NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

28685 4gat cing 1-original 18 XPLOR/CNS dihedral angle
!!!psi
!! I56
assign (resid 56 and name n) (resid 56 and name ca)
       (resid 56 and name c) (resid 57 and name n) 1.0 135.0 20.0 2
!! K57
assign (resid 57 and name n) (resid 57 and name ca)
       (resid 57 and name c) (resid 58 and name n) 1.0 130.0 40.0 2
!! K58
assign (resid 58 and name n) (resid 58 and name ca)
       (resid 58 and name c) (resid 59 and name n) 1.0 140.0 40.0 2
!! R59
assign (resid 59 and name n) (resid 59 and name ca)
       (resid 59 and name c) (resid 60 and name n) 1.0 170.0 20.0 2
!! N60
assign (resid 60 and name n) (resid 60 and name ca)
       (resid 60 and name c) (resid 61 and name n) 1.0 180.0 40.0 2
!! R61
assign (resid 61 and name n) (resid 61 and name ca)
       (resid 61 and name c) (resid 62 and name n) 1.0 145.0 40.0 2

!!!phi
!! N3
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 88.0 2
!! G4
!! E5
assign (resid 4 and name c) (resid 5 and name n)
       (resid 5 and name ca) (resid 5 and name c) 1.0 -90.0 88.0 2
!! Q6
assign (resid 5 and name c) (resid 6 and name n)
       (resid 6 and name ca) (resid 6 and name c) 1.0 -90.0 88.0 2
!! N7
assign (resid 6 and name c) (resid 7 and name n)
       (resid 7 and name ca) (resid 7 and name c) 1.0 -90.0 88.0 2
!! G8
!! P9
assign (resid 8 and name c) (resid 9 and name n)
       (resid 9 and name ca) (resid 9 and name c) 1.0 -90.0 88.0 2
!! T10
assign (resid 9 and name c) (resid 10 and name n)
       (resid 10 and name ca) (resid 10 and name c) 1.0 -60.0 20.0 2
!! T11
assign (resid 10 and name c) (resid 11 and name n)
       (resid 11 and name ca) (resid 11 and name c) 1.0 -140.0 20.0 2
!! C12
assign (resid 11 and name c) (resid 12 and name n)
      (resid 12 and name ca) (resid 12 and name c) 1.0 -60.0 20.0 2
!! T13
assign (resid 12 and name c) (resid 13 and name n)
       (resid 13 and name ca) (resid 13 and name c) 1.0 -70.0 20.0 2
!! N14
assign (resid 13 and name c) (resid 14 and name n)
       (resid 14 and name ca) (resid 14 and name c) 1.0 -100.0 20.0 2
!! C15
assign (resid 14 and name c) (resid 15 and name n)
       (resid 15 and name ca) (resid 15 and name c) 1.0 -130.0 20.0 2
!! F16 
assign (resid 15 and name c) (resid 16 and name n)
       (resid 16 and name ca) (resid 16 and name c) 1.0 60.0 20.0 2
!! T17
assign (resid 16 and name c) (resid 17 and name n)
        (resid 17 and name ca) (resid 17 and name c) 1.0 -60.0 20.0 2
!! Q18
assign (resid 17 and name c) (resid 18 and name n)
        (resid 18 and name ca) (resid 18 and name c) 1.0 -100.0 20.0 2
!! T19
assign (resid 18 and name c) (resid 19 and name n)
       (resid 19 and name ca) (resid 19 and name c) 1.0 -105.0 20.0 2
!! T20
assign (resid 19 and name c) (resid 20 and name n)
       (resid 20 and name ca) (resid 20 and name c) 1.0 -165.0 20.0 2
!! P21
assign (resid 20 and name c) (resid 21 and name n)
       (resid 21 and name ca) (resid 21 and name c) 1.0 -80.0 20.0 2
!! L22
assign (resid 21 and name c) (resid 22 and name n)
       (resid 22 and name ca) (resid 22 and name c) 1.0 -150.0 20.0 2
!! W23
assign (resid 22 and name c) (resid 23 and name n)
       (resid 23 and name ca) (resid 23 and name c) 1.0 -90.0 20.0 2
!! R24
assign (resid 23 and name c) (resid 24 and name n)
       (resid 24 and name ca) (resid 24 and name c) 1.0 -110.0 20.0 2
!! R25
assign (resid 24 and name c) (resid 25 and name n)
       (resid 25 and name ca) (resid 25 and name c) 1.0 -140.0 20.0 2
!! N26
assign (resid 25 and name c) (resid 26 and name n)
       (resid 26 and name ca) (resid 26 and name c) 1.0 -90.0 20.0 2
!! P27
assign (resid 26 and name c) (resid 27 and name n)
       (resid 27 and name ca) (resid 27 and name c) 1.0 -50.0 20.0 2
!! E28
assign (resid 27 and name c) (resid 28 and name n)
       (resid 28 and name ca) (resid 28 and name c) 1.0 -100.0 20.0 2
!! G29
!! Q30
assign (resid 29 and name c) (resid 30 and name n)
       (resid 30 and name ca) (resid 30 and name c) 1.0 -90.0 20.0 2
!! P31
assign (resid 30 and name c) (resid 31 and name n)
       (resid 31 and name ca) (resid 31 and name c) 1.0 -70.0 20.0 2
!! L32
assign (resid 31 and name c) (resid 32 and name n)
       (resid 32 and name ca) (resid 32 and name c) 1.0 -130.0 20.0 2
!! C33
assign (resid 32 and name c) (resid 33 and name n)
       (resid 33 and name ca) (resid 33 and name c) 1.0 -90.0 20.0 2
!! N34
assign (resid 33 and name c) (resid 34 and name n)
       (resid 34 and name ca) (resid 34 and name c) 1.0 -60.0 20.0 2
!! A35
assign (resid 34 and name c) (resid 35 and name n)
       (resid 35 and name ca) (resid 35 and name c) 1.0 -60.0 20.0 2
!! C36
assign (resid 35 and name c) (resid 36 and name n)
       (resid 36 and name ca) (resid 36 and name c) 1.0 -60.0 20.0 2
!! G37
assign (resid 36 and name c) (resid 37 and name n)
       (resid 37 and name ca) (resid 37 and name c) 1.0 -60.0 20.0 2
!! L38
assign (resid 37 and name c) (resid 38 and name n)
       (resid 38 and name ca) (resid 38 and name c) 1.0 -60.0 20.0 2
!! F39
assign (resid 38 and name c) (resid 39 and name n)
       (resid 39 and name ca) (resid 39 and name c) 1.0 -60.0 20.0 2
!! L40
assign (resid 39 and name c) (resid 40 and name n)
       (resid 40 and name ca) (resid 40 and name c) 1.0 -60.0 20.0 2
!! K41
assign (resid 40 and name c) (resid 41 and name n)
       (resid 41 and name ca) (resid 41 and name c) 1.0 -60.0 20.0 2
!! L42
assign (resid 41 and name c) (resid 42 and name n)
       (resid 42 and name ca) (resid 42  and name c) 1.0 -60.0 20.0 2
!! H43
assign (resid 42 and name c) (resid 43 and name n)
       (resid 43 and name ca) (resid 43  and name c) 1.0 -90.0 20.0 2
!! G44
assign (resid 43 and name c) (resid 44 and name n)
       (resid 44 and name ca) (resid 44 and name c) 1.0 70.0 20.0 2
!! V45
assign (resid 44 and name c) (resid 45 and name n)
       (resid 45 and name ca) (resid 45 and name c) 1.0 -140.0 20.0 2
!! V46
assign (resid 45 and name c) (resid 46 and name n)
       (resid 46 and name ca) (resid 46 and name c) 1.0 -60.0 20.0 2
!! R47
assign (resid 46 and name c) (resid 47 and name n)
       (resid 47 and name ca) (resid 47 and name c) 1.0 -90.0 88.0 2
!! P48
assign (resid 47 and name c) (resid 48 and name n)
       (resid 48 and name ca) (resid 48 and name c) 1.0 -60.0 40.0 2
!! L49
assign (resid 48 and name c) (resid 49 and name n)
       (resid 49 and name ca) (resid 49 and name c) 1.0 -60.0 20.0 2
!! S50
assign (resid 49 and name c) (resid 50 and name n)
       (resid 50 and name ca) (resid 50 and name c) 1.0 -60.0 20.0 2
!! L51
assign (resid 50 and name c) (resid 51 and name n)
       (resid 51 and name ca) (resid 51 and name c) 1.0 -75.0 20.0 2
!! K52
assign (resid 51 and name c) (resid 52 and name n)
       (resid 52 and name ca) (resid 52 and name c) 1.0 -55.0 20.0 2
!! T53
assign (resid 52 and name c) (resid 53 and name n)
       (resid 53 and name ca) (resid 53 and name c) 1.0 -150.0 20.0 2
!! D54 
assign (resid 53 and name c) (resid 54 and name n)
       (resid 54 and name ca) (resid 54 and name c) 1.0 -90.0 20.0 2
!! V55
assign (resid 54 and name c) (resid 55 and name n)
       (resid 55 and name ca) (resid 55 and name c) 1.0 -120.0 20.0 2
!! I56
assign (resid 55 and name c) (resid 56 and name n)
       (resid 56 and name ca) (resid 56 and name c) 1.0 -120.0 20.0 2
!! K57
assign (resid 56 and name c) (resid 57 and name n)
       (resid 57 and name ca) (resid 57 and name c) 1.0 -80.0 20.0 2
!! K58
assign (resid 57 and name c) (resid 58 and name n)
       (resid 58 and name ca) (resid 58 and name c) 1.0 -80.0 20.0 2
!! R59
assign (resid 58 and name c) (resid 59 and name n)
       (resid 59 and name ca) (resid 59 and name c) 1.0 -100.0 20.0 2
!! N60
assign (resid 59 and name c) (resid 60 and name n)
       (resid 60 and name ca) (resid 60 and name c) 1.0 -80.0 20.0 2
!! R61
assign (resid 60 and name c) (resid 61 and name n)
       (resid 61 and name ca) (resid 61 and name c) 1.0 -140.0 40.0 2
!! N62
assign (resid 61 and name c) (resid 62 and name n)
       (resid 62 and name ca) (resid 62 and name c) 1.0 -90.0 88.0 2
!! S63
assign (resid 62 and name c) (resid 63 and name n)
       (resid 63 and name ca) (resid 63 and name c) 1.0 -90.0 88.0 2
!! A64
assign (resid 63 and name c) (resid 64 and name n)
       (resid 64 and name ca) (resid 64 and name c) 1.0 -90.0 88.0 2
!! N65
assign (resid 64 and name c) (resid 65 and name n)
       (resid 65 and name ca) (resid 65 and name c) 1.0 -90.0 88.0 2
!! S66
assign (resid 65 and name c) (resid 66 and name n)
       (resid 66 and name ca) (resid 66 and name c) 1.0 -90.0 88.0 2

!! Chi 1 angle restraints

!! T10
assign (resid 10 and name n)   (resid 10 and name ca)
      (resid 10 and name cb)  (resid 10 and name og1) 1.0 -60.0 20.0 2
!! T11 
assign (resid 11 and name n)   (resid 11 and name ca)
       (resid 11 and name cb)  (resid 11 and name og1) 1.0 -60.0 20.0 2
!! T13
assign (resid 13 and name n)   (resid 13 and name ca)
       (resid 13 and name cb)  (resid 13 and name og1) 1.0 60.0 20.0 2
!! N14
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 20.0 2
!! T17 
!! T19
assign (resid 19 and name n)   (resid 19 and name ca)
       (resid 19 and name cb)  (resid 19 and name og1) 1.0 -60.0 20.0 2
!! T20
assign (resid 20 and name n)   (resid 20 and name ca)
       (resid 20 and name cb)  (resid 20 and name og1) 1.0 180.0 20.0 2
!! L22
assign (resid 22 and name n)   (resid 22 and name ca)
       (resid 22 and name cb)  (resid 22 and name cg) 1.0 180.0 20.0 2
!! W23
assign (resid 23 and name n)   (resid 23 and name ca)
       (resid 23 and name cb)  (resid 23 and name cg) 1.0 -60.0 20.0 2
!! R24
assign (resid 24 and name n)   (resid 24 and name ca)
       (resid 24 and name cb)  (resid 24 and name cg) 1.0 -60.0 20.0 2
!! R25
assign (resid 25 and name n)   (resid 25 and name ca)
       (resid 25 and name cb)  (resid 25 and name cg) 1.0 0.0 90.0 2

!! N26
assign (resid 26 and name n)   (resid 26 and name ca)
       (resid 26 and name cb)  (resid 26 and name cg) 1.0 180.0 20.0 2

!! E28 
assign (resid 28 and name n)   (resid 28 and name ca)
       (resid 28 and name cb)  (resid 28 and name cg) 1.0 -60.0 20.0 2
!! Q30
assign (resid 30 and name n)   (resid 30 and name ca)
       (resid 30 and name cb)  (resid 30 and name cg) 1.0 -60.0 20.0 2
!! L32
assign (resid 32 and name n)   (resid 32 and name ca)
       (resid 32 and name cb)  (resid 32 and name cg) 1.0 -60.0 20.0 2
!! N34 . 
assign (resid 34 and name n)   (resid 34 and name ca)
       (resid 34 and name cb)  (resid 34 and name cg) 1.0 0.0 90.0 2
!! L38 
assign (resid 38 and name n)   (resid 38 and name ca)
       (resid 38 and name cb)  (resid 38 and name cg) 1.0 -60.0 20.0 2
!! F39 
assign (resid 39 and name n)   (resid 39 and name ca)
       (resid 39 and name cb)  (resid 39 and name cg) 1.0 180.0 20.0 2
!! L40   
assign (resid 40 and name n)   (resid 40 and name ca)
       (resid 40 and name cb)  (resid 40 and name cg) 1.0 180.0 20.0 2
!! K41 
assign (resid 41 and name n)   (resid 41 and name ca)
       (resid 41 and name cb)  (resid 41 and name cg) 1.0 180.0 20.0 2
!! L42
assign (resid 42 and name n)   (resid 42 and name ca)
       (resid 42 and name cb)  (resid 42 and name cg) 1.0 -60.0 20.0 2
!! H43 based on model
assign (resid 43 and name n)   (resid 43 and name ca)
       (resid 43 and name cb)  (resid 43 and name cg) 1.0 -60.0 20.0 2
!! V45
assign (resid 45 and name n)   (resid 45 and name ca)
       (resid 45 and name cb)  (resid 45 and name cg1) 1.0 -60.0 20.0 2
!! V46
assign (resid 46 and name n)   (resid 46 and name ca)
       (resid 46 and name cb)  (resid 46 and name cg1) 1.0 -60.0 20.0 2
!! R47
assign (resid 47 and name n)   (resid 47 and name ca)
       (resid 47 and name cb)  (resid 47 and name cg) 1.0 180.0 20.0 2
!! L49
assign (resid 49 and name n)   (resid 49 and name ca)
       (resid 49 and name cb)  (resid 49 and name cg) 1.0 -60.0 20.0 2
!! L51
assign (resid 51 and name n)   (resid 51 and name ca)
       (resid 51 and name cb)  (resid 51 and name cg) 1.0 -60.0 20.0 2
!! K52
assign (resid 52 and name n)   (resid 52 and name ca)
       (resid 52 and name cb)  (resid 52 and name cg) 1.0 180.0 20.0 2
!! T53
assign (resid 53 and name n)   (resid 53 and name ca)
       (resid 53 and name cb)  (resid 53 and name og1) 1.0 180.0 20.0 2
!! D54
assign (resid 54 and name n)   (resid 54 and name ca)
       (resid 54 and name cb)  (resid 54 and name cg) 1.0 -60.0 20.0 2
!! I56
assign (resid 56 and name n)   (resid 56 and name ca)
       (resid 56 and name cb)  (resid 56 and name cg1) 1.0 -60.0 20.0 2
!! K57
assign (resid 57 and name n)   (resid 57 and name ca)
       (resid 57 and name cb)  (resid 57 and name cg) 1.0 180.0 20.0 2
!! K58
assign (resid 58 and name n)   (resid 58 and name ca)
       (resid 58 and name cb)  (resid 58 and name cg) 1.0 -60.0 20.0 2
!! R59
assign (resid 59 and name n)   (resid 59 and name ca)
       (resid 59 and name cb)  (resid 59 and name cg) 1.0 -60.0 20.0 2
!! N60
assign (resid 60 and name n)   (resid 60 and name ca)
       (resid 60 and name cb)  (resid 60 and name cg) 1.0 0.0 90.0 2
!! R61
assign (resid 61 and name n)   (resid 61 and name ca)
       (resid 61 and name cb)  (resid 61 and name cg) 1.0 -60.0 20.0 2


!Chi 1 Cys
!C12
assign (resid 12 and name n) (resid 12 and name ca)
       (resid 12 and name cb) (resid 12 and name sg) 1.0 180.0 20.0 2

!C15
assign (resid 15 and name n) (resid 15 and name ca)
       (resid 15 and name cb) (resid 15 and name sg) 1.0 60.0 20.0 2

!C33
assign (resid 33 and name n) (resid 33 and name ca)
       (resid 33 and name cb) (resid 33 and name sg) 1.0 60.0 20.0 2

!C36
assign (resid 36 and name n) (resid 36 and name ca)
       (resid 36 and name cb) (resid 36 and name sg) 1.0 -60.0 20.0 2


!! Chi 2 angle restraints

!! F16
assign (resid 16 and name ca) (resid 16 and name cb)
       (resid 16 and name cg) (resid 16 and name cd1) 1.0 90.0 20.0 2
!! F39
assign (resid 39 and name ca) (resid 39 and name cb)
       (resid 39 and name cg) (resid 39 and name cd1) 1.0 90.0 20.0 2
!! H43
assign (resid 43 and name ca) (resid 43 and name cb)
       (resid 43 and name cg) (resid 43 and name nd1) 1.0 90.0 20.0 2

!! R24
assign (resid 24 and name ca) (resid 24 and name cb)
       (resid 24 and name cg) (resid 24 and name cd) 1.0 -60.0 30.0 2
!! R47
assign (resid 47 and name ca) (resid 47 and name cb)
       (resid 47 and name cg) (resid 47 and name cd) 1.0 120.0 90.0 2

!! R59
assign (resid 59 and name ca) (resid 59 and name cb)
       (resid 59 and name cg) (resid 59 and name cd) 1.0 -120.0 90.0 2
!! R61
assign (resid 61 and name ca) (resid 61 and name cb)
       (resid 61 and name cg) (resid 61 and name cd) 1.0 -120.0 90.0 2

!I56 chi2 of ile
assign (resid 56 and name ca) (resid 56 and name cb)
       (resid 56 and name cg1) (resid 56 and name cd1) 1.0 180.0 20.0 2

!chi2 of Leu
!L22
assign (resid 22 and name ca) (resid 22 and name cb)
       (resid 22 and name cg) (resid 22 and name cd1) 1.0 60.0 20.0 2
!L32
assign (resid 32 and name ca) (resid 32 and name cb)
       (resid 32 and name cg) (resid 32 and name cd1) 1.0 180.0 20.0 2
!L38
assign (resid 38 and name ca) (resid 38 and name cb)
       (resid 38 and name cg) (resid 38 and name cd1) 1.0 180.0 20.0 2
!L40   Andrat till 180,60 fran Nya kopplingdata 970217
assign (resid 40 and name ca) (resid 40 and name cb)
       (resid 40 and name cg) (resid 40 and name cd1) 1.0 60.0 20.0 2
!L42
assign (resid 42 and name ca) (resid 42 and name cb)
       (resid 42 and name cg) (resid 42 and name cd1) 1.0 180.0 20.0 2
!L49
assign (resid 49 and name ca) (resid 49 and name cb)
       (resid 49 and name cg) (resid 49 and name cd1) 1.0 180.0 20.0 2
!L51
assign (resid 51 and name ca) (resid 51 and name cb)
       (resid 51 and name cg) (resid 51 and name cd1) 1.0 180.0 20.0 2

!! Chi 3 

!!R24 
assign (resid 24 and name cb) (resid 24 and name cg)
       (resid 24 and name cd) (resid 24 and name ne) 1.0  180.0 30.0 2
Please acknowledge these references in publications where the data from this site have been utilized.
Contact the webmaster for help, if required. Tuesday, July 2, 2024 6:34:04 AM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type
	28685	4gat	cing	1-original	18	XPLOR/CNS	dihedral angle