NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
27048 |
2out   |
6780 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
!CNS table made by NOEID from sparky peak list
!On Mon Oct 24 18:19:30 2005
!Using these strengths for these volumes:
! 3.0 1.2 1.0 > 900000
! 4.0 2.2 1.5 > 300000
! 4.0 2.2 1.5 > 120000
!and including assignments only if there were 3 or less
!possible assignments found by NOEID.
!-----------------------D5-----------------------
!-----------------------K6-----------------------
!-----------------------T7-----------------------
!7 sequential
assign (( resid 7 and name HA ))
(( resid 8 and name HN ))3.0 1.2 1.0
assign (( resid 7 and name HN ))
(( resid 8 and name HN ))3.5 1.2 1.0
assign (( resid 7 and name HB ))
(( resid 8 and name HN ))3.0 0.7 1.0
!7 long range
!assign (( resid 7 and name HB ))
! (( resid 36 and name HA ))4.0 2.2 1.5 !NOEs exist!!!
!assign (( resid 7 and name HB ))
! (( resid 36 and name HB# ))4.0 2.2 1.5 !eventhough sidechains are NOT !
!assign (( resid 7 and name HG2# ))
! (( resid 36 and name HA ))4.0 2.2 1.5 !on the same side in the beta sheet!
!assign (( resid 7 and name HN ))
! (( resid 36 and name HB# ))4.5 1.7 1.5 !therefore this region is curved!
!-----------------------F8-----------------------
! sequential
assign (( resid 8 and name HD# ))
(( resid 7 and name HG2# ))3.5 1.2 0.5
assign (( resid 8 and name HA ))
(( resid 9 and name HN ))3.0 1.2 1.0
assign (( resid 8 and name HB# ))
(( resid 9 and name HN ))3.0 1.2 1.0
!assign (( resid 8 and name HN ))
! (( resid 9 and name HN ))5.5 2.7 0.5 !don't see it from 8to9 9to8 is overlap!
!long range
!LONG RANGE AROMATIC TO THE CORE
!!assign (( resid 8 and name HD# ))
!! (( resid 35 and name HA ))4.0 1.7 1.5
assign (( resid 8 and name HD# ))
(( resid 39 and name HA ))3.5 1.2 1.5
assign (( resid 8 and name HD# ))
(( resid 34 and name HB1 ) or ( resid 34 and name HB2 ))4.5 1.7 1.0
!the other way around
assign (( resid 34 and name HD1# ))
(( resid 8 and name HB# ))4.0 1.7 0.5
assign (( resid 34 and name HD1# ))
(( resid 8 and name HD# ))4.0 1.7 0.5
!
assign (( resid 8 and name HD# ))
(( resid 42 and name HB1 ) or ( resid 42 and name HB2 ))4.5 1.7 1.0
assign (( resid 8 and name HD# ))
(( resid 42 and name HD1# ) or ( resid 42 and name HD2# ))4.5 1.7 1.0
assign (( resid 8 and name HB# ))
(( resid 42 and name HD1# ) or ( resid 42 and name HD2# ))3.5 1.2 2.0
!
assign (( resid 8 and name HD# ))
(( resid 55 and name HD1# ) or ( resid 55 and name HD2# ))4.5 1.7 1.0
!the other way around
assign (( resid 55 and name HA ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))3.5 1.2 1.0
assign (( resid 55 and name HA ))
(( resid 8 and name HB# ))5.0 2.2 1.0
assign (( resid 55 and name HG2# ))
(( resid 8 and name HB# ))3.0 0.7 1.0
assign (( resid 55 and name HG2# ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))3.0 0.7 1.0
assign (( resid 55 and name HD1# ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))3.5 1.2 1.0
assign (( resid 55 and name HD1# ))
(( resid 8 and name HB# ))4.0 1.7 1.0
!
!-----------------------C9-----------------------
!9 sequential
assign (( resid 9 and name HA ))
(( resid 10 and name HN ))2.5 0.7 0.5
assign (( resid 9 and name HB# ))
(( resid 10 and name HN ))4.0 1.2 0.5
assign (( resid 9 and name HN ))
(( resid 10 and name HN ))3.5 1.2 1.0
!9 long range
!-----------------------V10-----------------------
!10 sequential
assign (( resid 10 and name HA ))
(( resid 11 and name HN ))2.5 0.7 0.5
assign (( resid 10 and name HB ))
(( resid 11 and name HN ))3.0 0.7 1.0
assign (( resid 10 and name HN ))
(( resid 11 and name HN ))5.0 2.2 0.5
assign (( resid 10 and name HA ))
(( resid 11 and name HB ))4.5 1.7 0.5
assign (( resid 10 and name HA ))
(( resid 11 and name HG1# ))4.0 1.7 0.5
assign (( resid 10 and name HG1# ))
(( resid 11 and name HB ))4.0 1.7 0.5
assign (( resid 10 and name HG1# ))
(( resid 11 and name HN ))4.5 1.7 0.5
assign (( resid 10 and name HG2# ))
(( resid 11 and name HB ))4.5 1.7 0.5
assign (( resid 10 and name HG2# ))
(( resid 11 and name HN ))4.5 1.7 0.5
!10 long range
!!assign (( resid 10 and name HN ))
!! (( resid 33 and name HA ))3.0 0.7 1.0 !spin diffusion!
!-----------------------V11-----------------------
!11 sequential
assign (( resid 11 and name HA ))
(( resid 12 and name HN ))2.5 0.7 0.5
assign (( resid 11 and name HN ))
(( resid 12 and name HN ))5.0 2.2 0.5 !possible 11 to 12/possible overlap 12 to 11!
assign (( resid 11 and name HB ))
(( resid 12 and name HN ))5.0 2.2 0.5 !don't see in n15noe/possible overlap in c13noe!
!!assign (( resid 11 and name HN ))
!! (( resid 12 and name HA ))4.5 1.7 1.5 spin diffusion
!11 long range
!-----------------------V12-----------------------
!12 sequential
assign (( resid 12 and name HA ))
(( resid 13 and name HN ))2.5 0.7 0.5
!assign (( resid 12 and name HN ))
! (( resid 13 and name HN ))4.0 1.7 0.5 !not seen!
!assign (( resid 12 and name HB ))
! (( resid 13 and name HN ))4.0 1.7 0.5 !not seen!
!12 long range
assign (( resid 12 and name HB ))
(( resid 27 and name HD# ))4.0 1.2 1.0
assign (( resid 12 and name HB ))
(( resid 27 and name HE# ))4.0 1.2 1.0
assign (( resid 12 and name HG2# ) or ( resid 12 and name HG1# ))
(( resid 27 and name HD# ))4.0 1.2 1.0
assign (( resid 12 and name HG2# ) or ( resid 12 and name HG1# ))
(( resid 27 and name HE# ))4.0 1.2 1.0
assign (( resid 12 and name HG2# ) or ( resid 12 and name HG1# ))
(( resid 32 and name HD21 ) or ( resid 32 and name HD22 ))4.0 1.2 1.5
!-----------------------Q13-----------------------
!13 sequential
assign (( resid 13 and name HA ))
(( resid 14 and name HN ))3.0 1.2 0.5
assign (( resid 13 and name HB# ))
(( resid 14 and name HN ))3.5 1.2 0.5
!13 medium range
assign (( resid 13 and name HN ))
(( resid 10 and name HG1# ))4.5 2.2 1.5
!13 long range
!assign (( resid 13 and name HN ))
! (( resid 30 and name HA1 ))3.0 1.2 1.0 !spin diffusion!
!-----------------------N14-----------------------
!14 sequential
assign (( resid 14 and name HA ))
(( resid 15 and name HN ))3.0 1.2 1.0
assign (( resid 14 and name HB# ))
(( resid 15 and name HN ))4.5 1.7 0.5
!14 medium range
assign (( resid 14 and name HB1 ))
(( resid 16 and name HG2# ))4.5 1.7 1.0
!14 long range
!-----------------------R15-----------------------
!15 sequential
assign (( resid 15 and name HN ))
(( resid 16 and name HN ))3.5 1.2 0.5
assign (( resid 15 and name HA ))
(( resid 16 and name HB ))5.0 2.2 0.5
!medium range
assign (( resid 15 and name HA ))
(( resid 17 and name HN ))5.0 2.2 1.0 ! very weak if there is any!!
!long range
assign (( resid 15 and name HN ))
(( resid 29 and name HD1# ))5.0 2.2 1.0
assign (( resid 15 and name HN ))
(( resid 51 and name HB1 ))5.0 2.2 1.0
assign (( resid 51 and name HA ))
(( resid 15 and name HN ))4.5 1.7 1.5 !weak!
!-----------------------I16-----------------------
!16 sequential
assign (( resid 16 and name HB ))
(( resid 17 and name HN ))3.5 1.2 0.5
assign (( resid 16 and name HN ))
(( resid 17 and name HN ))3.5 1.2 0.5
assign (( resid 16 and name HD1# ))
(( resid 17 and name HD# ))5.0 2.2 1.0
assign (( resid 16 and name HG2# ))
(( resid 17 and name HB1 ) or ( resid 17 and name HB2 ))3.5 1.2 0.5
assign (( resid 16 and name HG2# ))
(( resid 17 and name HN)3.0 1.2 0.5
assign (( resid 16 and name HB ))
(( resid 17 and name HN ))3.0 1.2 0.5
!16 long range
assign (( resid 16 and name HB ))
(( resid 20 and name HD# ))4.0 2.2 0.5
assign (( resid 16 and name HB ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))3.0 2.2 1.0
assign (( resid 16 and name HD1# ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))5.0 2.2 1.0
assign (( resid 16 and name HD1# ))
(( resid 20 and name HD# ))3.0 1.2 0.5
assign (( resid 16 and name HG2# ))
(( resid 20 and name HD# ))3.7 1.2 1.0
assign (( resid 16 and name HG2# ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))4.0 2.2 1.0
assign (( resid 16 and name HD1# ))
(( resid 29 and name HA ))5.0 2.2 1.0
assign (( resid 16 and name HD1# ))
(( resid 50 and name HA ))5.0 2.2 1.0
assign (( resid 16 and name HD1# ))
(( resid 50 and name HB1 ) or ( resid 50 and name HB1 ))4.5 1.7 1.0
!-----------------------K17-----------------------
!17 sequential
assign (( resid 17 and name HA ))
(( resid 18 and name HN ))4.5 1.7 0.5
assign (( resid 17 and name HA ))
(( resid 18 and name HB1 ) or ( resid 18 and name HB2 ))4.5 1.7 0.5
!17 long range
assign (( resid 17 and name HB1 ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))4.5 1.7 0.5
assign (( resid 17 and name HB2 ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))4.5 1.7 0.5
assign (( resid 17 and name HG1 ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))4.5 1.7 0.5
assign (( resid 17 and name HG2 ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))4.5 1.7 0.5
assign (( resid 17 and name HG1 ) or ( resid 17 and name HG2 ))
(( resid 20 and name HA ))4.5 1.7 1.5
assign (( resid 17 and name HG1 ) or ( resid 17 and name HG2 ))
(( resid 20 and name HD# ))4.5 1.7 0.5
assign (( resid 17 and name HD# )
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))4.5 1.7 0.5
assign (( resid 17 and name HN ))
(( resid 29 and name HD1# ) or ( resid 29 and name HD2# ))3.5 1.2 0.5
assign (( resid 17 and name HG1 ) or ( resid 17 and name HG2 ))
(( resid 29 and name HD1# ) or ( resid 29 and name HD2# ))3.5 1.2 0.5
!-----------------------E18-----------------------
!18 sequential
assign (( resid 18 and name HA ))
(( resid 19 and name HN ))3.5 1.2 0.5
assign (( resid 18 and name HB1 ) or ( resid 18 and name HB2 ))
(( resid 19 and name HN ))4.5 1.7 0.5
assign (( resid 18 and name HG# ))
(( resid 19 and name HN ))4.5 1.7 0.5
!18 medium range
assign (( resid 18 and name HA ))
(( resid 20 and name HN ))4.5 1.7 0.5
!18 long range
assign (( resid 18 and name HA ))
(( resid 28 and name HA ))3.0 1.2 0.5
assign (( resid 18 and name HA ))
(( resid 28 and name HB# ))3.5 1.7 0.5
assign (( resid 18 and name HB1 ) or ( resid 18 and name HB2 ))
(( resid 28 and name HA ))4.5 1.7 0.5
assign (( resid 18 and name HB1 ) or ( resid 18 and name HB2 ))
(( resid 28 and name HN ))4.5 1.7 1.5
assign (( resid 18 and name HA ))
(( resid 29 and name HN ))3.5 1.7 0.5
assign (( resid 18 and name HN ))
(( resid 29 and name HD2# ))4.0 1.7 0.5
!-----------------------G19-----------------------
!19 sequential
assign (( resid 19 and name HN ))
(( resid 20 and name HN ))3.0 1.2 0.5
assign (( resid 19 and name HA ))
(( resid 20 and name HN ))3.5 1.7 0.5
assign (( resid 19 and name HA ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB1 ))4.5 1.7 0.5
!19 long range
assign (( resid 19 and name HN ))
(( resid 28 and name HA ))4.5 1.7 0.5
!!assign (( resid 19 and name HN ))
!! (( resid 48 and name HA ))5.5 2.7 0.5
!!-----------------------Y20-----------------------
!20 sequential
assign (( resid 20 and name HA ))
(( resid 21 and name HN ))3.0 1.2 0.5
assign (( resid 20 and name HA ))
(( resid 21 and name HG1 ) or ( resid 21 and name HG2 ))3.0 1.2 0.8
assign (( resid 20 and name HA ))
(( resid 21 and name HB1 ) or ( resid 21 and name HB2 ))3.5 1.7 0.5
assign (( resid 20 and name HN ))
(( resid 21 and name HN ))3.0 1.2 1.0
assign (( resid 20 and name HN ))
(( resid 21 and name HD# ))3.0 1.2 1.5
assign (( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))
(( resid 21 and name HN ))5.0 2.2 0.5
!20 long range
assign (( resid 20 and name HE# ))
(( resid 51 and name HD1# ))3.0 1.2 0.5
assign (( resid 51 and name HD1# ))
(( resid 20 and name HD# ))3.0 1.2 1.0
assign (( resid 51 and name HD1# ))
(( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))3.0 1.2 1.0
assign (( resid 51 and name HD1# ))
(( resid 20 and name HN ))4.0 1.7 1.5
!!assign (( resid 20 and name HA ))
!! (( resid 51 and name HB1 ) or ( resid 51 and name HB2 ))5.0 2.2 0.5
assign (( resid 20 and name HB1 ) or ( resid 20 and name HB2 ))
(( resid 51 and name HG ))3.5 1.7 1.5
!-----------------------R21-----------------------
!sequential
assign (( resid 21 and name HA ))
(( resid 22 and name HN ))3.0 1.2 0.5
assign (( resid 21 and name HB1 ) or ( resid 21 and name HB2 ))
(( resid 22 and name HN ))3.5 1.7 0.5
assign (( resid 21 and name HG1 ) or ( resid 21 and name HG2 ))
(( resid 22 and name HN ))4.0 2.2 0.5
assign (( resid 21 and name HG1 ) or ( resid 21 and name HG2 ))
(( resid 22 and name HA ))4.5 2.2 1.0
!21 long range
assign (( resid 21 and name HA ))
(( resid 26 and name HA ))4.5 2.2 1.0
assign (( resid 21 and name HA ))
(( resid 26 and name HB1 ) or ( resid 26 and name HB2 ))4.5 1.7 0.5
assign (( resid 21 and name HA ))
(( resid 26 and name HN ))4.5 1.7 0.5
assign (( resid 21 and name HA ))
(( resid 27 and name HN ))5.0 2.2 0.5
assign (( resid 21 and name HB1 ) or ( resid 21 and name HB2 ))
(( resid 26 and name HA ))5.5 1.0 0.5
!assign (( resid 21 and name HB1 ) or ( resid 21 and name HB2 ))
! (( resid 26 and name HN ))5.0 2.2 0.5
assign (( resid 21 and name HG1 ) or ( resid 21 and name HG2 ))
(( resid 26 and name HA ))5.5 1.0 1.0
assign (( resid 21 and name HG1 ) or ( resid 21 and name HG2 ))
(( resid 26 and name HB1 ) or ( resid 26 and name HB1 ))5.5 1.0 0.5
!-----------------------R22-----------------------
!22 sequential
assign (( resid 22 and name HA ))
(( resid 23 and name HA ))4.5 1.7 0.5
assign (( resid 22 and name HA ))
(( resid 23 and name HN ))4.0 1.2 0.5
!22 medium
assign (( resid 22 and name HA ))
(( resid 27 and name HD# ))4.5 1.7 0.5
assign (( resid 22 and name HB1 ) or ( resid 22 and name HB2 ))
(( resid 27 and name HD# ))4.5 1.7 0.5
assign (( resid 22 and name HA ))
(( resid 25 and name HD# ))5.0 2.2 0.5
assign (( resid 22 and name HA ))
(( resid 25 and name HN ))5.0 2.2 0.5
!-----------------------A23-----------------------
!23 sequential
assign (( resid 23 and name HA ))
(( resid 24 and name HN ))4.0 1.7 0.5
assign (( resid 23 and name HN ))
(( resid 24 and name HN ))3.5 1.7 0.5
!23 medium
assign (( resid 23 and name HA ))
(( resid 25 and name HD# ))4.5 1.7 0.5
assign (( resid 23 and name HB# ))
(( resid 25 and name HD# ))3.0 1.2 0.5
assign (( resid 23 and name HB# ))
(( resid 25 and name HE# ))3.0 1.2 0.5
assign (( resid 23 and name HB# ))
(( resid 25 and name HB1 ) or ( resid 25 and name HB2 ))4.0 1.7 0.5
!-----------------------G24-----------------------
!24 sequential
assign (( resid 24 and name HN ))
(( resid 25 and name HN ))3.5 1.7 0.5
assign (( resid 24 and name HA1 ) or ( resid 24 and name HA2 ))
(( resid 25 and name HN ))3.5 1.7 0.5
!24 medium range
assign (( resid 24 and name HN ))
(( resid 27 and name HA ))5.2 1.7 1.5
assign (( resid 24 and name HN ))
(( resid 27 and name HB1 ) or ( resid 27 and name HB2 ))4.0 1.7 1.5
!-----------------------F25-----------------------
!25 sequential
assign (( resid 25 and name HN ))
(( resid 26 and name HN ))3.5 1.2 1.0
assign (( resid 25 and name HA ))
(( resid 26 and name HN ))3.0 1.2 0.5
assign (( resid 25 and name HB1 ) or ( resid 25 and name HB2 ))
(( resid 26 and name HN ))3.5 1.7 0.5
!-----------------------S26-----------------------
assign (( resid 26 and name HA ))
(( resid 27 and name HN ))3.5 1.7 0.5
assign (( resid 26 and name HB1 ) or ( resid 26 and name HB2 ))
(( resid 27 and name HN ))3.5 1.7 0.5
!-----------------------F27-----------------------
!27 sequential
assign (( resid 27 and name HA ))
(( resid 28 and name HN ))3.5 1.7 0.5
assign (( resid 27 and name HB1 ) or ( resid 27 and name HB2 ))
(( resid 28 and name HN ))3.5 1.7 0.5
!27 medium range
assign (( resid 27 and name HD# ))
(( resid 32 and name HB1 ) or ( resid 32 and name HB2 ))3.5 1.7 1.0
assign (( resid 27 and name HE# ))
(( resid 32 and name HB1 ) or ( resid 32 and name HB2 ))3.5 1.7 1.0
assign (( resid 27 and name HD# ))
(( resid 32 and name HD21 ) or ( resid 32 and name HD22 ))3.5 1.7 1.0
assign (( resid 27 and name HE# ))
(( resid 32 and name HD21 ) or ( resid 32 and name HD22 ))3.5 1.7 1.0
!27 long range
assign (( resid 27 and name HD# ))
(( resid 51 and name HD1# ) or ( resid 51 and name HD2# ))4.5 1.7 1.0
!-----------------------H28-----------------------
assign (( resid 28 and name HN ))
(( resid 29 and name HN ))4.0 1.7 0.5
assign (( resid 28 and name HA ))
(( resid 29 and name HN ))3.0 1.2 0.5
assign (( resid 28 and name HB# ))
(( resid 29 and name HN ))3.5 1.7 0.5
assign (( resid 28 and name HA ))
(( resid 29 and name HB# ))4.0 1.7 0.5
assign (( resid 28 and name HB# ))
(( resid 29 and name HB# ))4.0 1.7 0.5
!more NOEs for H28 Dec0506!
assign (( resid 28 and name HB# ))
(( resid 18 and name HG# ))4.5 1.7 1.5
assign (( resid 28 and name HB# ))
(( resid 27 and name HB# ))5.5 1.7 1.0
assign (( resid 28 and name HB# ))
(( resid 27 and name HA ))4.0 1.7 1.0
!-----------------------L29-----------------------
!29 sequential
assign (( resid 29 and name HA ))
(( resid 30 and name HN ))3.0 2.2 1.0
assign (( resid 29 and name HB# ))
(( resid 30 and name HN ))3.5 1.2 0.5
assign (( resid 29 and name HN ))
(( resid 30 and name HN ))3.5 1.2 1.0
!29 long range
! the other way around
assign (( resid 14 and name HD22 ))
(( resid 29 and name HD2# ))4.5 0.7 0.5
assign (( resid 14 and name HB1 ))
(( resid 29 and name HA ))4.5 0.7 0.5
!
assign (( resid 29 and name HN ))
(( resid 18 and name HA ))3.0 1.2 1.0
assign (( resid 29 and name HN ))
(( resid 28 and name HB# )) 3.5 1.2 1.0
!assign (( resid 29 and name HN ))
! (( resid 20 and name HB1 ) or ( resid 24 and name HA2 ) or ( resid 14 and name HB1 )) 3.5 1.2 1.0
!assign (( resid 29 and name HN ))
! (( resid 43 and name HA ) or ( resid 45 and name HA )) 3.0 1.2 1.0
!assign (( resid 29 and name HA ))
! (( resid 42 and name HD1# ))3.0 1.2 1.0
!-----------------------G30-----------------------
!30 sequential
assign (( resid 30 and name HN ))
(( resid 29 and name HG ))4.0 1.7 1.0
assign (( resid 30 and name HN ))
(( resid 29 and name HD2# ))4.0 1.7 1.0
assign (( resid 30 and name HA1 ))
(( resid 31 and name HN ))2.5 0.7 0.5
assign (( resid 30 and name HA2 ))
(( resid 31 and name HN ))2.5 0.7 0.5
assign (( resid 30 and name HN ))
(( resid 31 and name HN ))4.0 1.7 0.5
!30 long range
assign (( resid 30 and name HN ))
(( resid 14 and name HN ))3.0 0.7 1.0 !reciprocal!
assign (( resid 30 and name HN ))
(( resid 15 and name HA ))3.5 1.2 1.5
assign (( resid 30 and name HN ))
(( resid 28 and name HB# ))3.5 1.2 1.0
!!assign (( resid 30 and name HN ))
!! (( resid L101 and name HD1# ) or ( resid 89 and name HD1# ))4.0 1.7 1.0
!-----------------------D31-----------------------
!31 sequential
assign (( resid 31 and name HA ))
(( resid 32 and name HN ))2.5 0.5 0.5 !cannot see HA but possible overlap in n15noe!
assign (( resid 31 and name HB1 ))
(( resid 32 and name HN ))3.0 1.2 1.0 !possible overlap!
assign (( resid 31 and name HB2 ))
(( resid 32 and name HN ))3.0 1.2 1.0 !possible overlap!
assign (( resid 31 and name HN ))
(( resid 32 and name HN ))4.0 1.7 0.5 !possible overlap!
!31 long range
assign (( resid 31 and name HA ))
(( resid 13 and name HA ))3.0 1.2 1.0 !water exchanged --check with c13/noe in d2o!
assign (( resid 31 and name HA ))
(( resid 14 and name HN ))3.5 1.2 1.0 !possible in n15noe but 31HA water exchanged --check with c13/noe in d2o!
assign (( resid 31 and name HN ))
(( resid 13 and name HG# ))4.0 1.7 0.5 !reciprocal!
assign (( resid 31 and name HN ))
(( resid 28 and name HB# ))4.5 1.7 1.5
assign (( resid 12 and name HB ))
(( resid 31 and name HA ))4.0 1.7 1.0
!-----------------------N32-----------------------
!32 sequential
assign (( resid 32 and name HA ))
(( resid 33 and name HN ))2.5 0.7 0.5
assign (( resid 32 and name HB1 ))
(( resid 33 and name HBN ))3.5 1.7 0.5
assign (( resid 32 and name HB2 ))
(( resid 33 and name HBN ))3.5 1.7 0.5
assign (( resid 32 and name HN ))
(( resid 33 and name HN ))3.5 1.2 1.0
!32 long range
!!assign (( resid 32 and name HN ))
!! (( resid 12 and name HA ))3.5 1.2 0.5 !spin diffusion!
assign (( resid 32 and name HN ))
(( resid 12 and name HN ))3.0 0.7 1.0 !reciprocal!
assign (( resid 32 and name HN ))
(( resid 13 and name HA ))4.0 1.7 0.5 !overlap in n15noe!
assign (( resid 32 and name HN ))
(( resid 12 and name HG1# ))3.5 1.2 1.0
!the other way around
assign (( resid 12 and name HB ))
(( resid 32 and name HB2 ))4.5 1.7 1.5
!
!-----------------------S33-----------------------
!33 sequential
assign (( resid 33 and name HA ))
(( resid 34 and name HN ))2.5 0.7 0.5
assign (( resid 33 and name HB# ))
(( resid 34 and name HN ))3.0 0.7 1.0
assign (( resid 33 and name HN ))
(( resid 34 and name HN ))4.0 1.7 0.5
assign (( resid 33 and name HB# ))
(( resid 34 and name HD1# ))3.5 1.2 1.5
!33 long range
assign (( resid 33 and name HA ))
(( resid 11 and name HA ))2.5 0.7 0.5 !reciprocal!
assign (( resid 33 and name HA ))
(( resid 11 and name HG1# ))3.0 1.2 1.0 !reciprocal!
assign (( resid 33 and name HA ))
(( resid 12 and name HN ))4.0 1.2 1.0 !reciprocal!
!-----------------------L34-----------------------
!34 sequential
assign (( resid 34 and name HA ))
(( resid 35 and name HN ))2.5 0.7 0.5
assign (( resid 34 and name HB1 ))
(( resid 35 and name HN ))3.5 1.2 1.0
assign (( resid 34 and name HB2 ))
(( resid 35 and name HN ))3.5 1.2 1.0
!34 long range
assign (( resid 34 and name HN ))
(( resid 10 and name HN ))3.5 1.2 0.5
assign (( resid 34 and name HB2 ))
(( resid 10 and name HN ))4.0 1.7 0.5
!!assign (( resid 34 and name HN ))
!! (( resid 12 and name HA ))3.5 1.2 0.5 !spin diffusion!
assign (( resid 34 and name HN ))
(( resid 11 and name HA ))3.5 1.2 1.0 !overlap!
assign (( resid 34 and name HN ))
(( resid 11 and name HG1# ))4.0 1.7 0.5
assign (( resid 34 and name HN ))
(( resid 11 and name HG2# ))4.0 1.2 1.0
!the other way around
assign (( resid 11 and name HB ))
(( resid 34 and name HN ))4.0 1.7 1.0
!
assign (( resid 34 and name HD1# ))
(( resid 41 and name HB2 ))4.0 1.7 0.5
!-----------------------A35-----------------------
!35 sequential
assign (( resid 35 and name HA ))
(( resid 36 and name HN ))2.5 0.7 0.5
assign (( resid 35 and name HN ))
(( resid 36 and name HN ))3.3 0.7 1.0
assign (( resid 35 and name HB ))
(( resid 36 and name HN ))3.0 0.7 1.0
assign (( resid 35 and name HA ))
(( resid 34 and name HD2# ))4.0 1.2 1.0
!35 long range
assign (( resid 35 and name HA ))
(( resid 9 and name HA ))3.5 1.7 1.5
assign (( resid 35 and name HA ))
(( resid 9 and name HB# ))3.5 1.0 1.0
assign (( resid 35 and name HB# ))
(( resid 9 and name HA ))3.5 1.0 1.0
assign (( resid 35 and name HB# ))
(( resid 9 and name HB# ))4.0 1.0 0.5
!-----------------------A36-----------------------
!36 sequential
assign (( resid 36 and name HA ))
(( resid 37 and name HN ))2.5 0.7 0.5
assign (( resid 36 and name HN ))
(( resid 37 and name HN ))3.5 1.2 1.0
assign (( resid 36 and name HB ))
(( resid 37 and name HN ))3.0 0.7 1.0
!36 long range
assign (( resid 36 and name HN ))
(( resid 8 and name HN ))4.5 1.7 1.0
assign (( resid 36 and name HN ))
(( resid 9 and name HA ))4.5 1.7 1.0
!-----------------------V37-----------------------
!37 sequential
assign (( resid 37 and name HA ))
(( resid 38 and name HN ))2.5 0.7 0.5 !overlap!
assign (( resid 37 and name HN ))
(( resid 38 and name HN ))3.5 1.2 1.0 !overlap!
assign (( resid 37 and name HB ))
(( resid 38 and name HN ))3.0 0.7 1.0 !overlap!
!assign (( resid 37 and name HN ))
! (( resid 38 and name HB1 ) or ( resid 35 and name HA ))4.0 1.7 0.5 !it is a turn!
!assign (( resid 37 and name HN ))
! (( resid 38 and name HB2 ) or ( resid 39 and name HA ))4.0 1.7 0.5 !it is a turn!
assign (( resid 37 and name HB ))
(( resid 38 and name HA ))4.0 1.2 1.0 !it is a turn!
!37 long range
assign (( resid 37 and name HA ))
(( resid 7 and name HA ))3.0 0.7 1.0
assign (( resid 37 and name HG2# )) !if you put the 7-36 restraints check this again!
(( resid 7 and name HB ))5.0 2.2 1.0 !they are on the same side of the sheet!
!-----------------------S38-----------------------
!38 sequential
assign (( resid 38 and name HA ))
(( resid 39 and name HN ))3.5 1.2 0.5
assign (( resid 38 and name HN ))
(( resid 39 and name HN ))4.0 1.7 0.5
assign (( resid 38 and name HB ))
(( resid 39 and name HN ))3.0 0.7 1.0
!38 medium range
!assign (( resid 38 and name HA ))
! (( resid 41 and name HB2 ))4.5 1.7 1.0
!38 long range
assign (( resid 38 and name HN ))
(( resid 7 and name HA ))4.5 1.7 1.0
!-----------------------E39-----------------------
!39 sequential
assign (( resid 39 and name HN ))
(( resid 38 and name HA ))3.0 1.2 1.0
assign (( resid 39 and name HN ))
(( resid 38 and name HN ))4.0 1.7 1.0
!!assign (( resid 39 and name HG# )) !39HG assignments changed!
!! (( resid 40 and name HN ))3.0 1.2 1.0
assign (( resid 39 and name HA ))
(( resid 42 and name HB1 ))3.0 1.2 1.0
assign (( resid 39 and name HA ))
(( resid 42 and name HB2 ))3.0 1.2 1.0
assign (( resid 39 and name HA ))
(( resid 42 and name HD2# ) or ( resid 42 and name HD1# ))4.5 1.7 1.0
assign (( resid 39 and name HA ))
(( resid 42 and name HD2# ) or ( resid 42 and name HD1# ))4.5 1.7 1.0
!39 long range
assign (( resid 39 and name HA ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))3.5 1.2 0.5
assign (( resid 39 and name HB# ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))3.5 1.2 1.0
assign (( resid 39 and name HG1# ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))3.5 1.2 0.5
assign (( resid 39 and name HG2# ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))3.5 1.2 0.5
!-----------------------S40-----------------------
assign (( resid 40 and name HA ))
(( resid 43 and name HB ))3.5 1.2 0.5
assign (( resid 40 and name HA ))
(( resid 43 and name HN ))3.5 1.2 0.5
!-----------------------Q41-----------------------
!41 sequential
assign (( resid 41 and name HN ))
(( resid 40 and name HB# ))3.5 1.2 0.5
assign (( resid 41 and name HN ))
(( resid 39 and name HG# ))4.5 0.7 0.5
assign (( resid 41 and name HN ))
(( resid 42 and name HN ))3.5 1.2 0.5
assign (( resid 41 and name HE22 ))
(( resid 42 and name HA ))3.5 1.2 0.5
assign (( resid 41 and name HA ))
(( resid 44 and name HB ))3.5 1.2 0.5 !not sure overlap!
!41 long range
assign (( resid 41 and name HA ))
(( resid 34 and name HB1 ))4.5 1.7 1.0
assign (( resid 41 and name HA ))
(( resid 34 and name HB2 ))4.5 1.7 1.0
assign (( resid 41 and name HB2 ))
(( resid 34 and name HB1 ))3.0 1.2 1.0
assign (( resid 41 and name HB2 ))
(( resid 34 and name HB2 ))4.0 1.7 0.5
assign (( resid 41 and name HB2 ))
(( resid 34 and name HD1# ))4.0 1.7 0.5
assign (( resid 41 and name HG# ))
(( resid 34 and name HB1 ))3.5 1.2 0.5
!-----------------------L42-----------------------
!42 sequential
assign (( resid 42 and name HG ))
(( resid 43 and name HA ))3.5 1.2 0.5
assign (( resid 42 and name HN ))
(( resid 43 and name HN ))3.5 1.2 0.5
!!assign (( resid 42 and name HN ))
!! (( resid 40 and name HB# ) or ( resid 42 and name HA ))4.5 0.2 0.5
assign (( resid 42 and name HN ))
(( resid 41 and name HB1 ))4.5 1.7 1.0
assign (( resid 42 and name HA ))
(( resid 41 and name HB1 ))4.5 1.7 1.0
assign (( resid 42 and name HN ))
(( resid 37 and name HG2# ))4.0 1.7 1.6
assign (( resid 42 and name HN ))
(( resid 37 and name HG1# ))4.0 1.7 1.5
assign (( resid 42 and name HA ))
(( resid 45 and name HB# ))4.0 1.7 0.5
assign (( resid 42 and name HA ))
(( resid 45 and name HD2# ) or ( resid 45 and name HD1# ))4.0 1.7 0.5
assign (( resid 42 and name HA ))
(( resid 8 and name HD# ) or ( resid 8 and name HE# ))5.0 0.2 1.0
!-----------------------A43-----------------------
!43 sequential
assign (( resid 43 and name HA ))
(( resid 42 and name HD2# ) or ( resid 42 and name HD1# ))3.5 1.2 0.5
assign (( resid 43 and name HN ))
(( resid 42 and name HA ))3.5 1.2 0.5
assign (( resid 43 and name HN ))
(( resid 42 and name HB1 ))3.5 1.2 0.5
assign (( resid 43 and name HN ))
(( resid 42 and name HN ))3.0 0.7 0.5
assign (( resid 43 and name HN ))
(( resid 42 and name HG ))3.5 1.2 0.5
assign (( resid 43 and name HA ))
(( resid 44 and name HN ))3.0 0.7 0.5
assign (( resid 43 and name HB# ))
(( resid 44 and name HN ))3.5 1.2 0.5
!43 medium range
assign (( resid 43 and name HN ))
(( resid 39 and name HA ))4.5 0.7 0.5
assign (( resid 43 and name HN ))
(( resid 46 and name HB# ))4.0 1.7 0.5
assign (( resid 43 and name HA ))
(( resid 47 and name HN ))4.0 1.2 1.0
!43 long range
assign (( resid 43 and name HB# ))
(( resid 53 and name HG1# ))4.5 1.7 1.0
assign (( resid 43 and name HB# ))
(( resid 53 and name HG2# ))4.5 1.7 1.0
!-----------------------Q44-----------------------
!44 sequential
assign (( resid 44 and name HN ))
(( resid 43 and name HN ))3.0 0.7 0.5 !reciprocal!
assign (( resid 44 and name HN ))
(( resid 45 and name HN ))3.0 0.7 0.5
!44 medium range
assign (( resid 44 and name HN ))
(( resid 41 and name HA ))3.5 1.2 0.5
assign (( resid 44 and name HN ))
(( resid 41 and name HB1 ))4.5 1.7 1.0
assign (( resid 44 and name HA ))
(( resid 47 and name HB ))3.5 1.2 0.5 !not sure overlap!
!-----------------------L45-----------------------
!45 sequential
assign (( resid 45 and name HN ))
(( resid 44 and name HN ))3.0 1.2 0.5
!45 medium range
assign (( resid 45 and name HN ))
(( resid 41 and name HA ))4.0 1.7 0.5
assign (( resid 45 and name HN ))
(( resid 42 and name HA ))3.5 1.2 0.5
assign (( resid 45 and name HA ))
(( resid 48 and name HN ))3.5 1.2 1.0
!45 long range
assign (( resid 45 and name HD1# ))
(( resid 34 and name HD1# ))4.0 1.2 1.0
assign (( resid 45 and name HA ))
(( resid 53 and name HB ))4.0 2.2 0.5
assign (( resid 45 and name HA ))
(( resid 53 and name HG1# ))4.0 2.2 0.5 ! reciprocal!
assign (( resid 45 and name HA ))
(( resid 53 and name HG2# ))4.0 2.2 0.5
assign (( resid 45 and name HB2 ))
(( resid 53 and name HB ))3.0 1.2 1.0
assign (( resid 45 and name HB2 ))
(( resid 53 and name HG1# ))3.0 1.2 1.0
assign (( resid 45 and name HB2 ))
(( resid 53 and name HG2# ))2.5 0.7 0.5
assign (( resid 45 and name HB1 ))
(( resid 53 and name HG1# ))3.5 1.2 1.0 ! reciprocal!
assign (( resid 45 and name HB1 ))
(( resid 53 and name HG2# ))3.5 1.2 1.0 ! reciprocal!
!-----------------------K46-----------------------
!46 sequential
assign (( resid 46 and name HN ))
(( resid 47 and name HN ))3.0 1.2 0.5
assign (( resid 46 and name HA ))
(( resid 47 and name HN ))3.0 1.2 0.5
!46 medium range
assign (( resid 46 and name HN ))
(( resid 42 and name HA ))3.5 1.2 0.5
assign (( resid 46 and name HE# ))
(( resid 42 and name HD2# ))4.5 1.7 1.0
assign (( resid 46 and name HN ))
(( resid 45 and name HN ))3.0 1.2 0.5 !reciprocal!
assign (( resid 46 and name HN ))
(( resid 45 and name HA ))3.0 1.2 0.5 !reciprocal!
assign (( resid 46 and name HN ))
(( resid 43 and name HA ))3.5 1.2 0.5 !reciprocal!
assign (( resid 46 and name HN ))
(( resid 45 and name HD2# ))4.0 1.7 0.5
!-----------------------A47-----------------------
!47 sequential
assign (( resid 47 and name HN ))
(( resid 46 and name HN ))3.0 1.2 0.5
assign (( resid 47 and name HB# ))
(( resid 48 and name HN ))3.0 1.2 0.5
assign (( resid 47 and name HB# ))
(( resid 48 and name HB1 ) or ( resid 48 and name HB1 ))4.5 1.7 0.5
!-----------------------D48-----------------------
assign (( resid 48 and name HA ))
(( resid 49 and name HA ))4.0 1.7 0.5
assign (( resid 48 and name HA ))
(( resid 49 and name HD1 ) or ( resid 49 and name HD2 ))2.5 0.7 0.3 !nov2206!
assign (( resid 48 and name HA ))
(( resid 49 and name HB1 ) or ( resid 49 and name HB2 ))4.0 1.7 0.5 !nov2206!
assign (( resid 48 and name HB1 ) or ( resid 48 and name HB2 ))
(( resid 49 and name HD1 ) or ( resid 49 and name HD2 ))4.0 1.7 1.0 !nov2206!
!-----------------------P49-----------------------
assign (( resid 49 and name HD1# ) or ( resid 49 and name HD2# ))
(( resid 50 and name HN ))4.0 1.7 0.5 !19thOct06!
!-----------------------R50-----------------------
assign (( resid 50 and name HA ))
(( resid 51 and name HN ))4.0 1.7 0.5
assign (( resid 50 and name HN ))
(( resid 51 and name HN ))3.0 1.2 0.5
assign (( resid 50 and name HB ))
(( resid 51 and name HN ))4.5 0.2 0.5
!-----------------------L51-----------------------
!51 sequential
assign (( resid 51 and name HA ))
(( resid 52 and name HN ))2.5 0.7 0.5
assign (( resid 51 and name HB1 ))
(( resid 52 and name HN ))3.5 1.2 0.5
assign (( resid 51 and name HB2 ))
(( resid 52 and name HN ))3.5 1.2 0.5
!51 long range
!!assign (( resid 51 and name HA ))
!! (( resid 14 and name HA ))2.5 0.2 1.0 !cannot see it 14HA water exchanged!
assign (( resid 51 and name HD1# ))
(( resid 14 and name HA ))3.5 1.2 1.5
assign (( resid 51 and name HD1# ))
(( resid 14 and name HB2 ))4.5 1.7 0.5
assign (( resid 14 and name HB1 ))
(( resid 51 and name HD1# ))4.5 1.7 1.0
!-----------------------V52-----------------------
!52 sequential
assign (( resid 52 and name HA ))
(( resid 53 and name HN ))2.5 0.7 0.5
assign (( resid 52 and name HN ))
(( resid 53 and name HN ))4.5 0.7 0.5
assign (( resid 52 and name HB ))
(( resid 53 and name HN ))3.5 1.2 0.5
!52 long range
assign (( resid 52 and name HN ))
(( resid 13 and name HN ))3.5 1.7 1.5 !reciprocal!
assign (( resid 52 and name HB ))
(( resid 13 and name HN ))4.5 0.7 0.5
assign (( resid 52 and name HN ))
(( resid 12 and name HG1# ))4.5 0.7 0.5
assign (( resid 52 and name HN ))
(( resid 16 and name HD1# ))4.5 1.7 1.0
assign (( resid 52 and name HG1# ))
(( resid 12 and name HA ))4.5 0.7 0.5
!-----------------------V53-----------------------
!53 sequential
assign (( resid 53 and name HA ))
(( resid 54 and name HN ))2.5 0.5 0.5
assign (( resid 53 and name HB ))
(( resid 54 and name HN ))3.0 1.2 1.0
assign (( resid 53 and name HN ))
(( resid 54 and name HN ))4.5 0.2 0.5
assign (( resid 53 and name HN ))
(( resid 52 and name HG1# ))4.5 1.2 0.5
assign (( resid 53 and name HN ))
(( resid 52 and name HG2# ))4.5 1.2 0.5
!53 long range
assign (( resid 53 and name HA ))
(( resid 12 and name HA ))2.5 0.7 0.5 !reciprocal!
assign (( resid 53 and name HA ))
(( resid 11 and name HN ))5.0 2.2 1.0 !53HA to 11HN missing / 11HN to 53HA overlap!
assign (( resid 53 and name HB ))
(( resid 12 and name HA ))4.5 1.7 1.0
assign (( resid 12 and name HA ))
(( resid 53 and name HG1# ) or ( resid 53 and name HG2# ))5.0 2.2 1.0 !severe overlap!
assign (( resid 53 and name HA ))
(( resid 12 and name HB ))5.0 2.2 1.0 !12HB to 53HA overlap / 53HA to 12HB close to noise!
assign (( resid 53 and name HB ))
(( resid 12 and name HB ))5.0 2.2 0.5 !weak!
assign (( resid 53 and name HG2# ))
(( resid 12 and name HB ))5.0 2.2 0.5 !weak!
!noes to helix
assign (( resid 53 and name HB ))
(( resid 45 and name HD1# ))3.0 1.2 1.0
assign (( resid 53 and name HB ))
(( resid 45 and name HD2# ))3.0 1.2 1.0
assign (( resid 53 and name HG1 ))
(( resid 46 and name HA ))3.5 1.2 1.0
assign (( resid 53 and name HG2 ))
(( resid 46 and name HA ))3.5 1.2 1.0
assign (( resid 53 and name HG1 ))
(( resid 46 and name HE# ))3.5 1.2 1.0 !reciprocal!
assign (( resid 53 and name HG2 ))
(( resid 46 and name HE# ))4.5 1.2 1.0 !reciprocal!
!assign (( resid 53 and name HG1 ))
! (( resid 8 and name HD# ) or ( resid 8 and name HE# ))5.5 0.2 1.0 ! very weak NOE!
!-----------------------Q54-----------------------
!54 sequential
assign (( resid 54 and name HA ))
(( resid 55 and name HN ))2.5 0.5 0.5
assign (( resid 54 and name HB ))
(( resid 55 and name HN ))3.0 1.2 1.0
assign (( resid 54 and name HN ))
(( resid 55 and name HN ))4.5 0.2 0.5
assign (( resid 54 and name HA ))
(( resid 55 and name HG2# ))4.5 1.7 1.0
!54 long range
assign (( resid 54 and name HN ))
(( resid 11 and name HN ))3.5 1.2 0.5 !overlap!
assign (( resid 54 and name HN ))
(( resid 12 and name HA ))3.5 1.2 0.5
assign (( resid 54 and name HN ))
(( resid 12 and name HG1# ))3.5 1.2 0.5
!-----------------------I55-----------------------
!55 sequential
assign (( resid 55 and name HA ))
(( resid 56 and name HN ))2.5 0.5 0.5
assign (( resid 55 and name HB ))
(( resid 56 and name HN ))4.0 1.2 1.0
assign (( resid 55 and name HN ))
(( resid 56 and name HN ))4.0 1.7 1.0
!55 long range
assign (( resid 55 and name HA ))
(( resid 10 and name HA ))2.5 0.7 0.5
assign (( resid 55 and name HA ))
(( resid 11 and name HN ))3.5 1.2 1.0
assign (( resid 55 and name HA ))
(( resid 10 and name HB ))4.0 1.7 0.5
assign (( resid 55 and name HA ))
(( resid 10 and name HG2# ) or ( resid 10 and name HG1# ))3.0 1.2 1.0
assign (( resid 55 and name HB ))
(( resid 10 and name HG2# ) or ( resid 10 and name HG1# ))3.5 1.2 1.0
assign (( resid 55 and name HG1# ))
(( resid 10 and name HG2# ))3.0 1.2 1.0
assign (( resid 55 and name HG2# ))
(( resid 10 and name HA ))4.0 1.2 1.0
assign (( resid 55 and name HD1# ))
(( resid 10 and name HG1# ) or ( resid 10 and name HG2# ))4.0 1.2 1.0
!noes to the helix
assign (( resid 55 and name HG2# ))
(( resid 39 and name HG1# ))4.5 1.7 1.5
assign (( resid 55 and name HG2# ))
(( resid 39 and name HB# ))4.5 1.7 1.5
assign (( resid 55 and name HG2# ))
(( resid 42 and name HD2# ))4.5 1.7 1.0
assign (( resid 55 and name HD1# ))
(( resid 42 and name HD2# ) or ( resid 42 and name HD1# ))3.5 1.2 1.0
!-----------------------T56-----------------------
!56 sequential
assign (( resid 56 and name HA ))
(( resid 57 and name HN ))3.0 1.2 0.5
assign (( resid 56 and name HB ))
(( resid 57 and name HN ))4.0 1.2 1.0
assign (( resid 56 and name HN ))
(( resid 57 and name HN ))3.5 1.2 0.5
assign (( resid 56 and name HN ))
(( resid 55 and name HD1# ))4.0 1.7 0.5
!56 long range
assign (( resid 56 and name HN ))
(( resid 10 and name HA ))3.0 1.2 1.0
assign (( resid 56 and name HN ))
(( resid 9 and name HN ))4.5 0.2 0.5 !overlap!
!-----------------------E57-----------------------
!57 sequential
assign (( resid 57 and name HN ))
(( resid 56 and name HG2# ))4.5 1.7 1.0
assign (( resid 57 and name HA ))
(( resid 58 and name HN ))3.5 1.7 0.5
assign (( resid 57 and name HB ))
(( resid 58 and name HN ))5.0 2.2 1.0
assign (( resid 57 and name HN ))
(( resid 58 and name HN ))3.5 1.2 0.5 !overlap
!long range
assign (( resid 57 and name HA ))
(( resid 8 and name HA ))3.5 1.2 1.5
assign (( resid 57 and name HA ))
(( resid 9 and name HN ))5.0 2.2 1.0
!-----------------------T58-----------------------
!58 medium range
assign (( resid 58 and name HN ))
(( resid 56 and name HA ))4.5 0.2 0.8
!-----------------------G59-----------------------
!59 long range
!!assign (( resid 59 and name HN ))
!! (( resid 4 and name HA ))4.5 1.7 1.5
!!assign (( resid 59 and name HN ))
!! (( resid 5 and name HA ))4.5 1.7 1.5
!!assign (( resid 59 and name HN ))
!! (( resid 7 and name HB ))4.5 1.7 1.5
!-----------------------S60-----------------------
!60 long range
!!assign (( resid 60 and name HN ))
!! (( resid 5 and name HA ))4.5 1.7 1.5
!-----------------------Q61-----------------------
!-----------------------E62-----------------------
!-----------------------G63-----------------------
!-----------------------G64-----------------------
!-----------------------E65-----------------------
!-----------------------G66-----------------------
!-----------------------L67-----------------------
!-----------------------S68-----------------------
!-----------------------K69-----------------------
!-----------------------E70-----------------------
!-----------------------P71-----------------------
!-----------------------A72-----------------------
!-----------------------G73-----------------------
!-----------------------S74-----------------------
!-----------------------D75-----------------------
!-----------------------E76-----------------------
!-----------------------Q77-----------------------
!-----------------------K78-----------------------
!-----------------------Q79-----------------------
!-----------------------L80-----------------------
!-----------------------R81-----------------------
!-----------------------A82-----------------------
!-----------------------D83-----------------------
!-----------------------P84-----------------------
!-----------------------P85-----------------------
!-----------------------S86-----------------------
!-----------------------T87-----------------------
!-----------------------D88-----------------------
!88 sequential
assign (( resid 88 and name HA ))
(( resid 89 and name HN ))3.5 1.2 1.0 !5thOct06!
assign (( resid 88 and name HB2 ) or ( resid 88 and name HB1 ))
(( resid 89 and name HG ))4.5 1.7 1.5 !19thOct06!
!88 medium range
assign (( resid 88 and name HA ))
(( resid 91 and name HB ))5.5 2.7 1.0 !5thOct06!
assign (( resid 88 and name HA ))
(( resid 91 and name HG2# ))5.5 2.7 0.5 !19thOct06!
assign (( resid 88 and name HB1 ) or ( resid 88 and name HB2 ))
(( resid 91 and name HN ))5.5 2.7 0.5 !19thOct06!
!-----------------------L89-----------------------
!89 sequential
assign (( resid 89 and name HN ))
(( resid 90 and name HN ))3.0 1.2 1.0
!88 medium range
assign (( resid 89 and name HA ))
(( resid 92 and name HB2 ) or ( resid 92 and name HB1 ))4.5 1.7 0.5 !5thOct06!
assign (( resid 89 and name HA ))
(( resid 92 and name HD# ))3.5 1.2 1.0 !5thOct06!
assign (( resid 89 and name HA ))
(( resid 92 and name HE# ))3.5 1.2 1.0 !5thOct06!
assign (( resid 89 and name HD1 ) or ( resid 89 and name HD2 ))
(( resid 92 and name HB2 ) or ( resid 92 and name HB1 ))3.5 1.2 1.0 !19thOct06!
assign (( resid 89 and name HD1 ) or ( resid 89 and name HD2 ))
(( resid 118 and name HB ))5.5 2.7 0.5 !19thOct06!
!89 long range
!-----------------------N90-----------------------
!90 sequential
assign (( resid 90 and name HN ))
(( resid 91 and name HN ))4.5 1.5 0.5 !5thOct06!
assign (( resid 91 and name HB ))
(( resid 90 and name HB1 ) or ( resid 90 and name HB2 ))5.0 2.2 0.5 !19thOct06!
!-----------------------T91-----------------------
!91 sequential
assign (( resid 91 and name HN ))
(( resid 92 and name HN ))4.5 1.5 0.5 !5thOct06!
assign (( resid 91 and name HA ))
(( resid 92 and name HN ))4.5 1.7 0.5 !19thOct06!
assign (( resid 91 and name HB ))
(( resid 92 and name HE# ))5.0 2.2 0.5 !19thOct06!
assign (( resid 91 and name HB ))
(( resid 92 and name HD# ))5.0 2.2 0.5 !19thOct06!
assign (( resid 91 and name HB ))
(( resid 92 and name HN ))4.5 1.7 0.5 !19thOct06!
assign (( resid 91 and name HG2# ))
(( resid 92 and name HD# ))4.5 1.7 0.5 !19thOct06!
!91 long range
!assign (( resid 91 and name HG2# ))
! (( resid 121 and name HN ))4.5 1.7 1.0
!-----------------------F92-----------------------
!! L97 severely overlaps with L45 so not sure if these NOEs to L45 or to L97!!
!92 medium range
assign (( resid 92 and name HD# ))
(( resid 89 and name HD1# ) or ( resid 89 and name HD2# ))4.5 1.7 1.5
assign (( resid 92 and name HD# ))
(( resid 89 and name HD2# ) or ( resid 89 and name HD1# ))4.0 1.2 1.0
assign (( resid 92 and name HD# ))
(( resid 96 and name HB1 ) or ( resid 96 and name HB2 ))4.0 1.2 1.0
assign (( resid 92 and name HB1 ))
(( resid 96 and name HB1 ) or ( resid 96 and name HB2 ))4.0 1.2 1.0
assign (( resid 92 and name HB2 ))
(( resid 96 and name HB1 ) or ( resid 96 and name HB2 ))4.0 1.2 1.0
!92 long range
!assign (( resid 92 and name HN ))
! (( resid 121 and name HN ))4.5 1.7 1.0 !19thOct06!
assign (( resid 92 and name HB1 ) or ( resid 92 and name HB2 ))
(( resid 121 and name HN ))5.0 2.2 0.5 !19thOct06!
!97 and 92 connections: -by the way: L45 overlaps severely with L97-
assign (( resid 97 and name HA ))
(( resid 92 and name HD# ))4.5 1.7 0.5
assign (( resid 97 and name HA ))
(( resid 92 and name HE# ))4.5 1.7 1.0
assign (( resid 97 and name HG ))
(( resid 92 and name HB1 ) or ( resid 92 and name HB2 ))4.0 1.7 0.5
assign (( resid 97 and name HG ))
(( resid 92 and name HD# ))4.5 0.5 1.5
assign (( resid 97 and name HG ))
(( resid 92 and name HA ))5.0 2.2 1.0
assign (( resid 97 and name HD1# ))
(( resid 92 and name HB1 ) or ( resid 92 and name HB2 ))4.0 1.7 0.5
assign (( resid 97 and name HD2# ))
(( resid 92 and name HB2 ) or ( resid 92 and name HB1 ))4.0 2.2 0.5
assign (( resid 97 and name HD1# ) or ( resid 97 and name HD2# ))
(( resid 92 and name HD# ))4.0 1.2 1.0
assign (( resid 97 and name HD1# ) or ( resid 97 and name HD2# ))
(( resid 92 and name HE# ))4.0 1.2 1.0
assign (( resid 97 and name HB1 ) or ( resid 97 and name HB2 ))
(( resid 92 and name HB1 ) or ( resid 92 and name HB2 ))5.0 1.0 0.5 !Oct1306!
!-----------------------T93-----------------------
assign (( resid 93 and name HA ))
(( resid 96 and name HB1 ) or ( resid 96 and name HB2 ))4.0 1.7 1.0
assign (( resid 93 and name HN ))
(( resid 96 and name HB1 ) or ( resid 96 and name HB2 ))4.0 1.7 1.0
!-----------------------V94-----------------------
!94 sequential
assign (( resid 94 and name HN ))
(( resid 93 and name HA ))3.0 1.2 0.5
assign (( resid 94 and name HN ))
(( resid 95 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 94 and name HA ))
(( resid 95 and name HN ))3.0 0.7 1.0 !reciprocal!
assign (( resid 94 and name HG1 ))
(( resid 93 and name HA ))3.5 1.2 1.0
assign (( resid 94 and name HG1 ))
(( resid 93 and name HN ))4.5 1.7 1.0
assign (( resid 94 and name HG2 ))
(( resid 95 and name HN ))3.5 1.2 1.0
!94 medium range
!!assign (( resid 94 and name HN ))
!! (( resid 91 and name HG2# ))5.0 1.0 0.5
assign (( resid 94 and name HN ))
(( resid 96 and name HB2 ))3.5 1.2 0.5
assign (( resid 94 and name HN ))
(( resid 96 and name HN ))4.0 1.7 0.5 !062806CANO!
assign (( resid 94 and name HA ))
(( resid 96 and name HN ))4.0 1.7 0.5 !062806CANO!
assign (( resid 94 and name HA ))
(( resid 98 and name HN ))4.0 1.7 0.5 !062806CANO!
assign (( resid 94 and name HA ))
(( resid 97 and name HN ))3.0 0.7 1.0
assign (( resid 94 and name HA ))
(( resid 97 and name HN ))3.0 0.7 1.0
assign (( resid 94 and name HA ))
(( resid 97 and name HG ))4.5 1.7 0.5 !Oct1306!
!!assign (( resid 94 and name HG2 ))
!! (( resid 97 and name HN ))6.0 3.2 1.0
assign (( resid 94 and name HA ))
(( resid 97 and name HB1 ) or ( resid 97 and name HB2 ))3.5 1.2 1.0
!-----------------------E95-----------------------
!95 sequential
assign (( resid 95 and name HN ))
(( resid 94 and name HB ))4.0 1.7 1.0
assign (( resid 95 and name HN ))
(( resid 94 and name HG1# ) or ( resid 94 and name HG2# ))3.5 1.2 1.0
assign (( resid 95 and name HB1 ))
(( resid 96 and name HN ))4.0 1.7 1.0
assign (( resid 95 and name HB2 ))
(( resid 96 and name HN ))4.0 1.7 1.0
!95 medium range
!assign (( resid 95 and name HN ))
! (( resid 97 and name HD1# ))3.0 1.2 1.0 !noncanonical!070306!
assign (( resid 95 and name HN ))
(( resid 97 and name HN ))4.0 1.7 0.5 !070306CANO!
assign (( resid 95 and name HA ))
(( resid 97 and name HN ))4.0 1.7 0.5 !070306CANO!
assign (( resid 95 and name HA ))
(( resid 99 and name HN ))4.0 1.7 0.5 !070306CANO!
assign (( resid 95 and name HA ))
(( resid 98 and name HB# ))3.0 1.2 1.0
assign (( resid 95 and name HA ))
(( resid 98 and name HN ))3.0 1.2 1.0 !20JUNE2006!
!!assign (( resid 95 and name HN ))
!! (( resid 98 and name HE1 ) or ( resid 98 and name HE2 ))6.0 3.2 1.0
!95 long range
!-----------------------Q96-----------------------
!96 sequential
assign (( resid 96 and name HN ))
(( resid 97 and name HB1 ))4.5 1.7 1.0
assign (( resid 96 and name HN ))
(( resid 95 and name HA ))3.0 1.2 0.5 !reciprocal!
assign (( resid 96 and name HN ))
(( resid 95 and name HG2 ))3.0 1.2 1.0
assign (( resid 96 and name HN ))
(( resid 95 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 96 and name HA ))
(( resid 97 and name HN ))3.0 1.2 0.5 !070306CANO!
!96 medium range
assign (( resid 96 and name HA ))
(( resid 98 and name HN ))4.0 1.7 1.0 !20JUNE2006!
assign (( resid 96 and name HN ))
(( resid 98 and name HN ))3.8 1.5 0.4 !070306CANO!
assign (( resid 96 and name HA ))
(( resid 99 and name HB# ))3.0 1.2 1.0 !possible too much overlap!
assign (( resid 96 and name HB1 ))
(( resid 92 and name HB1 ) or ( resid 92 and name HB2 ))4.0 1.2 1.0
assign (( resid 96 and name HB2 ))
(( resid 92 and name HB1 ) or ( resid 92 and name HB2 ))4.0 1.2 1.0
assign (( resid 96 and name HA ))
(( resid 99 and name HN ))3.0 1.2 0.4 !070306CANO!
assign (( resid 96 and name HA ))
(( resid 100 and name HN ))3.8 1.5 0.4 !070306CANO!
!-----------------------L97-----------------------
!97 sequential
assign (( resid 97 and name HN ))
(( resid 96 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 97 and name HN ))
(( resid 96 and name HB1 ) or ( resid 96 and name HB2 ))2.5 0.7 0.5
assign (( resid 97 and name HN ))
(( resid 98 and name HN ))2.5 0.7 0.5 !overlaps with 101NH but both are there!
assign (( resid 97 and name HA ))
(( resid 98 and name HN ))3.0 0.7 1.0 !20JUNE2006!
!97 medium range
assign (( resid 97 and name HA ))
(( resid 100 and name HB# ))3.0 1.2 1.0
assign (( resid 97 and name HN ))
(( resid 99 and name HN ))3.8 1.5 0.4 !070306CANO!
assign (( resid 97 and name HA ))
(( resid 100 and name HN ))3.0 1.2 0.5
assign (( resid 97 and name HB# ))
(( resid 98 and name HN ))3.8 1.5 0.4 !070306CANO!
!97 long range
assign (( resid 97 and name HA ))
(( resid 117 and name HD2# ))4.5 1.2 1.0
assign (( resid 97 and name HB1 ))
(( resid 117 and name HD1# ) or ( resid 117 and name HD2# ))4.0 1.2 1.0 !20JUNE2006!
assign (( resid 97 and name HD1# ))
(( resid 118 and name HA ))3.5 1.2 1.0
assign (( resid 97 and name HD1# ) or ( resid 97 and name HD2# )) !Oct1306!
(( resid 121 and name HE# ))3.5 1.2 1.0
assign (( resid 97 and name HD1# ) or ( resid 97 and name HD2# )) !Oct1306!
(( resid 121 and name HD# ))4.5 1.7 1.0
!-----------------------K98-----------------------
!98 sequential
assign (( resid 98 and name HN ))
(( resid 99 and name HN ))2.5 0.7 0.5!reciprocal!
assign (( resid 98 and name HA ))
(( resid 99 and name HN ))3.0 0.7 1.0 !20JUNE2006!
assign (( resid 98 and name HB# ))
(( resid 99 and name HN))3.8 1.5 0.4 !070406CANO!
!98 medium range
assign (( resid 98 and name HA ))
(( resid 101 and name HD1# ))3.0 1.2 1.0 !reciprocal!
assign (( resid 98 and name HA ))
(( resid 101 and name HD2# ))5.0 2.2 0.5 !28sep06!
assign (( resid 98 and name HA ))
(( resid 101 and name HB1 ) or ( resid 101 and name HB2 ))3.0 0.7 1.0
assign (( resid 98 and name HA ))
(( resid 101 and name HB2 ) or ( resid 101 and name HB1 ))4.0 1.7 0.5
assign (( resid 98 and name HA ))
(( resid 101 and name HN))3.0 1.2 1.0 !20JUNE2006!
!assign (( resid 98 and name HE1 ))
! (( resid 101 and name HD1# ))3.0 1.2 1.0 !noncanonical070406!
assign (( resid 98 and name HN ))
(( resid 100 and name HN))3.8 1.5 0.4 !070406CANO!
assign (( resid 98 and name HA ))
(( resid 100 and name HN))4.0 1.7 0.4 !070406CANO!
assign (( resid 98 and name HA ))
(( resid 102 and name HN))3.8 1.5 0.4 !070406CANO!
!98 long range
assign (( resid 98 and name HE1 ))
(( resid 117 and name HD2# ))3.0 1.2 1.0 !reciprocal!
assign (( resid 98 and name HG# ))
(( resid 117 and name HD1# ))3.0 1.2 1.0 !reciprocal!
assign (( resid 98 and name HN ))
(( resid 117 and name HD2# ))4.5 1.7 1.0
assign (( resid 98 and name HN ))
(( resid 117 and name HB1 ))4.5 1.7 1.5 !20JUNE2006!
assign (( resid 98 and name HN ))
(( resid 118 and name HA ))4.5 1.7 1.0 !20JUNE2006!
!-----------------------A99-----------------------
!99 sequential
assign (( resid 99 and name HN ))
(( resid 100 and name HN ))2.5 0.5 0.5 !reciprocal!
!99 medium range
assign (( resid 99 and name HN ))
(( resid 97 and name HA ))3.5 1.2 1.0 !no reciprocal!
assign (( resid 99 and name HA ))
(( resid 102 and name HG2# ))4.0 1.2 1.0
assign (( resid 99 and name HB# ))
(( resid 95 and name HG1# ) or ( resid 95 and name HG2# ))4.0 1.7 0.5
!assign (( resid 99 and name HB# ))
! (( resid 96 and name HG1 ) or ( resid 96 and name HG1 ))4.5 1.2 1.0 !noncanonical070406!
assign (( resid 99 and name HA ))
(( resid 102 and name HB# ))4.0 1.2 1.0 !overlap!
assign (( resid 99 and name HN ))
(( resid 101 and name HN ))3.8 1.5 0.4 !070406CANO!
assign (( resid 99 and name HA ))
(( resid 103 and name HN ))3.8 1.5 0.4 !070406CANO!
!-----------------------Q100-----------------------
!100 sequential
assign (( resid 100 and name HN ))
(( resid 99 and name HA ))2.5 0.7 0.5
assign (( resid 100 and name HN ))
(( resid 99 and name HB# ))4.0 1.7 0.5
assign (( resid 100 and name HA ))
(( resid 101 and name HN ))3.0 0.7 1.0 !20JUNE2006!
!100 medium range
assign (( resid 100 and name HA ))
(( resid 103 and name HB# ))3.0 1.7 1.0
assign (( resid 100 and name HN ))
(( resid 102 and name HN ))3.8 1.5 0.4 !070406CANO!
assign (( resid 100 and name HA ))
(( resid 102 and name HN ))4.0 1.7 0.4 !070406CANO!
!-----------------------L101-----------------------
!101 sequential
assign (( resid 101 and name HN ))
(( resid 100 and name HB# ))3.0 1.2 1.0
assign (( resid 101 and name HN ))
(( resid 100 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 101 and name HB1 ))
(( resid 102 and name HG2# ))3.0 1.7 1.0 !19JUNE2006!
!101 medium range
assign (( resid 101 and name HN ))
(( resid 99 and name HA ))4.5 1.7 1.0
assign (( resid 101 and name HN ))
(( resid 97 and name HA ))4.0 1.7 1.0
assign (( resid 101 and name HN ))
(( resid 103 and name HN ))3.8 1.5 0.4 !070406CANO!
assign (( resid 101 and name HA ))
(( resid 103 and name HN ))4.0 1.7 0.4 !070406CANO!
assign (( resid 101 and name HA ))
(( resid 104 and name HN ))3.0 1.2 0.4 !070406CANO!
assign (( resid 101 and name HA ))
(( resid 104 and name HB1 ))4.0 1.7 1.0
assign (( resid 101 and name HA ))
(( resid 104 and name HB2 ))4.0 1.7 1.0
assign (( resid 101 and name HD2# ))
(( resid 104 and name HD2 ))3.0 1.7 1.0 !19JUNE2006!
!101 long range
!!assign (( resid 101 and name HN ))
!! (( resid 94 and name HA ))6.0 3.2 1.0
!!assign (( resid 101 and name HD1# ))
!! (( resid 117 and name HD2# ))4.0 1.2 1.0 !QUESTIONABLE!
assign (( resid 101 and name HD2# ))
(( resid 120 and name HB1 ) or ( resid 120 and name HB2 ))3.0 0.7 1.5 !19JUNE2006!
assign (( resid 101 and name HA ))
(( resid 121 and name HD# ))4.0 1.2 1.0 !reciprocal!
assign (( resid 101 and name HD2# ))
(( resid 121 and name HD# ))4.0 2.2 1.0 !reciprocal!
assign (( resid 101 and name HD2# ))
(( resid 121 and name HE# ))4.0 2.2 1.0 !reciprocal!
assign (( resid 101 and name HD2# ))
(( resid 121 and name HA ))3.0 1.7 1.0 !19JUNE2006!
assign (( resid 101 and name HD2# ))
(( resid 121 and name HB# ))5.0 2.2 0.5 !28sep2006!
assign (( resid 121 and name HD# ))
(( resid 101 and name HD1# ))5.0 2.2 0.5 !2ndOct2006!
assign (( resid 121 and name HE# ))
(( resid 101 and name HD1# ))5.0 2.2 0.5 !2ndOct2006!
!-----------------------T102-----------------------
!102 sequential
assign (( resid 102 and name HN ))
(( resid 101 and name HB1 ))3.0 1.2 1.0
assign (( resid 102 and name HN ))
(( resid 101 and name HB2 ))4.0 1.7 1.0
assign (( resid 102 and name HN ))
(( resid 101 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 102 and name HN ))
(( resid 103 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 102 and name HG2# ))
(( resid 101 and name HB1 ) or ( resid 101 and name HB2 ))4.0 1.7 1.0
!102 medium range
assign (( resid 102 and name HN ))
(( resid 99 and name HA ))3.0 0.7 1.0
assign (( resid 102 and name HN ))
(( resid 104 and name HN))3.8 1.5 0.4 !070406CANO!
assign (( resid 102 and name HA ))
(( resid 104 and name HN ))4.0 1.7 0.4 !070406CANO!
!-----------------------E103-----------------------
!103 sequential
assign (( resid 103 and name HN ))
(( resid 102 and name HA ))3.0 1.2 1.0
assign (( resid 103 and name HN ))
(( resid 102 and name HB ))3.0 1.2 1.0 !overlaps though!
assign (( resid 103 and name HA ))
(( resid 102 and name HG2# ))4.0 1.7 1.0
assign (( resid 103 and name HN ))
(( resid 104 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 103 and name HA ))
(( resid 104 and name HN))2.5 0.7 0.5 !070406CANO!
assign (( resid 103 and name HB# ))
(( resid 104 and name HN ))3.5 1.2 0.4 !070406CANO!
!103 medium range
assign (( resid 103 and name HN ))
(( resid 100 and name HA ))3.0 1.2 1.0 !overlap!
!-----------------------R104-----------------------
!104 sequential
!!assign (( resid 104 and name HN ))
!! (( resid 105 and name HA2 ))5.0 2.2 1.0
!104 medium range
assign (( resid 104 and name HN ))
(( resid 100 and name HA ))4.5 1.7 1.0 !possible overlap!
assign (( resid 104 and name HD# ))
(( resid 100 and name HA ))4.5 1.7 1.0 !20JUNE2006!
!-----------------------G105-----------------------
!105 sequential
assign (( resid 105 and name HN ))
(( resid 104 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 106 and name HN ))
(( resid 105 and name HA1 ) or ( resid 105 and name HA2 ))2.5 0.7 1.0
!assign (( resid 105 and name HN ))
! (( resid 106 and name HN ))2.5 0.7 0.5 !overlap!
!-----------------------I106-----------------------
!106 sequential
assign (( resid 106 and name HN ))
(( resid 107 and name HN ))3.0 1.0 1.0
assign (( resid 106 and name HA ))
(( resid 107 and name HN ))3.0 0.7 1.0 !5thOct06!
!106 long range
assign (( resid 101 and name HB1 ) or ( resid 101 and name HB2 ))
(( resid 106 and name HN ))3.0 1.7 1.0 !19JUNE2006!
assign (( resid 101 and name HB1 ) or ( resid 101 and name HB2 ))
(( resid 106 and name HG1# ))4.0 1.7 1.0 !19JUNE2006!
assign (( resid 101 and name HB1 ) or ( resid 101 and name HB2 ))
(( resid 106 and name HB ))4.0 1.7 1.0 !19JUNE2006!
assign (( resid 101 and name HD2# ))
(( resid 106 and name HG2# ))3.0 1.7 1.0 !19JUNE2006!
assign (( resid 101 and name HD2# ))
(( resid 106 and name HD1# ))3.0 1.7 1.0 !28sep2006!
!-----------------------T107-----------------------
!107 sequential
assign (( resid 107 and name HA ))
(( resid 108 and name HN ))3.0 1.0 1.0 !2ndOct2006!
assign (( resid 107 and name HA ))
(( resid 108 and name HD# ))4.0 1.7 0.5 !2ndOct2006!
assign (( resid 107 and name HA ))
(( resid 108 and name HE# ))5.0 2.2 0.5 !2ndOct2006!
assign (( resid 107 and name HB ))
(( resid 108 and name HN ))5.0 2.2 0.5 !2ndOct2006!
assign (( resid 107 and name HG2# ))
(( resid 108 and name HN ))4.5 1.7 0.5 !2ndOct2006!
!-----------------------F108-----------------------
!108 long range
assign (( resid 108 and name HD# ))
(( resid 101 and name HD1# ))4.0 1.2 1.0 !2ndOct2006!
assign (( resid 108 and name HE# ))
(( resid 101 and name HD1# ))4.0 1.2 1.0 !2ndOct2006!
assign (( resid 108 and name HD# ))
(( resid 101 and name HD2# ))4.5 1.0 1.0 !28sep2006!
assign (( resid 108 and name HE# ))
(( resid 101 and name HD2# ))5.0 2.2 0.5 !28sep2006!
assign (( resid 108 and name HD# ))
(( resid 101 and name HB# ))4.5 1.7 1.0 !20JUNE2006!
assign (( resid 108 and name HE# ))
(( resid 101 and name HB# ))4.5 1.7 1.0 !20JUNE2006!
assign (( resid 98 and name HA ))
(( resid 108 and name HD# ))4.0 1.7 0.5 !2ndOct2006!
assign (( resid 98 and name HA ))
(( resid 108 and name HE# ))4.0 1.2 1.0 !2ndOct2006!
assign (( resid 117 and name HD2# ))
(( resid 108 and name HD# ))4.0 1.2 1.0 !2ndOct2006!
assign (( resid 117 and name HD2# ))
(( resid 108 and name HE# ))5.5 2.7 0.5 !2ndOct2006!
!-----------------------K109-----------------------
!-----------------------Q110-----------------------
!-----------------------S111-----------------------
assign (( resid 111 and name HA ))
(( resid 113 and name HG2# ))4.5 1.7 1.0 !5thOct06!
assign (( resid 111 and name HA ))
(( resid 112 and name HN ))4.5 1.7 0.5 !5thOct06!
assign (( resid 111 and name HA ))
(( resid 110 and name HN ))5.5 2.7 1.0 !5thOct06!
!-----------------------A112-----------------------
!112 sequential
assign (( resid 112 and name HN ))
(( resid 111 and name HB1 ) or ( resid 111 and name HB2 ))4.5 1.7 0.5 !5thOct06!
assign (( resid 112 and name HA ))
(( resid 116 and name HG1 ) or ( resid 111 and name HG2 ))5.5 2.7 0.5 !5thOct06!
assign (( resid 112 and name HB# ))
(( resid 116 and name HG1 ) or ( resid 111 and name HG2 ))4.5 1.7 0.5 !5thOct06!
!112 medium range
assign (( resid 116 and name HB1 ))
(( resid 112 and name HA ))4.0 1.2 1.0 !reciprocal!
!112 long range
assign (( resid 112 and name HB# ))
(( resid 117 and name HD2# ))3.0 1.2 1.0 !2ndOct06!
assign (( resid 112 and name HB# ))
(( resid 117 and name HD1# ))4.0 1.2 1.0 !2ndOct06!
assign (( resid 112 and name HB# ))
(( resid 117 and name HG ))4.0 1.7 0.5 !2ndOct06!
!-----------------------T113-----------------------
!113 sequential
assign (( resid 114 and name HN ))
(( resid 113 and name HA ))4.5 1.7 1.0 !5thOct06!
assign (( resid 114 and name HN ))
(( resid 113 and name HB ))3.5 1.7 0.5 !5thOct06!
assign (( resid 114 and name HN ))
(( resid 113 and name HG2# ))4.5 1.7 0.5 !5thOct06!
assign (( resid 113 and name HG2# ))
(( resid 114 and name HB1 ) or ( resid 114 and name HB2 ))5.0 2.2 1.0 !5thOct06!
!113 medium
assign (( resid 116 and name HB1 ))
(( resid 113 and name HN ))4.0 1.7 0.5
assign (( resid 116 and name HB2 ))
(( resid 113 and name HN ))4.0 1.2 1.0
assign (( resid 113 and name HG2# ))
(( resid 116 and name HB1 ) or ( resid 116 and name HB2 ))5.0 2.2 0.5 !5thOct06!
assign (( resid 113 and name HG2# ))
(( resid 116 and name HG1 ) or ( resid 116 and name HG2 ))5.0 2.2 0.5 !5thOct06!
assign (( resid 113 and name HG2# ))
(( resid 117 and name HD1# ) or ( resid 117 and name HD2# ))4.0 1.7 0.5 !5thOct06!
!-----------------------K114-----------------------
!114 sequential
assign (( resid 114 and name HN ))
(( resid 115 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 114 and name HN ))
(( resid 113 and name HA ))4.0 1.7 1.0 !5thOct06!
assign (( resid 114 and name HN ))
(( resid 113 and name HB ))3.5 1.7 0.5 !5thOct06!
assign (( resid 114 and name HN ))
(( resid 113 and name HG2# ))4.5 1.7 0.5 !5thOct06!
!114 medium
assign (( resid 114 and name HN ))
(( resid 116 and name HN))3.8 1.5 0.4 !070406CANO!
assign (( resid 114 and name HA ))
(( resid 117 and name HB1 ))3.5 1.2 1.0
assign (( resid 114 and name HA ))
(( resid 117 and name HB2 ))4.0 1.2 1.0
assign (( resid 114 and name HA ))
(( resid 117 and name HD1# ))4.0 1.2 1.0
!assign (( resid 114 and name HN ))
! (( resid 117 and name HB2 ))3.0 0.7 1.0 !noncanonical070406!
!-----------------------A115-----------------------
!115 sequential
assign (( resid 115 and name HN ))
(( resid 114 and name HA ))3.0 0.7 0.5
assign (( resid 115 and name HN ))
(( resid 114 and name HB1 ))4.0 1.2 1.0
assign (( resid 115 and name HN ))
(( resid 114 and name HB2 ))4.0 1.2 1.0
assign (( resid 115 and name HN ))
(( resid 116 and name HN ))2.5 0.7 0.5 !reciprocal!
!115 medium range
assign (( resid 115 and name HN ))
(( resid 117 and name HN))3.8 1.5 0.4 !070406CANO!
assign (( resid 115 and name HA ))
(( resid 117 and name HN ))4.0 1.7 0.4 !070406CANO!
!assign (( resid 115 and name HN ))
! (( resid 111 and name HA ))4.0 1.2 1.0 !!??!!
assign (( resid 115 and name HA ))
(( resid 118 and name HB ))4.0 1.2 1.0 !reciprocal!
assign (( resid 115 and name HA ))
(( resid 118 and name HN ))4.0 1.7 0.5 !reciprocal!
!-----------------------E116-----------------------
!116 sequential
assign (( resid 116 and name HN ))
(( resid 115 and name HA ))3.0 0.7 0.5 !reciprocal!
assign (( resid 116 and name HN ))
(( resid 117 and name HN ))2.5 0.7 0.5 !reciprocal!
!116 medium range
assign (( resid 116 and name HN ))
(( resid 118 and name HN))3.8 1.5 0.4 !070406CANO!
assign (( resid 116 and name HA ))
(( resid 118 and name HN ))4.0 1.7 0.4 !070406CANO!
assign (( resid 116 and name HA ))
(( resid 119 and name HN))3.0 1.2 0.4 !070406CANO!
assign (( resid 116 and name HA ))
(( resid 120 and name HN ))3.8 1.5 0.4 !070406CANO!
assign (( resid 116 and name HN ))
(( resid 114 and name HA ))3.0 0.7 1.0
assign (( resid 116 and name HA ))
(( resid 119 and name HB# ))4.0 1.7 0.5
!-----------------------L117-----------------------
!117 sequential
assign (( resid 117 and name HN ))
(( resid 118 and name HN ))2.5 0.7 0.5 !reciprocal!
assign (( resid 117 and name HG ))
(( resid 118 and name HB ))4.0 1.7 0.5 !2ndOct06!
!117 medium range
assign (( resid 117 and name HN ))
(( resid 114 and name HA ))4.0 1.7 1.0
!assign (( resid 117 and name HG ))
! (( resid 120 and name HN ))4.0 1.7 1.0 !noncanonical070406!
!assign (( resid 117 and name HG ))
! (( resid 120 and name HB1 ))4.0 1.7 0.5 !noncanonical070406!
assign (( resid 117 and name HA ))
(( resid 120 and name HB1 ) or ( resid 120 and name HB2 ))4.0 1.7 0.5 !reciprocal!
assign (( resid 117 and name HA ))
(( resid 120 and name HN ))3.0 1.2 1.0
assign (( resid 117 and name HN ))
(( resid 119 and name HN))3.8 1.5 0.4 !070406CANO!
assign (( resid 117 and name HA ))
(( resid 119 and name HN ))4.0 1.7 0.4 !070406CANO!
assign (( resid 117 and name HA ))
(( resid 118 and name HN))3.0 1.2 0.5 !070406CANO!
assign (( resid 117 and name HA ))
(( resid 121 and name HN ))3.8 1.5 0.4 !070406CANO?!
!117 long range
assign (( resid 117 and name HB2 ))
(( resid 97 and name HD2# ))4.0 1.7 1.0
assign (( resid 117 and name HD1# ))
(( resid 98 and name HA ))4.0 1.2 1.0
assign (( resid 117 and name HD2# ))
(( resid 98 and name HA ))4.5 1.7 1.0
assign (( resid 117 and name HG ))
(( resid 98 and name HA ))4.5 1.7 1.0
assign (( resid 117 and name HB1 ) or ( resid 117 and name HB2 ))
(( resid 98 and name HA ))4.5 1.7 1.0
assign (( resid 117 and name HD1# ))
(( resid 98 and name HB# ))3.5 1.2 1.0
assign (( resid 117 and name HD1# ))
(( resid 98 and name HE1 ))5.0 2.2 1.0
assign (( resid 117 and name HD1# ))
(( resid 98 and name HN ))4.5 1.7 1.0 !reciprocal!
assign (( resid 117 and name HD2# ))
(( resid 98 and name HB# ))3.0 1.2 1.0
assign (( resid 117 and name HD2# ))
(( resid 98 and name HG# ))5.0 1.2 1.0
assign (( resid 117 and name HG ))
(( resid 98 and name HE1 ))3.0 1.2 1.0
!assign (( resid 117 and name HB2 ))
! (( resid 101 and name HA ))4.5 1.7 1.0
!assign (( resid 117 and name HG ))
! (( resid 101 and name HD1# ))3.0 0.7 1.0
assign (( resid 117 and name HD2# ))
(( resid 121 and name HD# ))4.5 1.7 1.0
assign (( resid 117 and name HD2# ))
(( resid 121 and name HE# ))4.0 1.2 1.0
!assign (( resid 117 and name HG ))
! (( resid 121 and name HE# ))4.5 1.7 1.5
!-----------------------I118-----------------------
!118 sequential
assign (( resid 118 and name HD1# ))
(( resid 117 and name HD2# ))4.0 2.2 1.0
assign (( resid 118 and name HN ))
(( resid 117 and name HB1 ))4.0 2.2 1.0
assign (( resid 118 and name HN ))
(( resid 119 and name HN ))2.5 0.7 0.5 !reciprocal!
!assign (( resid 118 and name HB ))
! (( resid 119 and name HB ))4.0 1.7 0.5 !noncanonical070406!
!118 medium range
assign (( resid 118 and name HN ))
(( resid 120 and name HN))3.8 1.5 0.4 !070406CANO!
assign (( resid 118 and name HA ))
(( resid 120 and name HN ))4.0 1.7 0.4 !070406CANO!
assign (( resid 118 and name HN ))
(( resid 114 and name HA ))3.5 1.2 0.5
!118 long range
assign (( resid 118 and name HD1# ))
(( resid 89 and name HD2# ))4.0 1.2 1.0
assign (( resid 118 and name HD1# ))
(( resid 89 and name HB2 ))4.5 1.7 1.0
assign (( resid 118 and name HA ))
(( resid 89 and name HD1# ))4.0 1.2 1.0
assign (( resid 118 and name HA ))
(( resid 121 and name HB# ))4.0 1.7 0.5
assign (( resid 118 and name HA ))
(( resid 121 and name HD# ))3.5 1.2 0.5 !reciprocal!
assign (( resid 118 and name HA ))
(( resid 121 and name HE# ))4.0 1.2 1.0
!-----------------------A119-----------------------
!119 sequential
assign (( resid 119 and name HN ))
(( resid 120 and name HN ))3.0 1.2 0.5 !070406CANO!
assign (( resid 119 and name HN ))
(( resid 118 and name HA ))4.0 1.7 0.5
assign (( resid 119 and name HN ))
(( resid 118 and name HB ))3.5 1.7 0.5
assign (( resid 119 and name HN ))
(( resid 118 and name HG2# ))4.0 1.2 1.0
assign (( resid 119 and name HN ))
(( resid 118 and name HD1# ))4.0 1.2 1.0
!119 medium range
assign (( resid 119 and name HN ))
(( resid 115 and name HA ))3.7 0.7 0.7
!-----------------------L120-----------------------
!120 sequential
assign (( resid 120 and name HN ))
(( resid 119 and name HA ))3.5 1.2 1.0
assign (( resid 120 and name HD1# ))
(( resid 119 and name HN ))4.5 1.7 1.0 !5thOct06!
assign (( resid 120 and name HN ))
(( resid 119 and name HB# ))4.0 1.2 1.0
assign (( resid 120 and name HN ))
(( resid 121 and name HN ))3.0 0.7 1.0 !reciprocal!
assign (( resid 120 and name HD2# ))
(( resid 121 and name HA ))4.0 0.5 1.5 !Oct1306!
!120 medium range
!-----------------------F121-----------------------
!121 sequential
assign (( resid 121 and name HN ))
(( resid 122 and name HN ))3.0 0.7 1.0 !Oct1306!
!121 medium range
assign (( resid 121 and name HD# ))
(( resid 118 and name HA ))3.0 1.2 1.0
assign (( resid 121 and name HE# ))
(( resid 118 and name HA ))4.0 1.2 1.0
!121 long range
assign (( resid 121 and name HE# ))
(( resid 89 and name HD1# ))5.0 2.2 1.0
assign (( resid 121 and name HB# ))
(( resid 89 and name HD1# ) or ( resid 89 and name HD2# ))3.0 1.2 1.0
assign (( resid 121 and name HD# ))
(( resid 89 and name HD1# ) or ( resid 89 and name HD2# ))4.0 1.7 0.5
assign (( resid 121 and name HB# ))
(( resid 89 and name HD2# ) or ( resid 89 and name HD1# ))4.0 1.2 1.0
assign (( resid 121 and name HD# ))
(( resid 89 and name HD2# ) or ( resid 89 and name HD1# ))5.0 0.7 0.5
!-----------------------A122-----------------------
!-----------------------P123-----------------------
!-----------------------A124-----------------------
!-----------------------D125-----------------------
!-----------------------G126-----------------------
!-----------------------E127-----------------------
!-----------------------K128-----------------------
!-----------------------S129-----------------------
!-----------------------E130-----------------------
!-----------------------A131-----------------------
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