and segid A) (resid 9 and name sd and segid A) 1.0 180.0 25.0 2
!I12
assign (resid 12 and name n and segid A) (resid 12 and name ca and segid A)
(resid 12 and name cb and segid A) (resid 12 and name cg1 and segid A) 1.0 -60.0 20.0 2
assign (resid 12 and name ca and segid A) (resid 12 and name cb and segid A)
(resid 12 and name cg1 and segid A) (resid 12 and name cd1 and segid A) 1.0 -60.0 25.0 2
!I13
assign (resid 13 and name n and segid A) (resid 13 and name ca and segid A)
(resid 13 and name cb and segid A) (resid 13 and name cg1 and segid A) 1.0 -60.0 35.0 2
assign (resid 13 and name ca and segid A) (resid 13 and name cb and segid A)
(resid 13 and name cg1 and segid A) (resid 13 and name cd1 and segid A) 1.0 -60.0 35.0 2
!S15
assign (resid 15 and name n and segid A) (resid 15 and name ca and segid A)
(resid 15 and name cb and segid A) (resid 15 and name og and segid A) 1.0 60.0 20.0 2
!Q17
assign (resid 17 and name n and segid A) (resid 17 and name ca and segid A)
(resid 17 and name cb and segid A) (resid 17 and name cg and segid A) 1.0 -120.0 80.0 2
!R19
assign (resid 19 and name n and segid A) (resid 19 and name ca and segid A)
(resid 19 and name cb and segid A) (resid 19 and name cg and segid A) 1.0 180.0 25.0 2
!S20
assign (resid 20 and name n and segid A) (resid 20 and name ca and segid A)
(resid 20 and name cb and segid A) (resid 20 and name og and segid A) 1.0 180.0 20.0 2
!L21
assign (resid 21 and name n and segid A) (resid 21 and name ca and segid A)
(resid 21 and name cb and segid A) (resid 21 and name cg and segid A) 1.0 -60.0 20.0 2
assign (resid 21 and name ca and segid A) (resid 21 and name cb and segid A)
(resid 21 and name cg and segid A) (resid 21 and name cd1 and segid A) 1.0 180.0 25.0 2
!Y23
assign (resid 23 and name n and segid A) (resid 23 and name ca and segid A)
(resid 23 and name cb and segid A) (resid 23 and name cg and segid A) 1.0 180.0 20.0 2
assign (resid 23 and name ca and segid A) (resid 23 and name cb and segid A)
(resid 23 and name cg and segid A) (resid 23 and name cd1 and segid A) 1.0 90.0 20.0 2
!Q28
assign (resid 28 and name n and segid A) (resid 28 and name ca and segid A)
(resid 28 and name cb and segid A) (resid 28 and name cg and segid A) 1.0 -60.0 25.0 2
!R45
assign (resid 45 and name n and segid A) (resid 45 and name ca and segid A)
(resid 45 and name cb and segid A) (resid 45 and name cg and segid A) 1.0 180.0 25.0 2
! (resid 45 and name cd and segid A) (resid 45 and name ne and segid A) 1.0 60.0 40.0 2
!M46
assign (resid 46 and name n and segid A) (resid 46 and name ca and segid A)
(resid 46 and name cb and segid A) (resid 46 and name cg and segid A) 1.0 -60.0 25.0 2
assign (resid 46 and name ca and segid A) (resid 46 and name cb and segid A)
(resid 46 and name cg and segid A) (resid 46 and name sd and segid A) 1.0 180.0 25.0 2
!N49
assign (resid 49 and name n and segid A) (resid 49 and name ca and segid A)
(resid 49 and name cb and segid A) (resid 49 and name cg and segid A) 1.0 180.0 20.0 2
!H52
assign (resid 52 and name n and segid A) (resid 52 and name ca and segid A)
(resid 52 and name cb and segid A) (resid 52 and name cg and segid A) 1.0 180.0 20.0 2
assign (resid 52 and name ca and segid A) (resid 52 and name cb and segid A)
(resid 52 and name cg and segid A) (resid 52 and name ND1 and segid A) 1.0 -80.0 20.0 2
!L53
assign (resid 53 and name n and segid A) (resid 53 and name ca and segid A)
(resid 53 and name cb and segid A) (resid 53 and name cg and segid A) 1.0 -60.0 20.0 2
assign (resid 53 and name ca and segid A) (resid 53 and name cb and segid A)
(resid 53 and name cg and segid A) (resid 53 and name cd1 and segid A) 1.0 180.0 20.0 2
!T56
assign (resid 56 and name n and segid A) (resid 56 and name ca and segid A)
(resid 56 and name cb and segid A) (resid 56 and name og1 and segid A) 1.0 -60.0 20.0 2
!K57
assign (resid 57 and name n and segid A) (resid 57 and name ca and segid A)
(resid 57 and name cb and segid A) (resid 57 and name cg and segid A) 1.0 180.0 25.0 2
!I59
assign (resid 59 and name n and segid A) (resid 59 and name ca and segid A)
(resid 59 and name cb and segid A) (resid 59 and name cg1 and segid A) 1.0 180.0 30.0 2
assign (resid 59 and name ca and segid A) (resid 59 and name cb and segid A)
(resid 59 and name cg1 and segid A) (resid 59 and name cd1 and segid A) 1.0 180.0 20.0 2
!E60
assign (resid 60 and name n and segid A) (resid 60 and name ca and segid A)
(resid 60 and name cb and segid A) (resid 60 and name cg and segid A) 1.0 120.0 85.0 2
!!D62
assign (resid 62 and name n and segid A) (resid 62 and name ca and segid A)
(resid 62 and name cb and segid A) (resid 62 and name cg and segid A) 1.0 120.0 80.0 2
!Q65
assign (resid 65 and name n and segid A) (resid 65 and name ca and segid A)
(resid 65 and name cb and segid A) (resid 65 and name cg and segid A) 1.0 -60.0 20.0 2
!K67
assign (resid 67 and name n and segid A) (resid 67 and name ca and segid A)
(resid 67 and name cb and segid A) (resid 67 and name cg and segid A) 1.0 0.0 85.0 2
!M68
assign (resid 68 and name n and segid A) (resid 68 and name ca and segid A)
(resid 68 and name cb and segid A) (resid 68 and name cg and segid A) 1.0 -60.0 20.0 2
!V70
assign (resid 70 and name n and segid A) (resid 70 and name ca and segid A)
(resid 70 and name cb and segid A) (resid 70 and name cg1 and segid A) 1.0 -60.0 20.0 2
!S71
assign (resid 71 and name n and segid A) (resid 71 and name ca and segid A)
(resid 71 and name cb and segid A) (resid 71 and name og and segid A) 1.0 180.0 20.0 2
!L72
assign (resid 72 and name n and segid A) (resid 72 and name ca and segid A)
(resid 72 and name cb and segid A) (resid 72 and name cg and segid A) 1.0 -60.0 20.0 2
assign (resid 72 and name ca and segid A) (resid 72 and name cb and segid A)
(resid 72 and name cg and segid A) (resid 72 and name cd1 and segid A) 1.0 180.0 20.0 2
!V73
assign (resid 73 and name n and segid A) (resid 73 and name ca and segid A)
(resid 73 and name cb and segid A) (resid 73 and name cg1 and segid A) 1.0 -60.0 20.0 2
!L74
assign (resid 74 and name n and segid A) (resid 74 and name ca and segid A)
(resid 74 and name cb and segid A) (resid 74 and name cg and segid A) 1.0 180.0 20.0 2
assign (resid 74 and name ca and segid A) (resid 74 and name cb and segid A)
(resid 74 and name cg and segid A) (resid 74 and name cd1 and segid A) 1.0 60.0 20.0 2
!V75
assign (resid 75 and name n and segid A) (resid 75 and name ca and segid A)
(resid 75 and name cb and segid A) (resid 75 and name cg1 and segid A) 1.0 180.0 20.0 2
!E76
assign (resid 76 and name n and segid A) (resid 76 and name ca and segid A)
(resid 76 and name cb and segid A) (resid 76 and name cg and segid A) 1.0 180.0 30.0 2
assign (resid 76 and name ca and segid A) (resid 76 and name cb and segid A)
(resid 76 and name cg and segid A) (resid 76 and name cd and segid A) 1.0 120.0 80.0 2
assign (resid 76 and name cb and segid A) (resid 76 and name cg and segid A)
(resid 76 and name cd and segid A) (resid 76 and name oe1 and segid A) 1.0 0.0 90.0 2
!Q78
assign (resid 78 and name n and segid A) (resid 78 and name ca and segid A)
(resid 78 and name cb and segid A) (resid 78 and name cg and segid A) 1.0 180.0 20.0 2
assign (resid 78 and name ca and segid A) (resid 78 and name cb and segid A)
(resid 78 and name cg and segid A) (resid 78 and name cd and segid A) 1.0 180.0 20.0 2
!L79
assign (resid 79 and name n and segid A) (resid 79 and name ca and segid A)
(resid 79 and name cb and segid A) (resid 79 and name cg and segid A) 1.0 180.0 20.0 2
assign (resid 79 and name ca and segid A) (resid 79 and name cb and segid A)
(resid 79 and name cg and segid A) (resid 79 and name cd1 and segid A) 1.0 60.0 20.0 2
!H80
assign (resid 80 and name n and segid A) (resid 80 and name ca and segid A)
(resid 80 and name cb and segid A) (resid 80 and name cg and segid A) 1.0 -60.0 30.0 2
assign (resid 80 and name ca and segid A) (resid 80 and name cb and segid A)
(resid 80 and name cg and segid A) (resid 80 and name nd1 and segid A) 1.0 -120.0 50.0 2
!M85
assign (resid 85 and name n and segid A) (resid 85 and name ca and segid A)
(resid 85 and name cb and segid A) (resid 85 and name cg and segid A) 1.0 180.0 20.0 2
assign (resid 85 and name ca and segid A) (resid 85 and name cb and segid A)
(resid 85 and name cg and segid A) (resid 85 and name sd and segid A) 1.0 180.0 20.0 2
!2. IIB
!!! IIB
!active site phi/psi
assign (resid 8 and name C and segid D) (resid 9 and name N and segid D)
(resid 9 and name CA and segid D) (resid 9 and name C and segid D) 1.0 -130.0 30.0 2
assign (resid 9 and name N and segid D) (resid 9 and name CA and segid D)
(resid 9 and name C and segid D) (resid 10 and name N and segid D) 1.0 160.0 40.0 2
assign (resid 9 and name C and segid D) (resid 10 and name N and segid D)
(resid 10 and name CA and segid D) (resid 10 and name C and segid D) 1.0 -125.0 50.0 2
assign (resid 10 and name N and segid D) (resid 10 and name CA and segid D)
(resid 10 and name C and segid D) (resid 11 and name N and segid D) 1.0 130.0 20.0 2
assign (resid 10 and name C and segid D) (resid 11 and name N and segid D)
(resid 11 and name CA and segid D) (resid 11 and name C and segid D) 1.0 -100.0 50.0 2
assign (resid 11 and name N and segid D) (resid 11 and name CA and segid D)
(resid 11 and name C and segid D) (resid 12 and name N and segid D) 1.0 90.0 100.0 2
assign (resid 11 and name C and segid D) (resid 12 and name N and segid D)
(resid 12 and name CA and segid D) (resid 12 and name C and segid D) 1.0 -110.0 60.0 2
assign (resid 12 and name N and segid D) (resid 12 and name CA and segid D)
(resid 12 and name C and segid D) (resid 13 and name N and segid D) 1.0 90.0 100.0 2
assign (resid 12 and name C and segid D) (resid 13 and name N and segid D)
(resid 13 and name CA and segid D) (resid 13 and name C and segid D) 1.0 -110.0 70.0 2
assign (resid 13 and name C and segid D) (resid 14 and name N and segid D)
(resid 14 and name CA and segid D) (resid 14 and name C and segid D) 1.0 -80.0 40.0 2
assign (resid 14 and name N and segid D) (resid 14 and name CA and segid D)
(resid 14 and name C and segid D) (resid 15 and name N and segid D) 1.0 -40.0 30.0 2
assign (resid 14 and name C and segid D) (resid 15 and name N and segid D)
(resid 15 and name CA and segid D) (resid 15 and name C and segid D) 1.0 -65.0 20.0 2
assign (resid 15 and name N and segid D) (resid 15 and name CA and segid D)
(resid 15 and name C and segid D) (resid 16 and name N and segid D) 1.0 -40.0 30.0 2
assign (resid 15 and name C and segid D) (resid 16 and name N and segid D)
(resid 16 and name CA and segid D) (resid 16 and name C and segid D) 1.0 -65.0 20.0 2
assign (resid 16 and name N and segid D) (resid 16 and name CA and segid D)
(resid 16 and name C and segid D) (resid 17 and name N and segid D) 1.0 -45.0 30.0 2
assign (resid 16 and name C and segid D) (resid 17 and name N and segid D)
(resid 17 and name CA and segid D) (resid 17 and name C and segid D) 1.0 -60.0 20.0 2
assign (resid 17 and name N and segid D) (resid 17 and name CA and segid D)
(resid 17 and name C and segid D) (resid 18 and name N and segid D) 1.0 -40.0 30.0 2
!side chain
!F9
assign (resid 9 and name n and segid D) (resid 9 and name ca and segid D)
(resid 9 and name cb and segid D) (resid 9 and name cg and segid D) 1.0 -60.0 20.0 2
assign (resid 9 and name ca and segid D) (resid 9 and name cb and segid D)
(resid 9 and name cg and segid D) (resid 9 and name cd1 and segid D) 1.0 -90.0 20.0 2
!S10
assign (resid 10 and name n and segid D) (resid 10 and name ca and segid D)
(resid 10 and name cb and segid D) (resid 10 and name og and segid D) 1.0 120.0 90.0 2
!M14
assign (resid 14 and name n and segid D) (resid 14 and name ca and segid D)
(resid 14 and name cb and segid D) (resid 14 and name cg and segid D) 1.0 180.0 20.0 2
!S15
assign (resid 15 and name n and segid D) (resid 15 and name ca and segid D)
(resid 15 and name cb and segid D) (resid 15 and name og and segid D) 1.0 -120.0 90.0 2
!T16
assign (resid 16 and name n and segid D) (resid 16 and name ca and segid D)
(resid 16 and name cb and segid D) (resid 16 and name og1 and segid D) 1.0 -60.0 20.0 2
!S17
assign (resid 17 and name n and segid D) (resid 17 and name ca and segid D)
(resid 17 and name cb and segid D) (resid 17 and name og and segid D) 1.0 -60.0 20.0 2
!L18
assign (resid 18 and name n and segid D) (resid 18 and name ca and segid D)
(resid 18 and name cb and segid D) (resid 18 and name cg and segid D) 1.0 180.0 20.0 2
assign (resid 18 and name ca and segid D) (resid 18 and name cb and segid D)
(resid 18 and name cg and segid D) (resid 18 and name cd1 and segid D) 1.0 60.0 20.0 2
!L19
assign (resid 19 and name n and segid D) (resid 19 and name ca and segid D)
(resid 19 and name cb and segid D) (resid 19 and name cg and segid D) 1.0 180.0 20.0 2
assign (resid 19 and name ca and segid D) (resid 19 and name cb and segid D)
(resid 19 and name cg and segid D) (resid 19 and name cd1 and segid D) 1.0 60.0 20.0 2
!V20
assign (resid 20 and name n and segid D) (resid 20 and name ca and segid D)
(resid 20 and name cb and segid D) (resid 20 and name cg1 and segid D) 1.0 180.0 20.0 2
!S21
assign (resid 21 and name n and segid D) (resid 21 and name ca and segid D)
(resid 21 and name cb and segid D) (resid 21 and name og and segid D) 1.0 60.0 30.0 2
!K22
assign (resid 22 and name n and segid D) (resid 22 and name ca and segid D)
(resid 22 and name cb and segid D) (resid 22 and name cg and segid D) 1.0 -120.0 80.0 2
!R24
assign (resid 24 and name n and segid D) (resid 24 and name ca and segid D)
(resid 24 and name cb and segid D) (resid 24 and name cg and segid D) 1.0 -120.0 80.0 2
!E37
assign (resid 37 and name n and segid D) (resid 37 and name ca and segid D)
(resid 37 and name cb and segid D) (resid 37 and name cg and segid D) 1.0 -60.0 20.0 2
!Y39
assign (resid 39 and name n and segid D) (resid 39 and name ca and segid D)
(resid 39 and name cb and segid D) (resid 39 and name cg and segid D) 1.0 -60.0 20.0 2
assign (resid 39 and name ca and segid D) (resid 39 and name cb and segid D)
(resid 39 and name cg and segid D) (resid 39 and name cd1 and segid D) 1.0 -90.0 20.0 2
!E41
assign (resid 41 and name n and segid D) (resid 41 and name ca and segid D)
(resid 41 and name cb and segid D) (resid 41 and name cg and segid D) 1.0 60.0 20.0 2
!T42
assign (resid 42 and name n and segid D) (resid 42 and name ca and segid D)
(resid 42 and name cb and segid D) (resid 42 and name og1 and segid D) 1.0 60.0 20.0 2
!L43
assign (resid 43 and name n and segid D) (resid 43 and name ca and segid D)
(resid 43 and name cb and segid D) (resid 43 and name cg and segid D) 1.0 -60.0 20.0 2
assign (resid 43 and name ca and segid D) (resid 43 and name cb and segid D)
(resid 43 and name cg and segid D) (resid 43 and name cd1 and segid D) 1.0 180.0 20.0 2
!E46
assign (resid 46 and name n and segid D) (resid 46 and name ca and segid D)
(resid 46 and name cb and segid D) (resid 46 and name cg and segid D) 1.0 -120.0 80.0 2
!K47
assign (resid 47 and name n and segid D) (resid 47 and name ca and segid D)
(resid 47 and name cb and segid D) (resid 47 and name cg and segid D) 1.0 -120.0 80.0 2
!Q59
assign (resid 59 and name n and segid D) (resid 59 and name ca and segid D)
(resid 59 and name cb and segid D) (resid 59 and name cg and segid D) 1.0 -120.0 80.0 2
!I60
assign (resid 60 and name n and segid D) (resid 60 and name ca and segid D)
(resid 60 and name cb and segid D) (resid 60 and name cg1 and segid D) 1.0 60.0 30.0 2
assign (resid 60 and name ca and segid D) (resid 60 and name cb and segid D)
(resid 60 and name cg1 and segid D) (resid 60 and name cd1 and segid D) 1.0 180.0 40.0 2
!Y62
assign (resid 62 and name n and segid D) (resid 62 and name ca and segid D)
(resid 62 and name cb and segid D) (resid 62 and name cg and segid D) 1.0 70.0 20.0 2
assign (resid 62 and name ca and segid D) (resid 62 and name cb and segid D)
(resid 62 and name cg and segid D) (resid 62 and name cd1 and segid D) 1.0 -90.0 20.0 2
!M63
assign (resid 63 and name n and segid D) (resid 63 and name ca and segid D)
(resid 63 and name cb and segid D) (resid 63 and name cg and segid D) 1.0 -60.0 20.0 2
assign (resid 63 and name ca and segid D) (resid 63 and name cb and segid D)
(resid 63 and name cg and segid D) (resid 63 and name sd and segid D) 1.0 180.0 20.0 2
!S81
assign (resid 81 and name n and segid D) (resid 81 and name ca and segid D)
(resid 81 and name cb and segid D) (resid 81 and name og and segid D) 1.0 60.0 20.0 2
!L82
assign (resid 82 and name n and segid D) (resid 82 and name ca and segid D)
(resid 82 and name cb and segid D) (resid 82 and name cg and segid D) 1.0 -60.0 20.0 2
assign (resid 82 and name ca and segid D) (resid 82 and name cb and segid D)
(resid 82 and name cg and segid D) (resid 82 and name cd1 and segid D) 1.0 180.0 20.0 2
!Y84
assign (resid 84 and name n and segid D) (resid 84 and name ca and segid D)
(resid 84 and name cb and segid D) (resid 84 and name cg and segid D) 1.0 180.0 25.0 2
assign (resid 84 and name ca and segid D) (resid 84 and name cb and segid D)
(resid 84 and name cg and segid D) (resid 84 and name cd1 and segid D) 1.0 -90.0 30.0 2
!K86
assign (resid 86 and name n and segid D) (resid 86 and name ca and segid D)
(resid 86 and name cb and segid D) (resid 86 and name cg and segid D) 1.0 -120.0 80.0 2
!V87
assign (resid 87 and name n and segid D) (resid 87 and name ca and segid D)
(resid 87 and name cb and segid D) (resid 87 and name cg1 and segid D) 1.0 180.0 30.0 2
C. Torsion angle restraints for phosphoryl transition state
!1. IIA as for unphosphorylated complex except active site His76 (His89 in true numbering of IIBChb)
!H76
assign (resid 76 and name n and segid A) (resid 76 and name ca and segid A)
(resid 76 and name cb and segid A) (resid 76 and name cg and segid A) 1.0 180.0 30.0 2
!2. IIB active site loop phi/psi
assign (resid 8 and name C and segid D) (resid 9 and name N and segid D)
(resid 9 and name CA and segid D) (resid 9 and name C and segid D) 1.0 -130.0 30.0 2
assign (resid 9 and name N and segid D) (resid 9 and name CA and segid D)
(resid 9 and name C and segid D) (resid 10 and name N and segid D) 1.0 160.0 40.0 2
assign (resid 9 and name C and segid D) (resid 10 and name N and segid D)
(resid 10 and name CA and segid D) (resid 10 and name C and segid D) 1.0 -125.0 50.0 2
assign (resid 10 and name N and segid D) (resid 10 and name CA and segid D)
(resid 10 and name C and segid D) (resid 11 and name N and segid D) 1.0 150.0 50.0 2
assign (resid 10 and name C and segid D) (resid 11 and name N and segid D)
(resid 11 and name CA and segid D) (resid 11 and name C and segid D) 1.0 -65.0 15.0 2
assign (resid 11 and name N and segid D) (resid 11 and name CA and segid D)
(resid 11 and name C and segid D) (resid 12 and name N and segid D) 1.0 -30.0 20.0 2
assign (resid 11 and name C and segid D) (resid 12 and name N and segid D)
(resid 12 and name CA and segid D) (resid 12 and name C and segid D) 1.0 -100.0 30.0 2
assign (resid 12 and name N and segid D) (resid 12 and name CA and segid D)
(resid 12 and name C and segid D) (resid 13 and name N and segid D) 1.0 10.0 50.0 2
assign (resid 12 and name C and segid D) (resid 13 and name N and segid D)
(resid 13 and name CA and segid D) (resid 13 and name C and segid D) 1.0 110.0 70.0 2
assign (resid 13 and name C and segid D) (resid 14 and name N and segid D)
(resid 14 and name CA and segid D) (resid 14 and name C and segid D) 1.0 -95.0 30.0 2
assign (resid 14 and name C and segid D) (resid 15 and name N and segid D)
(resid 15 and name CA and segid D) (resid 15 and name C and segid D) 1.0 -65.0 20.0 2
assign (resid 15 and name N and segid D) (resid 15 and name CA and segid D)
(resid 15 and name C and segid D) (resid 16 and name N and segid D) 1.0 -40.0 20.0 2
assign (resid 15 and name C and segid D) (resid 16 and name N and segid D)
(resid 16 and name CA and segid D) (resid 16 and name C and segid D) 1.0 -75.0 30.0 2
assign (resid 16 and name N and segid D) (resid 16 and name CA and segid D)
(resid 16 and name C and segid D) (resid 17 and name N and segid D) 1.0 -30.0 20.0 2
assign (resid 16 and name C and segid D) (resid 17 and name N and segid D)
(resid 17 and name CA and segid D) (resid 17 and name C and segid D) 1.0 -60.0 20.0 2
assign (resid 17 and name N and segid D) (resid 17 and name CA and segid D)
(resid 17 and name C and segid D) (resid 18 and name N and segid D) 1.0 -40.0 30.0 2
!3. IIB interfacial side chains: same as for unphosphorylated complex
D. Calpha/Cbeta chemical shift restraints for active site loop in unphosphorylated complex
!F9
assign (resid 8 and name c and segid D) (resid 9 and name n and segid D)
(resid 9 and name ca and segid D) (resid 9 and name c and segid D)
(resid 10 and name n and segid D) 56.19 41.0
! S10
assign (resid 9 and name c and segid D) (resid 10 and name n and segid D)
(resid 10 and name ca and segid D) (resid 10 and name c and segid D)
(resid 11 and name n and segid D) 57.17 65.0
! S11
assign (resid 10 and name c and segid D) (resid 11 and name n and segid D)
(resid 11 and name ca and segid D) (resid 11 and name c and segid D)
(resid 12 and name n and segid D) 57.86 63.71
! A12
assign (resid 11 and name c and segid D) (resid 12 and name n and segid D)
(resid 12 and name ca and segid D) (resid 12 and name c and segid D)
(resid 13 and name n and segid D) 52.41 19.13
! G13
assign (resid 12 and name c and segid D) (resid 13 and name n and segid D)
(resid 13 and name ca and segid D) (resid 13 and name c and segid D)
(resid 14 and name n and segid D) 46.42 0.0
! M14
assign (resid 13 and name c and segid D) (resid 14 and name n and segid D)
(resid 14 and name ca and segid D) (resid 14 and name c and segid D)
(resid 15 and name n and segid D) 58.12 32.02
! S15
assign (resid 14 and name c and segid D) (resid 15 and name n and segid D)
(resid 15 and name ca and segid D) (resid 15 and name c and segid D)
(resid 16 and name n and segid D) 61.53 62.38
! T16
assign (resid 15 and name c and segid D) (resid 16 and name n and segid D)
(resid 16 and name ca and segid D) (resid 16 and name c and segid D)
(resid 17 and name n and segid D) 65.85 68.55
!E. Calpha/Cbeta chemical shift restraints for active site loop of IIB in transition state
!taken from shifts of free phosphorylated IIBChb
!F9
assign (resid 8 and name c and segid D) (resid 9 and name n and segid D)
(resid 9 and name ca and segid D) (resid 9 and name c and segid D)
(resid 10 and name n and segid D) 56.25 43.19
! S11
assign (resid 10 and name c and segid D) (resid 11 and name n and segid D)
(resid 11 and name ca and segid D) (resid 11 and name c and segid D)
(resid 12 and name n and segid D) 63.8 63.2
! A12
assign (resid 11 and name c and segid D) (resid 12 and name n and segid D)
(resid 12 and name ca and segid D) (resid 12 and name c and segid D)
(resid 13 and name n and segid D) 52.25 19.93
! G13
assign (resid 12 and name c and segid D) (resid 13 and name n and segid D)
(resid 13 and name ca and segid D) (resid 13 and name c and segid D)
(resid 14 and name n and segid D) 45.16 0.0
! M14
assign (resid 13 and name c and segid D) (resid 14 and name n and segid D)
(resid 14 and name ca and segid D) (resid 14 and name c and segid D)
(resid 15 and name n and segid D) 56.77 34.43
! S15
assign (resid 14 and name c and segid D) (resid 15 and name n and segid D)
(resid 15 and name ca and segid D) (resid 15 and name c and segid D)
(resid 16 and name n and segid D) 62.24 62.13
! T16
assign (resid 15 and name c and segid D) (resid 16 and name n and segid D)
(resid 16 and name ca and segid D) (resid 16 and name c and segid D)
(resid 17 and name n and segid D) 62.30 69.02
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