NMR Restraints Grid |
Result table
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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