NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage position program type
1884 1b4c 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








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