Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
1884 | 1b4c RC | 4001 | cing | 1-original | 5 | XPLOR/CNS | dipolar coupling |
!Dipolar Coupling Constraints
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 2 and name N )
! ( segid="sbm1" and resid 2 and name HN ) -54.165 45.835
!was -8.33 0
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 17 and name N )
( segid="sbm1" and resid 17 and name HN ) -8.4400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 19 and name N )
( segid="sbm1" and resid 19 and name HN ) 1.85 0.2 0.2
! was 1.85
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 22 and name N )
( segid="sbm1" and resid 22 and name HN ) -6.77 0.2 0.2
! was -6.77 0
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 23 and name N )
( segid="sbm1" and resid 23 and name HN ) 5.11 0.2 0.2
!was 5.11 0.0
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 28 and name N )
( segid="sbm1" and resid 28 and name HN ) 9.11 0.2 0.2
!was 9.11 0.0
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 29 and name N )
( segid="sbm1" and resid 29 and name HN ) 11.55 0.2 0.2
!was 11.55 0
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 30 and name N )
( segid="sbm1" and resid 30 and name HN ) -0.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 31 and name N )
( segid="sbm1" and resid 31 and name HN ) 4.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 33 and name N )
( segid="sbm1" and resid 33 and name HN ) 4.6200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 34 and name N )
( segid="sbm1" and resid 34 and name HN ) -2.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 35 and name N )
( segid="sbm1" and resid 35 and name HN ) 7.7700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 52 and name N )
( segid="sbm1" and resid 52 and name HN ) 0.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 53 and name N )
( segid="sbm1" and resid 53 and name HN ) -9.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 57 and name N )
( segid="sbm1" and resid 57 and name HN ) -10.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 58 and name N )
( segid="sbm1" and resid 58 and name HN ) -11.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 60 and name N )
( segid="sbm1" and resid 60 and name HN ) -5.4800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 61 and name N )
( segid="sbm1" and resid 61 and name HN ) -11.32 0.2 0.2
!was -11.32 0
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 64 and name N )
( segid="sbm1" and resid 64 and name HN ) -2.77 0.2 0.2
!was -2.77 0, but it was out
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 66 and name N )
( segid="sbm1" and resid 66 and name HN ) -9.80 0.2 0.2
!was -9.800 0, but it was out
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 68 and name N )
( segid="sbm1" and resid 68 and name HN ) 6.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 70 and name N )
( segid="sbm1" and resid 70 and name HN ) -10.8800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 73 and name N )
( segid="sbm1" and resid 73 and name HN ) -10.9800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 74 and name N )
( segid="sbm1" and resid 74 and name HN ) -9.4900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 75 and name N )
( segid="sbm1" and resid 75 and name HN ) -8.6200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 77 and name N )
( segid="sbm1" and resid 77 and name HN ) -11.5700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 79 and name N )
( segid="sbm1" and resid 79 and name HN ) -9.7900 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 89 and name N )
! ( segid="sbm1" and resid 89 and name HN ) 52.0000 48.0000
!was 4.0000 0
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 91 and name N )
! ( segid="sbm1" and resid 91 and name HN ) 50.4000 49.6000
!was 0.8 0
!second subunit
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 2 and name N )
! ( segid="sbm2" and resid 2 and name HN ) -54.1650 45.8350
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 17 and name N )
( segid="sbm2" and resid 17 and name HN ) -8.4400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 19 and name N )
( segid="sbm2" and resid 19 and name HN ) 1.85 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 22 and name N )
( segid="sbm2" and resid 22 and name HN ) -6.77 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 23 and name N )
( segid="sbm2" and resid 23 and name HN ) 5.11 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 28 and name N )
( segid="sbm2" and resid 28 and name HN ) 9.11 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 29 and name N )
( segid="sbm2" and resid 29 and name HN ) 11.55 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 30 and name N )
( segid="sbm2" and resid 30 and name HN ) -0.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 31 and name N )
( segid="sbm2" and resid 31 and name HN ) 4.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 33 and name N )
( segid="sbm2" and resid 33 and name HN ) 4.6200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 34 and name N )
( segid="sbm2" and resid 34 and name HN ) -2.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 35 and name N )
( segid="sbm2" and resid 35 and name HN ) 7.7700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 52 and name N )
( segid="sbm2" and resid 52 and name HN ) 0.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 53 and name N )
( segid="sbm2" and resid 53 and name HN ) -9.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 57 and name N )
( segid="sbm2" and resid 57 and name HN ) -10.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 58 and name N )
( segid="sbm2" and resid 58 and name HN ) -11.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 60 and name N )
( segid="sbm2" and resid 60 and name HN ) -5.4800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 61 and name N )
( segid="sbm2" and resid 61 and name HN ) -11.32 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 64 and name N )
( segid="sbm2" and resid 64 and name HN ) -2.77 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 66 and name N )
( segid="sbm2" and resid 66 and name HN ) -9.80 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 68 and name N )
( segid="sbm2" and resid 68 and name HN ) 6.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 70 and name N )
( segid="sbm2" and resid 70 and name HN ) -10.8800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 73 and name N )
( segid="sbm2" and resid 73 and name HN ) -10.9800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 74 and name N )
( segid="sbm2" and resid 74 and name HN ) -9.4900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 75 and name N )
( segid="sbm2" and resid 75 and name HN ) -8.6200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 77 and name N )
( segid="sbm2" and resid 77 and name HN ) -11.5700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 79 and name N )
( segid="sbm2" and resid 79 and name HN ) -9.7900 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 89 and name N )
! ( segid="sbm2" and resid 89 and name HN ) 52.0000 48.0000
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 91 and name N )
! ( segid="sbm2" and resid 91 and name HN ) 50.4000 49.6000
!Residues transferred over from table 2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 4 and name N )
( segid="sbm1" and resid 4 and name HN ) -1.8400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 5 and name N )
( segid="sbm1" and resid 5 and name HN ) -6.5500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 6 and name N )
( segid="sbm1" and resid 6 and name HN ) -8.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 9 and name N )
( segid="sbm1" and resid 9 and name HN ) -9.6900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 12 and name N )
( segid="sbm1" and resid 12 and name HN ) -5.6000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 26 and name N )
( segid="sbm1" and resid 26 and name HN ) -4.79 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 69 and name N )
( segid="sbm1" and resid 69 and name HN ) 9.30 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 4 and name N )
( segid="sbm2" and resid 4 and name HN ) -1.8400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 5 and name N )
( segid="sbm2" and resid 5 and name HN ) -6.5500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 6 and name N )
( segid="sbm2" and resid 6 and name HN ) -8.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 9 and name N )
( segid="sbm2" and resid 9 and name HN ) -9.6900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 12 and name N )
( segid="sbm2" and resid 12 and name HN ) -5.6000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 26 and name N )
( segid="sbm2" and resid 26 and name HN ) -4.79 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 69 and name N )
( segid="sbm2" and resid 69 and name HN ) 9.30 0.2 0.2
!residues 4,5,6,9,12,26,69 were moved to #1 category on 6/9/98
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 1 and name N )
! ( segid="sbm1" and resid 1 and name HN ) 8.2000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 3 and name N )
( segid="sbm1" and resid 3 and name HN ) -7.600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 4 and name N )
! ( segid="sbm1" and resid 4 and name HN ) -1.8400 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 5 and name N )
! ( segid="sbm1" and resid 5 and name HN ) -6.5500 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 6 and name N )
! ( segid="sbm1" and resid 6 and name HN ) -8.9000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 9 and name N )
! ( segid="sbm1" and resid 9 and name HN ) -9.6900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 10 and name N )
( segid="sbm1" and resid 10 and name HN ) -7.000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 12 and name N )
! ( segid="sbm1" and resid 12 and name HN ) -5.6000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 13 and name N )
( segid="sbm1" and resid 13 and name HN ) -9.4300 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 14 and name N )
! ( segid="sbm1" and resid 14 and name HN ) -6.4000 0.2 0.2
!back in 980211, poor peak shape/very weak in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 15 and name N )
! ( segid="sbm1" and resid 15 and name HN ) -3.8200 0.2 0.2
!back in 980211, very poor peak shape and weak in LC
!back out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 20 and name N )
( segid="sbm1" and resid 20 and name HN ) -8.900 0.2 0.2
!back in 980205, out again 980206 b/c RAMA vio
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 25 and name N )
! ( segid="sbm1" and resid 25 and name HN ) 1.700 0.2 0.2
!back in 980205
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 26 and name N )
( segid="sbm1" and resid 26 and name HN ) -4.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 27 and name N )
( segid="sbm1" and resid 27 and name HN ) 2.1500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 36 and name N )
( segid="sbm1" and resid 36 and name HN ) 11.9000 0.2 0.2
!overlap with 11/13 could be a real problem here
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 39 and name N )
( segid="sbm1" and resid 39 and name HN ) 13.5000 0.2 0.2
!back in 980205
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 40 and name N )
! ( segid="sbm1" and resid 40 and name HN ) -0.9000 0.2 0.2
!back in 980205, out 980312
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 42 and name N )
( segid="sbm1" and resid 42 and name HN ) -8.8000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 45 and name N )
( segid="sbm1" and resid 45 and name HN ) 1.700 0.2 0.2
!back in 980205
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 46 and name N )
( segid="sbm1" and resid 46 and name HN ) -10.000 0.2 0.2
!back in 980205
!back out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 48 and name N )
( segid="sbm1" and resid 48 and name HN ) -1.4700 0.2 0.2
!back in 980211, poor pk shape/weak in LC
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 50 and name N )
( segid="sbm1" and resid 50 and name HN ) -10.3000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 51 and name N )
( segid="sbm1" and resid 51 and name HN ) -12.2000 0.2 0.2
!back in 980205, out 980311 b/c vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 56 and name N )
( segid="sbm1" and resid 56 and name HN ) -3.5000 0.2 0.2
!ovlps A9 in LC, causes RAMA vios, no b/c RAMA vios w/o it
! out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 59 and name N )
( segid="sbm1" and resid 59 and name HN ) -4.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 63 and name N )
( segid="sbm1" and resid 63 and name HN ) 5.6000 0.2 0.2
!back in 980205, out 980311 - talos vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 65 and name N )
( segid="sbm1" and resid 65 and name HN ) 10.060 0.2 0.2
!back in 980211
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 67 and name N )
( segid="sbm1" and resid 67 and name HN ) 11.5000 0.2 0.2
!back in 980205, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 69 and name N )
( segid="sbm1" and resid 69 and name HN ) 9.3000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 71 and name N )
! ( segid="sbm2" and resid 71 and name HN ) -6.3400 0.2 0.2
!back in 980211, ovlps 76 in LC
!out 980227
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 76 and name N )
! ( segid="sbm1" and resid 76 and name HN ) -8.0000 0.2 0.2
!overlap in LC data
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 80 and name N )
( segid="sbm1" and resid 80 and name HN ) -12.3300 0.2 0.2
!poor peak shape in both LC & iso, out 980312
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 83 and name N )
( segid="sbm1" and resid 83 and name HN ) -11.5000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 88 and name N )
! ( segid="sbm1" and resid 88 and name HN ) -3.2000 0.2 0.2
! wk peaks in LC, remove 980313 vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 90 and name N )
! ( segid="sbm1" and resid 90 and name HN ) 51.0500 48.9500
!second subunit
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 1 and name N )
! ( segid="sbm2" and resid 1 and name HN ) 54.1000 45.9000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 3 and name N )
( segid="sbm2" and resid 3 and name HN ) -7.600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 4 and name N )
! ( segid="sbm2" and resid 4 and name HN ) -1.8400 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 5 and name N )
! ( segid="sbm2" and resid 5 and name HN ) -6.5500 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 6 and name N )
! ( segid="sbm2" and resid 6 and name HN ) -8.9000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 9 and name N )
! ( segid="sbm2" and resid 9 and name HN ) -9.6900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 10 and name N )
( segid="sbm2" and resid 10 and name HN ) -7.000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 12 and name N )
! ( segid="sbm2" and resid 12 and name HN ) -5.6000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 13 and name N )
( segid="sbm2" and resid 13 and name HN ) -9.4300 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 14 and name N )
! ( segid="sbm2" and resid 14 and name HN ) -6.4000 0.2 0.2
!back in 980211, poor peak shape/very weak in LC, out 980312
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 15 and name N )
! ( segid="sbm2" and resid 15 and name HN ) -3.8200 0.2 0.2
!back in 980211, very poor peak shape and weak in LC
!back out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 20 and name N )
( segid="sbm2" and resid 20 and name HN ) -8.900 0.2 0.2
!back in 980205, out again 980206 b/c RAMA vio
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 25 and name N )
! ( segid="sbm2" and resid 25 and name HN ) 1.70 0.2 0.2
!back in 980205
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 26 and name N )
( segid="sbm2" and resid 26 and name HN ) -4.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 27 and name N )
( segid="sbm2" and resid 27 and name HN ) 2.1500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 36 and name N )
( segid="sbm2" and resid 36 and name HN ) 11.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 39 and name N )
( segid="sbm2" and resid 39 and name HN ) 13.500 0.2 0.2
!back in 980205
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 40 and name N )
! ( segid="sbm2" and resid 40 and name HN ) -0.9000 0.2 0.2
!back in 980205, out 980312
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 42 and name N )
( segid="sbm2" and resid 42 and name HN ) -8.800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 45 and name N )
( segid="sbm2" and resid 45 and name HN ) 1.700 0.2 0.2
!back in 980205
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 46 and name N )
( segid="sbm2" and resid 46 and name HN ) -10.00 0.2 0.2
!back in 980205
!back out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 48 and name N )
( segid="sbm2" and resid 48 and name HN ) -1.470 0.2 0.2
!back in 980211, poor pk shape/weak in LC
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 50 and name N )
( segid="sbm2" and resid 50 and name HN ) -10.300 0.2 0.2
!
! overlap with K24 for this peak DJW removed
!
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 51 and name N )
( segid="sbm2" and resid 51 and name HN ) -12.200 0.2 0.2
!back in 980205, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 56 and name N )
( segid="sbm2" and resid 56 and name HN ) -3.5000 0.2 0.2
!ovlps A9 in LC, causes RAMA vios, no b/c RAMA vios w/o it
! out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 59 and name N )
( segid="sbm2" and resid 59 and name HN ) -4.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 63 and name N )
( segid="sbm2" and resid 63 and name HN ) 5.600 0.2 0.2
!back in 980205, out 980312
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 65 and name N )
( segid="sbm2" and resid 65 and name HN ) 10.060 0.2 0.2
!back in 980211
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 67 and name N )
( segid="sbm2" and resid 67 and name HN ) 11.500 0.2 0.2
!back in 980205, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 69 and name N )
( segid="sbm2" and resid 69 and name HN ) 9.3000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 71 and name N )
! ( segid="sbm2" and resid 71 and name HN ) -6.3400 0.2 0.2
!back in 980211, ovlps 76 in LC
!out 980227
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 76 and name N )
! ( segid="sbm2" and resid 76 and name HN ) -8.0000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 80 and name N )
( segid="sbm2" and resid 80 and name HN ) -12.330 0.2 0.2
!poor peak shape in both LC & iso, out 980312
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 83 and name N )
( segid="sbm2" and resid 83 and name HN ) -11.500 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 88 and name N )
! ( segid="sbm2" and resid 88 and name HN ) -3.2000 0.2 0.2
! out 980313, wk pk in lc, vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 90 and name N )
! ( segid="sbm2" and resid 90 and name HN ) 51.0500 48.9500
!This is a test file
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 1 and name CA )
! ( segid="sbm1" and resid 1 and name HA ) 57.6900 42.3100
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 8 and name CA )
( segid="sbm1" and resid 8 and name HA ) 3.7800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 9 and name CA )
( segid="sbm1" and resid 9 and name HA ) -2.5700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 14 and name CA )
( segid="sbm1" and resid 14 and name HA ) -3.4300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 16 and name CA )
( segid="sbm1" and resid 16 and name HA ) -8.6600 0.2 0.2
!GLY
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 19 and name CA )
( segid="sbm1" and resid 19 and name HA# ) 28.4000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 20 and name CA )
( segid="sbm1" and resid 20 and name HA ) 20.25 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 21 and name CA )
( segid="sbm1" and resid 21 and name HA ) -14.87 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 22 and name CA )
( segid="sbm1" and resid 22 and name HA# ) -1.16 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 24 and name CA )
! ( segid="sbm1" and resid 24 and name HA ) -5.62 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 25 and name CA )
! ( segid="sbm1" and resid 25 and name HA ) 15.63 0.2 0.2
!residues 22-25 out since this region is flexible based on Keith's data (DJW removed)
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 26 and name CA )
( segid="sbm1" and resid 26 and name HA ) -17.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 27 and name CA )
( segid="sbm1" and resid 27 and name HA ) -4.6000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 28 and name CA )
( segid="sbm1" and resid 28 and name HA ) 26.9200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 29 and name CA )
( segid="sbm1" and resid 29 and name HA ) -4.05 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 31 and name CA )
( segid="sbm1" and resid 31 and name HA ) 7.7200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 32 and name CA )
( segid="sbm1" and resid 32 and name HA ) 24.3800 0.2 0.2
!use ave of PIPP and nmrD values - was 24.68
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 33 and name CA )
( segid="sbm1" and resid 33 and name HA ) -22.2900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 34 and name CA )
( segid="sbm1" and resid 34 and name HA ) -15.7200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 35 and name CA )
( segid="sbm1" and resid 35 and name HA ) 31.2500 0.2 0.2
!used ave of nmrD and PIPP - PIPP = 31.95
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 36 and name CA )
( segid="sbm1" and resid 36 and name HA ) -0.9600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 38 and name CA )
( segid="sbm1" and resid 38 and name HA ) -5.4300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 48 and name CA )
( segid="sbm1" and resid 48 and name HA ) 2.61 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 49 and name CA )
( segid="sbm1" and resid 49 and name HA ) -15.84 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 50 and name CA )
! ( segid="sbm1" and resid 50 and name HA ) 5.50 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 51 and name CA )
! ( segid="sbm1" and resid 51 and name HA ) -13.27 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 52 and name CA )
( segid="sbm1" and resid 52 and name HA ) 29.5700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 53 and name CA )
( segid="sbm1" and resid 53 and name HA ) -15.4800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 54 and name CA )
( segid="sbm1" and resid 54 and name HA ) 2.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 55 and name CA )
( segid="sbm1" and resid 55 and name HA ) 11.5600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 56 and name CA )
( segid="sbm1" and resid 56 and name HA ) 2.8300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 57 and name CA )
( segid="sbm1" and resid 57 and name HA ) -9.2900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 58 and name CA )
( segid="sbm1" and resid 58 and name HA ) -14.9300 0.2 0.2
!checked it 980125 - OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 59 and name CA )
( segid="sbm1" and resid 59 and name HA ) 31.5600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 60 and name CA )
( segid="sbm1" and resid 60 and name HA ) -12.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 62 and name CA )
( segid="sbm1" and resid 62 and name HA ) -6.71 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 63 and name CA )
( segid="sbm1" and resid 63 and name HA ) 4.67 0.2 0.2
!checked it 980125 - OK
!GLY
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 64 and name CA )
( segid="sbm1" and resid 64 and name HA# ) -6.54 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 65 and name CA )
( segid="sbm1" and resid 65 and name HA ) 30.94 0.2 0.2
!GLY
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 66 and name CA )
( segid="sbm1" and resid 66 and name HA# ) -12.09 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 70 and name CA )
( segid="sbm1" and resid 70 and name HA ) 3.3700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 71 and name CA )
( segid="sbm1" and resid 71 and name HA ) 7.6900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 72 and name CA )
( segid="sbm1" and resid 72 and name HA ) -8.3500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 73 and name CA )
( segid="sbm1" and resid 73 and name HA ) -10.5200 0.2 0.2
!checked it 980125 - OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 74 and name CA )
( segid="sbm1" and resid 74 and name HA ) 25.3300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 75 and name CA )
( segid="sbm1" and resid 75 and name HA ) -18.5400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 79 and name CA )
( segid="sbm1" and resid 79 and name HA ) -15.5900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 80 and name CA )
( segid="sbm1" and resid 80 and name HA ) -0.54 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 88 and name CA )
( segid="sbm1" and resid 88 and name HA ) -1.47 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 89 and name CA )
! ( segid="sbm1" and resid 89 and name HA ) 0.7800 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 90 and name CA )
! ( segid="sbm1" and resid 90 and name HA ) 53.8100 46.1900
!SECOND SUBUNIT
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 1 and name CA )
! ( segid="sbm2" and resid 1 and name HA ) 57.6900 42.3100
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 8 and name CA )
( segid="sbm2" and resid 8 and name HA ) 3.7800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 9 and name CA )
( segid="sbm2" and resid 9 and name HA ) -2.5700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 14 and name CA )
( segid="sbm2" and resid 14 and name HA ) -3.4300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 16 and name CA )
( segid="sbm2" and resid 16 and name HA ) -8.6600 0.2 0.2
!GLY
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 19 and name CA )
( segid="sbm2" and resid 19 and name HA# ) 28.400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 20 and name CA )
( segid="sbm2" and resid 20 and name HA ) 20.2500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 21 and name CA )
( segid="sbm2" and resid 21 and name HA ) -14.8700 0.2 0.2
!GLY
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 22 and name CA )
( segid="sbm2" and resid 22 and name HA# ) -1.1600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 24 and name CA )
! ( segid="sbm2" and resid 24 and name HA ) -5.6200 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 25 and name CA )
! ( segid="sbm2" and resid 25 and name HA ) 15.6300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 26 and name CA )
( segid="sbm2" and resid 26 and name HA ) -17.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 27 and name CA )
( segid="sbm2" and resid 27 and name HA ) -4.6000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 28 and name CA )
( segid="sbm2" and resid 28 and name HA ) 26.9200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 29 and name CA )
( segid="sbm2" and resid 29 and name HA ) -4.0500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 31 and name CA )
( segid="sbm2" and resid 31 and name HA ) 7.7200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 32 and name CA )
( segid="sbm2" and resid 32 and name HA ) 24.3800 0.2 0.2
!use ave of PIPP and nmrD values - was 24.68
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 33 and name CA )
( segid="sbm2" and resid 33 and name HA ) -22.2900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 34 and name CA )
( segid="sbm2" and resid 34 and name HA ) -15.7200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 35 and name CA )
( segid="sbm2" and resid 35 and name HA ) 31.2500 0.2 0.2
!used ave of nmrD and PIPP - PIPP = 31.95
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 36 and name CA )
( segid="sbm2" and resid 36 and name HA ) -0.9600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 38 and name CA )
( segid="sbm2" and resid 38 and name HA ) -5.4300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 48 and name CA )
( segid="sbm2" and resid 48 and name HA ) 2.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 49 and name CA )
( segid="sbm2" and resid 49 and name HA ) -15.8400 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 50 and name CA )
! ( segid="sbm2" and resid 50 and name HA ) 5.5000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 51 and name CA )
! ( segid="sbm2" and resid 51 and name HA ) -13.2700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 52 and name CA )
( segid="sbm2" and resid 52 and name HA ) 29.5700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 53 and name CA )
( segid="sbm2" and resid 53 and name HA ) -15.4800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 54 and name CA )
( segid="sbm2" and resid 54 and name HA ) 2.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 55 and name CA )
( segid="sbm2" and resid 55 and name HA ) 11.5600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 56 and name CA )
( segid="sbm2" and resid 56 and name HA ) 2.8300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 57 and name CA )
( segid="sbm2" and resid 57 and name HA ) -9.2900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 58 and name CA )
( segid="sbm2" and resid 58 and name HA ) -14.9300 0.2 0.2
!checked it 980125 - OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 59 and name CA )
( segid="sbm2" and resid 59 and name HA ) 31.5600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 60 and name CA )
( segid="sbm2" and resid 60 and name HA ) -12.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 62 and name CA )
( segid="sbm2" and resid 62 and name HA ) -6.7100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 63 and name CA )
! ( segid="sbm2" and resid 63 and name HA ) 4.6500 0.2 0.2
!checked it 980125 - OK
!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 64 and name CA )
! ( segid="sbm2" and resid 64 and name HA# ) -6.5400 0.2 0.2
!In flexible region w/o Ca (DJW removed)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 65 and name CA )
! ( segid="sbm2" and resid 65 and name HA ) 30.9400 0.2 0.2
!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 66 and name CA )
! ( segid="sbm2" and resid 66 and name HA# ) -12.0900 0.2 0.2
!
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 70 and name CA )
( segid="sbm2" and resid 70 and name HA ) 3.3700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 71 and name CA )
( segid="sbm2" and resid 71 and name HA ) 7.6900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 72 and name CA )
( segid="sbm2" and resid 72 and name HA ) -8.3500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 73 and name CA )
( segid="sbm2" and resid 73 and name HA ) -10.5200 0.2 0.2
!checked it 980125 - OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 74 and name CA )
( segid="sbm2" and resid 74 and name HA ) 25.3300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 75 and name CA )
( segid="sbm2" and resid 75 and name HA ) -18.5400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 79 and name CA )
( segid="sbm2" and resid 79 and name HA ) -15.5900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 80 and name CA )
( segid="sbm2" and resid 80 and name HA ) -0.5400 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 88 and name CA )
! ( segid="sbm2" and resid 88 and name HA ) -50.7350 49.2650 ! -1.4700 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 89 and name CA )
! ( segid="sbm2" and resid 89 and name HA ) 0.7800 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 90 and name CA )
! ( segid="sbm2" and resid 90 and name HA ) 53.8100 46.1900 ! 7.6200 0.2 0.2
!residues from the 2nd tier that are now 1st tier (6/9/98)
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 30 and name CA )
( segid="sbm1" and resid 30 and name HA ) -26.0000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 41 and name CA )
( segid="sbm1" and resid 41 and name HA ) 22.1500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 68 and name CA )
( segid="sbm1" and resid 68 and name HA ) 22.5300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 76 and name CA )
( segid="sbm1" and resid 76 and name HA ) -0.0100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 30 and name CA )
( segid="sbm2" and resid 30 and name HA ) -26.0000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 41 and name CA )
( segid="sbm2" and resid 41 and name HA ) 22.1500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 68 and name CA )
( segid="sbm2" and resid 68 and name HA ) 22.5300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 76 and name CA )
( segid="sbm2" and resid 76 and name HA ) -0.0100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 0 and name CA )
! ( segid="sbm1" and resid 0 and name HA ) 55.8600 44.1400 !11.7200 0.2 0.2
!S1a gives 13.24, S1b gives 10.20, ave = 11.72
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 2 and name CA )
! ( segid="sbm1" and resid 2 and name HA ) 52.6600 47.3400 !7.5600 0.2 0.2
!ave of 3a=5.32 and 3b=9.8 I took the lower one for the limit setting (5.32)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 3 and name CA )
! ( segid="sbm1" and resid 3 and name HA ) -55.9700 44.0300 !-11.94 0.2 0.2
!pks for 4b too wk in LC - use 4a only - changed from 15.0 acd
!out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 4 and name CA )
( segid="sbm1" and resid 4 and name HA ) 30.9700 0.2 0.2
!viol/amb - 3 sets pks give different values
!out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 5 and name CA )
( segid="sbm1" and resid 5 and name HA ) -23.7000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 6 and name CA )
( segid="sbm1" and resid 6 and name HA ) 3.4700 0.2 0.2
!slight ovlp w/ 38HN (37CaHa)
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 10 and name CA )
( segid="sbm1" and resid 10 and name HA ) -16.32 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 10 and name CA )
( segid="sbm2" and resid 10 and name HA ) -16.32 0.2 0.2
!very weak peak, should probably remove later
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 11 and name CA )
( segid="sbm1" and resid 11 and name HA ) 32.7000 0.2 0.2
!AMB - upfield pk in LC ovlped - out 980227
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 12 and name CA )
( segid="sbm1" and resid 12 and name HA ) -25.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 13 and name CA )
( segid="sbm1" and resid 13 and name HA ) 4.7000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 30 and name CA )
! ( segid="sbm1" and resid 30 and name HA ) -26.0000 0.2 0.2
!peak wk and poor shape proton shift off by 6 Hz when top and bottom pk compared
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 37 and name CA )
( segid="sbm1" and resid 37 and name HA ) -29.5100 0.2 0.2
!slight ovlp with 7HN (6CaHa)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 39 and name CA )
! ( segid="sbm1" and resid 39 and name HA ) 68.6650 31.3350 !37.3300 0.2 0.2
!remove b/c larege vios, back in 980211, back out 980227
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 40 and name CA )
! ( segid="sbm1" and resid 40 and name HA ) 7.8000 0.2 0.2
!amb assignment for 3 multiples of S41
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 41 and name CA )
! ( segid="sbm1" and resid 41 and name HA ) 22.1500 0.2 0.2
!moved to 1st tier
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 44 and name CA )
! ( segid="sbm1" and resid 44 and name HA ) 58.0800 41.9200 !16.1600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 45 and name CA )
! ( segid="sbm1" and resid 45 and name HA ) -51.975 48.025 !-3.9500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 67 and name CA )
( segid="sbm1" and resid 67 and name HA ) 15.2000 0.2 0.2
!wk peak in LC - out 031198
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 68 and name CA )
! ( segid="sbm1" and resid 68 and name HA ) 22.5300 0.2 0.2
!very wk & poor pk shape in LC; but still ok and moved to 1st tier
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 69 and name CA )
! ( segid="sbm1" and resid 69 and name HA ) -52.1400 47.8600 !-4.2800 0.2 0.2
!wk and poor pk shape in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 76 and name CA )
! ( segid="sbm1" and resid 76 and name HA ) -0.0100 0.2 0.2
!wk and poor pk shape in LC; also 8Hz diff in proton peaks here
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 77 and name CA )
! ( segid="sbm1" and resid 77 and name HA ) -10.0300 0.2 0.2
!vio - pks max at different planes and slightly ovlped in LC
!back in 980211, back out 980227
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 0 and name CA )
! ( segid="sbm2" and resid 0 and name HA ) 55.8600 44.1400
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 2 and name CA )
! ( segid="sbm2" and resid 2 and name HA ) 52.6600 47.3400
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 3 and name CA )
! ( segid="sbm2" and resid 3 and name HA ) -55.9700 44.0300 ! -11.94 0.2 0.2
!pks for 4b too wk in LC - use 4a only - changed from 15.0 acd
!out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 4 and name CA )
( segid="sbm2" and resid 4 and name HA ) 30.9700 0.2 0.2
!viol/amb - 3 sets pks give different values
!out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 5 and name CA )
( segid="sbm2" and resid 5 and name HA ) -23.7000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 6 and name CA )
( segid="sbm2" and resid 6 and name HA ) 3.4700 0.2 0.2
!slight ovlp w/ 38HN (37CaHa)
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 11 and name CA )
( segid="sbm2" and resid 11 and name HA ) 32.7000 0.2 0.2
!AMB - upfield pk in LC ovlped - out 980227
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 12 and name CA )
( segid="sbm2" and resid 12 and name HA ) -25.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 13 and name CA )
( segid="sbm2" and resid 13 and name HA ) 4.7000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 30 and name CA )
! ( segid="sbm2" and resid 30 and name HA ) -26.0000 0.2 0.2
!peak wk and poor shape
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 37 and name CA )
( segid="sbm2" and resid 37 and name HA ) -29.5100 0.2 0.2
!slight ovlp with 7HN (6CaHa)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 39 and name CA )
! ( segid="sbm2" and resid 39 and name HA ) 68.6650 31.3350 !37.3300 0.2 0.2
!remove b/c larege vios, back in 980211, back out 980227
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 40 and name CA )
! ( segid="sbm2" and resid 40 and name HA ) 7.8000 0.2 0.2
!amb assignment for 3 multiples of S41
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 41 and name CA )
! ( segid="sbm2" and resid 41 and name HA ) 22.1500 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 44 and name CA )
! ( segid="sbm2" and resid 44 and name HA ) 58.0800 41.9200 !16.1600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 45 and name CA )
! ( segid="sbm2" and resid 45 and name HA ) -51.9750 48.0250 !-3.9500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 67 and name CA )
( segid="sbm2" and resid 67 and name HA ) 15.2000 0.2 0.2
!wk peak in LC - out 031198
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 68 and name CA )
! ( segid="sbm2" and resid 68 and name HA ) 22.5300 0.2 0.2
!very wk & poor pk shape in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 69 and name CA )
! ( segid="sbm2" and resid 69 and name HA ) -52.1400 47.8600 !-4.2800 0.2 0.2
!wk and poor pk shape in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 76 and name CA )
! ( segid="sbm2" and resid 76 and name HA ) -0.0100 0.2 0.2
!wk and poor pk shape in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 77 and name CA )
! ( segid="sbm2" and resid 77 and name HA ) -10.0300 0.2 0.2
!vio - pks max at different planes and slightly ovlped in LC
!back in 980211, back out 980227
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 78 and name CA )
! ( segid="sbm2" and resid 78 and name HA ) 27.8200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 1 and name CA )
( segid="sbm1" and resid 1 and name HA ) 61.6900 50 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 8 and name CA )
! ( segid="sbm1" and resid 8 and name HA ) 3.7800 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 9 and name CA )
! ( segid="sbm1" and resid 9 and name HA ) -2.5700 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 14 and name CA )
! ( segid="sbm1" and resid 14 and name HA ) -3.4300 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 16 and name CA )
! ( segid="sbm1" and resid 16 and name HA ) -8.6600 0.2 0.2
!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 19 and name CA )
! ( segid="sbm1" and resid 19 and name HA# ) 28.4000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 20 and name CA )
! ( segid="sbm1" and resid 20 and name HA ) 20.25 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 21 and name CA )
! ( segid="sbm1" and resid 21 and name HA ) -14.87 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 22 and name CA )
! ( segid="sbm1" and resid 22 and name HA# ) -1.16 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 24 and name CA )
( segid="sbm1" and resid 24 and name HA ) -55.62 0.2 50
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 25 and name CA )
( segid="sbm1" and resid 25 and name HA ) 65.63 50 0.2
!residues 22-25 out since this region is flexible based on Keith's data (DJW removed)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 26 and name CA )
! ( segid="sbm1" and resid 26 and name HA ) -17.1800 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 27 and name CA )
! ( segid="sbm1" and resid 27 and name HA ) -4.6000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 28 and name CA )
! ( segid="sbm1" and resid 28 and name HA ) 26.9200 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 29 and name CA )
! ( segid="sbm1" and resid 29 and name HA ) -4.05 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 31 and name CA )
! ( segid="sbm1" and resid 31 and name HA ) 7.7200 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 32 and name CA )
! ( segid="sbm1" and resid 32 and name HA ) 24.3800 0.2 0.2
!!use ave of PIPP and nmrD values - was 24.68
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 33 and name CA )
! ( segid="sbm1" and resid 33 and name HA ) -22.2900 0.2 0.2
!
!iassign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 34 and name CA )
! ( segid="sbm1" and resid 34 and name HA ) -15.7200 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 35 and name CA )
! ( segid="sbm1" and resid 35 and name HA ) 31.2500 0.2 0.2
!used ave of nmrD and PIPP - PIPP = 31.95
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 36 and name CA )
! ( segid="sbm1" and resid 36 and name HA ) -0.9600 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 38 and name CA )
! ( segid="sbm1" and resid 38 and name HA ) -5.4300 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 48 and name CA )
! ( segid="sbm1" and resid 48 and name HA ) 2.61 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 49 and name CA )
! ( segid="sbm1" and resid 49 and name HA ) -15.84 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 50 and name CA )
( segid="sbm1" and resid 50 and name HA ) 55.50 50 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 51 and name CA )
( segid="sbm1" and resid 51 and name HA ) -63.27 0.2 50
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 52 and name CA )
! ( segid="sbm1" and resid 52 and name HA ) 29.5700 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 53 and name CA )
! ( segid="sbm1" and resid 53 and name HA ) -15.4800 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 54 and name CA )
! ( segid="sbm1" and resid 54 and name HA ) 2.6100 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 55 and name CA )
! ( segid="sbm1" and resid 55 and name HA ) 11.5600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 56 and name CA )
! ( segid="sbm1" and resid 56 and name HA ) 2.8300 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 57 and name CA )
! ( segid="sbm1" and resid 57 and name HA ) -9.2900 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 58 and name CA )
! ( segid="sbm1" and resid 58 and name HA ) -14.9300 0.2 0.2
!checked it 980125 - OK
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 59 and name CA )
! ( segid="sbm1" and resid 59 and name HA ) 31.5600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 60 and name CA )
! ( segid="sbm1" and resid 60 and name HA ) -12.3400 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 62 and name CA )
! ( segid="sbm1" and resid 62 and name HA ) -56.71 0.2 50
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 63 and name CA )
! ( segid="sbm1" and resid 63 and name HA ) 54.67 50 0.2
!checked it 980125 - OK
!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 64 and name CA )
! ( segid="sbm1" and resid 64 and name HA# ) -56.54 0.2 50
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 65 and name CA )
! ( segid="sbm1" and resid 65 and name HA ) 80.94 50 0.2
!
!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 66 and name CA )
! ( segid="sbm1" and resid 66 and name HA# ) -62.09 0.2 50
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 70 and name CA )
! ( segid="sbm1" and resid 70 and name HA ) 3.3700 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 71 and name CA )
! ( segid="sbm1" and resid 71 and name HA ) 7.6900 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 72 and name CA )
! ( segid="sbm1" and resid 72 and name HA ) -8.3500 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 73 and name CA )
! ( segid="sbm1" and resid 73 and name HA ) -10.5200 0.2 0.2
!checked it 980125 - OK
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 74 and name CA )
! ( segid="sbm1" and resid 74 and name HA ) 25.3300 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 75 and name CA )
! ( segid="sbm1" and resid 75 and name HA ) -18.5400 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 79 and name CA )
! ( segid="sbm1" and resid 79 and name HA ) -15.5900 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 80 and name CA )
! ( segid="sbm1" and resid 80 and name HA ) -0.54 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 88 and name CA )
! ( segid="sbm1" and resid 88 and name HA ) -1.47 0.2 0.2
!
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 89 and name CA )
( segid="sbm1" and resid 89 and name HA ) 50.7800 50 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 90 and name CA )
( segid="sbm1" and resid 90 and name HA ) 57.62 50 0.2
!SECOND SUBUNIT
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 1 and name CA )
( segid="sbm2" and resid 1 and name HA ) 67.7 50 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 8 and name CA )
! ( segid="sbm2" and resid 8 and name HA ) 3.7800 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 9 and name CA )
! ( segid="sbm2" and resid 9 and name HA ) -2.5700 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 14 and name CA )
! ( segid="sbm2" and resid 14 and name HA ) -3.4300 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 16 and name CA )
! ( segid="sbm2" and resid 16 and name HA ) -8.6600 0.2 0.2
!
!!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 19 and name CA )
! ( segid="sbm2" and resid 19 and name HA# ) 28.400 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 20 and name CA )
! ( segid="sbm2" and resid 20 and name HA ) 20.2500 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 21 and name CA )
! ( segid="sbm2" and resid 21 and name HA ) -14.8700 0.2 0.2
!
!!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 22 and name CA )
! ( segid="sbm2" and resid 22 and name HA# ) -1.1600 0.2 0.2
!
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 24 and name CA )
( segid="sbm2" and resid 24 and name HA ) -55.6200 0.2 50
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 25 and name CA )
( segid="sbm2" and resid 25 and name HA ) 65.6300 50 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 26 and name CA )
! ( segid="sbm2" and resid 26 and name HA ) -17.1800 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 27 and name CA )
! ( segid="sbm2" and resid 27 and name HA ) -4.6000 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 28 and name CA )
! ( segid="sbm2" and resid 28 and name HA ) 26.9200 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 29 and name CA )
! ( segid="sbm2" and resid 29 and name HA ) -4.0500 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 31 and name CA )
! ( segid="sbm2" and resid 31 and name HA ) 7.7200 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 32 and name CA )
! ( segid="sbm2" and resid 32 and name HA ) 24.3800 0.2 0.2
!!use ave of PIPP and nmrD values - was 24.68
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 33 and name CA )
! ( segid="sbm2" and resid 33 and name HA ) -22.2900 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 34 and name CA )
! ( segid="sbm2" and resid 34 and name HA ) -15.7200 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 35 and name CA )
! ( segid="sbm2" and resid 35 and name HA ) 31.2500 0.2 0.2
!!used ave of nmrD and PIPP - PIPP = 31.95
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 36 and name CA )
! ( segid="sbm2" and resid 36 and name HA ) -0.9600 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 38 and name CA )
! ( segid="sbm2" and resid 38 and name HA ) -5.4300 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 48 and name CA )
! ( segid="sbm2" and resid 48 and name HA ) 2.6100 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 49 and name CA )
! ( segid="sbm2" and resid 49 and name HA ) -15.8400 0.2 0.2
!
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 50 and name CA )
( segid="sbm2" and resid 50 and name HA ) 55.5000 50 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 51 and name CA )
( segid="sbm2" and resid 51 and name HA ) -63.2700 0.2 50
!assign ( resid 500 and name OO )
!! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 52 and name CA )
! ( segid="sbm2" and resid 52 and name HA ) 29.5700 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 53 and name CA )
! ( segid="sbm2" and resid 53 and name HA ) -15.4800 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 54 and name CA )
! ( segid="sbm2" and resid 54 and name HA ) 2.6100 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 55 and name CA )
! ( segid="sbm2" and resid 55 and name HA ) 11.5600 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 56 and name CA )
! ( segid="sbm2" and resid 56 and name HA ) 2.8300 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 57 and name CA )
! ( segid="sbm2" and resid 57 and name HA ) -9.2900 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 58 and name CA )
! ( segid="sbm2" and resid 58 and name HA ) -14.9300 0.2 0.2
!!checked it 980125 - OK
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 59 and name CA )
! ( segid="sbm2" and resid 59 and name HA ) 31.5600 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 60 and name CA )
! ( segid="sbm2" and resid 60 and name HA ) -12.3400 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 62 and name CA )
! ( segid="sbm2" and resid 62 and name HA ) -56.7100 0.2 50
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 63 and name CA )
! ( segid="sbm2" and resid 63 and name HA ) 54.6500 50 0.2
!checked it 980125 - OK
!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 64 and name CA )
! ( segid="sbm2" and resid 64 and name HA# ) -56.5400 0.2 50
!In flexible region w/o Ca (DJW removed)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 65 and name CA )
! ( segid="sbm2" and resid 65 and name HA ) 80.9400 50 0.2
!
!!GLY
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 66 and name CA )
! ( segid="sbm2" and resid 66 and name HA# ) -62.0900 0.2 50
!!
!!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 70 and name CA )
! ( segid="sbm2" and resid 70 and name HA ) 3.3700 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 71 and name CA )
! ( segid="sbm2" and resid 71 and name HA ) 7.6900 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 72 and name CA )
! ( segid="sbm2" and resid 72 and name HA ) -8.3500 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 73 and name CA )
! ( segid="sbm2" and resid 73 and name HA ) -10.5200 0.2 0.2
!checked it 980125 - OK
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 74 and name CA )
! ( segid="sbm2" and resid 74 and name HA ) 25.3300 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 75 and name CA )
! ( segid="sbm2" and resid 75 and name HA ) -18.5400 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 79 and name CA )
! ( segid="sbm2" and resid 79 and name HA ) -15.5900 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 80 and name CA )
! ( segid="sbm2" and resid 80 and name HA ) -0.5400 0.2 0.2
!
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 88 and name CA )
( segid="sbm2" and resid 88 and name HA ) -51.4700 0.2 50
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 89 and name CA )
! ( segid="sbm2" and resid 89 and name HA ) 50.78
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 90 and name CA )
( segid="sbm2" and resid 90 and name HA ) 57.6200 50 0.2
!residues from the 2nd tier that are now 1st tier (6/9/98)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 30 and name CA )
! ( segid="sbm1" and resid 30 and name HA ) -26.0000 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 41 and name CA )
! ( segid="sbm1" and resid 41 and name HA ) 22.1500 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 68 and name CA )
! ( segid="sbm1" and resid 68 and name HA ) 22.5300 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 76 and name CA )
! ( segid="sbm1" and resid 76 and name HA ) -0.0100 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 30 and name CA )
! ( segid="sbm2" and resid 30 and name HA ) -26.0000 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 41 and name CA )
! ( segid="sbm2" and resid 41 and name HA ) 22.1500 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 68 and name CA )
! ( segid="sbm2" and resid 68 and name HA ) 22.5300 0.2 0.2
!
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 76 and name CA )
! ( segid="sbm2" and resid 76 and name HA ) -0.0100 0.2 0.2
!
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 6 and name C )
( segid="sbm1" and resid 6 and name CA ) 1.7300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 6 and name C )
( segid="sbm2" and resid 6 and name CA ) 1.7300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 15 and name C )
( segid="sbm1" and resid 15 and name CA ) 0.0500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 15 and name C )
( segid="sbm2" and resid 15 and name CA ) 0.0500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 16 and name C )
( segid="sbm1" and resid 16 and name CA ) 0.8200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 16 and name C )
( segid="sbm2" and resid 16 and name CA ) 0.8200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 19 and name C )
( segid="sbm1" and resid 19 and name CA ) -1.2000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 19 and name C )
( segid="sbm2" and resid 19 and name CA ) -1.2000 0.2 0.2
!checked 980125 - looks OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 20 and name C )
( segid="sbm1" and resid 20 and name CA ) -0.4900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 20 and name C )
( segid="sbm2" and resid 20 and name CA ) -0.4900 0.2 0.2
! overlap with 37 in hnco is somewhat problematic
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 21 and name C )
( segid="sbm1" and resid 21 and name CA ) 0.5300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 21 and name C )
( segid="sbm2" and resid 21 and name CA ) 0.5300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 22 and name C )
( segid="sbm1" and resid 22 and name CA ) -1.0500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 22 and name C )
( segid="sbm2" and resid 22 and name CA ) -1.0500 0.2 0.2
!checked 980125 - looks OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 24 and name C )
( segid="sbm1" and resid 24 and name CA ) -1.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 24 and name C )
( segid="sbm2" and resid 24 and name CA ) -1.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 25 and name C )
( segid="sbm1" and resid 25 and name CA ) 0.2300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 25 and name C )
( segid="sbm2" and resid 25 and name CA ) 0.2300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 26 and name C )
( segid="sbm1" and resid 26 and name CA ) -0.1700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 26 and name C )
( segid="sbm2" and resid 26 and name CA ) -0.1700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 27 and name C )
( segid="sbm1" and resid 27 and name CA ) 1.7200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 27 and name C )
( segid="sbm2" and resid 27 and name CA ) 1.7200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 28 and name C )
( segid="sbm1" and resid 28 and name CA ) -3.5500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 28 and name C )
( segid="sbm2" and resid 28 and name CA ) -3.5500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 30 and name C )
( segid="sbm1" and resid 30 and name CA ) 3.6300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 30 and name C )
( segid="sbm2" and resid 30 and name CA ) 3.6300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 31 and name C )
( segid="sbm1" and resid 31 and name CA ) -1.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 31 and name C )
( segid="sbm2" and resid 31 and name CA ) -1.3400 0.2 0.2
!overlap in LC to some degree for 31 in hnco
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 32 and name C )
( segid="sbm1" and resid 32 and name CA ) -1.2200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 32 and name C )
( segid="sbm2" and resid 32 and name CA ) -1.2200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 33 and name C )
( segid="sbm1" and resid 33 and name CA ) 3.2500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 33 and name C )
( segid="sbm2" and resid 33 and name CA ) 3.2500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 34 and name C )
( segid="sbm1" and resid 34 and name CA ) 0.4000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 34 and name C )
( segid="sbm2" and resid 34 and name CA ) 0.4000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 36 and name C )
( segid="sbm1" and resid 36 and name CA ) 1.1100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 36 and name C )
( segid="sbm2" and resid 36 and name CA ) 1.1100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 37 and name C )
( segid="sbm1" and resid 37 and name CA ) 3.3000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 37 and name C )
( segid="sbm2" and resid 37 and name CA ) 3.3000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 38 and name C )
( segid="sbm1" and resid 38 and name CA ) -0.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 38 and name C )
( segid="sbm2" and resid 38 and name CA ) -0.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 49 and name C )
( segid="sbm1" and resid 49 and name CA ) -1.4700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 49 and name C )
( segid="sbm2" and resid 49 and name CA ) -1.4700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 50 and name C )
( segid="sbm1" and resid 50 and name CA ) 2.0400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 50 and name C )
( segid="sbm2" and resid 50 and name CA ) 2.0400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 51 and name C )
( segid="sbm1" and resid 51 and name CA ) -1.7600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 51 and name C )
( segid="sbm2" and resid 51 and name CA ) -1.7600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 52 and name C )
( segid="sbm1" and resid 52 and name CA ) -1.1900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 52 and name C )
( segid="sbm2" and resid 52 and name CA ) -1.1900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 53 and name C )
( segid="sbm1" and resid 53 and name CA ) 0.5800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 53 and name C )
( segid="sbm2" and resid 53 and name CA ) 0.5800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 54 and name C )
( segid="sbm1" and resid 54 and name CA ) 0.0400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 54 and name C )
( segid="sbm2" and resid 54 and name CA ) 0.0400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 55 and name C )
( segid="sbm1" and resid 55 and name CA ) -1.6600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 55 and name C )
( segid="sbm2" and resid 55 and name CA ) -1.6600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 56 and name C )
( segid="sbm1" and resid 56 and name CA ) -1.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 56 and name C )
( segid="sbm2" and resid 56 and name CA ) -1.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 57 and name C )
( segid="sbm1" and resid 57 and name CA ) 2.1100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 57 and name C )
( segid="sbm2" and resid 57 and name CA ) 2.1100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 58 and name C )
( segid="sbm1" and resid 58 and name CA ) -1.2000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 58 and name C )
( segid="sbm2" and resid 58 and name CA ) -1.2000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 59 and name C )
! ( segid="sbm1" and resid 59 and name CA ) -1.2300 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 59 and name C )
! ( segid="sbm2" and resid 59 and name CA ) -1.2300 0.2 0.2
! iso splitting quite low (51.2), out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 62 and name C )
( segid="sbm1" and resid 62 and name CA ) -2.0600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 62 and name C )
( segid="sbm2" and resid 62 and name CA ) -2.0600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 63 and name C )
( segid="sbm1" and resid 63 and name CA ) 2.3100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 63 and name C )
( segid="sbm2" and resid 63 and name CA ) 2.3100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 64 and name C )
( segid="sbm1" and resid 64 and name CA ) -2.1400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 64 and name C )
( segid="sbm2" and resid 64 and name CA ) -2.1400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 65 and name C )
( segid="sbm1" and resid 65 and name CA ) -0.4600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 65 and name C )
( segid="sbm2" and resid 65 and name CA ) -0.4600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 66 and name C )
( segid="sbm1" and resid 66 and name CA ) 2.7800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 66 and name C )
( segid="sbm2" and resid 66 and name CA ) 2.7800 0.2 0.2
! low iso value (51.1) makes it suspect, 66psi/67phi vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 67 and name C )
( segid="sbm1" and resid 67 and name CA ) -1.5600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 67 and name C )
( segid="sbm2" and resid 67 and name CA ) -1.5600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 70 and name C )
( segid="sbm1" and resid 70 and name CA ) -1.2300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 70 and name C )
( segid="sbm2" and resid 70 and name CA ) -1.2300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 71 and name C )
( segid="sbm1" and resid 71 and name CA ) -0.6600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 71 and name C )
( segid="sbm2" and resid 71 and name CA ) -0.6600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 72 and name C )
( segid="sbm1" and resid 72 and name CA ) 0.9900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 72 and name C )
( segid="sbm2" and resid 72 and name CA ) 0.9900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 73 and name C )
( segid="sbm1" and resid 73 and name CA ) -2.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 73 and name C )
( segid="sbm2" and resid 73 and name CA ) -2.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 74 and name C )
( segid="sbm1" and resid 74 and name CA ) -0.0100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 74 and name C )
( segid="sbm2" and resid 74 and name CA ) -0.0100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 77 and name C )
( segid="sbm1" and resid 77 and name CA ) -2.2000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 77 and name C )
( segid="sbm2" and resid 77 and name CA ) -2.2000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 78 and name C )
( segid="sbm1" and resid 78 and name CA ) -0.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 78 and name C )
( segid="sbm2" and resid 78 and name CA ) -0.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 79 and name C )
( segid="sbm1" and resid 79 and name CA ) 0.7700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 79 and name C )
( segid="sbm2" and resid 79 and name CA ) 0.7700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 80 and name C )
( segid="sbm1" and resid 80 and name CA ) 1.0800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 80 and name C )
( segid="sbm2" and resid 80 and name CA ) 1.0800 0.2 0.2
!from 2nd tier
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 4 and name C )
( segid="sbm1" and resid 4 and name CA ) -0.0700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 4 and name C )
( segid="sbm2" and resid 4 and name CA ) -0.0700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 9 and name C )
( segid="sbm1" and resid 9 and name CA ) 2.8100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 9 and name C )
( segid="sbm2" and resid 9 and name CA ) 2.8100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 13 and name C )
( segid="sbm1" and resid 13 and name CA ) 1.7600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 13 and name C )
( segid="sbm2" and resid 13 and name CA ) 1.7600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 39 and name C )
( segid="sbm1" and resid 39 and name CA ) -2.2400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 39 and name C )
( segid="sbm2" and resid 39 and name CA ) -2.2400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 40 and name C )
( segid="sbm1" and resid 40 and name CA ) -1.2700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 40 and name C )
( segid="sbm2" and resid 40 and name CA ) -1.2700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 0 and name C )
( segid="sbm1" and resid 0 and name CA ) -3.3400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 0 and name C )
( segid="sbm2" and resid 0 and name CA ) -3.3400 0.2 0.2
! out 980311 - vios,multiples
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 1 and name C )
( segid="sbm1" and resid 1 and name CA ) -0.8700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 1 and name C )
( segid="sbm2" and resid 1 and name CA ) -0.8700 0.2 0.2
!some ovlp of pks in iso
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 2 and name C )
( segid="sbm1" and resid 2 and name CA ) 1.3200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 2 and name C )
( segid="sbm2" and resid 2 and name CA ) 1.3200 0.2 0.2
!DJW removed
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 3 and name C )
( segid="sbm1" and resid 3 and name CA ) -1.8100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 3 and name C )
( segid="sbm2" and resid 3 and name CA ) -1.8100 0.2 0.2
!only 4a seen, 4b missing
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 4 and name C )
! ( segid="sbm1" and resid 4 and name CA ) -0.0700 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 4 and name C )
! ( segid="sbm2" and resid 4 and name CA ) -0.0700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 5 and name C )
( segid="sbm1" and resid 5 and name CA ) 0.420 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 5 and name C )
( segid="sbm2" and resid 5 and name CA ) 0.420 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 7 and name C )
( segid="sbm1" and resid 7 and name CA ) -1.6200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 7 and name C )
( segid="sbm2" and resid 7 and name CA ) -1.6200 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 8 and name C )
! ( segid="sbm1" and resid 8 and name CA ) -1.9100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 8 and name C )
! ( segid="sbm2" and resid 8 and name CA ) -1.9100 0.2 0.2
!poor peak shape in LC and iso - vios, back in 980211, out 980227 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 9 and name C )
! ( segid="sbm1" and resid 9 and name CA ) 2.8100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 9 and name C )
! ( segid="sbm2" and resid 9 and name CA ) 2.8100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 12 and name C )
( segid="sbm1" and resid 12 and name CA ) -0.1900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 12 and name C )
( segid="sbm2" and resid 12 and name CA ) -0.1900 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 13 and name C )
! ( segid="sbm1" and resid 13 and name CA ) 1.7600 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 13 and name C )
! ( segid="sbm2" and resid 13 and name CA ) 1.7600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 29 and name C )
( segid="sbm1" and resid 29 and name CA ) -0.6800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 29 and name C )
( segid="sbm2" and resid 29 and name CA ) -0.6800 0.2 0.2
!poor peak shape both LC & iso, back in 980211, out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 35 and name C )
( segid="sbm1" and resid 35 and name CA ) -2.1400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 35 and name C )
( segid="sbm2" and resid 35 and name CA ) -2.1400 0.2 0.2
!peaks ovlped in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 39 and name C )
! ( segid="sbm1" and resid 39 and name CA ) -2.2400 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 39 and name C )
! ( segid="sbm2" and resid 39 and name CA ) -2.2400 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 40 and name C )
! ( segid="sbm1" and resid 40 and name CA ) -1.2700 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 40 and name C )
! ( segid="sbm2" and resid 40 and name CA ) -1.2700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 41 and name C )
( segid="sbm1" and resid 41 and name CA ) -1.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 41 and name C )
( segid="sbm2" and resid 41 and name CA ) -1.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 43 and name C )
( segid="sbm1" and resid 43 and name CA ) -1.4900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 43 and name C )
( segid="sbm2" and resid 43 and name CA ) -1.4900 0.2 0.2
!amb - only 1/3 pks for 44 in LC data and its a poor pk, back in 980212
!out 980227 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 44 and name C )
! ( segid="sbm1" and resid 44 and name CA ) -2.8800 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 44 and name C )
! ( segid="sbm2" and resid 44 and name CA ) -2.8800 0.2 0.2
! out 980311, poor peak shape both - multiples, vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 45 and name C )
( segid="sbm1" and resid 45 and name CA ) -1.1500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 45 and name C )
( segid="sbm2" and resid 45 and name CA ) -1.1500 0.2 0.2
! value from 46e(LC)-46def(iso)
!amb assign ( resid 500 and name OO )
!amb ( resid 500 and name Z )
!amb ( resid 500 and name X )
!amb ( resid 500 and name Y )
!amb ( segid="sbm1" and resid 48 and name C )
!amb ( segid="sbm1" and resid 48 and name CA ) 4.1900 0.2 0.2
!amb assign ( resid 500 and name OO )
!amb ( resid 500 and name Z )
!amb ( resid 500 and name X )
!amb ( resid 500 and name Y )
!amb ( segid="sbm2" and resid 48 and name C )
!amb ( segid="sbm2" and resid 48 and name CA ) 4.1900 0.2 0.2
!amb lower peak ovlped in iso data
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 59 and name C )
( segid="sbm1" and resid 59 and name CA ) -1.2300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 59 and name C )
( segid="sbm2" and resid 59 and name CA ) -1.2300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 60 and name C )
( segid="sbm1" and resid 60 and name CA ) -1.2400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 60 and name C )
( segid="sbm2" and resid 60 and name CA ) -1.2400 0.2 0.2
! 1.35 with PIPP and 1.12 with nmrDraw - ave = 1.24, LC pk ovlped
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 75 and name C )
( segid="sbm1" and resid 75 and name CA ) -1.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 75 and name C )
( segid="sbm2" and resid 75 and name CA ) -1.6100 0.2 0.2
! weak peak in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 76 and name C )
! ( segid="sbm1" and resid 76 and name CA ) 4.1900 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 76 and name C )
! ( segid="sbm2" and resid 76 and name CA ) 4.1900 0.2 0.2
!amb - 77 ovlped in both LC and iso, dont use
! assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 82 and name C )
! ( segid="sbm1" and resid 82 and name CA ) -4.2300 0.2 0.2
! assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 82 and name C )
! ( segid="sbm2" and resid 82 and name CA ) -4.2300 0.2 0.2
! - very weak pks in LC, and amb, bad peak in iso
! assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 87 and name C )
! ( segid="sbm1" and resid 87 and name CA ) 3.1500 0.2 0.2
! assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 87 and name C )
! ( segid="sbm2" and resid 87 and name CA ) 3.1500 0.2 0.2
!amb - poor peak shape and quite weak in LC and iso
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 88 and name C )
( segid="sbm1" and resid 88 and name CA ) 0.2600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 88 and name C )
( segid="sbm2" and resid 88 and name CA ) 0.2600 0.2 0.2
!amb - poor peak shape in LC, low spiltting in iso (51.2), some vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 89 and name C )
( segid="sbm1" and resid 89 and name CA ) -0.3900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 89 and name C )
( segid="sbm2" and resid 89 and name CA ) -0.3900 0.2 0.2
! - very poor pk in iso
! out 980227 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 90 and name C )
( segid="sbm1" and resid 90 and name CA ) -0.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 90 and name C )
( segid="sbm2" and resid 90 and name CA ) -0.7900 0.2 0.2
!poor peak shape LC & iso, and two LC peaks max at different planes
!this is a test table
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 1 and name C )
! ( segid="sbm1" and resid 2 and name HN ) -3.8800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 16 and name C )
( segid="sbm1" and resid 17 and name HN ) -0.0300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 18 and name C )
( segid="sbm1" and resid 19 and name HN ) 3.0800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 21 and name C )
( segid="sbm1" and resid 22 and name HN ) -3.8900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 25 and name C )
( segid="sbm1" and resid 26 and name HN ) -1.9000 0.2 0.2
!nmrDraw= -1.90, PIPP= -2.51
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 28 and name C )
( segid="sbm1" and resid 29 and name HN ) 4.8600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 30 and name C )
( segid="sbm1" and resid 31 and name HN ) -2.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 33 and name C )
( segid="sbm1" and resid 34 and name HN ) -2.5900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 34 and name C )
( segid="sbm1" and resid 35 and name HN ) 0.7800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 51 and name C )
( segid="sbm1" and resid 52 and name HN ) 1.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 52 and name C )
( segid="sbm1" and resid 53 and name HN ) 1.7500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 55 and name C )
( segid="sbm1" and resid 56 and name HN ) 3.6700 0.2 0.2
!vio in Rama plot for 56??
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 56 and name C )
! ( segid="sbm1" and resid 57 and name HN ) -1.8000 0.2 0.2
! out 980312, poor peak shape LC, talos vio
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 57 and name C )
( segid="sbm1" and resid 58 and name HN ) -1.6200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 59 and name C )
( segid="sbm1" and resid 60 and name HN ) 3.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 60 and name C )
( segid="sbm1" and resid 61 and name HN ) -2.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 63 and name C )
( segid="sbm1" and resid 64 and name HN ) -0.4800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 67 and name C )
( segid="sbm1" and resid 68 and name HN ) 4.35000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 69 and name C )
( segid="sbm1" and resid 70 and name HN ) -0.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 72 and name C )
( segid="sbm1" and resid 73 and name HN ) -1.0700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 73 and name C )
( segid="sbm1" and resid 74 and name HN ) -1.8500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 74 and name C )
( segid="sbm1" and resid 75 and name HN ) 1.6500 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 88 and name C )
! ( segid="sbm1" and resid 89 and name HN ) 1.8300 0.2 0.2
!second subunit
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 1 and name C )
! ( segid="sbm2" and resid 2 and name HN ) -3.8800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 16 and name C )
( segid="sbm2" and resid 17 and name HN ) -0.0300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 18 and name C )
( segid="sbm2" and resid 19 and name HN ) 3.0800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 21 and name C )
( segid="sbm2" and resid 22 and name HN ) -3.8900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 25 and name C )
( segid="sbm2" and resid 26 and name HN ) -1.9000 0.2 0.2
!nmrDraw= -1.90, PIPP= -2.51
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 28 and name C )
( segid="sbm2" and resid 29 and name HN ) 4.8600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 30 and name C )
( segid="sbm2" and resid 31 and name HN ) -2.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 33 and name C )
( segid="sbm2" and resid 34 and name HN ) -2.5900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 34 and name C )
( segid="sbm2" and resid 35 and name HN ) 0.7800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 51 and name C )
( segid="sbm2" and resid 52 and name HN ) 1.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 52 and name C )
( segid="sbm2" and resid 53 and name HN ) 1.7500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 55 and name C )
( segid="sbm2" and resid 56 and name HN ) 3.6700 0.2 0.2
!vio in Rama plot for 56??
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 56 and name C )
! ( segid="sbm2" and resid 57 and name HN ) -1.8000 0.2 0.2
! out 980312, poor peak shape LC, talos vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 57 and name C )
( segid="sbm2" and resid 58 and name HN ) -1.6200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 59 and name C )
( segid="sbm2" and resid 60 and name HN ) 3.1800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 60 and name C )
( segid="sbm2" and resid 61 and name HN ) -2.6100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 63 and name C )
( segid="sbm2" and resid 64 and name HN ) -0.4800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 67 and name C )
( segid="sbm2" and resid 68 and name HN ) 4.35000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 69 and name C )
( segid="sbm2" and resid 70 and name HN ) -0.9000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 72 and name C )
( segid="sbm2" and resid 73 and name HN ) -1.0700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 73 and name C )
( segid="sbm2" and resid 74 and name HN ) -1.8500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 74 and name C )
( segid="sbm2" and resid 75 and name HN ) 1.6500 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 88 and name C )
! ( segid="sbm2" and resid 89 and name HN ) 1.8300 0.2 0.2
!dipos from 2nd category that were promoted to #1
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 8 and name C )
( segid="sbm1" and resid 9 and name HN ) -3.8100 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 9 and name C )
( segid="sbm1" and resid 10 and name HN ) -2.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 29 and name C )
( segid="sbm1" and resid 30 and name HN ) -2.8800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 35 and name C )
( segid="sbm1" and resid 36 and name HN ) 4.4000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 76 and name C )
( segid="sbm1" and resid 77 and name HN ) -2.3600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 8 and name C )
( segid="sbm2" and resid 9 and name HN ) -3.8100 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 9 and name C )
( segid="sbm2" and resid 10 and name HN ) -2.1000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 29 and name C )
( segid="sbm2" and resid 30 and name HN ) -2.8800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 35 and name C )
( segid="sbm2" and resid 36 and name HN ) 4.4000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 76 and name C )
( segid="sbm2" and resid 77 and name HN ) -2.3600 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 0 and name C )
! ( segid="sbm1" and resid 1 and name N ) 1.7500 0.2 0.2
!1a 2.13, 1b 1.37, ave = 1.75
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 3 and name C )
( segid="sbm1" and resid 4 and name N ) -0.2500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 4 and name C )
( segid="sbm1" and resid 5 and name N ) 1.2100 0.2 0.2
!ave of 3 multiples is 1.21 +/- 0.56 , 5c ovlps 77
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 5 and name C )
! ( segid="sbm1" and resid 6 and name N ) -0.1500 0.2 0.2
!ave of -0.42(6a) and 0.12(6b), out 980311
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 8 and name C )
( segid="sbm1" and resid 9 and name N ) -2.2800 0.2 0.2
!back in 980210, ovlps 79
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 9 and name C )
( segid="sbm1" and resid 10 and name N ) 0.8700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 11 and name C )
! ( segid="sbm1" and resid 12 and name N ) 2.7000 0.2 0.2
!very wk pk
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 12 and name C )
( segid="sbm1" and resid 13 and name N ) -1.0700 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 13 and name C )
( segid="sbm1" and resid 14 and name N ) 0.2700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 14 and name C )
! ( segid="sbm1" and resid 15 and name N ) -0.7500 0.2 0.2
!very poor pk shape and weak
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 22 and name C )
! ( segid="sbm1" and resid 23 and name N ) -0.2700 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 24 and name C )
! ( segid="sbm1" and resid 25 and name N ) 1.7400 0.2 0.2
!ovlps 51 in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 26 and name C )
! ( segid="sbm1" and resid 27 and name N ) -1.6400 0.2 0.2
!back in 980210, out 980313, ovlps 54 some in LC
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 27 and name C )
( segid="sbm1" and resid 28 and name N ) -1.0100 0.2 0.2
!peaks in LC ovlp slightly
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 29 and name C )
( segid="sbm1" and resid 30 and name N ) -1.8400 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 32 and name C )
( segid="sbm1" and resid 33 and name N ) -0.5200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 35 and name C )
( segid="sbm1" and resid 36 and name N ) 0.9100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 38 and name C )
! ( segid="sbm1" and resid 39 and name N ) -0.2900 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 40 and name C )
! ( segid="sbm1" and resid 41 and name N ) -0.06500 0.2 0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 41 and name C )
( segid="sbm1" and resid 42 and name N ) -0.14000 0.2 0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 43 and name C )
! ( segid="sbm1" and resid 44 and name N ) -0.1000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 49 and name C )
! ( segid="sbm1" and resid 50 and name N ) -1.8000 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 50 and name C )
! ( segid="sbm1" and resid 51 and name N ) 0.6100 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 58 and name C )
! ( segid="sbm1" and resid 59 and name N ) -1.8200 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 65 and name C )
! ( segid="sbm1" and resid 66 and name N ) -1.4200 0.2 0.2
!own peaks ovlp in LC, out 980311
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 76 and name C )
( segid="sbm1" and resid 77 and name N ) 0.3600 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 78 and name C )
( segid="sbm1" and resid 79 and name N ) 0.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 79 and name C )
( segid="sbm1" and resid 80 and name N ) -0.5700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 89 and name C )
! ( segid="sbm1" and resid 90 and name N ) 0.12000 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 90 and name C )
! ( segid="sbm1" and resid 91 and name N ) 0.1600 0.2 0.2
!SECOND SUBUNIT
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 0 and name C )
! ( segid="sbm2" and resid 1 and name N ) 1.7500 0.2 0.2
!1a 2.13, 1b 1.37, ave = 1.75
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 3 and name C )
( segid="sbm2" and resid 4 and name N ) -0.2500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 4 and name C )
( segid="sbm2" and resid 5 and name N ) 1.2100 0.2 0.2
!ave of 3 multiples is 1.21 +/- 0.56 , 5c ovlps 77
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 5 and name C )
! ( segid="sbm2" and resid 6 and name N ) -0.1500 0.2 0.2
!ave of -0.42(6a) and 0.12(6b), out 980311
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 8 and name C )
( segid="sbm2" and resid 9 and name N ) -2.2800 0.2 0.2
!back in 980210, ovlps 79
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 9 and name C )
( segid="sbm2" and resid 10 and name N ) 0.8700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 11 and name C )
! ( segid="sbm2" and resid 12 and name N ) 2.7000 0.2 0.2
!very wk pk
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 12 and name C )
( segid="sbm2" and resid 13 and name N ) -1.0700 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 13 and name C )
( segid="sbm2" and resid 14 and name N ) 0.2700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 14 and name C )
! ( segid="sbm2" and resid 15 and name N ) -0.7500 0.2 0.2
!very poor pk shape and weak
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 22 and name C )
! ( segid="sbm2" and resid 23 and name N ) -0.2700 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 24 and name C )
! ( segid="sbm2" and resid 25 and name N ) 1.7400 0.2 0.2
!ovlps 51 in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 26 and name C )
! ( segid="sbm2" and resid 27 and name N ) -1.6400 0.2 0.2
!back in 980210, ovlps 54 some in LC
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 27 and name C )
( segid="sbm2" and resid 28 and name N ) -1.0100 0.2 0.2
!peaks in LC ovlp slightly
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 29 and name C )
( segid="sbm2" and resid 30 and name N ) -1.8400 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 32 and name C )
( segid="sbm2" and resid 33 and name N ) -0.5200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 35 and name C )
( segid="sbm2" and resid 36 and name N ) 0.9100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 38 and name C )
! ( segid="sbm2" and resid 39 and name N ) -0.2900 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 40 and name C )
! ( segid="sbm2" and resid 41 and name N ) -0.06500 0.2 0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 41 and name C )
( segid="sbm2" and resid 42 and name N ) -0.14000 0.2 0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 43 and name C )
! ( segid="sbm2" and resid 44 and name N ) -0.1000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 49 and name C )
! ( segid="sbm2" and resid 50 and name N ) -1.8000 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 50 and name C )
! ( segid="sbm2" and resid 51 and name N ) 0.6100 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 58 and name C )
! ( segid="sbm2" and resid 59 and name N ) -1.8200 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 65 and name C )
! ( segid="sbm2" and resid 66 and name N ) -1.4200 0.2 0.2
!own peaks ovlp in LC, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 76 and name C )
( segid="sbm2" and resid 77 and name N ) 0.3600 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 78 and name C )
( segid="sbm2" and resid 79 and name N ) 0.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 79 and name C )
( segid="sbm2" and resid 80 and name N ) -0.5700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 89 and name C )
! ( segid="sbm2" and resid 90 and name N ) 0.12000 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 90 and name C )
! ( segid="sbm2" and resid 91 and name N ) 0.1600 0.2 0.2
!This is a test file
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 1 and name C )
( segid="sbm1" and resid 2 and name N ) -1.3800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 16 and name C )
( segid="sbm1" and resid 17 and name N ) 1.0400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 18 and name C )
( segid="sbm1" and resid 19 and name N ) 1.4700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 21 and name C )
( segid="sbm1" and resid 22 and name N ) -0.4900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 25 and name C )
( segid="sbm1" and resid 26 and name N ) -0.7500 0.2 0.2
!checked 980126 - looks OK - -0.75 w/nmrDraw
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 28 and name C )
( segid="sbm1" and resid 29 and name N ) 0.800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 30 and name C )
( segid="sbm1" and resid 31 and name N ) -0.7100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 33 and name C )
( segid="sbm1" and resid 34 and name N ) -1.0100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 34 and name C )
( segid="sbm1" and resid 35 and name N ) -0.5900 0.2 0.2
!checked 980126 - looks OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 51 and name C )
( segid="sbm1" and resid 52 and name N ) 0.3900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 52 and name C )
( segid="sbm1" and resid 53 and name N ) 0.8200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 55 and name C )
( segid="sbm1" and resid 56 and name N ) 1.3600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 56 and name C )
( segid="sbm1" and resid 57 and name N ) -1.0700 0.2 0.2
!out 980312, poor peak shape
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 57 and name C )
( segid="sbm1" and resid 58 and name N ) 0.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 59 and name C )
( segid="sbm1" and resid 60 and name N ) 2.1300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 60 and name C )
( segid="sbm1" and resid 61 and name N ) -0.7300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 63 and name C )
( segid="sbm1" and resid 64 and name N ) -0.2900 0.2 0.2
!checked 980126 - looks OK but peak is oblong
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 67 and name C )
( segid="sbm1" and resid 68 and name N ) 0.5000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 69 and name C )
( segid="sbm1" and resid 70 and name N ) 0.3500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 72 and name C )
( segid="sbm1" and resid 73 and name N ) 0.71000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 73 and name C )
( segid="sbm1" and resid 74 and name N ) -0.9500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 74 and name C )
( segid="sbm1" and resid 75 and name N ) 2.2200 0.2 0.2
!some ovlp in LC of own 2 pks, ie too much to pick w/nmrDraw
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 88 and name C )
( segid="sbm1" and resid 89 and name N ) 0.2800 0.2 0.2
!SECOND SUBUNIT
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 1 and name C )
( segid="sbm2" and resid 2 and name N ) -1.3800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 16 and name C )
( segid="sbm2" and resid 17 and name N ) 1.0400 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 18 and name C )
( segid="sbm2" and resid 19 and name N ) 1.4700 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 21 and name C )
( segid="sbm2" and resid 22 and name N ) -0.4900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 25 and name C )
( segid="sbm2" and resid 26 and name N ) -0.7500 0.2 0.2
!checked 980126 - looks OK - -0.75 w/nmrDraw
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 28 and name C )
( segid="sbm2" and resid 29 and name N ) 0.800 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 30 and name C )
( segid="sbm2" and resid 31 and name N ) -0.7100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 33 and name C )
( segid="sbm2" and resid 34 and name N ) -1.0100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 34 and name C )
( segid="sbm2" and resid 35 and name N ) -0.5900 0.2 0.2
!checked 980126 - looks OK
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 51 and name C )
( segid="sbm2" and resid 52 and name N ) 0.3900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 52 and name C )
( segid="sbm2" and resid 53 and name N ) 0.8200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 55 and name C )
( segid="sbm2" and resid 56 and name N ) 1.3600 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 56 and name C )
( segid="sbm2" and resid 57 and name N ) -1.0700 0.2 0.2
! out 980312, poor peak shape
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 57 and name C )
( segid="sbm2" and resid 58 and name N ) 0.4100 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 59 and name C )
( segid="sbm2" and resid 60 and name N ) 2.1300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 60 and name C )
( segid="sbm2" and resid 61 and name N ) -0.7300 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 63 and name C )
( segid="sbm2" and resid 64 and name N ) -0.2900 0.2 0.2
!checked 980126 - looks OK but peak is oblong
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 67 and name C )
( segid="sbm2" and resid 68 and name N ) 0.5000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 69 and name C )
( segid="sbm2" and resid 70 and name N ) 0.3500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 72 and name C )
( segid="sbm2" and resid 73 and name N ) 0.71000 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 73 and name C )
( segid="sbm2" and resid 74 and name N ) -0.9500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 74 and name C )
( segid="sbm2" and resid 75 and name N ) 2.2200 0.2 0.2
!some ovlp in LC of own 2 pks, ie too much to pick w/nmrDraw
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 88 and name C )
( segid="sbm2" and resid 89 and name N ) 0.2800 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 0 and name C )
! ( segid="sbm1" and resid 1 and name N ) 1.7500 0.2 0.2
!1a 2.13, 1b 1.37, ave = 1.75
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 3 and name C )
( segid="sbm1" and resid 4 and name N ) -0.2500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 4 and name C )
( segid="sbm1" and resid 5 and name N ) 1.2100 0.2 0.2
!ave of 3 multiples is 1.21 +/- 0.56 , 5c ovlps 77
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 5 and name C )
! ( segid="sbm1" and resid 6 and name N ) -0.1500 0.2 0.2
!ave of -0.42(6a) and 0.12(6b), out 980311
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 8 and name C )
( segid="sbm1" and resid 9 and name N ) -2.2800 0.2 0.2
!back in 980210, ovlps 79
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 9 and name C )
( segid="sbm1" and resid 10 and name N ) 0.8700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 11 and name C )
! ( segid="sbm1" and resid 12 and name N ) 2.7000 0.2 0.2
!very wk pk
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 12 and name C )
( segid="sbm1" and resid 13 and name N ) -1.0700 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 13 and name C )
( segid="sbm1" and resid 14 and name N ) 0.2700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 14 and name C )
! ( segid="sbm1" and resid 15 and name N ) -0.7500 0.2 0.2
!very poor pk shape and weak
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 22 and name C )
! ( segid="sbm1" and resid 23 and name N ) -0.2700 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 24 and name C )
! ( segid="sbm1" and resid 25 and name N ) 1.7400 0.2 0.2
!ovlps 51 in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 26 and name C )
! ( segid="sbm1" and resid 27 and name N ) -1.6400 0.2 0.2
!back in 980210, out 980313, ovlps 54 some in LC
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 27 and name C )
( segid="sbm1" and resid 28 and name N ) -1.0100 0.2 0.2
!peaks in LC ovlp slightly
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 29 and name C )
( segid="sbm1" and resid 30 and name N ) -1.8400 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 32 and name C )
( segid="sbm1" and resid 33 and name N ) -0.5200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 35 and name C )
( segid="sbm1" and resid 36 and name N ) 0.9100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 38 and name C )
! ( segid="sbm1" and resid 39 and name N ) -0.2900 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 40 and name C )
! ( segid="sbm1" and resid 41 and name N ) -0.06500 0.2 0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 41 and name C )
( segid="sbm1" and resid 42 and name N ) -0.14000 0.2 0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 43 and name C )
! ( segid="sbm1" and resid 44 and name N ) -0.1000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 49 and name C )
! ( segid="sbm1" and resid 50 and name N ) -1.8000 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 50 and name C )
! ( segid="sbm1" and resid 51 and name N ) 0.6100 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 58 and name C )
! ( segid="sbm1" and resid 59 and name N ) -1.8200 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 65 and name C )
! ( segid="sbm1" and resid 66 and name N ) -1.4200 0.2 0.2
!own peaks ovlp in LC, out 980311
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 76 and name C )
( segid="sbm1" and resid 77 and name N ) 0.3600 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 78 and name C )
( segid="sbm1" and resid 79 and name N ) 0.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm1" and resid 79 and name C )
( segid="sbm1" and resid 80 and name N ) -0.5700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 89 and name C )
! ( segid="sbm1" and resid 90 and name N ) 0.12000 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm1" and resid 90 and name C )
! ( segid="sbm1" and resid 91 and name N ) 0.1600 0.2 0.2
!SECOND SUBUNIT
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 0 and name C )
! ( segid="sbm2" and resid 1 and name N ) 1.7500 0.2 0.2
!1a 2.13, 1b 1.37, ave = 1.75
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 3 and name C )
( segid="sbm2" and resid 4 and name N ) -0.2500 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 4 and name C )
( segid="sbm2" and resid 5 and name N ) 1.2100 0.2 0.2
!ave of 3 multiples is 1.21 +/- 0.56 , 5c ovlps 77
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 5 and name C )
! ( segid="sbm2" and resid 6 and name N ) -0.1500 0.2 0.2
!ave of -0.42(6a) and 0.12(6b), out 980311
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 8 and name C )
( segid="sbm2" and resid 9 and name N ) -2.2800 0.2 0.2
!back in 980210, ovlps 79
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 9 and name C )
( segid="sbm2" and resid 10 and name N ) 0.8700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 11 and name C )
! ( segid="sbm2" and resid 12 and name N ) 2.7000 0.2 0.2
!very wk pk
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 12 and name C )
( segid="sbm2" and resid 13 and name N ) -1.0700 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 13 and name C )
( segid="sbm2" and resid 14 and name N ) 0.2700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 14 and name C )
! ( segid="sbm2" and resid 15 and name N ) -0.7500 0.2 0.2
!very poor pk shape and weak
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 22 and name C )
! ( segid="sbm2" and resid 23 and name N ) -0.2700 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 24 and name C )
! ( segid="sbm2" and resid 25 and name N ) 1.7400 0.2 0.2
!ovlps 51 in LC
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 26 and name C )
! ( segid="sbm2" and resid 27 and name N ) -1.6400 0.2 0.2
!back in 980210, ovlps 54 some in LC
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 27 and name C )
( segid="sbm2" and resid 28 and name N ) -1.0100 0.2 0.2
!peaks in LC ovlp slightly
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 29 and name C )
( segid="sbm2" and resid 30 and name N ) -1.8400 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 32 and name C )
( segid="sbm2" and resid 33 and name N ) -0.5200 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 35 and name C )
( segid="sbm2" and resid 36 and name N ) 0.9100 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 38 and name C )
! ( segid="sbm2" and resid 39 and name N ) -0.2900 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 40 and name C )
! ( segid="sbm2" and resid 41 and name N ) -0.06500 0.2 0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 41 and name C )
( segid="sbm2" and resid 42 and name N ) -0.14000 0.2 0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 43 and name C )
! ( segid="sbm2" and resid 44 and name N ) -0.1000 0.2 0.2
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 49 and name C )
! ( segid="sbm2" and resid 50 and name N ) -1.8000 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 50 and name C )
! ( segid="sbm2" and resid 51 and name N ) 0.6100 0.2 0.2
!back in 980210, out 980311
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 58 and name C )
! ( segid="sbm2" and resid 59 and name N ) -1.8200 0.2 0.2
!back in 980210, out 980311 - vios
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 65 and name C )
! ( segid="sbm2" and resid 66 and name N ) -1.4200 0.2 0.2
!own peaks ovlp in LC, out 980311 - vios
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 76 and name C )
( segid="sbm2" and resid 77 and name N ) 0.3600 0.2 0.2
!back in 980210
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 78 and name C )
( segid="sbm2" and resid 79 and name N ) 0.7900 0.2 0.2
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid="sbm2" and resid 79 and name C )
( segid="sbm2" and resid 80 and name N ) -0.5700 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 89 and name C )
! ( segid="sbm2" and resid 90 and name N ) 0.12000 0.2 0.2
!back in 980210
!assign ( resid 500 and name OO )
! ( resid 500 and name Z )
! ( resid 500 and name X )
! ( resid 500 and name Y )
! ( segid="sbm2" and resid 90 and name C )
! ( segid="sbm2" and resid 91 and name N ) 0.1600 0.2 0.2
!this is a test file