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 |
|
|
26329 |
2kid   |
16270 | cing | 1-original | 5 | XPLOR/CNS | dihedral angle |
! These Phi and Psi constraints are based on the results of TALOS
! only for residues with 'Good' status.
!
! The center value is the avergae of TALOS predictions.
!
! The range of constrains are three times of standard deviation
! of TALOS predictions. But if such a value is smaller than 20
! degree, the range is set to 20 degree.
! J.I.
!! I reduced to 20 degrees instead of 30 for select residues
!! I also made it 1x STD ..(I being RTC)
!!!Q2 (HNHA J= 4.2 Phi=-60 +/-30 100405)
assign (resid 1 and name C) (resid 2 and name N)
(resid 2 and name CA) (resid 2 and name C) 1.0 -60.0 30.0 2
!!!A3 (HNHA J= 4.7 Phi=-60 +/-30 100405)
assign (resid 2 and name C) (resid 3 and name N)
(resid 3 and name CA) (resid 3 and name C) 1.0 -60.0 30.0 2
!!!K4 (HNHA J= 8.5 Phi=-90 +/-90 100405)
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
!!!P5 (HNHA J= 8.5 Phi=-90 +/-90 100405)
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 90.0 2
!!!Q6 (HNHA J= 7.7 Phi=-90 +/-90 100405)
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 90.0 2
!!!I7 (HNHA J= 2.7 Phi=-60 +/-30 100405)
assign (resid 6 and name C) (resid 7 and name N)
(resid 7 and name CA) (resid 7 and name C) 1.0 -60.0 30.0 2
assign (resid 7 and name N) (resid 7 and name CA)
(resid 7 and name C) (resid 8 and name N) 1.0 130.0 30.0 2
!!!K9 (Restricted based on NNOE pattern 030309)
assign (resid 8 and name C) (resid 9 and name N)
(resid 9 and name CA) (resid 9 and name C) 1.0 -60.0 30.0 2
assign (resid 9 and name N) (resid 9 and name CA)
(resid 9 and name C) (resid 10 and name N) 1.0 -30.0 30.0 2
!!!D10 (HNHA J= 6.3 Phi=-90 +/-90 100405)
!assign (resid 9 and name C) (resid 10 and name N)
! (resid 10 and name CA) (resid 10 and name C) 1.0 -90.0 90.0 2
!!!D10 (HNHA J= 6.3 Phi=-80 +/-30 use same as apo-SrtA 030107)
assign (resid 9 and name C) (resid 10 and name N)
(resid 10 and name CA) (resid 10 and name C) 1.0 -80.0 30.0 2
!K11 (TALOS: Phi -64.0 +/- 7.0 , TALOS: Psi -23.0 +/- 13.0 )
assign (resid 10 and name C) (resid 11 and name N)
(resid 11 and name CA) (resid 11 and name C) 1.0 -64.0 31.0 2
!violated on 021607
!assign (resid 11 and name N) (resid 11 and name CA)
! (resid 11 and name C) (resid 12 and name N) 1.0 -23.0 39.0 2
!S12 (TALOS: Phi -87.0 +/- 9.0 , TALOS: Psi -4.0 +/- 17.0 )
assign (resid 11 and name C) (resid 12 and name N)
(resid 12 and name CA) (resid 12 and name C) 1.0 -87.0 37.0 2
assign (resid 12 and name N) (resid 12 and name CA)
(resid 12 and name C) (resid 13 and name N) 1.0 -4.0 51.0 2
!!!K13 (HNHA J= 7.5 Phi=-90 +/-90 100405)
assign (resid 12 and name C) (resid 13 and name N)
(resid 13 and name CA) (resid 13 and name C) 1.0 -90.0 90.0 2
!V14 (TALOS: Phi -76.0 +/- 17.9 , TALOS: Psi 138.0 +/- 10.3 )
assign (resid 13 and name C) (resid 14 and name N)
(resid 14 and name CA) (resid 14 and name C) 1.0 -76.0 53.8 2
assign (resid 14 and name N) (resid 14 and name CA)
(resid 14 and name C) (resid 15 and name N) 1.0 138.0 30.9 2
!!!A15 (HNHA J= 7.7 Phi=-90 +/-90 100405)
assign (resid 14 and name C) (resid 15 and name N)
(resid 15 and name CA) (resid 15 and name C) 1.0 -90.0 90.0 2
assign (resid 15 and name N) (resid 15 and name CA)
(resid 15 and name C) (resid 16 and name N) 1.0 0.0 40.0 2
!!G16 (Restricted based on NNOE pattern 030309
!then widen out after violation report 030409)
!Let it float after RDCs RTC
!assign (resid 15 and name C) (resid 16 and name N)
! (resid 16 and name CA) (resid 16 and name C) 1.0 100.0 60.0 2
!assign (resid 16 and name N) (resid 16 and name CA)
! (resid 16 and name C) (resid 17 and name N) 1.0 100.0 60.0 2
!TOM restricted phi based on NNOE G16HN<==>V29HN, and xtal structure 042409
assign (resid 15 and name C) (resid 16 and name N)
(resid 16 and name CA) (resid 16 and name C) 1.0 180.0 30.0 2
!Y17 (TALOS: Phi -113.7 +/- 14.7 , TALOS: Psi 138.9 +/- 12.9 )
assign (resid 16 and name C) (resid 17 and name N)
(resid 17 and name CA) (resid 17 and name C) 1.0 -113.7 44.0 2
assign (resid 17 and name N) (resid 17 and name CA)
(resid 17 and name C) (resid 18 and name N) 1.0 138.9 38.7 2
!I18 (TALOS: Phi -128.2 +/- 10.2 , TALOS: Psi 134.9 +/- 10.1 )
assign (resid 17 and name C) (resid 18 and name N)
(resid 18 and name CA) (resid 18 and name C) 1.0 -128.2 30.5 2
assign (resid 18 and name N) (resid 18 and name CA)
(resid 18 and name C) (resid 19 and name N) 1.0 134.9 30.2 2
!E19 (TALOS: Phi -122.3 +/- 15.4 , TALOS: Psi 138.3 +/- 18.0 )
assign (resid 18 and name C) (resid 19 and name N)
(resid 19 and name CA) (resid 19 and name C) 1.0 -122.3 46.3 2
assign (resid 19 and name N) (resid 19 and name CA)
(resid 19 and name C) (resid 20 and name N) 1.0 138.3 54.0 2
!I20 (TALOS: Phi -121.3 +/- 19.5 , TALOS: Psi 131.3 +/- 20.7 )
assign (resid 19 and name C) (resid 20 and name N)
(resid 20 and name CA) (resid 20 and name C) 1.0 -121.3 58.5 2
assign (resid 20 and name N) (resid 20 and name CA)
(resid 20 and name C) (resid 21 and name N) 1.0 131.3 62.0 2
!P21 (TALOS: Phi -60.0 +/- 9.0 , TALOS: Psi -32.0 +/- 14.0 )
assign (resid 20 and name C) (resid 21 and name N)
(resid 21 and name CA) (resid 21 and name C) 1.0 -60.0 37.0 2
assign (resid 21 and name N) (resid 21 and name CA)
(resid 21 and name C) (resid 22 and name N) 1.0 -32.0 42.0 2
!D22 (TALOS: Phi -64.0 +/- 13.0 , TALOS: Psi -27.0 +/- 14.0 )
assign (resid 21 and name C) (resid 22 and name N)
(resid 22 and name CA) (resid 22 and name C) 1.0 -64.0 39.0 2
assign (resid 22 and name N) (resid 22 and name CA)
(resid 22 and name C) (resid 23 and name N) 1.0 -27.0 42.0 2
!!!A23 (HNHA J= 9.3 Phi=-120 +/-40 100405)
assign (resid 22 and name C) (resid 23 and name N)
(resid 23 and name CA) (resid 23 and name C) 1.0 -120.0 40.0 2
!D24 (Restricted based on NNOE pattern 030309)
assign (resid 23 and name C) (resid 24 and name N)
(resid 24 and name CA) (resid 24 and name C) 1.0 50.0 30.0 2
assign (resid 24 and name N) (resid 24 and name CA)
(resid 24 and name C) (resid 25 and name N) 1.0 40.0 30.0 2
!I25 (TALOS: Phi -101.5 +/- 31.3 , TALOS: Psi 134.9 +/- 12.8 )
assign (resid 24 and name C) (resid 25 and name N)
(resid 25 and name CA) (resid 25 and name C) 1.0 -101.5 93.8 2
assign (resid 25 and name N) (resid 25 and name CA)
(resid 25 and name C) (resid 26 and name N) 1.0 134.9 38.4 2
!K26 (TALOS: Phi -103.9 +/- 16.1 , TALOS: Psi 124.6 +/- 8.8 )
assign (resid 25 and name C) (resid 26 and name N)
(resid 26 and name CA) (resid 26 and name C) 1.0 -103.9 60.0 2
assign (resid 26 and name N) (resid 26 and name CA)
(resid 26 and name C) (resid 27 and name N) 1.0 124.6 36.5 2
!E27 (TALOS: Phi -122.4 +/- 12.5 , TALOS: Psi 135.4 +/- 17.6 )
assign (resid 26 and name C) (resid 27 and name N)
(resid 27 and name CA) (resid 27 and name C) 1.0 -122.4 37.5 2
assign (resid 27 and name N) (resid 27 and name CA)
(resid 27 and name C) (resid 28 and name N) 1.0 135.4 52.8 2
!P28 (TALOS: Phi -73.3 +/- 19.6 , TALOS: Psi 138.9 +/- 9.9 )
assign (resid 27 and name C) (resid 28 and name N)
(resid 28 and name CA) (resid 28 and name C) 1.0 -73.3 58.9 2
assign (resid 28 and name N) (resid 28 and name CA)
(resid 28 and name C) (resid 29 and name N) 1.0 138.9 29.8 2
!V29 (TALOS: Phi -127.4 +/- 21.8 , TALOS: Psi 133.4 +/- 11.5 )
assign (resid 28 and name C) (resid 29 and name N)
(resid 29 and name CA) (resid 29 and name C) 1.0 -127.4 65.3 2
assign (resid 29 and name N) (resid 29 and name CA)
(resid 29 and name C) (resid 30 and name N) 1.0 133.4 34.5 2
!Y30 (TALOS: Phi -78.0 +/- 16.0 , TALOS: Psi 125.0 +/- 17.0 )
assign (resid 29 and name C) (resid 30 and name N)
(resid 30 and name CA) (resid 30 and name C) 1.0 -78.0 48.0 2
assign (resid 30 and name N) (resid 30 and name CA)
(resid 30 and name C) (resid 31 and name N) 1.0 125.0 51.0 2
!P31 (TALOS: Phi -82.5 +/- 38.5 , TALOS: Psi 151.3 +/- 16.1 )
assign (resid 30 and name C) (resid 31 and name N)
(resid 31 and name CA) (resid 31 and name C) 1.0 -82.5 115.5 2
assign (resid 31 and name N) (resid 31 and name CA)
(resid 31 and name C) (resid 32 and name N) 1.0 151.3 48.2 2
!P33 (TALOS: Phi -97.4 +/- 30.5 , TALOS: Psi 141.5 +/- 18.1 )
assign (resid 32 and name C) (resid 33 and name N)
(resid 33 and name CA) (resid 33 and name C) 1.0 -97.4 91.5 2
assign (resid 33 and name N) (resid 33 and name CA)
(resid 33 and name C) (resid 34 and name N) 1.0 141.5 54.3 2
!!!A34 (HNHA J= 4.8 Phi=-60 +/-30 100405)
!RTC Removed not from TALOS 032309
!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 30.0 2
!assign (resid 34 and name N) (resid 34 and name CA)
! (resid 34 and name C) (resid 35 and name N) 1.0 120.0 50.0 2
!RTC TIGHT PHI PSI START
!Loosened by Tom 042409
!T35 (TALOS: Phi -98.8 +/- 32.0 , TALOS: Psi 140.7 +/- 37.1 )
assign (resid 34 and name C) (resid 35 and name N)
(resid 35 and name CA) (resid 35 and name C) 1.0 -98.8 95.9 2
assign (resid 35 and name N) (resid 35 and name CA)
(resid 35 and name C) (resid 36 and name N) 1.0 140.7 111.3 2
!P36 (TALOS: Phi -58.3 +/- 6.5 , TALOS: Psi -34.5 +/- 11.5 )
assign (resid 35 and name C) (resid 36 and name N)
(resid 36 and name CA) (resid 36 and name C) 1.0 -58.3 30.0 2
assign (resid 36 and name N) (resid 36 and name CA)
(resid 36 and name C) (resid 37 and name N) 1.0 -34.5 34.6 2
!E37 (TALOS: Phi -60.6 +/- 3.9 , TALOS: Psi -43.1 +/- 3.9 )
assign (resid 36 and name C) (resid 37 and name N)
(resid 37 and name CA) (resid 37 and name C) 1.0 -60.6 30.0 2
assign (resid 37 and name N) (resid 37 and name CA)
(resid 37 and name C) (resid 38 and name N) 1.0 -43.1 30.0 2
!Q38 (TALOS: Phi -64.0 +/- 7.0 , TALOS: Psi -39.6 +/- 4.8 )
assign (resid 37 and name C) (resid 38 and name N)
(resid 38 and name CA) (resid 38 and name C) 1.0 -64.0 31.0 2
assign (resid 38 and name N) (resid 38 and name CA)
(resid 38 and name C) (resid 39 and name N) 1.0 -39.6 30.0 2
!L39 (TALOS: Phi -64.5 +/- 7.5 , TALOS: Psi -41.5 +/- 8.5 )
assign (resid 38 and name C) (resid 39 and name N)
(resid 39 and name CA) (resid 39 and name C) 1.0 -64.5 32.5 2
assign (resid 39 and name N) (resid 39 and name CA)
(resid 39 and name C) (resid 40 and name N) 1.0 -41.5 35.4 2
!N40 (TALOS: Phi -67.5 +/- 9.0 , TALOS: Psi -36.4 +/- 13.8 )
assign (resid 39 and name C) (resid 40 and name N)
(resid 40 and name CA) (resid 40 and name C) 1.0 -67.5 36.9 2
assign (resid 40 and name N) (resid 40 and name CA)
(resid 40 and name C) (resid 41 and name N) 1.0 -36.4 41.2 2
!R41 (TALOS: Phi -71.0 +/- 14.0 , TALOS: Psi -30.0 +/- 6.0 )
assign (resid 40 and name C) (resid 41 and name N)
(resid 41 and name CA) (resid 41 and name C) 1.0 -71.0 42.0 2
assign (resid 41 and name N) (resid 41 and name CA)
(resid 41 and name C) (resid 42 and name N) 1.0 -30.0 30.0 2
!G42 (Restricted based on NNOE pattern 030309)
assign (resid 41 and name C) (resid 42 and name N)
(resid 42 and name CA) (resid 42 and name C) 1.0 -160.0 30.0 2
assign (resid 42 and name N) (resid 42 and name CA)
(resid 42 and name C) (resid 43 and name N) 1.0 180.0 30.0 2
!V43 (Restricted based on NNOE pattern 030309)
assign (resid 42 and name C) (resid 43 and name N)
(resid 43 and name CA) (resid 43 and name C) 1.0 -80.0 30.0 2
assign (resid 43 and name N) (resid 43 and name CA)
(resid 43 and name C) (resid 44 and name N) 1.0 100.0 30.0 2
!!!S44 (HNHA J= 4.8 Phi=-60 +/-30 100405)
assign (resid 43 and name C) (resid 44 and name N)
(resid 44 and name CA) (resid 44 and name C) 1.0 -60.0 30.0 2
!!!E47 (HNHA J= 9.0 Phi=-120 +/-40 100405)
assign (resid 46 and name C) (resid 47 and name N)
(resid 47 and name CA) (resid 47 and name C) 1.0 -120.0 40.0 2
!E48 (TALOS: Phi -61.0 +/- 4.0 , TALOS: Psi -24.0 +/- 13.0 )
assign (resid 47 and name C) (resid 48 and name N)
(resid 48 and name CA) (resid 48 and name C) 1.0 -61.0 30.0 2
assign (resid 48 and name N) (resid 48 and name CA)
(resid 48 and name C) (resid 49 and name N) 1.0 -24.0 39.0 2
!RTC TIGHT
!Tom Loosened on 040609 because of violations in every structures (too tight)
!N49 (TALOS: Phi -95.3 +/- 13.0 , TALOS: Psi 2.0 +/- 10.1 )
assign (resid 48 and name C) (resid 49 and name N)
(resid 49 and name CA) (resid 49 and name C) 1.0 -95.3 39 2
assign (resid 49 and name N) (resid 49 and name CA)
(resid 49 and name C) (resid 50 and name N) 1.0 2.0 30 2
!!!E50 (HNHA J= 4.6 Phi=-60 +/-30 100405)
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 30.0 2
assign (resid 50 and name N) (resid 50 and name CA)
(resid 50 and name C) (resid 51 and name N) 1.0 120.0 30.0 2
!Tight RTC
!Loosened by Tom 042409
!S51 (TALOS: Phi -119.0 +/- 17.0 , TALOS: Psi 143.0 +/- 27.0 )
assign (resid 50 and name C) (resid 51 and name N)
(resid 51 and name CA) (resid 51 and name C) 1.0 -119.0 51 2
assign (resid 51 and name N) (resid 51 and name CA)
(resid 51 and name C) (resid 52 and name N) 1.0 143.0 81 2
!!!L52 (HNHA J= 4.4 Phi=-60 +/-30 100405)
assign (resid 51 and name C) (resid 52 and name N)
(resid 52 and name CA) (resid 52 and name C) 1.0 -60.0 30.0 2
!!!D53 (HNHA J= 8.9 Phi=-90 +/-90 100405)
assign (resid 52 and name C) (resid 53 and name N)
(resid 53 and name CA) (resid 53 and name C) 1.0 -90.0 40.0 2
!D54 (TALOS: Phi -85.8 +/- 30.4 , TALOS: Psi 140.2 +/- 21.1 )
assign (resid 53 and name C) (resid 54 and name N)
(resid 54 and name CA) (resid 54 and name C) 1.0 -85.8 91.3 2
assign (resid 54 and name N) (resid 54 and name CA)
(resid 54 and name C) (resid 55 and name N) 1.0 140.2 63.3 2
!Q55 (TALOS: Phi -70.1 +/- 25.4 , TALOS: Psi -28.1 +/- 9.7 )
!Restricted more based on NNOE pattern 030309
assign (resid 54 and name C) (resid 55 and name N)
(resid 55 and name CA) (resid 55 and name C) 1.0 -70.1 30.0 2
assign (resid 55 and name N) (resid 55 and name CA)
(resid 55 and name C) (resid 56 and name N) 1.0 -28.1 30.0 2
!!!N56 (HNHA J= 7.9 Phi=-90 +/-90 100405)
assign (resid 55 and name C) (resid 56 and name N)
(resid 56 and name CA) (resid 56 and name C) 1.0 -90.0 90.0 2
!!!I57 (HNHA J= 9.5 Phi=-120 +/-40 100405)
assign (resid 56 and name C) (resid 57 and name N)
(resid 57 and name CA) (resid 57 and name C) 1.0 -120.0 40.0 2
!TIGHT
!Loosened by Tom 042409
!S58 (TALOS: Phi -105.2 +/- 21.9 , TALOS: Psi 131.9 +/- 8.0 )
assign (resid 57 and name C) (resid 58 and name N)
(resid 58 and name CA) (resid 58 and name C) 1.0 -105.2 65.7 2
assign (resid 58 and name N) (resid 58 and name CA)
(resid 58 and name C) (resid 59 and name N) 1.0 131.9 33.9 2
!TIGHT
!Loosened by Tom 042409
!I59 (TALOS: Phi -124.2 +/- 29.0 , TALOS: Psi 132.3 +/- 17.2 )
assign (resid 58 and name C) (resid 59 and name N)
(resid 59 and name CA) (resid 59 and name C) 1.0 -124.2 87.0 2
assign (resid 59 and name N) (resid 59 and name CA)
(resid 59 and name C) (resid 60 and name N) 1.0 132.3 51.6 2
!STOP
!A60 (TALOS: Phi -136.9 +/- 14.3 , TALOS: Psi 150.5 +/- 16.7 )
assign (resid 59 and name C) (resid 60 and name N)
(resid 60 and name CA) (resid 60 and name C) 1.0 -136.9 42.9 2
assign (resid 60 and name N) (resid 60 and name CA)
(resid 60 and name C) (resid 61 and name N) 1.0 150.5 50.0 2
!H62 (TALOS: Phi -97.0 +/- 13.0 , TALOS: Psi 136.0 +/- 7.0 )
assign (resid 61 and name C) (resid 62 and name N)
(resid 62 and name CA) (resid 62 and name C) 1.0 -97.0 39.0 2
assign (resid 62 and name N) (resid 62 and name CA)
(resid 62 and name C) (resid 63 and name N) 1.0 136.0 31.0 2
!T63 (TALOS: Phi -115.7 +/- 24.4 , TALOS: Psi 138.0 +/- 14.3 )
assign (resid 62 and name C) (resid 63 and name N)
(resid 63 and name CA) (resid 63 and name C) 1.0 -115.7 24.4 2
assign (resid 63 and name N) (resid 63 and name CA)
(resid 63 and name C) (resid 64 and name N) 1.0 138.0 42.8 2
!F64 (TALOS: Phi -120.0 +/- 20.0 , TALOS: Psi 157.0 +/- 22.0 )
!Tom tight Psi 042609
assign (resid 63 and name C) (resid 64 and name N)
(resid 64 and name CA) (resid 64 and name C) 1.0 -120.0 60.0 2
assign (resid 64 and name N) (resid 64 and name CA)
(resid 64 and name C) (resid 65 and name N) 1.0 157.0 33.0 2
!I65 (TALOS: Phi -68.2 +/- 7.0 , TALOS: Psi -19.7 +/- 14.3 )
assign (resid 64 and name C) (resid 65 and name N)
(resid 65 and name CA) (resid 65 and name C) 1.0 -68.2 21.0 2
assign (resid 65 and name N) (resid 65 and name CA)
(resid 65 and name C) (resid 66 and name N) 1.0 -19.7 43.0 2
!!!!This region below was commented out for unbiased atnos recalculation to find the right conf of b2b3 loop
!!!!Tom put them back in on 021508,hence the name, to see if F72 will have a neg phi
!D66 (TALOS: Phi -101.0 +/- 14.0 , TALOS: Psi 4.0 +/- 15.0 )
!!Narrowed on 032007 to -101 +/- 30
assign (resid 65 and name C) (resid 66 and name N)
(resid 66 and name CA) (resid 66 and name C) 1.0 -101.0 30.0 2
!Narrowed on 032007 to 4 +/- 30
assign (resid 66 and name N) (resid 66 and name CA)
(resid 66 and name C) (resid 67 and name N) 1.0 4.0 30.0 2
!!!R67 (HNHA J= 7.3 Phi=-90 +/-90 100405)
!!Narrowed range to 140 +/- 30 on 032007
assign (resid 66 and name C) (resid 67 and name N)
(resid 67 and name CA) (resid 67 and name C) 1.0 -140.0 30.0 2
assign (resid 67 and name N) (resid 67 and name CA)
(resid 67 and name C) (resid 68 and name N) 1.0 130.0 30.0 2
!!Resulted Psi on 032607 was different from Xray and apoSrtA
!!However, i couldn't restrict Psi because the NOE pattern of N-HA68 = N-HA69
!!!N69 (HNHA J= 8.2 Phi=-90 +/-90 100405)
!assign (resid 68 and name C) (resid 69 and name N)
! (resid 69 and name CA) (resid 69 and name C) 1.0 -120.0 40.0 2
!!!N69 (HNHA J= 8.2 Phi=-90 +/-90 100405)
assign (resid 68 and name C) (resid 69 and name N)
(resid 69 and name CA) (resid 69 and name C) 1.0 -90.0 40.0 2
!Restricted psi to 0+/-30 tom 052708
assign (resid 69 and name N) (resid 69 and name CA)
(resid 69 and name C) (resid 70 and name N) 1.0 0.0 30.0 2
!Y70 (TALOS: Phi -102.4 +/- 25.2 , TALOS: Psi 128.6 +/- 19.2 )
!Restricted more based on NNOE pattern 030309
assign (resid 69 and name C) (resid 70 and name N)
(resid 70 and name CA) (resid 70 and name C) 1.0 -80.0 30.0 2
assign (resid 70 and name N) (resid 70 and name CA)
(resid 70 and name C) (resid 71 and name N) 1.0 -180.0 30.0 2
!Violated on 021607
!!!Q71 (HNHA J= 5.3 Phi=-90 +/-90 100405)
!assign (resid 70 and name C) (resid 71 and name N)
! (resid 71 and name CA) (resid 71 and name C) 1.0 -90.0 90.0 2
!!!Q71 (HNHA J= 5.3 Phi=-55 +/-35 030107)
assign (resid 70 and name C) (resid 71 and name N)
(resid 71 and name CA) (resid 71 and name C) 1.0 -55.0 35.0 2
!ADDED on 032007 to neg Psi
!Based on the NOE pattern showing overlaped peaks, I couldn't restrict to neg
assign (resid 71 and name N) (resid 71 and name CA)
(resid 71 and name C) (resid 72 and name N) 1.0 -60 30 2
!!Resulted Psi on 032607 was different from Xray and apoSrtA
!!However, i couldn't restrict Psi because the NOE pattern of N-HA71 = N-HA72
!!!F72
!ADDED on 032007 to neg Phi
assign (resid 71 and name C) (resid 72 and name N)
(resid 72 and name CA) (resid 72 and name C) 1.0 -90.0 45.0 2
!T73 (TALOS: Phi -66.1 +/- 13.6 , TALOS: Psi -30.4 +/- 12.2 )
assign (resid 72 and name C) (resid 73 and name N)
(resid 73 and name CA) (resid 73 and name C) 1.0 -66.1 40.7 2
assign (resid 73 and name N) (resid 73 and name CA)
(resid 73 and name C) (resid 74 and name N) 1.0 -30.4 36.5 2
!!!N74 (HNHA J= 6.8 Phi=-90 +/-90 100405)
!Tight Phi TOM (xtal and NOE 73HG<=>68HA<=>67) 042509
assign (resid 73 and name C) (resid 74 and name N)
(resid 74 and name CA) (resid 74 and name C) 1.0 -90.0 30.0 2
!!!The region ends here 041707 Tom
!L75 (TALOS: Phi -61.0 +/- 4.0 , TALOS: Psi -33.0 +/- 7.0 )
assign (resid 74 and name C) (resid 75 and name N)
(resid 75 and name CA) (resid 75 and name C) 1.0 -61.0 30.0 2
assign (resid 75 and name N) (resid 75 and name CA)
(resid 75 and name C) (resid 76 and name N) 1.0 -33.0 31.0 2
!K76 (TALOS: Phi -86.0 +/- 17.0 , TALOS: Psi -5.0 +/- 20.0 )
assign (resid 75 and name C) (resid 76 and name N)
(resid 76 and name CA) (resid 76 and name C) 1.0 -86.0 51.0 2
assign (resid 76 and name N) (resid 76 and name CA)
(resid 76 and name C) (resid 77 and name N) 1.0 -5.0 60.0 2
!A77 (TALOS: Phi -91.0 +/- 16.0 , TALOS: Psi -20.0 +/- 17.0 )
!Tight Psi TOM (xtal and NOE 73HG<=>68HA<=>67) 042509
assign (resid 76 and name C) (resid 77 and name N)
(resid 77 and name CA) (resid 77 and name C) 1.0 -91.0 48.0 2
assign (resid 77 and name N) (resid 77 and name CA)
(resid 77 and name C) (resid 78 and name N) 1.0 -20.0 20.0 2
!!!A78 (HNHA J= 6.6 Phi=-90 +/-90 100405)
!Tight Psi TOM (xtal and NOE 73HG<=>68HA<=>67) 042509
assign (resid 77 and name C) (resid 78 and name N)
(resid 78 and name CA) (resid 78 and name C) 1.0 -90.0 30.0 2
!K79 (TALOS: Phi -107.9 +/- 19.1 , TALOS: Psi 160.4 +/- 11.9 )
assign (resid 78 and name C) (resid 79 and name N)
(resid 79 and name CA) (resid 79 and name C) 1.0 -107.9 57.4 2
assign (resid 79 and name N) (resid 79 and name CA)
(resid 79 and name C) (resid 80 and name N) 1.0 160.4 35.7 2
!!!K80 (HNHA J= 2.5 Phi=-60 +/-30 100405)
assign (resid 79 and name C) (resid 80 and name N)
(resid 80 and name CA) (resid 80 and name C) 1.0 -60.0 30.0 2
!G81 (TALOS: Phi 95.1 +/- 5.3 , TALOS: Psi -13.9 +/- 7.5 )
!Restricted more based on NNOE pattern 030309
assign (resid 80 and name C) (resid 81 and name N)
(resid 81 and name CA) (resid 81 and name C) 1.0 40.0 30.0 2
assign (resid 81 and name N) (resid 81 and name CA)
(resid 81 and name C) (resid 82 and name N) 1.0 40.0 30.0 2
!S82 (TALOS: Phi -71.0 +/- 11.0 , TALOS: Psi 138.0 +/- 9.0 )
assign (resid 81 and name C) (resid 82 and name N)
(resid 82 and name CA) (resid 82 and name C) 1.0 -71.0 33.0 2
assign (resid 82 and name N) (resid 82 and name CA)
(resid 82 and name C) (resid 83 and name N) 1.0 138.0 37.0 2
!V84 (TALOS: Phi -127.0 +/- 28.0 , TALOS: Psi 143.0 +/- 13.0 )
assign (resid 83 and name C) (resid 84 and name N)
(resid 84 and name CA) (resid 84 and name C) 1.0 -127.0 84.0 2
assign (resid 84 and name N) (resid 84 and name CA)
(resid 84 and name C) (resid 85 and name N) 1.0 143.0 39.0 2
!Y85 (TALOS: Phi -110.8 +/- 13.8 , TALOS: Psi 130.4 +/- 10.5 )
assign (resid 84 and name C) (resid 85 and name N)
(resid 85 and name CA) (resid 85 and name C) 1.0 -110.8 41.5 2
assign (resid 85 and name N) (resid 85 and name CA)
(resid 85 and name C) (resid 86 and name N) 1.0 130.4 31.4 2
!F86 (TALOS: Phi -122.9 +/- 6.9 , TALOS: Psi 131.5 +/- 7.6 )
assign (resid 85 and name C) (resid 86 and name N)
(resid 86 and name CA) (resid 86 and name C) 1.0 -122.9 30.6 2
assign (resid 86 and name N) (resid 86 and name CA)
(resid 86 and name C) (resid 87 and name N) 1.0 131.5 32.8 2
!K87 (TALOS: Phi -111.1 +/- 14.1 , TALOS: Psi 131.7 +/- 8.6 )
assign (resid 86 and name C) (resid 87 and name N)
(resid 87 and name CA) (resid 87 and name C) 1.0 -111.1 42.4 2
assign (resid 87 and name N) (resid 87 and name CA)
(resid 87 and name C) (resid 88 and name N) 1.0 131.7 35.7 2
!V88 (TALOS: Phi -123.1 +/- 11.5 , TALOS: Psi 117.8 +/- 12.2 )
assign (resid 87 and name C) (resid 88 and name N)
(resid 88 and name CA) (resid 88 and name C) 1.0 -123.1 34.5 2
assign (resid 88 and name N) (resid 88 and name CA)
(resid 88 and name C) (resid 89 and name N) 1.0 117.8 46.6 2
!REMOVED RTC
!G89 (Restricted based on NNOE pattern 030309)
!assign (resid 88 and name C) (resid 89 and name N)
! (resid 89 and name CA) (resid 89 and name C) 1.0 60.0 30.0 2
!assign (resid 89 and name N) (resid 89 and name CA)
! (resid 89 and name C) (resid 90 and name N) 1.0 40.0 30.0 2
!N90 (TALOS: Phi -102.0 +/- 9.0 , TALOS: Psi -6.0 +/- 17.0 )
assign (resid 89 and name C) (resid 90 and name N)
(resid 90 and name CA) (resid 90 and name C) 1.0 -102.0 37.0 2
assign (resid 90 and name N) (resid 90 and name CA)
(resid 90 and name C) (resid 91 and name N) 1.0 -6.0 51.0 2
!E91 (TALOS: Phi -104.8 +/- 24.7 , TALOS: Psi 136.3 +/- 14.3 )
assign (resid 90 and name C) (resid 91 and name N)
(resid 91 and name CA) (resid 91 and name C) 1.0 -104.8 74.0 2
assign (resid 91 and name N) (resid 91 and name CA)
(resid 91 and name C) (resid 92 and name N) 1.0 136.3 43.0 2
!T92 (TALOS: Phi -95.4 +/- 18.7 , TALOS: Psi 128.6 +/- 6.1 )
assign (resid 91 and name C) (resid 92 and name N)
(resid 92 and name CA) (resid 92 and name C) 1.0 -95.4 56.2 2
assign (resid 92 and name N) (resid 92 and name CA)
(resid 92 and name C) (resid 93 and name N) 1.0 128.6 30.0 2
!!!R93 (HNHA J= 8.2 Phi=-90 +/-90 100405)
assign (resid 92 and name C) (resid 93 and name N)
(resid 93 and name CA) (resid 93 and name C) 1.0 -90.0 90.0 2
!K94 (TALOS: Phi -103.8 +/- 19.3 , TALOS: Psi 138.8 +/- 17.6 )
assign (resid 93 and name C) (resid 94 and name N)
(resid 94 and name CA) (resid 94 and name C) 1.0 -103.8 57.9 2
assign (resid 94 and name N) (resid 94 and name CA)
(resid 94 and name C) (resid 95 and name N) 1.0 138.8 52.8 2
!Y95 (TALOS: Phi -132.3 +/- 8.9 , TALOS: Psi 153.9 +/- 11.8 )
assign (resid 94 and name C) (resid 95 and name N)
(resid 95 and name CA) (resid 95 and name C) 1.0 -132.3 26.7 2
assign (resid 95 and name N) (resid 95 and name CA)
(resid 95 and name C) (resid 96 and name N) 1.0 153.9 35.5 2
!K96 (TALOS: Phi -119.3 +/- 16.2 , TALOS: Psi 144.1 +/- 12.2 )
assign (resid 95 and name C) (resid 96 and name N)
(resid 96 and name CA) (resid 96 and name C) 1.0 -119.3 48.7 2
assign (resid 96 and name N) (resid 96 and name CA)
(resid 96 and name C) (resid 97 and name N) 1.0 144.1 36.5 2
!M97 (TALOS: Phi -68.8 +/- 10.9 , TALOS: Psi 130.3 +/- 11.0 )
assign (resid 96 and name C) (resid 97 and name N)
(resid 97 and name CA) (resid 97 and name C) 1.0 -68.8 32.8 2
assign (resid 97 and name N) (resid 97 and name CA)
(resid 97 and name C) (resid 98 and name N) 1.0 130.3 33.0 2
!@!!!!T98 (HNHA J= 10.4 Phi=-120 +/-40 100405)
assign (resid 97 and name C) (resid 98 and name N)
(resid 98 and name CA) (resid 98 and name C) 1.0 -110.0 30.0 2
assign (resid 98 and name N) (resid 98 and name CA)
(resid 98 and name C) (resid 99 and name N) 1.0 -30.0 30.0 2
!START CHECK ROB
!S99 (TALOS: Phi -118.0 +/- 34.0 , TALOS: Psi 132.0 +/- 11.0 )
assign (resid 98 and name C) (resid 99 and name N)
(resid 99 and name CA) (resid 99 and name C) 1.0 -118.0 102.0 2
assign (resid 99 and name N) (resid 99 and name CA)
(resid 99 and name C) (resid 100 and name N) 1.0 132.0 33.0 2
!I100 (TALOS: Phi -119.0 +/- 16.0 , TALOS: Psi 133.0 +/- 8.0 )
assign (resid 99 and name C) (resid 100 and name N)
(resid 100 and name CA) (resid 100 and name C) 1.0 -119.0 48.0 2
assign (resid 100 and name N) (resid 100 and name CA)
(resid 100 and name C) (resid 101 and name N) 1.0 133.0 44.0 2
!R101 (TALOS: Phi -126.0 +/- 16.0 , TALOS: Psi 144.0 +/- 20.0 )
assign (resid 100 and name C) (resid 101 and name N)
(resid 101 and name CA) (resid 101 and name C) 1.0 -126.0 48.0 2
assign (resid 101 and name N) (resid 101 and name CA)
(resid 101 and name C) (resid 102 and name N) 1.0 144.0 60.0 2
!D102 (TALOS: Phi -111.0 +/- 15.0 , TALOS: Psi 136.0 +/- 14.0 )
assign (resid 101 and name C) (resid 102 and name N)
(resid 102 and name CA) (resid 102 and name C) 1.0 -150.0 30.0 2
assign (resid 102 and name N) (resid 102 and name CA)
(resid 102 and name C) (resid 103 and name N) 1.0 136.0 42.0 2
!V103 (TALOS: Phi -138.0 +/- 13.0 , TALOS: Psi 160.0 +/- 12.0 )
assign (resid 102 and name C) (resid 103 and name N)
(resid 103 and name CA) (resid 103 and name C) 1.0 -138.0 39.0 2
assign (resid 103 and name N) (resid 103 and name CA)
(resid 103 and name C) (resid 104 and name N) 1.0 160.0 36.0 2
!K104 (TALOS: Phi -106.0 +/- 31.0 , TALOS: Psi 157.0 +/- 10.0 )
assign (resid 103 and name C) (resid 104 and name N)
(resid 104 and name CA) (resid 104 and name C) 1.0 -106.0 93.0 2
assign (resid 104 and name N) (resid 104 and name CA)
(resid 104 and name C) (resid 105 and name N) 1.0 157.0 30.0 2
!T106 (TALOS: Phi -95.0 +/- 29.0 , TALOS: Psi 131.0 +/- 12.0 )
!Expanding psi due to violation on 031208
assign (resid 105 and name C) (resid 106 and name N)
(resid 106 and name CA) (resid 106 and name C) 1.0 -95.0 87.0 2
!assign (resid 106 and name N) (resid 106 and name CA)
! (resid 106 and name C) (resid 107 and name N) 1.0 131.0 56.0 2
!@!!!!D107 (HNHA J= 5.8 Phi=-90 +/-90 100405)
!narrowed down from -90 90 on031208 to tighten the bundle
assign (resid 106 and name C) (resid 107 and name N)
(resid 107 and name CA) (resid 107 and name C) 1.0 -90.0 30.0 2
!Used on 2/14 (below)
!@!!V108 (TALOS: Phi -78.0 +/- 18.0 , TALOS: Psi -13.0 +/- 28.0 )
assign (resid 107 and name C) (resid 108 and name N)
(resid 108 and name CA) (resid 108 and name C) 1.0 -78.0 54.0 2
assign (resid 108 and name N) (resid 108 and name CA)
(resid 108 and name C) (resid 109 and name N) 1.0 -13.0 84.0 2
!Used on 2/14 (below)
!@!!V110 (TALOS: Phi -75.0 +/- 18.0 , TALOS: Psi -31.0 +/- 10.0 )
assign (resid 109 and name C) (resid 110 and name N)
(resid 110 and name CA) (resid 110 and name C) 1.0 -75.0 54.0 2
assign (resid 110 and name N) (resid 110 and name CA)
(resid 110 and name C) (resid 111 and name N) 1.0 -31.0 30.0 2
!Used on 2/14 (below)
!@!!L111 (TALOS: Phi -82.0 +/- 14.0 , TALOS: Psi -12.0 +/- 24.0 )
!Restricted Psi on 031507 based on the NNOE pattern (from +/- 72 to +/- 30)
assign (resid 110 and name C) (resid 111 and name N)
(resid 111 and name CA) (resid 111 and name C) 1.0 -82.0 42.0 2
assign (resid 111 and name N) (resid 111 and name CA)
(resid 111 and name C) (resid 112 AND NAME n) 1.0 -12.0 30.0 2
!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!! Look at this
!!!!!!!!!!!!!!!
!!!@
!@!!D112
!Restricted to POSTIVE phi Artificial
!Restricted narrower on 031507 (from +/- 80 to +/- 30)
assign (resid 111 and name C) (resid 112 and name N)
(resid 112 and name CA) (resid 112 and name C) 1.0 90.0 70.0 2
!Restricted to POSITIVE psi Artificial TOM 050508 based on the zero-violation structures
!So far TOM added only D112,E113 and K115 artificial angles
assign (resid 112 and name N) (resid 112 and name CA)
(resid 112 and name C) (resid 113 and name N) 1.0 60 30.0 2
!E113 Noes to positive psi
!assign (resid 113 and name N) (resid 113 and name CA)
! (resid 113 and name C) (resid 114 and name N) 1.0 120 70.0 2
!TOM restricted from 120+-70 to 60+/-30 based on the zero-violation structures 050508
assign (resid 113 and name N) (resid 113 and name CA)
(resid 113 and name C) (resid 114 and name N) 1.0 60 30.0 2
!E113 (restricted to negative phi) Artificial
assign (resid 112 and name C) (resid 113 and name N)
(resid 113 and name CA) (resid 113 and name C) 1.0 -90.0 70.0 2
!Q114 Noes to postive psi
!assign (resid 114 and name N) (resid 114 and name CA)
! (resid 114 and name C) (resid 115 and name N) 1.0 120 70.0 2
!TOM THEN NARROWED FURTHER 050808
!RTassign (resid 114 and name N) (resid 114 and name CA)
!RT (resid 114 and name C) (resid 115 and name N) 1.0 60 40.0 2
!RT!Q114 (restricted to negative phi) Artificial
!RTassign (resid 113 and name C) (resid 114 and name N)
!RT (resid 114 and name CA) (resid 114 and name C) 1.0 -90.0 70.0 2
!K115 restricted phi to negative
!assign (resid 114 and name C) (resid 115 and name N)
! (resid 115 and name CA) (resid 115 and name C) 1.0 -90.0 70.0 2
!Tom commented out above restraint and created below 050508
!psi is artificial and selected based on the 0 violation structures
!phi was obtained from TALOS_050308 data
!RTassign (resid 115 and name N) (resid 115 and name CA)
!RT (resid 115 and name C) (resid 116 and name N) 1.0 -60 30.0 2
!RTassign (resid 114 and name C) (resid 115 and name N)
!RT (resid 115 and name CA) (resid 115 and name C) 1.0 -73.0 30.0 2
!Tom put this back in 042609 because phi was obtained from TALOS_050308 data
assign (resid 114 and name C) (resid 115 and name N)
(resid 115 and name CA) (resid 115 and name C) 1.0 -73.0 30.0 2
!REMOVED RTC
!G116 (Restricted based on NNOE pattern 030309)
!assign (resid 115 and name C) (resid 116 and name N)
! (resid 116 and name CA) (resid 116 and name C) 1.0 40.0 30.0 2
!assign (resid 116 and name N) (resid 116 and name CA)
! (resid 116 and name C) (resid 117 and name N) 1.0 40 30.0 2
!@!!K117 Artificial
!Restricted to negative phi
assign (resid 116 and name C) (resid 117 and name N)
(resid 117 and name CA) (resid 117 and name C) 1.0 -40.0 40.0 2
!Restricted Psi to -60 +/- 30 according to the NNOE pattern
assign (resid 117 and name N) (resid 117 and name CA)
(resid 117 and name C) (resid 118 and name N) 1.0 -60 30.0 2
!@!!D118
!Restricted to negative phi
!assign (resid 117 and name C) (resid 118 and name N)
! (resid 118 and name CA) (resid 118 and name C) 1.0 -90.0 80.0 2
!!USE APO-SRTA data to restrict more after the confirmed population majority
!assign (resid 117 and name C) (resid 118 and name N)
! (resid 118 and name CA) (resid 118 and name C) 1.0 -73.7 43.3 2
!assign (resid 118 and name N) (resid 118 and name CA)
! (resid 118 and name C) (resid 119 and name N) 1.0 137.9 30.0 2
!PHI from TALOS_050308 TOM 050508
assign (resid 117 and name C) (resid 118 and name N)
(resid 118 and name CA) (resid 118 and name C) 1.0 -72.3 30.0 2
!@!!K119 Artificial
assign (resid 118 and name C) (resid 119 and name N)
(resid 119 and name CA) (resid 119 and name C) 1.0 -60.0 40.0 2
assign (resid 119 and name N) (resid 119 and name CA)
(resid 119 and name C) (resid 120 and name N) 1.0 170 40.0 2
!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!
!Q120 (TALOS: Phi -129.4 +/- 16.0 , TALOS: Psi 153.2 +/- 12.3 )
assign (resid 119 and name C) (resid 120 and name N)
(resid 120 and name CA) (resid 120 and name C) 1.0 -129.4 47.9 2
assign (resid 120 and name N) (resid 120 and name CA)
(resid 120 and name C) (resid 121 and name N) 1.0 153.2 37.0 2
!L121 (TALOS: Phi -131.7 +/- 19.9 , TALOS: Psi 131.9 +/- 17.6 )
assign (resid 120 and name C) (resid 121 and name N)
(resid 121 and name CA) (resid 121 and name C) 1.0 -131.7 59.7 2
assign (resid 121 and name N) (resid 121 and name CA)
(resid 121 and name C) (resid 122 and name N) 1.0 131.9 52.8 2
!T122 (TALOS: Phi -108.9 +/- 12.4 , TALOS: Psi 122.6 +/- 8.6 )
assign (resid 121 and name C) (resid 122 and name N)
(resid 122 and name CA) (resid 122 and name C) 1.0 -108.9 37.2 2
assign (resid 122 and name N) (resid 122 and name CA)
(resid 122 and name C) (resid 123 and name N) 1.0 122.6 35.7 2
!L123 (TALOS: Phi -105.8 +/- 11.1 , TALOS: Psi 135.1 +/- 10.4 )
assign (resid 122 and name C) (resid 123 and name N)
(resid 123 and name CA) (resid 123 and name C) 1.0 -105.8 33.4 2
assign (resid 123 and name N) (resid 123 and name CA)
(resid 123 and name C) (resid 124 and name N) 1.0 135.1 31.2 2
!I124 (TALOS: Phi -115.7 +/- 22.4 , TALOS: Psi 139.1 +/- 16.8 )
assign (resid 123 and name C) (resid 124 and name N)
(resid 124 and name CA) (resid 124 and name C) 1.0 -115.7 67.3 2
assign (resid 124 and name N) (resid 124 and name CA)
(resid 124 and name C) (resid 125 and name N) 1.0 139.1 50.5 2
!T125 (TALOS: Phi -119.1 +/- 12.8 , TALOS: Psi 144.4 +/- 18.4 )
assign (resid 124 and name C) (resid 125 and name N)
(resid 125 and name CA) (resid 125 and name C) 1.0 -119.1 38.3 2
assign (resid 125 and name N) (resid 125 and name CA)
(resid 125 and name C) (resid 126 and name N) 1.0 144.4 55.1 2
!C126 (TALOS: Phi -133.0 +/- 12.0 , TALOS: Psi 149.0 +/- 13.0 )
!Restricted Phi -120 +/- 40 as same as apoSrtA 030107
!assign (resid 125 and name C) (resid 126 and name N)
! (resid 126 and name CA) (resid 126 and name C) 1.0 -133.0 36.0 2
assign (resid 125 and name C) (resid 126 and name N)
(resid 126 and name CA) (resid 126 and name C) 1.0 -120.0 40.0 2
assign (resid 126 and name N) (resid 126 and name CA)
(resid 126 and name C) (resid 127 and name N) 1.0 149.0 30.0 2
!No data for 127 and 128
!D127 (Restricted based on NNOE pattern 030309)
assign (resid 126 and name C) (resid 127 and name N)
(resid 127 and name CA) (resid 127 and name C) 1.0 -170.0 30.0 2
assign (resid 127 and name N) (resid 127 and name CA)
(resid 127 and name C) (resid 128 and name N) 1.0 -180.0 30.0 2
!D128 (HNHA 6) Added by RTC Postive Phi
assign (resid 127 and name C) (resid 128 and name N)
(resid 128 and name CA) (resid 128 and name C) 1.0 60.0 30.0 2
!Y129 (TALOS: Phi -84.2 +/- 11.9 , TALOS: Psi 126.5 +/- 12.1 ) (HNHA 4.5)
assign (resid 128 and name C) (resid 129 and name N)
(resid 129 and name CA) (resid 129 and name C) 1.0 -60.0 30.0 2
assign (resid 129 and name N) (resid 129 and name CA)
(resid 129 and name C) (resid 130 and name N) 1.0 126.5 36.4 2
!N130 (TALOS: Phi -100.5 +/- 21.3 , TALOS: Psi 122.0 +/- 17.9 ) HNHA 8.6
assign (resid 129 and name C) (resid 130 and name N)
(resid 130 and name CA) (resid 130 and name C) 1.0 -100.5 63.9 2
assign (resid 130 and name N) (resid 130 and name CA)
(resid 130 and name C) (resid 131 and name N) 1.0 122.0 53.8 2
!K132 (TALOS: Phi -64.2 +/- 7.6 , TALOS: Psi -35.6 +/- 13.5 )
assign (resid 131 and name C) (resid 132 and name N)
(resid 132 and name CA) (resid 132 and name C) 1.0 -64.2 30.0 2
assign (resid 132 and name N) (resid 132 and name CA)
(resid 132 and name C) (resid 133 and name N) 1.0 -35.6 50.5 2
!T133 (TALOS: Phi -93.9 +/- 16.9 , TALOS: Psi -4.0 +/- 15.9 ) HNHA 8.8
!Tighten Phi from +/- 50.6 to +/- 30
assign (resid 132 and name C) (resid 133 and name N)
(resid 133 and name CA) (resid 133 and name C) 1.0 -93.9 30 2
assign (resid 133 and name N) (resid 133 and name CA)
(resid 133 and name C) (resid 134 and name N) 1.0 -4.0 47.8 2
!G134 (TALOS: Phi 82.2 +/- 12.3 , TALOS: Psi 9.8 +/- 18.4 )
assign (resid 133 and name C) (resid 134 and name N)
(resid 134 and name CA) (resid 134 and name C) 1.0 82.2 36.8 2
assign (resid 134 and name N) (resid 134 and name CA)
(resid 134 and name C) (resid 135 and name N) 1.0 9.8 55.0 2
!V135 (TALOS: Phi -113.1 +/- 31.8 , TALOS: Psi 144.8 +/- 19.3 ) HNHA 8.6
assign (resid 134 and name C) (resid 135 and name N)
(resid 135 and name CA) (resid 135 and name C) 1.0 -120.0 50.0 2
assign (resid 135 and name N) (resid 135 and name CA)
(resid 135 and name C) (resid 136 and name N) 1.0 144.8 57.8 2
!!!W136 (HNHA J= 7.6 Phi=-90 +/-90 100405)
assign (resid 135 and name C) (resid 136 and name N)
(resid 136 and name CA) (resid 136 and name C) 1.0 -90.0 30.0 2
assign (resid 136 and name N) (resid 136 and name CA)
(resid 136 and name C) (resid 137 and name N) 1.0 70 50 2
!!E137 HNHA 6.0 added according to apoSrtA (HNHA 5.4)
assign (resid 136 and name C) (resid 137 and name N)
(resid 137 and name CA) (resid 137 and name C) 1.0 -60.0 30.0 2
!!Added on 030507 according to the NNOE pattern 90 +/- 60
!!Restricted more on 031507 to 90 +/- 40
assign (resid 137 and name N) (resid 137 and name CA)
(resid 137 and name C) (resid 138 and name N) 1.0 -30 30 2
!R138 (TALOS: Phi -111.8 +/- 22.7 , TALOS: Psi 144.9 +/- 13.2 )
!Restricted to narrower range from +/- 68.1 to +/- 30.0
!restricted Phi to -60 +/- 30
assign (resid 137 and name C) (resid 138 and name N)
(resid 138 and name CA) (resid 138 and name C) 1.0 -90 40.0 2
assign (resid 138 and name N) (resid 138 and name CA)
(resid 138 and name C) (resid 139 and name N) 1.0 120 40 2
!K139 (TALOS: Phi -108.5 +/- 13.6 , TALOS: Psi 118.5 +/- 10.7 )
!restricted on 031907 to 160 +/- 30
assign (resid 138 and name C) (resid 139 and name N)
(resid 139 and name CA) (resid 139 and name C) 1.0 -160 40 2
assign (resid 139 and name N) (resid 139 and name CA)
(resid 139 and name C) (resid 140 and name N) 1.0 170 40 2
!K140 (TALOS: Phi -128.3 +/- 17.6 , TALOS: Psi 138.9 +/- 15.6 ) NO HNHA
assign (resid 139 and name C) (resid 140 and name N)
(resid 140 and name CA) (resid 140 and name C) 1.0 -110 30 2
assign (resid 140 and name N) (resid 140 and name CA)
(resid 140 and name C) (resid 141 and name N) 1.0 90 30 2
!I141 (TALOS: Phi -129.7 +/- 18.1 , TALOS: Psi 136.4 +/- 13.1 ) NO HNHA
assign (resid 140 and name C) (resid 141 and name N)
(resid 141 and name CA) (resid 141 and name C) 1.0 -150 30 2
assign (resid 141 and name N) (resid 141 and name CA)
(resid 141 and name C) (resid 142 and name N) 1.0 150 30 2
!V142 (TALOS: Phi -123.7 +/- 11.3 , TALOS: Psi 148.8 +/- 17.3 )
assign (resid 141 and name C) (resid 142 and name N)
(resid 142 and name CA) (resid 142 and name C) 1.0 -123.7 33.8 2
assign (resid 142 and name N) (resid 142 and name CA)
(resid 142 and name C) (resid 143 and name N) 1.0 148.8 52.0 2
!A143 (TALOS: Phi -148.0 +/- 13.0 , TALOS: Psi 144.0 +/- 13.0 )
assign (resid 142 and name C) (resid 143 and name N)
(resid 143 and name CA) (resid 143 and name C) 1.0 -148.0 49.0 2
assign (resid 143 and name N) (resid 143 and name CA)
(resid 143 and name C) (resid 144 and name N) 1.0 144.0 39.0 2
!!!A144 (HNHA J= 8.8 Phi=-90 +/-90 100405)
assign (resid 143 and name C) (resid 144 and name N)
(resid 144 and name CA) (resid 144 and name C) 1.0 -90.0 90.0 2
!E145 (TALOS: Phi -127.0 +/- 19.0 , TALOS: Psi 147.0 +/- 16.0 )
assign (resid 144 and name C) (resid 145 and name N)
(resid 145 and name CA) (resid 145 and name C) 1.0 -127.0 57.0 2
assign (resid 145 and name N) (resid 145 and name CA)
(resid 145 and name C) (resid 146 and name N) 1.0 147.0 48.0 2
!V146 (TALOS: Phi -87.4 +/- 12.6 , TALOS: Psi 119.6 +/- 25.3 )
assign (resid 145 and name C) (resid 146 and name N)
(resid 146 and name CA) (resid 146 and name C) 1.0 -87.4 37.8 2
assign (resid 146 and name N) (resid 146 and name CA)
(resid 146 and name C) (resid 147 and name N) 1.0 119.6 75.9 2
!!!V147 (HNHA J= 9.0 Phi=-120 +/-40 100405)
assign (resid 146 and name C) (resid 147 and name N)
(resid 147 and name CA) (resid 147 and name C) 1.0 -120.0 40.0 2
!!!K148 (HNHA J= 7.6 Phi=-90 +/-90 100405)
assign (resid 147 and name C) (resid 148 and name N)
(resid 148 and name CA) (resid 148 and name C) 1.0 -90.0 90.0 2
!!!CHI ROTAMER 031207
!T35
assign (resid 35 and name N) (resid 35 and name CA)
(resid 35 and name CB) (resid 35 and name og1) 1.0 60.0 30.0 2
!E37
!assign (resid 37 and name N) (resid 37 and name CA)
! (resid 37 and name CB) (resid 37 and name CG) 1.0 60.0 30.0 2
!!STARTED with Ala46
!E47 !RTC
assign (resid 47 and name N) (resid 47 and name CA)
(resid 47 and name CB) (resid 47 and name CG) 1.0 0.0 90.0 2
!E48 OL
!N49 OL
!E50 RTC CORRECT Check again
assign (resid 50 and name N) (resid 50 and name CA)
(resid 50 and name CB) (resid 50 and name CG) 1.0 120.0 90.0 2
!D53
assign (resid 53 and name N) (resid 53 and name CA)
(resid 53 and name CB) (resid 53 and name CG) 1.0 -60.0 30.0 2
!D54 Can't tell OL
!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 30.0 2
!N56 OL
!I57
assign (resid 57 and name N) (resid 57 and name CA)
(resid 57 and name CB) (resid 57 and name CG1) 1.0 -60.0 30.0 2
!S58
assign (resid 58 and name N) (resid 58 and name CA)
(resid 58 and name CB) (resid 58 and name og) 1.0 0.0 90.0 2
!I59
assign (resid 59 and name N) (resid 59 and name CA)
(resid 59 and name CB) (resid 59 and name CG1) 1.0 -60.0 30.0 2
!!!END RTC
!H62 (TODO: current -60 or +6i0) OK RTC
assign (resid 62 and name N) (resid 62 and name CA)
(resid 62 and name CB) (resid 62 and name CG) 1.0 0.0 90.0 2
!T63
assign (resid 63 and name N) (resid 63 and name CA)
(resid 63 and name CB) (resid 63 and name og1) 1.0 180.0 30.0 2
!F72 (Added on Feb 21, 2008 because it originally had two populations: up and down. The NOE data confirmed that it's up)
!assign (resid 72 and name N) (resid 72 and name CA)
! (resid 72 and name CB) (resid 72 and name CG) 1.0 60.0 30.0 2
!R101
!assign (resid 101 and name N) (resid 101 and name CA)
! (resid 101 and name CB) (resid 101 and name CG) 1.0 60.0 30.0 2
!D102
assign (resid 102 and name N) (resid 102 and name CA)
(resid 102 and name CB) (resid 102 and name CG) 1.0 -60.0 30.0 2
!V103
!assign (resid 103 and name n) (resid 103 and name ca)
! (resid 103 and name cb) (resid 103 and name cg1) 1.0 -60.0 30.0 2
!K104
assign (resid 104 and name N) (resid 104 and name CA)
(resid 104 and name CB) (resid 104 and name CG) 1.0 60.0 60.0 2
!B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
!T106
!assign (resid 106 and name N) (resid 106 and name CA)
! (resid 106 and name CB) (resid 106 and name og1) 1.0 180.0 30.0 2
!B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
!D107
!assign (resid 107 and name N) (resid 107 and name CA)
! (resid 107 and name CB) (resid 107 and name CG) 1.0 60.0 30.0 2
!V108 (expanded from +/- 30 to 40 because of violation on 031207)
!Then I decided to take it out because it violated again on 042307 with a consistent amount of angle
!so I guess it's fine without this
!assign (resid 108 and name n) (resid 108 and name ca)
! (resid 108 and name cb) (resid 108 and name cg1) 1.0 -60.0 50.0 2
!B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
!V110
!assign (resid 110 and name n) (resid 110 and name ca)
! (resid 110 and name cb) (resid 110 and name cg1) 1.0 180.0 30.0 2
!B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
!L111 RTC 4/30 +/-60
!assign (resid 111 and name n) (resid 111 and name ca)
! (resid 111 and name cb) (resid 111 and name cg) 1.0 0.0 90.0 2
!D112
!assign (resid 112 and name N) (resid 112 and name CA)
! (resid 112 and name CB) (resid 112 and name CG) 1.0 60.0 30.0 2
!E113
assign (resid 113 and name N) (resid 113 and name CA)
(resid 113 and name CB) (resid 113 and name CG) 1.0 60.0 30.0 2
!Q114
!assign (resid 114 and name N) (resid 114 and name CA)
! (resid 114 and name CB) (resid 114 and name CG) 1.0 -60.0 30.0 2
!T122
assign (resid 122 and name N) (resid 122 and name CA)
(resid 122 and name CB) (resid 122 and name og1) 1.0 -60.0 30.0 2
!L123 (expanded from +/- 30 to 40 because of violation on 031207)
!Then I decided to take it out because it violated again on 042307 with a consistent amount of angle
!so I guess it's fine without this
!assign (resid 123 and name n) (resid 123 and name ca)
! (resid 123 and name cb) (resid 123 and name cg) 1.0 60.0 40.0 2
!I124 (expanded from +/- 30 to 45 because of violation on 031207)
!assign (resid 124 and name n) (resid 124 and name ca)
! (resid 124 and name cb) (resid 124 and name cg1) 1.0 180.0 45.0 2
!T125
assign (resid 125 and name N) (resid 125 and name CA)
(resid 125 and name CB) (resid 125 and name og1) 1.0 180.0 30.0 2
!C126 RTC
assign (resid 126 and name N) (resid 126 and name CA)
(resid 126 and name CB) (resid 126 and name SG) 1.0 60.0 30.0 2
!D127 RTC
!assign (resid 127 and name N) (resid 127 and name CA)
! (resid 127 and name CB) (resid 127 and name CG) 1.0 60.0 30.0 2
!D128 RTC
!assign (resid 128 and name N) (resid 128 and name CA)
! (resid 128 and name CB) (resid 128 and name CG) 1.0 60.0 30.0 2
!Y129
!assign (resid 129 and name N) (resid 129 and name CA)
! (resid 129 and name CB) (resid 129 and name CG) 1.0 60.0 60.0 2
!N130 RTC
!assign (resid 130 and name N) (resid 130 and name CA)
! (resid 130 and name CB) (resid 130 and name CG) 1.0 120.0 90.0
!E131 HB OL RTC
!assign (resid 131 and name N) (resid 131 and name CA)
! (resid 131 and name CB) (resid 131 and name CG) 1.0 60.0 30.0 2
!K132 HB OL RTC
!assign (resid 132 and name N) (resid 132 and name CA)
! (resid 132 and name CB) (resid 132 and name CG) 1.0 -60.0 30.0 2
!T133
assign (resid 133 and name N) (resid 133 and name CA)
(resid 133 and name CB) (resid 133 and name og1) 1.0 60.0 30.0 2
!V135
assign (resid 135 and name n) (resid 135 and name ca)
(resid 135 and name cb) (resid 135 and name cg1) 1.0 180.0 100.0 2
!W136 (restrained to +/-60 RTC)
!assign (resid 136 and name N) (resid 136 and name CA)
! (resid 136 and name CB) (resid 136 and name CG) 1.0 0.0 90.0 2
!MAN BY RTC
assign (resid 136 and name N) (resid 136 and name CA)
(resid 136 and name CB) (resid 136 and name CG) 1.0 -60.0 30.0 2
!E137
!assign (resid 137 and name N) (resid 137 and name CA)
! (resid 137 and name CB) (resid 137 and name CG) 1.0 60.0 30.0 2
!K138
!assign (resid 138 and name N) (resid 138 and name CA)
! (resid 138 and name CB) (resid 138 and name CG) 1.0 60.0 30.0 2
!R139
!assign (resid 139 and name N) (resid 139 and name CA)
! (resid 139 and name CB) (resid 139 and name CG) 1.0 -60.0 45.0 2
!I141
assign (resid 141 and name n) (resid 141 and name ca)
(resid 141 and name cb) (resid 141 and name cg1) 1.0 60.0 30.0 2
!F142 (expanded from +/- 30 to 40 because of violation on 031207)
!assign (resid 142 and name N) (resid 142 and name CA)
! (resid 142 and name CB) (resid 142 and name CG) 1.0 60.0 40.0 2
!V143
assign (resid 143 and name n) (resid 143 and name ca)
(resid 143 and name cb) (resid 143 and name cg1) 1.0 180.0 30.0 2
!!!I7 (HNHA J= 2.7 Phi=-60 +/-30 100405)
assign (resid 6 and name C) (resid 7 and name N)
(resid 7 and name CA) (resid 7 and name C) 1.0 -60.0 30.0 2
!peptide restraint
!L702 based on NOE pattern (no NOEs from 108 HA,HG1 to 702 HN,HB1, but to HD#)
assign (resid 702 and name n) (resid 702 and name ca)
(resid 702 and name cb) (resid 702 and name cg) 1.0 0.0 30.0 2
!!!A704 Altered the phi so the methyl would face Leu39
!assign (resid 703 and name C) (resid 704 and name N)
! (resid 704 and name CA) (resid 704 and name C) 1.0 -90.0 70.0 2
!!!A704 Altered the phi so the methyl would face Leu39 TOM 052708
assign (resid 703 and name C) (resid 704 and name N)
(resid 704 and name CA) (resid 704 and name C) 1.0 60.0 30.0 2
Contact the webmaster for help, if required. Friday, May 17, 2024 10:44:19 AM GMT (wattos1)