*HEADER   ACYLTRANSFERASE                         16-JAN-96   1GHJ    
*TITLE    SOLUTION STRUCTURE OF THE LIPOYL DOMAIN OF THE              
*TITLE   2 2-OXOGLUTARATE DEHYDROGENASE COMPLEX FROM AZOTOBACTER      
*TITLE   3 VINELAND II, NMR, MINIMIZED AVERAGE STRUCTURE              
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: E2, THE DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE     
*COMPND  3 COMPONENT OF 2-OXOGLUTARATE DEHYDROGENASE COMPLEX;         
*COMPND  4 CHAIN: NULL;                                               
*COMPND  5 FRAGMENT: LIPOYL DOMAIN, RESIDUES 1-79;                    
*COMPND  6 SYNONYM: E2;                                               
*COMPND  7 EC: 2.3.1.61;                                              
*COMPND  8 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII;               
*SOURCE  3 EXPRESSION_SYSTEM: ESCHERICHIA COLI                        
*KEYWDS   GLYCOLYSIS, TRANSFERASE, ACYLTRANSFERASE, LIPOYL            
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   A.BERG,J.VERVOORT,A.DE KOK                                  
*REVDAT  1   11-JAN-97 1GHJ    0                                      



This file contains the experimental data (NOE distance constraints,
hydrogen bond distance constraints, and dihedral angle constraints)
for the determination of the three-dimensional solution structure
of the lipoyl domain of the dihydrolipoamide succinyltransferase
component of the 2-oxoglutarate dehydrogenase complex from Azotobacter
vinelandii.

The method used to determine the solution structures of the lipoyl domain
is the hybrid distance geometry-dynamical simulated annealing calculation
strategy of Nilges et al. (1988) FEBS Lett. 229, 317-324.
X-PLOR version 3.1 was used for the structure calculation.

 NOEs are grouped into strong, medium and weak categories,
 corresponding to upper-bound interproton distance constraints
 of 2.7, 3.3, and 5.0 A, respectively. An additional 0.5 A is added
 to the upper limits for distances involving methyl groups. 
 In all cases, the lower-bound distance constraint is set to 1.8 A,
 the approximate sum of the van der Waals radii. NOEs which partially
 overlapped in the spectra were conservatively assigned an upper 
 bound constraint of 5.0 A if their intensity grouping was ambiguous.
 The standard pseudoatom corrections (Wuthrich et al., 1983) are
 applied to methyl groups, degenerate diastereotopic hydrogen atoms,
 and diastereotopic hydrogen groups for which only one NOE was observed.
 For stereospecifically unassigned diastereotopic substituents for which
 NOEs to both hydrogens were observed, the DIANA treatment of
 diastereotopic hydrogens is used. In cases where both NOEs had an equal
 upper distance limit, no pseudoatom correction is applied. In cases
 where both NOEs have different upper distance limits, the upper distance
 limit of both NOEs is set equal to the higher limit of the two, and an
 extra 'DIANA' pseudoatom distance constraint is calculated and added
 to the constraint list, indicated by '!!' in the constraint list.


!!NOE distance constraints

assign (resid 2 and name HA )(resid 2 and name HG1* ) 3.3 3.3 0.6
assign (resid 2 and name HN )(resid 2 and name HD1* ) 3.3 3.3 1.5
assign (resid 2 and name HN )(resid 2 and name HG1* ) 3.3 3.3 1
assign (resid 2 and name HN )(resid 74 and name HB* ) 5 5 1
!D3, stereo beta            
assign (resid 3 and name HA )(resid 74 and name HA ) 2.7 2.7 0
assign (resid 3 and name HA )(resid 75 and name HN ) 3.3 3.3 0
assign (resid 3 and name HN )(resid 2 and name HA ) 2.7 2.7 0
assign (resid 3 and name HN )(resid 3 and name HB1 ) 2.7 2.7 0
assign (resid 3 and name HN )(resid 3 and name HB2 ) 3.3 3.3 0
!I4              
assign (resid 4 and name HN )(resid 3 and name HA ) 3.3 3.3 0
assign (resid 4 and name HN )(resid 3 and name HB1 ) 5 5 0
assign (resid 4 and name HN )(resid 4 and name HB ) 3.3 3.3 0
assign (resid 4 and name HN )(resid 73 and name HN ) 5 5 0
assign (resid 4 and name HN )(resid 74 and name HA ) 3.3 3.3 0
!K5              
assign (resid 5 and name HA )(resid 5 and name HG* ) 3.3 3.3 0.6
assign (resid 5 and name HA )(resid 71 and name HA ) 2.7 2.7 0
assign (resid 5 and name HN )(resid 4 and name HA ) 2.7 2.7 0
!A6              
assign (resid 6 and name HA )(resid 7 and name HD1 ) 2.7 2.7 0
assign (resid 6 and name HA )(resid 7 and name HD2 ) 2.7 2.7 0
assign (resid 6 and name HN )(resid 5 and name HA ) 2.7 2.7 0
assign (resid 6 and name HN )(resid 6 and name HB* ) 2.7 2.7 1.1
assign (resid 6 and name HN )(resid 70 and name HN ) 3.3 3.3 0
!P7              
assign (resid 7 and name HD1 )(resid 6 and name HB* ) 3.3 3.3 1.5
assign (resid 7 and name HD2 )(resid 6 and name HB* ) 3.3 3.3 1.5
!T8              
assign (resid 8 and name HA )(resid 8 and name HG2* ) 2.7 2.7 1.1
assign (resid 8 and name HN )(resid 7 and name HA ) 2.7 2.7 0
assign (resid 8 and name HN )(resid 7 and name HB* ) 5 5 1
assign (resid 8 and name HN )(resid 7 and name HG* ) 5 5 1
assign (resid 8 and name HN )(resid 8 and name HB ) 3.3 3.3 0
assign (resid 8 and name HN )(resid 8 and name HG2* ) 5 5 1.5
!F9              
assign (resid 9 and name HA )(resid 10 and name HD1 ) 3.3 3.3 0
assign (resid 9 and name HA )(resid 10 and name HD2 ) 3.3 3.3 0
assign (resid 9 and name HB* )(resid 13 and name HB ) 2.7 2.7 1
assign (resid 9 and name HB* )(resid 13 and name HG2* ) 3.3 3.3 2.5
assign (resid 9 and name HD* )(resid 6 and name HB* ) 3.3 3.3 3.5
assign (resid 9 and name HD* )(resid 68 and name HA ) 5 5 2
assign (resid 9 and name HD* )(resid 68 and name HB1 ) 5 5 2
assign (resid 9 and name HD* )(resid 68 and name HB2 ) 5 5 2
assign (resid 9 and name HD* )(resid 8 and name HA ) 5 5 2
assign (resid 9 and name HD* )(resid 8 and name HB ) 5 5 2
assign (resid 9 and name HD* )(resid 8 and name HG2* ) 5 5 3.5
assign (resid 9 and name HD* )(resid 9 and name HA ) 2.7 2.7 1
assign (resid 9 and name HD* )(resid 9 and name HB* ) 3.3 3.3 3
assign (resid 9 and name HE* )(resid 6 and name HB* ) 3.3 3.3 3.5
assign (resid 9 and name HN )(resid 68 and name HA ) 5 5 0
assign (resid 9 and name HN )(resid 8 and name HG2* ) 5 5 1.5
assign (resid 9 and name HN )(resid 9 and name HB1 ) 5 5 0
assign (resid 9 and name HN )(resid 9 and name HB2 ) 5 5 0
assign (resid 9 and name HN )(resid 9 and name HB* ) 4.1 4.1 0!!
assign (resid 9 and name HN )(resid 9 and name HD* ) 3.3 3.3 2
!P10              
assign (resid 10 and name HA )(resid 10 and name HG* ) 5 5 0.6
assign (resid 10 and name HD* )(resid 10 and name HB* ) 5 5 2
!E11              
assign (resid 11 and name HA )(resid 11 and name HG* ) 3.3 3.3 0.6
assign (resid 11 and name HN )(resid 10 and name HA ) 3.3 3.3 0
assign (resid 11 and name HN )(resid 11 and name HB* ) 2.7 2.7 0.6
assign (resid 11 and name HN )(resid 12 and name HN ) 3.3 3.3 0
!S12              
assign (resid 12 and name HN )(resid 11 and name HB* ) 3.3 3.3 1
assign (resid 12 and name HN )(resid 11 and name HG* ) 5 5 1
assign (resid 12 and name HN )(resid 12 and name HA ) 2.7 2.7 0
assign (resid 12 and name HN )(resid 12 and name HB1 ) 3.3 3.3 0
assign (resid 12 and name HN )(resid 12 and name HB2 ) 3.3 3.3 0
assign (resid 12 and name HN )(resid 12 and name HB* ) 2.9 2.9 0!!
!I13              
assign (resid 13 and name HN )(resid 13 and name HB ) 2.7 2.7 0
assign (resid 13 and name HN )(resid 13 and name HD1* ) 5 5 1.5
assign (resid 13 and name HN )(resid 13 and name HG1* ) 3.3 3.3 1
assign (resid 13 and name HN )(resid 13 and name HG2* ) 5 5 1.5
!A14              
assign (resid 14 and name HN )(resid 13 and name HA ) 2.7 2.7 0
assign (resid 14 and name HN )(resid 13 and name HN ) 5 5 0
assign (resid 14 and name HN )(resid 14 and name HB* ) 2.7 2.7 1.1
assign (resid 14 and name HN )(resid 15 and name HN ) 2.7 2.7 0
!D15              
assign (resid 15 and name HA )(resid 15 and name HB1 ) 2.7 2.7 0
assign (resid 15 and name HA )(resid 15 and name HB2 ) 2.7 2.7 0
assign (resid 15 and name HN )(resid 13 and name HA ) 5 5 0
assign (resid 15 and name HN )(resid 13 and name HG2* ) 3.3 3.3 1.5
assign (resid 15 and name HN )(resid 14 and name HA ) 3.3 3.3 0
assign (resid 15 and name HN )(resid 14 and name HB* ) 3.3 3.3 1.5
assign (resid 15 and name HN )(resid 15 and name HB1 ) 5 5 0
assign (resid 15 and name HN )(resid 15 and name HB2 ) 5 5 0
assign (resid 15 and name HN )(resid 9 and name HD* ) 3.3 3.3 2
!G16              
assign (resid 16 and name HN )(resid 15 and name HB1 ) 3.3 3.3 0
assign (resid 16 and name HN )(resid 15 and name HB2 ) 3.3 3.3 0
assign (resid 16 and name HN )(resid 15 and name HB* ) 2.9 2.9 0!!
assign (resid 16 and name HN )(resid 66 and name HG* ) 5 5 3.4
assign (resid 16 and name HN )(resid 9 and name HD* ) 3.3 3.3 2
assign (resid 16 and name HN )(resid 9 and name HE* ) 5 5 2
!T17              
assign (resid 17 and name HA )(resid 17 and name HG2* ) 2.7 2.7 1.1
assign (resid 17 and name HA )(resid 18 and name HG2* ) 3.3 3.3 1.5
assign (resid 17 and name HA )(resid 65 and name HA ) 2.7 2.7 0
assign (resid 17 and name HA )(resid 65 and name HG2* ) 5 5 1.5
assign (resid 17 and name HN )(resid 16 and name HA* ) 3.3 3.3 1
assign (resid 17 and name HN )(resid 17 and name HB ) 3.3 3.3 0
!V18, stereo gamma            
assign (resid 18 and name HA )(resid 18 and name HG2* ) 2.7 2.7 1.1
assign (resid 18 and name HA )(resid 18 and name HG1* ) 2.7 2.7 1.1
assign (resid 18 and name HN )(resid 17 and name HA ) 2.7 2.7 0
assign (resid 18 and name HN )(resid 17 and name HB ) 5 5 0
assign (resid 18 and name HN )(resid 17 and name HG2* ) 3.3 3.3 1.5
assign (resid 18 and name HN )(resid 18 and name HB ) 2.7 2.7 0
assign (resid 18 and name HN )(resid 18 and name HG2* ) 2.7 2.7 1.5
assign (resid 18 and name HN )(resid 64 and name HN ) 5 5 0
assign (resid 18 and name HN )(resid 65 and name HA ) 5 5 0
!A19              
assign (resid 19 and name HN )(resid 18 and name HA ) 2.7 2.7 0
assign (resid 19 and name HN )(resid 19 and name HB* ) 2.7 2.7 1.1
assign (resid 19 and name HN )(resid 20 and name HN ) 3.3 3.3 0
!T20              
assign (resid 20 and name HA )(resid 20 and name HG2* ) 2.7 2.7 1.1
assign (resid 20 and name HB )(resid 37 and name HB2 ) 3.3 3.3 0
assign (resid 20 and name HN )(resid 19 and name HB* ) 2.7 2.7 1.5
assign (resid 20 and name HN )(resid 20 and name HB ) 3.3 3.3 0
assign (resid 20 and name HN )(resid 37 and name HB2 ) 5 5 0
!W21, stereo beta            
assign (resid 21 and name HD1 )(resid 18 and name HG2* ) 5 5 1.5
assign (resid 21 and name HD1 )(resid 18 and name HG1* ) 2.7 2.7 1.5
assign (resid 21 and name HD1 )(resid 20 and name HA ) 5 5 0
assign (resid 21 and name HD1 )(resid 21 and name HB1 ) 5 5 0
assign (resid 21 and name HD1 )(resid 21 and name HB2 ) 3.3 3.3 0
assign (resid 21 and name HD1 )(resid 36 and name HG2* ) 3.3 3.3 1.5
assign (resid 21 and name HD1 )(resid 58 and name HG1* ) 5 5 1
assign (resid 21 and name HD1 )(resid 58 and name HG2* ) 3.3 3.3 1.5
assign (resid 21 and name HD1 )(resid 62 and name HA ) 5 5 0
assign (resid 21 and name HD1 )(resid 62 and name HB* ) 5 5 1
assign (resid 21 and name HD1 )(resid 62 and name HG1 ) 3.3 3.3 0
assign (resid 21 and name HD1 )(resid 62 and name HG2 ) 3.3 3.3 0
assign (resid 21 and name HE1 )(resid 18 and name HB ) 5 5 0
assign (resid 21 and name HE1 )(resid 18 and name HG2* ) 5 5 1
assign (resid 21 and name HE1 )(resid 18 and name HG1* ) 2.7 2.7 1
assign (resid 21 and name HE1 )(resid 21 and name HH2 ) 5 5 0
assign (resid 21 and name HE1 )(resid 21 and name HZ2 ) 3.3 3.3 0
assign (resid 21 and name HE1 )(resid 36 and name HG2* ) 5 5 1
assign (resid 21 and name HE1 )(resid 58 and name HG1* ) 5 5 1
assign (resid 21 and name HE1 )(resid 58 and name HG2* ) 3.3 3.3 1.5
assign (resid 21 and name HE1 )(resid 62 and name HN ) 5 5 0
assign (resid 21 and name HE3 )(resid 21 and name HA ) 5 5 0
assign (resid 21 and name HE3 )(resid 21 and name HB1 ) 2.7 2.7 0
assign (resid 21 and name HE3 )(resid 21 and name HB2 ) 5 5 0
assign (resid 21 and name HE3 )(resid 36 and name HG2* ) 3.3 3.3 1.5
assign (resid 21 and name HE3 )(resid 58 and name HG1* ) 3.3 3.3 1
assign (resid 21 and name HE3 )(resid 58 and name HG2* ) 5 5 1.5
assign (resid 21 and name HN )(resid 20 and name HA ) 2.7 2.7 0
assign (resid 21 and name HN )(resid 20 and name HG2* ) 3.3 3.3 1.5
assign (resid 21 and name HN )(resid 21 and name HB1 ) 3.3 3.3 0
assign (resid 21 and name HN )(resid 21 and name HB2 ) 2.7 2.7 0
assign (resid 21 and name HN )(resid 21 and name HD1 ) 5 5 0
assign (resid 21 and name HN )(resid 62 and name HG1 ) 5 5 0
assign (resid 21 and name HN )(resid 62 and name HG2 ) 5 5 0
assign (resid 21 and name HN )(resid 62 and name HG* ) 4.1 4.1 0!!
assign (resid 21 and name HZ2 )(resid 18 and name HG1* ) 5 5 1
assign (resid 21 and name HZ2 )(resid 36 and name HG2* ) 5 5 1
assign (resid 21 and name HZ2 )(resid 58 and name HA ) 5 5 0
assign (resid 21 and name HZ2 )(resid 58 and name HB ) 5 5 0
assign (resid 21 and name HZ2 )(resid 58 and name HD1* ) 5 5 1.5
assign (resid 21 and name HZ2 )(resid 58 and name HG11 ) 5 5 0
assign (resid 21 and name HZ2 )(resid 58 and name HG12 ) 5 5 0
assign (resid 21 and name HZ2 )(resid 58 and name HG2* ) 2.7 2.7 1.5
assign (resid 21 and name HZ2 )(resid 72 and name HB1 ) 2.7 2.7 0
assign (resid 21 and name HZ2 )(resid 72 and name HB2 ) 3.3 3.3 0
!H22, stereo beta            
assign (resid 22 and name HD2 )(resid 20 and name HB ) 5 5 0
assign (resid 22 and name HD2 )(resid 20 and name HG2* ) 3.3 3.3 1.5
assign (resid 22 and name HD2 )(resid 22 and name HE1 ) 5 5 0
assign (resid 22 and name HD2 )(resid 34 and name HD* ) 3.3 3.3 3.4
assign (resid 22 and name HE1 )(resid 20 and name HB ) 5 5 0
assign (resid 22 and name HE1 )(resid 20 and name HG2* ) 5 5 1.5
assign (resid 22 and name HE1 )(resid 21 and name HA ) 5 5 0
assign (resid 22 and name HE1 )(resid 22 and name HB2 ) 5 5 0
assign (resid 22 and name HE1 )(resid 34 and name HB* ) 5 5 1
assign (resid 22 and name HE1 )(resid 34 and name HD* ) 3.3 3.3 3.4
assign (resid 22 and name HE1 )(resid 34 and name HG ) 3.3 3.3 0
assign (resid 22 and name HE1 )(resid 35 and name HA ) 5 5 0
assign (resid 22 and name HE1 )(resid 36 and name HA ) 3.3 3.3 0
assign (resid 22 and name HE1 )(resid 36 and name HB ) 5 5 0
assign (resid 22 and name HE1 )(resid 36 and name HG2* ) 5 5 1.5
assign (resid 22 and name HN )(resid 21 and name HA ) 3.3 3.3 0
assign (resid 22 and name HN )(resid 22 and name HB2 ) 3.3 3.3 0
assign (resid 22 and name HN )(resid 22 and name HE1 ) 5 5 0
assign (resid 22 and name HN )(resid 23 and name HN ) 3.3 3.3 0
assign (resid 22 and name HN )(resid 36 and name HA ) 5 5 0
!K23              
assign (resid 23 and name HN )(resid 21 and name HB1 ) 5 5 0
assign (resid 23 and name HN )(resid 22 and name HA ) 5 5 0
assign (resid 23 and name HN )(resid 22 and name HB2 ) 5 5 0
assign (resid 23 and name HN )(resid 23 and name HB* ) 3.3 3.3 0.6
assign (resid 23 and name HN )(resid 23 and name HG* ) 5 5 1
!K24              
assign (resid 24 and name HN )(resid 23 and name HA ) 2.7 2.7 0
assign (resid 24 and name HN )(resid 23 and name HB* ) 3.3 3.3 1
assign (resid 24 and name HN )(resid 27 and name HB* ) 3.3 3.3 1
assign (resid 24 and name HN )(resid 27 and name HG* ) 2.7 2.7 1
!P25              
assign (resid 25 and name HA )(resid 25 and name HG* ) 5 5 0.6
assign (resid 25 and name HA )(resid 55 and name HB ) 2.7 2.7 0
assign (resid 25 and name HA )(resid 55 and name HG1* ) 3.3 3.3 1
assign (resid 25 and name HA )(resid 55 and name HG2* ) 2.7 2.7 1.5
assign (resid 25 and name HD1 )(resid 24 and name HA ) 2.7 2.7 0
assign (resid 25 and name HD2 )(resid 24 and name HA ) 2.7 2.7 0
assign (resid 25 and name HD1 )(resid 58 and name HG1* ) 3.3 3.3 1
assign (resid 25 and name HD2 )(resid 58 and name HG1* ) 3.3 3.3 1
!G26              
assign (resid 26 and name HN )(resid 25 and name HA ) 2.7 2.7 0
assign (resid 26 and name HN )(resid 25 and name HB* ) 3.3 3.3 1
assign (resid 26 and name HN )(resid 27 and name HN ) 2.7 2.7 0
assign (resid 26 and name HN )(resid 55 and name HB ) 3.3 3.3 0
assign (resid 26 and name HN )(resid 55 and name HG2* ) 3.3 3.3 1.5
!E27              
assign (resid 27 and name HN )(resid 26 and name HA1 ) 5 5 0
assign (resid 27 and name HN )(resid 26 and name HA2 ) 5 5 0
assign (resid 27 and name HN )(resid 27 and name HB* ) 3.3 3.3 0.6
assign (resid 27 and name HN )(resid 27 and name HG* ) 3.3 3.3 1
!A28              
assign (resid 28 and name HN )(resid 27 and name HA ) 2.7 2.7 0
assign (resid 28 and name HN )(resid 27 and name HB* ) 2.7 2.7 1
assign (resid 28 and name HN )(resid 27 and name HG1 ) 5 5 0
assign (resid 28 and name HN )(resid 27 and name HG2 ) 5 5 0
assign (resid 28 and name HN )(resid 28 and name HB* ) 2.7 2.7 1.1
!V29              
assign (resid 29 and name HN )(resid 28 and name HA ) 2.7 2.7 0
assign (resid 29 and name HN )(resid 28 and name HB* ) 3.3 3.3 1.5
assign (resid 29 and name HN )(resid 29 and name HG* ) 2.7 2.7 2.7
assign (resid 29 and name HN )(resid 53 and name HN ) 3.3 3.3 0
!K30              
assign (resid 30 and name HN )(resid 29 and name HA ) 3.3 3.3 0
assign (resid 30 and name HN )(resid 29 and name HG* ) 2.7 2.7 3.4
assign (resid 30 and name HN )(resid 30 and name HB* ) 2.7 2.7 0.6
assign (resid 30 and name HN )(resid 33 and name HB1 ) 3.3 3.3 0
assign (resid 30 and name HN )(resid 33 and name HB2 ) 3.3 3.3 0
!R31              
assign (resid 31 and name HA )(resid 31 and name HG* ) 2.7 2.7 0.6
assign (resid 31 and name HD* )(resid 31 and name HB* ) 3.3 3.3 2
assign (resid 31 and name HE )(resid 31 and name HD* ) 5 5 1
assign (resid 31 and name HN )(resid 30 and name HA ) 2.7 2.7 0
assign (resid 31 and name HN )(resid 31 and name HA ) 2.7 2.7 0
assign (resid 31 and name HN )(resid 31 and name HB* ) 2.7 2.7 0.6
assign (resid 31 and name HN )(resid 31 and name HG* ) 5 5 1
assign (resid 31 and name HN )(resid 52 and name HA ) 5 5 0
assign (resid 31 and name HN )(resid 52 and name HB2 ) 5 5 0
assign (resid 31 and name HN )(resid 52 and name HN ) 3.3 3.3 0
!D32, stereo beta            
assign (resid 32 and name HA )(resid 32 and name HB2 ) 2.7 2.7 0
assign (resid 32 and name HN )(resid 31 and name HA ) 2.7 2.7 0
assign (resid 32 and name HN )(resid 31 and name HB* ) 5 5 1
assign (resid 32 and name HN )(resid 31 and name HG* ) 5 5 1
assign (resid 32 and name HN )(resid 32 and name HA ) 2.7 2.7 0
assign (resid 32 and name HN )(resid 33 and name HN ) 2.7 2.7 0
assign (resid 32 and name HN )(resid 49 and name HB* ) 5 5 1.5
!E33              
assign (resid 33 and name HN )(resid 32 and name HB1 ) 5 5 0
assign (resid 33 and name HN )(resid 33 and name HB1 ) 3.3 3.3 0
assign (resid 33 and name HN )(resid 33 and name HB2 ) 3.3 3.3 0
assign (resid 33 and name HN )(resid 33 and name HB* ) 2.9 2.9 0!!
assign (resid 33 and name HN )(resid 49 and name HB* ) 3.3 3.3 1.5
!L34              
assign (resid 34 and name HB1 )(resid 34 and name HD* ) 2.7 2.7 3.4
assign (resid 34 and name HB2 )(resid 34 and name HD* ) 2.7 2.7 3.4
assign (resid 34 and name HN )(resid 33 and name HA ) 2.7 2.7 0
assign (resid 34 and name HN )(resid 33 and name HB* ) 5 5 1
assign (resid 34 and name HN )(resid 34 and name HA ) 2.7 2.7 0
assign (resid 34 and name HN )(resid 34 and name HB1 ) 2.7 2.7 0
assign (resid 34 and name HN )(resid 34 and name HB2 ) 2.7 2.7 0
assign (resid 34 and name HN )(resid 34 and name HD* ) 5 5 3.4
assign (resid 34 and name HN )(resid 34 and name HG ) 5 5 0
!I35              
assign (resid 35 and name HN )(resid 34 and name HA ) 2.7 2.7 0
assign (resid 35 and name HN )(resid 36 and name HN ) 2.7 2.7 0
assign (resid 35 and name HN )(resid 48 and name HA ) 3.3 3.3 0
!V36, stereo gamma            
assign (resid 36 and name HA )(resid 21 and name HA ) 3.3 3.3 0
assign (resid 36 and name HA )(resid 36 and name HB ) 2.7 2.7 0
assign (resid 36 and name HA )(resid 36 and name HG1* ) 3.3 3.3 1.1
assign (resid 36 and name HA )(resid 36 and name HG2* ) 2.7 2.7 1.1
assign (resid 36 and name HN )(resid 22 and name HE1 ) 5 5 0
assign (resid 36 and name HN )(resid 34 and name HA ) 5 5 0
assign (resid 36 and name HN )(resid 35 and name HA ) 5 5 0
assign (resid 36 and name HN )(resid 35 and name HB ) 2.7 2.7 0
assign (resid 36 and name HN )(resid 36 and name HB ) 5 5 0
assign (resid 36 and name HN )(resid 36 and name HG1* ) 3.3 3.3 1.5
assign (resid 36 and name HN )(resid 36 and name HG2* ) 5 5 1.5
assign (resid 36 and name HN )(resid 46 and name HB* ) 5 5 1
assign (resid 36 and name HN )(resid 47 and name HB ) 2.7 2.7 0
!D37, stereo beta            
assign (resid 37 and name HA )(resid 36 and name HG2* ) 5 5 1.5
assign (resid 37 and name HA )(resid 46 and name HA ) 2.7 2.7 0
assign (resid 37 and name HB2 )(resid 19 and name HB* ) 5 5 1.5
assign (resid 37 and name HB1 )(resid 19 and name HB* ) 5 5 1.5
assign (resid 37 and name HN )(resid 20 and name HN ) 5 5 0
assign (resid 37 and name HN )(resid 22 and name HE1 ) 5 5 0
assign (resid 37 and name HN )(resid 36 and name HA ) 2.7 2.7 0
assign (resid 37 and name HN )(resid 36 and name HG1* ) 5 5 1.5
assign (resid 37 and name HN )(resid 36 and name HG2* ) 3.3 3.3 1.5
!I38              
assign (resid 38 and name HA )(resid 18 and name HA ) 3.3 3.3 0
assign (resid 38 and name HN )(resid 37 and name HA ) 2.7 2.7 0
assign (resid 38 and name HN )(resid 37 and name HB2 ) 5 5 0
assign (resid 38 and name HN )(resid 37 and name HB1 ) 5 5 0
assign (resid 38 and name HN )(resid 38 and name HB ) 3.3 3.3 0
assign (resid 38 and name HN )(resid 46 and name HA ) 5 5 0
!E39              
assign (resid 39 and name HN )(resid 17 and name HN ) 3.3 3.3 0
assign (resid 39 and name HN )(resid 18 and name HA ) 3.3 3.3 0
assign (resid 39 and name HN )(resid 19 and name HB* ) 5 5 1.5
assign (resid 39 and name HN )(resid 38 and name HA ) 2.7 2.7 0
assign (resid 39 and name HN )(resid 39 and name HB* ) 5 5 0.6
assign (resid 39 and name HN )(resid 39 and name HG* ) 5 5 1
!T40              
assign (resid 40 and name HN )(resid 39 and name HA ) 3.3 3.3 0
assign (resid 40 and name HN )(resid 39 and name HG* ) 5 5 1
assign (resid 40 and name HN )(resid 40 and name HG2* ) 5 5 1.5
assign (resid 40 and name HN )(resid 43 and name HN ) 3.3 3.3 0
assign (resid 40 and name HN )(resid 44 and name HA ) 3.3 3.3 0
!D41              
assign (resid 41 and name HN )(resid 40 and name HA ) 3.3 3.3 0
assign (resid 41 and name HN )(resid 41 and name HA ) 2.7 2.7 0
assign (resid 41 and name HN )(resid 41 and name HB1 ) 3.3 3.3 0
assign (resid 41 and name HN )(resid 41 and name HB2 ) 3.3 3.3 0
assign (resid 41 and name HN )(resid 42 and name HN ) 3.3 3.3 0
!K42, stereo beta            
assign (resid 42 and name HN )(resid 41 and name HA ) 5 5 0
assign (resid 42 and name HN )(resid 41 and name HB1 ) 5 5 0
assign (resid 42 and name HN )(resid 41 and name HB2 ) 5 5 0
assign (resid 42 and name HN )(resid 42 and name HB2 ) 3.3 3.3 0
assign (resid 42 and name HN )(resid 43 and name HN ) 2.7 2.7 0
!V43, stereo gamma            
assign (resid 43 and name HN )(resid 42 and name HA ) 5 5 0
assign (resid 43 and name HN )(resid 42 and name HB2 ) 5 5 0
assign (resid 43 and name HN )(resid 43 and name HB ) 3.3 3.3 0
assign (resid 43 and name HN )(resid 43 and name HG2* ) 3.3 3.3 1.5
!V44              
assign (resid 44 and name HA )(resid 44 and name HG* ) 2.7 2.7 1.6
assign (resid 44 and name HN )(resid 43 and name HA ) 2.7 2.7 0
assign (resid 44 and name HN )(resid 44 and name HB ) 3.3 3.3 0
assign (resid 44 and name HN )(resid 44 and name HG* ) 5 5 2.7
!M45, stereo beta            
assign (resid 45 and name HN )(resid 38 and name HN ) 3.3 3.3 0
assign (resid 45 and name HN )(resid 44 and name HG1* ) 5 5 1.5
assign (resid 45 and name HN )(resid 44 and name HG2* ) 5 5 1.5
assign (resid 45 and name HN )(resid 44 and name HG* ) 5.2 5.2 0!!
assign (resid 45 and name HN )(resid 45 and name HB1 ) 5 5 0
assign (resid 45 and name HN )(resid 45 and name HB2 ) 2.7 2.7 0
assign (resid 45 and name HN )(resid 45 and name HG* ) 3.3 3.3 1
!E46              
assign (resid 46 and name HN )(resid 45 and name HA ) 5 5 0
assign (resid 46 and name HN )(resid 46 and name HB* ) 3.3 3.3 0.6
!V47              
assign (resid 47 and name HB )(resid 36 and name HG1* ) 2.7 2.7 1.5
assign (resid 47 and name HB )(resid 36 and name HG2* ) 3.3 3.3 1.5
assign (resid 47 and name HN )(resid 36 and name HN ) 3.3 3.3 0
assign (resid 47 and name HN )(resid 37 and name HA ) 3.3 3.3 0
assign (resid 47 and name HN )(resid 46 and name HA ) 5 5 0
assign (resid 47 and name HN )(resid 47 and name HG* ) 3.3 3.3 2.7
!L48              
assign (resid 48 and name HN )(resid 47 and name HA ) 2.7 2.7 0
assign (resid 48 and name HN )(resid 47 and name HG* ) 3.3 3.3 3.4
assign (resid 48 and name HN )(resid 48 and name HB1 ) 3.3 3.3 0
assign (resid 48 and name HN )(resid 48 and name HB2 ) 3.3 3.3 0
!A49              
assign (resid 49 and name HN )(resid 33 and name HN ) 3.3 3.3 0
assign (resid 49 and name HN )(resid 48 and name HA ) 2.7 2.7 0
assign (resid 49 and name HN )(resid 48 and name HB* ) 3.3 3.3 1
assign (resid 49 and name HN )(resid 49 and name HB* ) 2.7 2.7 1.1
!E50              
assign (resid 50 and name HN )(resid 49 and name HA ) 2.7 2.7 0
assign (resid 50 and name HN )(resid 49 and name HB* ) 3.3 3.3 1.5
assign (resid 50 and name HN )(resid 50 and name HB1 ) 3.3 3.3 0
assign (resid 50 and name HN )(resid 50 and name HB2 ) 3.3 3.3 0
assign (resid 50 and name HN )(resid 50 and name HB* ) 2.9 2.9 0!!
assign (resid 50 and name HN )(resid 50 and name HG1 ) 5 5 0
assign (resid 50 and name HN )(resid 50 and name HG2 ) 5 5 0
assign (resid 50 and name HN )(resid 50 and name HG* ) 4.1 4.1 0!!
assign (resid 50 and name HN )(resid 51 and name HN ) 2.7 2.7 0
!A51              
assign (resid 51 and name HA )(resid 31 and name HA ) 5 5 0
assign (resid 51 and name HN )(resid 31 and name HA ) 5 5 0
assign (resid 51 and name HN )(resid 49 and name HB* ) 2.7 2.7 1.5
assign (resid 51 and name HN )(resid 50 and name HA ) 3.3 3.3 0
assign (resid 51 and name HN )(resid 50 and name HB1 ) 5 5 0
assign (resid 51 and name HN )(resid 50 and name HB2 ) 5 5 0
assign (resid 51 and name HN )(resid 50 and name HB* ) 4.1 4.1 0!!
assign (resid 51 and name HN )(resid 51 and name HB* ) 2.7 2.7 1.1
assign (resid 51 and name HN )(resid 75 and name HD* ) 5 5 3.4
!D52, stereo beta            
assign (resid 52 and name HN )(resid 31 and name HA ) 5 5 0
assign (resid 52 and name HN )(resid 31 and name HB1 ) 5 5 0
assign (resid 52 and name HN )(resid 31 and name HB2 ) 5 5 0
assign (resid 52 and name HN )(resid 31 and name HB* ) 4.1 4.1 0!!
assign (resid 52 and name HN )(resid 51 and name HA ) 2.7 2.7 0
assign (resid 52 and name HN )(resid 51 and name HB* ) 2.7 2.7 1.5
assign (resid 52 and name HN )(resid 51 and name HN ) 5 5 0
assign (resid 52 and name HN )(resid 52 and name HB2 ) 3.3 3.3 0
assign (resid 52 and name HN )(resid 52 and name HB1 ) 2.7 2.7 0
!G53              
assign (resid 53 and name HN )(resid 29 and name HG* ) 3.3 3.3 3.4
assign (resid 53 and name HN )(resid 52 and name HA ) 2.7 2.7 0
assign (resid 53 and name HN )(resid 52 and name HB2 ) 3.3 3.3 0
assign (resid 53 and name HN )(resid 52 and name HB1 ) 5 5 0
!V54, stereo gamma            
assign (resid 54 and name HA )(resid 54 and name HG2* ) 2.7 2.7 1.1
assign (resid 54 and name HA )(resid 54 and name HG1* ) 2.7 2.7 1.1
assign (resid 54 and name HN )(resid 54 and name HB ) 2.7 2.7 0
assign (resid 54 and name HN )(resid 54 and name HG2* ) 3.3 3.3 1.5
assign (resid 54 and name HN )(resid 54 and name HG1* ) 3.3 3.3 1.5
!I55              
assign (resid 55 and name HA )(resid 55 and name HD1* ) 2.7 2.7 1.5
assign (resid 55 and name HA )(resid 55 and name HG11 ) 5 5 0
assign (resid 55 and name HA )(resid 55 and name HG12 ) 5 5 0
assign (resid 55 and name HA )(resid 55 and name HG1* ) 4.1 4.1 0!!
assign (resid 55 and name HA )(resid 55 and name HG2* ) 2.7 2.7 1.1
assign (resid 55 and name HN )(resid 54 and name HA ) 2.7 2.7 0
assign (resid 55 and name HN )(resid 54 and name HB ) 5 5 0
assign (resid 55 and name HN )(resid 54 and name HG2* ) 3.3 3.3 1.5
assign (resid 55 and name HN )(resid 55 and name HB ) 3.3 3.3 0
assign (resid 55 and name HN )(resid 55 and name HG11 ) 3.3 3.3 0
assign (resid 55 and name HN )(resid 55 and name HG12 ) 3.3 3.3 0
assign (resid 55 and name HN )(resid 55 and name HG2* ) 5 5 1.5
!A56              
assign (resid 56 and name HN )(resid 55 and name HA ) 2.7 2.7 0
assign (resid 56 and name HN )(resid 55 and name HG2* ) 3.3 3.3 1.5
assign (resid 56 and name HN )(resid 56 and name HB* ) 2.7 2.7 1.1
assign (resid 56 and name HN )(resid 57 and name HN ) 2.7 2.7 0
assign (resid 56 and name HN )(resid 75 and name HA ) 3.3 3.3 0
!E57              
assign (resid 57 and name HN )(resid 55 and name HA ) 5 5 0
assign (resid 57 and name HN )(resid 55 and name HG2* ) 3.3 3.3 1.5
assign (resid 57 and name HN )(resid 56 and name HA ) 5 5 0
assign (resid 57 and name HN )(resid 56 and name HB* ) 2.7 2.7 1.5
assign (resid 57 and name HN )(resid 57 and name HB* ) 3.3 3.3 1.1
assign (resid 57 and name HN )(resid 74 and name HB* ) 5 5 1
!I58              
assign (resid 58 and name HA )(resid 58 and name HG11 ) 5 5 0
assign (resid 58 and name HA )(resid 58 and name HG12 ) 5 5 0
assign (resid 58 and name HA )(resid 58 and name HG1* ) 4.1 4.1 0!!
assign (resid 58 and name HA )(resid 58 and name HG2* ) 2.7 2.7 1.1
assign (resid 58 and name HD1* )(resid 58 and name HG1* ) 2.7 2.7 2.5
assign (resid 58 and name HG2* )(resid 58 and name HG11 ) 3.3 3.3 1.5
assign (resid 58 and name HG2* )(resid 58 and name HG12 ) 3.3 3.3 1.5
assign (resid 58 and name HN )(resid 57 and name HA ) 2.7 2.7 0
assign (resid 58 and name HN )(resid 57 and name HN ) 5 5 0
assign (resid 58 and name HN )(resid 58 and name HB ) 2.7 2.7 0
assign (resid 58 and name HN )(resid 58 and name HG11 ) 5 5 0
assign (resid 58 and name HN )(resid 58 and name HG12 ) 5 5 0
!V59, stereo gamma            
assign (resid 59 and name HN )(resid 58 and name HA ) 2.7 2.7 0
assign (resid 59 and name HN )(resid 58 and name HG2* ) 3.3 3.3 1.5
assign (resid 59 and name HN )(resid 59 and name HB ) 2.7 2.7 0
assign (resid 59 and name HN )(resid 59 and name HG2* ) 3.3 3.3 1.5
assign (resid 59 and name HN )(resid 60 and name HN ) 2.7 2.7 0
assign (resid 59 and name HN )(resid 73 and name HA1 ) 5 5 0
assign (resid 59 and name HN )(resid 73 and name HA2 ) 5 5 0
assign (resid 59 and name HN )(resid 73 and name HA* ) 3.9 3.9 0!!
!K60              
assign (resid 60 and name HN )(resid 58 and name HA ) 5 5 0
assign (resid 60 and name HN )(resid 58 and name HG2* ) 3.3 3.3 1.5
assign (resid 60 and name HN )(resid 59 and name HA ) 5 5 0
assign (resid 60 and name HN )(resid 59 and name HB ) 3.3 3.3 0
assign (resid 60 and name HN )(resid 59 and name HG1* ) 5 5 1.5
assign (resid 60 and name HN )(resid 59 and name HG2* ) 5 5 1.5
assign (resid 60 and name HN )(resid 60 and name HB1 ) 3.3 3.3 0
assign (resid 60 and name HN )(resid 60 and name HB2 ) 3.3 3.3 0
!N61, stereo beta            
assign (resid 61 and name HD2* )(resid 61 and name HB1 ) 5 5 1
assign (resid 61 and name HD21 )(resid 61 and name HB2 ) 5 5 0
assign (resid 61 and name HD22 )(resid 61 and name HB2 ) 5 5 0
assign (resid 61 and name HD2* )(resid 61 and name HB2 ) 3.9 3.9 0!!
assign (resid 61 and name HD2* )(resid 58 and name HG2* ) 5 5 2.5
assign (resid 61 and name HN )(resid 58 and name HG2* ) 5 5 1.5
assign (resid 61 and name HN )(resid 60 and name HA ) 2.7 2.7 0
assign (resid 61 and name HN )(resid 60 and name HB* ) 3.3 3.3 1
assign (resid 61 and name HN )(resid 61 and name HB1 ) 5 5 0
assign (resid 61 and name HN )(resid 61 and name HB2 ) 2.7 2.7 0
assign (resid 61 and name HN )(resid 61 and name HD21 ) 5 5 0
assign (resid 61 and name HN )(resid 61 and name HD22 ) 5 5 0
assign (resid 61 and name HN )(resid 61 and name HD2* ) 4.1 4.1 0!!
assign (resid 61 and name HN )(resid 64 and name HB1 ) 3.3 3.3 0
assign (resid 61 and name HN )(resid 64 and name HB2 ) 5 5 0
!E62              
assign (resid 62 and name HA )(resid 18 and name HG1* ) 2.7 2.7 1.5
assign (resid 62 and name HA )(resid 62 and name HG* ) 3.3 3.3 0.6
assign (resid 62 and name HN )(resid 21 and name HD1 ) 3.3 3.3 0
assign (resid 62 and name HN )(resid 58 and name HG2* ) 5 5 1.5
assign (resid 62 and name HN )(resid 61 and name HA ) 2.7 2.7 0
assign (resid 62 and name HN )(resid 61 and name HB1 ) 2.7 2.7 0
assign (resid 62 and name HN )(resid 61 and name HB2 ) 5 5 0
assign (resid 62 and name HN )(resid 62 and name HB* ) 2.7 2.7 0.6
assign (resid 62 and name HN )(resid 62 and name HG1 ) 3.3 3.3 0
assign (resid 62 and name HN )(resid 62 and name HG2 ) 3.3 3.3 0
assign (resid 62 and name HN )(resid 62 and name HG* ) 2.9 2.9 0!!
!G63              
assign (resid 63 and name HA* )(resid 62 and name HG* ) 5 5 2
assign (resid 63 and name HA* )(resid 17 and name HG2* ) 2.7 2.7 2.5
assign (resid 63 and name HN )(resid 17 and name HG2* ) 3.3 3.3 1.5
assign (resid 63 and name HN )(resid 18 and name HB ) 5 5 0
assign (resid 63 and name HN )(resid 18 and name HG2* ) 5 5 1.5
assign (resid 63 and name HN )(resid 18 and name HG1* ) 3.3 3.3 1.5
assign (resid 63 and name HN )(resid 18 and name HN ) 5 5 0
assign (resid 63 and name HN )(resid 62 and name HA ) 2.7 2.7 0
assign (resid 63 and name HN )(resid 64 and name HN ) 2.7 2.7 0
!D64, stereo beta            
assign (resid 64 and name HN )(resid 17 and name HG2* ) 5 5 1.5
assign (resid 64 and name HN )(resid 18 and name HB ) 3.3 3.3 0
assign (resid 64 and name HN )(resid 62 and name HA ) 3.3 3.3 0
assign (resid 64 and name HN )(resid 63 and name HA1 ) 5 5 0
assign (resid 64 and name HN )(resid 63 and name HA2 ) 5 5 0
assign (resid 64 and name HN )(resid 64 and name HB1 ) 2.7 2.7 0
assign (resid 64 and name HN )(resid 64 and name HB2 ) 3.3 3.3 0
!T65              
assign (resid 65 and name HA )(resid 65 and name HG2* ) 2.7 2.7 1.1
assign (resid 65 and name HN )(resid 64 and name HA ) 2.7 2.7 0
assign (resid 65 and name HN )(resid 64 and name HB1 ) 5 5 0
assign (resid 65 and name HN )(resid 64 and name HB2 ) 3.3 3.3 0
assign (resid 65 and name HN )(resid 65 and name HB ) 2.7 2.7 0
assign (resid 65 and name HN )(resid 65 and name HG2* ) 3.3 3.3 1.5
!V66              
assign (resid 66 and name HN )(resid 16 and name HN ) 3.3 3.3 0
assign (resid 66 and name HN )(resid 17 and name HA ) 3.3 3.3 0
assign (resid 66 and name HN )(resid 65 and name HA ) 2.7 2.7 0
assign (resid 66 and name HN )(resid 65 and name HG2* ) 2.7 2.7 1.5
assign (resid 66 and name HN )(resid 66 and name HB ) 5 5 0
assign (resid 66 and name HN )(resid 66 and name HG* ) 2.7 2.7 2.7
!L67              
assign (resid 67 and name HN )(resid 66 and name HA ) 3.3 3.3 0
assign (resid 67 and name HN )(resid 66 and name HB ) 3.3 3.3 0
assign (resid 67 and name HN )(resid 70 and name HB1 ) 3.3 3.3 0
!S68              
assign (resid 68 and name HA )(resid 6 and name HB* ) 3.3 3.3 1.5
assign (resid 68 and name HN )(resid 67 and name HA ) 3.3 3.3 0
assign (resid 68 and name HN )(resid 67 and name HB* ) 5 5 1
assign (resid 68 and name HN )(resid 68 and name HB1 ) 3.3 3.3 0
assign (resid 68 and name HN )(resid 68 and name HB2 ) 3.3 3.3 0
assign (resid 68 and name HN )(resid 68 and name HB* ) 2.9 2.9 0!!
assign (resid 68 and name HN )(resid 69 and name HN ) 5 5 0
assign (resid 68 and name HN )(resid 9 and name HD* ) 3.3 3.3 2
!G69              
assign (resid 69 and name HA* )(resid 6 and name HB* ) 5 5 2.5
assign (resid 69 and name HA* )(resid 68 and name HA ) 5 5 1
assign (resid 69 and name HN )(resid 6 and name HB* ) 3.3 3.3 1.5
assign (resid 69 and name HN )(resid 68 and name HA ) 2.7 2.7 0
assign (resid 69 and name HN )(resid 8 and name HA ) 5 5 0
!E70, stereo beta            
assign (resid 70 and name HA )(resid 70 and name HG* ) 3.3 3.3 0.6
assign (resid 70 and name HN )(resid 6 and name HB* ) 2.7 2.7 1.5
assign (resid 70 and name HN )(resid 68 and name HA ) 5 5 0
assign (resid 70 and name HN )(resid 69 and name HA* ) 3.3 3.3 1
assign (resid 70 and name HN )(resid 69 and name HN ) 5 5 0
assign (resid 70 and name HN )(resid 70 and name HB1 ) 2.7 2.7 0
assign (resid 70 and name HN )(resid 70 and name HB2 ) 3.3 3.3 0
assign (resid 70 and name HN )(resid 70 and name HG* ) 5 5 1
!L71              
assign (resid 71 and name HN )(resid 70 and name HA ) 2.7 2.7 0
assign (resid 71 and name HN )(resid 70 and name HN ) 5 5 0
assign (resid 71 and name HN )(resid 71 and name HB1 ) 2.7 2.7 0
assign (resid 71 and name HN )(resid 71 and name HB2 ) 2.7 2.7 0
assign (resid 71 and name HN )(resid 71 and name HD* ) 5 5 3.4
assign (resid 71 and name HN )(resid 71 and name HG ) 5 5 0
!L72, stereo beta            
assign (resid 72 and name HN )(resid 5 and name HA ) 2.7 2.7 0
assign (resid 72 and name HN )(resid 6 and name HN ) 5 5 0
assign (resid 72 and name HN )(resid 71 and name HA ) 2.7 2.7 0
assign (resid 72 and name HN )(resid 72 and name HB1 ) 5 5 0
assign (resid 72 and name HN )(resid 72 and name HB2 ) 3.3 3.3 0
assign (resid 72 and name HN )(resid 72 and name HD1* ) 5 5 1.5
assign (resid 72 and name HN )(resid 72 and name HD2* ) 5 5 1.5
assign (resid 72 and name HN )(resid 72 and name HG ) 2.7 2.7 0
assign (resid 72 and name HN )(resid 73 and name HN ) 2.7 2.7 0
!G73              
assign (resid 73 and name HA* )(resid 58 and name HA ) 3.3 3.3 1
assign (resid 73 and name HN )(resid 4 and name HB ) 3.3 3.3 0
assign (resid 73 and name HN )(resid 5 and name HA ) 5 5 0
assign (resid 73 and name HN )(resid 71 and name HA ) 5 5 0
assign (resid 73 and name HN )(resid 72 and name HA ) 5 5 0
assign (resid 73 and name HN )(resid 72 and name HB1 ) 5 5 0
assign (resid 73 and name HN )(resid 72 and name HB2 ) 3.3 3.3 0
assign (resid 73 and name HN )(resid 72 and name HG ) 5 5 0
!K74              
assign (resid 74 and name HA )(resid 74 and name HG1 ) 5 5 0
assign (resid 74 and name HA )(resid 74 and name HG2 ) 5 5 0
assign (resid 74 and name HA )(resid 74 and name HG* ) 4.1 4.1 0!!
assign (resid 74 and name HN )(resid 57 and name HN ) 2.7 2.7 0
assign (resid 74 and name HN )(resid 58 and name HA ) 5 5 0
assign (resid 74 and name HN )(resid 73 and name HA1 ) 3.3 3.3 0
assign (resid 74 and name HN )(resid 73 and name HA2 ) 3.3 3.3 0
assign (resid 74 and name HN )(resid 73 and name HA* ) 2.9 2.9 0!!
assign (resid 74 and name HN )(resid 73 and name HN ) 5 5 0
!L75              
assign (resid 75 and name HA )(resid 55 and name HA ) 2.7 2.7 0
assign (resid 75 and name HN )(resid 2 and name HN ) 3.3 3.3 0
assign (resid 75 and name HN )(resid 74 and name HA ) 2.7 2.7 0
assign (resid 75 and name HN )(resid 75 and name HB1 ) 2.7 2.7 0
assign (resid 75 and name HN )(resid 75 and name HB2 ) 2.7 2.7 0
assign (resid 75 and name HN )(resid 75 and name HD* ) 5 5 3.4
!T76              
assign (resid 76 and name HA )(resid 76 and name HG2* ) 2.7 2.7 1.1
assign (resid 76 and name HN )(resid 54 and name HN ) 3.3 3.3 0
assign (resid 76 and name HN )(resid 55 and name HA ) 3.3 3.3 0
assign (resid 76 and name HN )(resid 56 and name HB* ) 5 5 1.5
assign (resid 76 and name HN )(resid 75 and name HA ) 2.7 2.7 0
assign (resid 76 and name HN )(resid 75 and name HB* ) 3.3 3.3 1
assign (resid 76 and name HN )(resid 76 and name HB ) 2.7 2.7 0
assign (resid 76 and name HN )(resid 76 and name HG2* ) 3.3 3.3 1.5
!E77, stereo beta            
assign (resid 77 and name HA )(resid 77 and name HB1 ) 2.7 2.7 0
assign (resid 77 and name HA )(resid 77 and name HG* ) 2.7 2.7 0.6
assign (resid 77 and name HN )(resid 75 and name HD* ) 5 5 3.4
assign (resid 77 and name HN )(resid 76 and name HA ) 2.7 2.7 0
assign (resid 77 and name HN )(resid 76 and name HB ) 3.3 3.3 0
assign (resid 77 and name HN )(resid 76 and name HG2* ) 3.3 3.3 1.5
assign (resid 77 and name HN )(resid 77 and name HB1 ) 5 5 0
assign (resid 77 and name HN )(resid 77 and name HB2 ) 3.3 3.3 0
assign (resid 77 and name HN )(resid 77 and name HG* ) 3.3 3.3 1
assign (resid 77 and name HN )(resid 78 and name HN ) 5 5 0
!G78              
assign (resid 78 and name HN )(resid 77 and name HB1 ) 3.3 3.3 0
assign (resid 78 and name HN )(resid 77 and name HB2 ) 5 5 0
 
             
!!H-BOND CONSTRAINTS

!!H-bond between 72 HN and 4 CO
assign (resid 72 and name N )(resid 4 and name O ) 2.9 0.4 0.4
assign (resid 72 and name HN )(resid 4 and name O ) 1.9 0.4 0.4

!!H-bond between 66 HN and 16 CO
assign (resid 66 and name N )(resid 16 and name O ) 2.9 0.4 0.4
assign (resid 66 and name HN )(resid 16 and name O ) 1.9 0.4 0.4

!!H-bond between 19 HN and 37 CO
assign (resid 19 and name N )(resid 37 and name O ) 2.9 0.4 0.4
assign (resid 19 and name HN )(resid 37 and name O ) 1.9 0.4 0.4

!!H-bond between 35 HN and 47 CO
assign (resid 35 and name N )(resid 47 and name O ) 2.9 0.4 0.4
assign (resid 35 and name HN )(resid 47 and name O ) 1.9 0.4 0.4

!!H-bond between 36 HN and 47 CO
assign (resid 36 and name N )(resid 47 and name O ) 2.9 0.4 0.4
assign (resid 36 and name HN )(resid 47 and name O ) 1.9 0.4 0.4

!!H-bond between 47 HN and 36 CO
assign (resid 47 and name N )(resid 36 and name O ) 2.9 0.4 0.4
assign (resid 47 and name HN )(resid 36 and name O ) 1.9 0.4 0.4

!!H-bond between 39 HN and 17 CO
assign (resid 39 and name N )(resid 17 and name O ) 2.9 0.4 0.4
assign (resid 39 and name HN )(resid 17 and name O ) 1.9 0.4 0.4

!!H-bond between 38 HN and 45 CO
assign (resid 38 and name N )(resid 45 and name O ) 2.9 0.4 0.4
assign (resid 38 and name HN )(resid 45 and name O ) 1.9 0.4 0.4

!!H-bond between 76 HN and 54 CO
assign (resid 76 and name N )(resid 54 and name O ) 2.9 0.4 0.4
assign (resid 76 and name HN )(resid 54 and name O ) 1.9 0.4 0.4

!!H-bond between 45 HN and 38 CO
assign (resid 45 and name N )(resid 38 and name O ) 2.9 0.4 0.4
assign (resid 45 and name HN )(resid 38 and name O ) 1.9 0.4 0.4

!!H-bond between 4 HN and 73 CO
assign (resid 4 and name N )(resid 73 and name O ) 2.9 0.4 0.4
assign (resid 4 and name HN )(resid 73 and name O ) 1.9 0.4 0.4

!!H-bond between 6 HN and 70 CO
assign (resid 6 and name N )(resid 70 and name O ) 2.9 0.4 0.4
assign (resid 6 and name HN )(resid 70 and name O ) 1.9 0.4 0.4

!!H-bond between 59 HN and 72 CO
assign (resid 59 and name N )(resid 72 and name O ) 2.9 0.4 0.4
assign (resid 59 and name HN )(resid 72 and name O ) 1.9 0.4 0.4

!!H-bond between 18 HN and 64 CO
assign (resid 18 and name N )(resid 64 and name O ) 2.9 0.4 0.4
assign (resid 18 and name HN )(resid 64 and name O ) 1.9 0.4 0.4

!!H-bond between 75 HN and 2 CO
assign (resid 75 and name N )(resid 2 and name O ) 2.9 0.4 0.4
assign (resid 75 and name HN )(resid 2 and name O ) 1.9 0.4 0.4



restraints dihedral reset


!! Phi constraints AND Chi constraints

!! Phi restraints: minimum deviation = 30 degrees
!! 3J values from HMQC-J experiment, after fitting and/or spectral simulations
!! for 3J values > 9 Hz, phi = -120 +- 30
!! for 3J values > 8 Hz, phi = -120 +- 40
!! for 3J values < 6 Hz, phi = -55 +- 30

!!    ILE2
 assign (resid   1 and name c )   (resid   2 and name n ) 
        (resid   2 and name ca)   (resid   2 and name c )  1.0 -120.0 30.0 2
!!    ILE4
 assign (resid   3 and name c )   (resid   4 and name n) 
        (resid   4 and name ca)   (resid   4 and name c )  1.0 -120.0 30.0 2
!!    LYS5
 assign (resid   4 and name c )   (resid   5 and name n ) 
        (resid   5 and name ca)   (resid   5 and name c )  1.0 -120.0 30.0 2
!!    ALA6
 assign (resid   5 and name c )   (resid   6 and name n) 
        (resid   6 and name ca)   (resid   6 and name c )  1.0 -55.0 30.0 2
!!    GLU11
 assign (resid   10 and name c )   (resid   11 and name n ) 
        (resid   11 and name ca)   (resid   11 and name c )  1.0 -55.0 30.0 2
!!    ILE13 
 assign (resid   12 and name c )   (resid   13 and name n) 
        (resid   13 and name ca)   (resid   13 and name c )  1.0 -120.0 30.0 2
!!    THR17
 assign (resid   16 and name c )   (resid   17 and name n ) 
        (resid   17 and name ca)   (resid   17 and name c )  1.0 -120.0 30.0 2
!!    VAL18 
 assign (resid   17 and name c )   (resid   18 and name n) 
        (resid   18 and name ca)   (resid   18 and name c )  1.0 -55.0 30.0 2
!!    ALA19
 assign (resid   18 and name c )   (resid   19 and name n ) 
        (resid   19 and name ca)   (resid   19 and name c )  1.0 -120.0 40.0 2
!!    THR20
 assign (resid   19 and name c )   (resid   20 and name n ) 
        (resid   20 and name ca)   (resid   20 and name c )  1.0 -120.0 40.0 2
!!    TRP21 
 assign (resid   20 and name c )   (resid   21 and name n) 
        (resid   21 and name ca)   (resid   21 and name c )  1.0 -120.0 30.0 2
!!    LYS23
 assign (resid   22 and name c )   (resid   23 and name n ) 
        (resid   23 and name ca)   (resid   23 and name c )  1.0 -120.0 40.0 2
!!    LYS24
 assign (resid   23 and name c )   (resid   24 and name n ) 
        (resid   24 and name ca)   (resid   24 and name c )  1.0 -120.0 40.0 2
!!    VAL29 
 assign (resid   28 and name c )   (resid   29 and name n) 
        (resid   29 and name ca)   (resid   29 and name c )  1.0 -120.0 30.0 2
!!    LYS30
 assign (resid   29 and name c )   (resid   30 and name n ) 
        (resid   30 and name ca)   (resid   30 and name c )  1.0 -120.0 40.0 2
!!    ARG31
 assign (resid   30 and name c )   (resid   31 and name n ) 
        (resid   31 and name ca)   (resid   31 and name c )  1.0 -55.0 30.0 2
!!    LEU34 
 assign (resid   33 and name c )   (resid   34 and name n) 
        (resid   34 and name ca)   (resid   34 and name c )  1.0 -55.0 30.0 2
!!    ILE35
 assign (resid   34 and name c )   (resid   35 and name n ) 
        (resid   35 and name ca)   (resid   35 and name c )  1.0 -120.0 30.0 2
!!    ASP37 
 assign (resid   36 and name c )   (resid   37 and name n) 
        (resid   37 and name ca)   (resid   37 and name c )  1.0 -120.0 30.0 2
!!    ILE38
 assign (resid   37 and name c )   (resid   38 and name n ) 
        (resid   38 and name ca)   (resid   38 and name c )  1.0 -120.0 30.0 2
!!    GLU39 
 assign (resid   38 and name c )   (resid   39 and name n) 
        (resid   39 and name ca)   (resid   39 and name c )  1.0 -120.0 40.0 2
!!    THR40
 assign (resid   39 and name c )   (resid   40 and name n ) 
        (resid   40 and name ca)   (resid   40 and name c )  1.0 -120.0 40.0 2
!!    ASP41 
 assign (resid   40 and name c )   (resid   41 and name n) 
        (resid   41 and name ca)   (resid   41 and name c )  1.0 -55.0 30.0 2
!!    LYS42
 assign (resid   41 and name c )   (resid   42 and name n ) 
        (resid   42 and name ca)   (resid   42 and name c )  1.0 -120.0 40.0 2
!!    VAL43 
 assign (resid   42 and name c )   (resid   43 and name n) 
        (resid   43 and name ca)   (resid   43 and name c )  1.0 -120.0 40.0 2
!!    VAL44
 assign (resid   43 and name c )   (resid   44 and name n ) 
        (resid   44 and name ca)   (resid   44 and name c )  1.0 -120.0 30.0 2
!!    MET45 
 assign (resid   44 and name c )   (resid   45 and name n) 
        (resid   45 and name ca)   (resid   45 and name c )  1.0 -120.0 40.0 2
!!    VAL47
 assign (resid   46 and name c )   (resid   47 and name n ) 
        (resid   47 and name ca)   (resid   47 and name c )  1.0 -120.0 30.0 2
!!    LEU48 
 assign (resid   47 and name c )   (resid   48 and name n) 
        (resid   48 and name ca)   (resid   48 and name c )  1.0 -120.0 30.0 2
!!    ALA49
 assign (resid   48 and name c )   (resid   49 and name n ) 
        (resid   49 and name ca)   (resid   49 and name c )  1.0 -55.0 30.0 2
!!    VAL54
 assign (resid   53 and name c )   (resid   54 and name n ) 
        (resid   54 and name ca)   (resid   54 and name c )  1.0 -120.0 30.0 2
!!    ILE55
 assign (resid   54 and name c )   (resid   55 and name n ) 
        (resid   55 and name ca)   (resid   55 and name c )  1.0 -55.0 30.0 2
!!    ILE58 
 assign (resid   57 and name c )   (resid   58 and name n) 
        (resid   58 and name ca)   (resid   58 and name c )  1.0 -120.0 30.0 2
!!    VAL59
 assign (resid   58 and name c )   (resid   59 and name n ) 
        (resid   59 and name ca)   (resid   59 and name c )  1.0 -120.0 30.0 2
!!    LYS60 
 assign (resid   59 and name c )   (resid   60 and name n) 
        (resid   60 and name ca)   (resid   60 and name c )  1.0 -120.0 30.0 2
!!    ASN61
 assign (resid   60 and name c )   (resid   61 and name n ) 
        (resid   61 and name ca)   (resid   61 and name c )  1.0 -120.0 40.0 2
!!    GLU62 
 assign (resid   61 and name c )   (resid   62 and name n) 
        (resid   62 and name ca)   (resid   62 and name c )  1.0 -55.0 30.0 2
!!    VAL66
 assign (resid   65 and name c )   (resid   66 and name n )
        (resid   66 and name ca)   (resid   66 and name c )  1.0 -120.0 30.0 2
!!    LEU67 
 assign (resid   66 and name c )   (resid   67 and name n) 
        (resid   67 and name ca)   (resid   67 and name c )  1.0 -120.0 30.0 2
!!    SER68
 assign (resid   67 and name c )   (resid   68 and name n ) 
        (resid   68 and name ca)   (resid   68 and name c )  1.0 -55.0 30.0 2
!!    GLU70 
 assign (resid   69 and name c )   (resid   70 and name n) 
        (resid   70 and name ca)   (resid   70 and name c )  1.0 -55.0 30.0 2
!!    LEU71
 assign (resid   70 and name c )   (resid   71 and name n ) 
        (resid   71 and name ca)   (resid   71 and name c )  1.0 -55.0 30.0 2
!!    LEU72
 assign (resid   71 and name c )   (resid   72 and name n ) 
        (resid   72 and name ca)   (resid   72 and name c )  1.0 -120.0 40.0 2
!!    LYS74 
 assign (resid   73 and name c )   (resid   74 and name n) 
        (resid   74 and name ca)   (resid   74 and name c )  1.0 -120.0 30.0 2
!!    LEU75
 assign (resid   74 and name c )   (resid   75 and name n ) 
        (resid   75 and name ca)   (resid   75 and name c )  1.0 -120.0 30.0 2
!!    THR76 
 assign (resid   75 and name c )   (resid   76 and name n) 
        (resid   76 and name ca)   (resid   76 and name c )  1.0 -120.0 40.0 2
!!    GLU77
 assign (resid   76 and name c )   (resid   77 and name n ) 
        (resid   77 and name ca)   (resid   77 and name c )  1.0 -55.0 30.0 2


!! Chi constraints: minimum deviation = 30 degrees
!! beta-methylene protons


!!    D3, g2t3
 assign (resid   3 and name n )   (resid   3 and name ca ) 
        (resid   3 and name cb)   (resid   3 and name cg )  1.0 180.0 30.0 2
!!    W21, t2g3 
 assign (resid   21 and name n )   (resid   21 and name ca) 
        (resid   21 and name cb)   (resid   21 and name cg )  1.0 -60.0 30.0 2
!!    H22, t2g3
 assign (resid   22 and name n )   (resid   22 and name ca ) 
        (resid   22 and name cb)   (resid   22 and name cg )  1.0 -60.0 30.0 2
!!    D32, g2t3
 assign (resid   32 and name n )   (resid   32 and name ca ) 
        (resid   32 and name cb)   (resid   32 and name cg )  1.0 180.0 30.0 2
!!    D37, t2g3
 assign (resid   37 and name n )   (resid   37 and name ca) 
        (resid   37 and name cb)   (resid   37 and name cg )  1.0 -60.0 30.0 2
!!    K42, t2g3
 assign (resid   42 and name n )   (resid   42 and name ca ) 
        (resid   42 and name cb)   (resid   42 and name cg )  1.0 -60.0 30.0 2
!!    M45, t2g3
 assign (resid   45 and name n )   (resid   45 and name ca ) 
        (resid   45 and name cb)   (resid   45 and name cg )  1.0 -60.0 30.0 2
!!    D52, g2t3 
 assign (resid   52 and name n )   (resid   52 and name ca) 
        (resid   52 and name cb)   (resid   52 and name cg )  1.0 180.0 30.0 2
!!    N61, t2g3
 assign (resid   61 and name n )   (resid   61 and name ca ) 
        (resid   61 and name cb)   (resid   61 and name cg )  1.0 -60.0 30.0 2
!!    D64, g2t3
 assign (resid   64 and name n )   (resid   64 and name ca ) 
        (resid   64 and name cb)   (resid   64 and name cg )  1.0 180.0 30.0 2
!!    E70, g2t3
 assign (resid   70 and name n )   (resid   70 and name ca) 
        (resid   70 and name cb)   (resid   70 and name cg )  1.0 180.0 30.0 2
!!    L72, t2g3
 assign (resid   72 and name n )   (resid   72 and name ca ) 
        (resid   72 and name cb)   (resid   72 and name cg )  1.0 -60.0 30.0 2
!!    E77, t2g3
 assign (resid   77 and name n )   (resid   77 and name ca ) 
        (resid   77 and name cb)   (resid   77 and name cg )  1.0 -60.0 30.0 2
  

!!    Valines 

!!   V18, g+ 
 assign (resid   18 and name n )   (resid   18 and name ca) 
        (resid   18 and name cb)   (resid   18 and name cg1)  1.0 180.0 30.0 2
!!   V36, t
 assign (resid   36 and name n )   (resid   36 and name ca ) 
        (resid   36 and name cb)   (resid   36 and name cg1)  1.0 60.0 30.0 2
!!   V43, g+ 
 assign (resid   43 and name n )   (resid   43 and name ca) 
        (resid   43 and name cb)   (resid   43 and name cg1)  1.0 180.0 30.0 2
!!   V54, g+ 
 assign (resid   54 and name n )   (resid   54 and name ca) 
        (resid   54 and name cb)   (resid   54 and name cg1)  1.0 180.0 30.0 2
!!   V59, g+ 
 assign (resid   59 and name n )   (resid   59 and name ca) 
        (resid   59 and name cb)   (resid   59 and name cg1)  1.0 180.0 30.0 2


end

  Entry H atom name         Submitted Coord H atom name
    1   1H    ALA   1          3H        ALA   1 -10.886   7.851   1.999
    2   2H    ALA   1          2H        ALA   1 -11.617   9.341   1.637
    3   3H    ALA   1          1H        ALA   1 -12.056   7.944   0.776
    4    HA   ALA   1           HA       ALA   1 -10.390   8.154  -0.659
    5   1HB   ALA   1          2HB       ALA   1 -10.467  10.786   0.779
    6   2HB   ALA   1          1HB       ALA   1  -9.217  10.511  -0.434
    7   3HB   ALA   1          3HB       ALA   1 -10.919  10.411  -0.884
    8    H    ILE   2           H        ILE   2  -8.393   7.239  -0.776
    9    HA   ILE   2           HA       ILE   2  -6.426   7.823   1.379
   10    HB   ILE   2           HB       ILE   2  -6.779   4.997   0.408
   11   1HG1  ILE   2          2HG1      ILE   2  -8.209   6.230   2.784
   12   2HG1  ILE   2          1HG1      ILE   2  -8.991   5.822   1.256
   13   1HG2  ILE   2          1HG2      ILE   2  -4.768   5.792   1.733
   14   2HG2  ILE   2          3HG2      ILE   2  -5.869   6.107   3.075
   15   3HG2  ILE   2          2HG2      ILE   2  -5.662   4.463   2.472
   16   1HD1  ILE   2          1HD1      ILE   2  -7.398   3.750   2.751
   17   2HD1  ILE   2          3HD1      ILE   2  -9.072   4.081   3.196
   18   3HD1  ILE   2          2HD1      ILE   2  -8.687   3.514   1.571
   19    H    ASP   3           H        ASP   3  -4.757   8.683   0.230
   20    HA   ASP   3           HA       ASP   3  -4.283   8.085  -2.556
   21   1HB   ASP   3          2HB       ASP   3  -3.623  10.225  -1.395
   22   2HB   ASP   3          1HB       ASP   3  -2.346   9.319  -0.577
   23    H    ILE   4           H        ILE   4  -2.942   6.553  -3.452
   24    HA   ILE   4           HA       ILE   4  -1.425   4.823  -1.537
   25    HB   ILE   4           HB       ILE   4  -2.542   4.048  -4.248
   26   1HG1  ILE   4          2HG1      ILE   4  -3.586   3.291  -1.504
   27   2HG1  ILE   4          1HG1      ILE   4  -4.274   4.594  -2.473
   28   1HG2  ILE   4          3HG2      ILE   4  -1.365   2.427  -1.969
   29   2HG2  ILE   4          2HG2      ILE   4  -2.053   1.755  -3.447
   30   3HG2  ILE   4          1HG2      ILE   4  -0.590   2.737  -3.522
   31   1HD1  ILE   4          3HD1      ILE   4  -4.628   2.946  -4.332
   32   2HD1  ILE   4          2HD1      ILE   4  -4.094   1.668  -3.241
   33   3HD1  ILE   4          1HD1      ILE   4  -5.562   2.578  -2.882
   34    H    LYS   5           H        LYS   5   0.699   5.395  -1.687
   35    HA   LYS   5           HA       LYS   5   1.857   5.634  -4.430
   36   1HB   LYS   5          2HB       LYS   5   3.465   7.336  -3.253
   37   2HB   LYS   5          1HB       LYS   5   1.871   7.885  -3.775
   38   1HG   LYS   5          2HG       LYS   5   1.032   7.316  -1.448
   39   2HG   LYS   5          1HG       LYS   5   2.717   7.081  -0.981
   40   1HD   LYS   5          2HD       LYS   5   3.068   9.456  -2.027
   41   2HD   LYS   5          1HD       LYS   5   1.324   9.613  -1.813
   42   1HE   LYS   5          2HE       LYS   5   2.173   8.543   0.606
   43   2HE   LYS   5          1HE       LYS   5   3.451   9.686   0.192
   44   1HZ   LYS   5          2HZ       LYS   5   1.712  11.363  -0.203
   45   2HZ   LYS   5          1HZ       LYS   5   0.542  10.258   0.341
   46   3HZ   LYS   5          3HZ       LYS   5   1.739  10.815   1.405
   47    H    ALA   6           H        ALA   6   4.333   5.380  -4.299
   48    HA   ALA   6           HA       ALA   6   4.934   2.906  -2.955
   49   1HB   ALA   6          1HB       ALA   6   6.051   4.280  -5.043
   50   2HB   ALA   6          3HB       ALA   6   7.224   4.588  -3.762
   51   3HB   ALA   6          2HB       ALA   6   6.830   2.930  -4.217
   52    HA   PRO   7           HA       PRO   7   6.355   4.367   0.927
   53   1HB   PRO   7          2HB       PRO   7   8.160   2.375   1.507
   54   2HB   PRO   7          1HB       PRO   7   6.403   2.158   1.585
   55   1HG   PRO   7          2HG       PRO   7   8.328   1.169  -0.468
   56   2HG   PRO   7          1HG       PRO   7   6.758   0.502   0.012
   57   1HD   PRO   7          2HD       PRO   7   7.265   2.046  -2.308
   58   2HD   PRO   7          1HD       PRO   7   5.663   1.654  -1.640
   59    H    THR   8           H        THR   8   8.308   5.199   2.037
   60    HA   THR   8           HA       THR   8  10.155   6.477   0.201
   61    HB   THR   8           HB       THR   8  10.185   6.287   3.230
   62    HG1  THR   8           HG1      THR   8   9.441   8.518   2.892
   63   1HG2  THR   8          2HG2      THR   8  12.265   7.030   1.569
   64   2HG2  THR   8          1HG2      THR   8  11.487   8.571   1.932
   65   3HG2  THR   8          3HG2      THR   8  12.065   7.545   3.244
   66    H    PHE   9           H        PHE   9  11.839   5.403  -0.705
   67    HA   PHE   9           HA       PHE   9  12.835   2.903   0.390
   68   1HB   PHE   9          2HB       PHE   9  14.037   4.657  -1.775
   69   2HB   PHE   9          1HB       PHE   9  14.414   2.957  -1.473
   70    HD1  PHE   9           HD1      PHE   9  12.586   1.224  -1.735
   71    HD2  PHE   9           HD2      PHE   9  12.134   5.286  -3.057
   72    HE1  PHE   9           HE1      PHE   9  10.684   0.544  -3.173
   73    HE2  PHE   9           HE2      PHE   9  10.232   4.606  -4.495
   74    HZ   PHE   9           HZ       PHE   9   9.506   2.236  -4.553
   75    HA   PRO  10           HA       PRO  10  15.950   4.551   3.009
   76   1HB   PRO  10          2HB       PRO  10  17.560   2.325   3.122
   77   2HB   PRO  10          1HB       PRO  10  16.018   2.463   3.984
   78   1HG   PRO  10          2HG       PRO  10  16.661   0.895   1.530
   79   2HG   PRO  10          1HG       PRO  10  15.412   0.604   2.752
   80   1HD   PRO  10          2HD       PRO  10  14.997   1.749   0.196
   81   2HD   PRO  10          1HD       PRO  10  13.838   1.754   1.545
   82    H    GLU  11           H        GLU  11  18.684   3.829   2.923
   83    HA   GLU  11           HA       GLU  11  19.573   5.423   0.632
   84   1HB   GLU  11          2HB       GLU  11  20.528   5.110   3.171
   85   2HB   GLU  11          1HB       GLU  11  21.602   4.033   2.277
   86   1HG   GLU  11          2HG       GLU  11  22.151   5.851   0.715
   87   2HG   GLU  11          1HG       GLU  11  21.054   6.933   1.574
   88    H    SER  12           H        SER  12  20.362   2.137   1.833
   89    HA   SER  12           HA       SER  12  21.932   1.178  -0.202
   90   1HB   SER  12          2HB       SER  12  21.077  -0.134   1.785
   91   2HB   SER  12          1HB       SER  12  19.576  -0.382   0.891
   92    HG   SER  12           HG       SER  12  20.722  -2.076   0.253
   93    H    ILE  13           H        ILE  13  18.373   1.420  -0.299
   94    HA   ILE  13           HA       ILE  13  18.475   0.772  -3.205
   95    HB   ILE  13           HB       ILE  13  16.039   1.065  -1.424
   96   1HG1  ILE  13          2HG1      ILE  13  17.408  -1.497  -2.293
   97   2HG1  ILE  13          1HG1      ILE  13  17.666  -0.753  -0.715
   98   1HG2  ILE  13          1HG2      ILE  13  16.544   0.398  -4.266
   99   2HG2  ILE  13          3HG2      ILE  13  15.397  -0.655  -3.437
  100   3HG2  ILE  13          2HG2      ILE  13  15.106   1.083  -3.508
  101   1HD1  ILE  13          1HD1      ILE  13  15.087  -0.782  -0.501
  102   2HD1  ILE  13          3HD1      ILE  13  15.127  -1.929  -1.840
  103   3HD1  ILE  13          2HD1      ILE  13  15.938  -2.316  -0.323
  104    H    ALA  14           H        ALA  14  17.557   2.225  -4.734
  105    HA   ALA  14           HA       ALA  14  16.985   4.964  -3.675
  106   1HB   ALA  14          3HB       ALA  14  19.244   4.529  -4.939
  107   2HB   ALA  14          2HB       ALA  14  18.225   4.527  -6.379
  108   3HB   ALA  14          1HB       ALA  14  18.290   5.955  -5.346
  109    H    ASP  15           H        ASP  15  15.479   2.428  -4.886
  110    HA   ASP  15           HA       ASP  15  13.262   3.902  -5.934
  111   1HB   ASP  15          2HB       ASP  15  13.541   2.792  -8.313
  112   2HB   ASP  15          1HB       ASP  15  14.334   4.327  -7.958
  113    H    GLY  16           H        GLY  16  11.978   2.067  -7.476
  114   1HA   GLY  16          2HA       GLY  16  12.310  -0.621  -6.329
  115   2HA   GLY  16          1HA       GLY  16  10.831   0.215  -5.852
  116    H    THR  17           H        THR  17   9.975  -1.792  -7.085
  117    HA   THR  17           HA       THR  17   9.295  -0.894  -9.816
  118    HB   THR  17           HB       THR  17  10.546  -3.599  -9.245
  119    HG1  THR  17           HG1      THR  17  12.286  -2.742 -10.034
  120   1HG2  THR  17          3HG2      THR  17   8.645  -2.828 -11.207
  121   2HG2  THR  17          2HG2      THR  17  10.197  -2.988 -12.028
  122   3HG2  THR  17          1HG2      THR  17   9.542  -4.344 -11.110
  123    H    VAL  18           H        VAL  18   7.136  -1.195 -10.076
  124    HA   VAL  18           HA       VAL  18   5.402  -2.227  -8.151
  125    HB   VAL  18           HB       VAL  18   4.964  -2.389 -11.148
  126   1HG1  VAL  18          2HG1      VAL  18   3.321  -3.585  -9.682
  127   2HG1  VAL  18          1HG1      VAL  18   3.000  -2.057  -8.861
  128   3HG1  VAL  18          3HG1      VAL  18   2.605  -2.239 -10.570
  129   1HG2  VAL  18          1HG2      VAL  18   5.614  -0.126  -9.712
  130   2HG2  VAL  18          3HG2      VAL  18   4.677  -0.134 -11.205
  131   3HG2  VAL  18          2HG2      VAL  18   3.852  -0.114  -9.646
  132    H    ALA  19           H        ALA  19   4.153  -4.270  -8.139
  133    HA   ALA  19           HA       ALA  19   5.881  -6.554  -8.970
  134   1HB   ALA  19          3HB       ALA  19   5.320  -6.388  -6.557
  135   2HB   ALA  19          2HB       ALA  19   3.607  -6.475  -6.963
  136   3HB   ALA  19          1HB       ALA  19   4.660  -7.853  -7.282
  137    H    THR  20           H        THR  20   2.366  -6.323  -8.389
  138    HA   THR  20           HA       THR  20   1.759  -6.849 -11.202
  139    HB   THR  20           HB       THR  20   1.431  -8.998  -9.096
  140    HG1  THR  20           HG1      THR  20   3.047  -9.787 -10.142
  141   1HG2  THR  20          1HG2      THR  20   0.054  -8.636 -11.759
  142   2HG2  THR  20          3HG2      THR  20   0.231 -10.219 -11.002
  143   3HG2  THR  20          2HG2      THR  20  -0.681  -8.948 -10.187
  144    H    TRP  21           H        TRP  21  -0.252  -6.013 -11.629
  145    HA   TRP  21           HA       TRP  21  -1.832  -5.020  -9.355
  146   1HB   TRP  21          2HB       TRP  21  -1.682  -4.514 -12.292
  147   2HB   TRP  21          1HB       TRP  21  -3.221  -4.218 -11.489
  148    HD1  TRP  21           HD1      TRP  21   0.227  -2.812 -11.916
  149    HE1  TRP  21           HE1      TRP  21   0.447  -0.629 -10.550
  150    HE3  TRP  21           HE3      TRP  21  -4.082  -3.020  -9.185
  151    HZ2  TRP  21           HZ2      TRP  21  -0.984   0.818  -8.593
  152    HZ3  TRP  21           HZ3      TRP  21  -4.630  -1.216  -7.570
  153    HH2  TRP  21           HH2      TRP  21  -3.087   0.704  -7.269
  154    H    HIS  22           H        HIS  22  -2.533  -7.181  -8.642
  155    HA   HIS  22           HA       HIS  22  -3.807  -9.179 -10.056
  156   1HB   HIS  22          2HB       HIS  22  -5.259  -8.233  -7.619
  157   2HB   HIS  22          1HB       HIS  22  -4.763  -9.869  -8.067
  158    HD1  HIS  22           HD1      HIS  22  -3.258  -6.602  -6.850
  159    HD2  HIS  22           HD2      HIS  22  -2.336 -10.664  -6.952
  160    HE1  HIS  22           HE1      HIS  22  -1.106  -6.877  -5.561
  161    H    LYS  23           H        LYS  23  -5.607  -6.396  -8.681
  162    HA   LYS  23           HA       LYS  23  -7.699  -6.878 -10.748
  163   1HB   LYS  23          2HB       LYS  23  -7.691  -5.545  -8.052
  164   2HB   LYS  23          1HB       LYS  23  -8.937  -5.136  -9.231
  165   1HG   LYS  23          2HG       LYS  23  -9.657  -7.435  -9.374
  166   2HG   LYS  23          1HG       LYS  23  -8.290  -7.976  -8.399
  167   1HD   LYS  23          2HD       LYS  23  -9.155  -6.612  -6.497
  168   2HD   LYS  23          1HD       LYS  23 -10.566  -6.199  -7.473
  169   1HE   LYS  23          2HE       LYS  23  -9.775  -9.068  -6.955
  170   2HE   LYS  23          1HE       LYS  23 -10.825  -8.179  -5.852
  171   1HZ   LYS  23          2HZ       LYS  23 -12.085  -7.619  -8.042
  172   2HZ   LYS  23          1HZ       LYS  23 -11.323  -9.024  -8.618
  173   3HZ   LYS  23          3HZ       LYS  23 -12.343  -9.108  -7.266
  174    H    LYS  24           H        LYS  24  -8.841  -4.471 -11.083
  175    HA   LYS  24           HA       LYS  24  -6.616  -2.635 -11.877
  176   1HB   LYS  24          2HB       LYS  24  -8.659  -3.930 -13.535
  177   2HB   LYS  24          1HB       LYS  24  -8.625  -2.178 -13.730
  178   1HG   LYS  24          2HG       LYS  24  -6.198  -2.264 -14.156
  179   2HG   LYS  24          1HG       LYS  24  -6.224  -4.017 -13.955
  180   1HD   LYS  24          2HD       LYS  24  -8.217  -3.644 -15.804
  181   2HD   LYS  24          1HD       LYS  24  -7.073  -2.379 -16.253
  182   1HE   LYS  24          2HE       LYS  24  -5.686  -3.898 -17.163
  183   2HE   LYS  24          1HE       LYS  24  -5.636  -4.803 -15.650
  184   1HZ   LYS  24          1HZ       LYS  24  -7.984  -5.014 -17.412
  185   2HZ   LYS  24          3HZ       LYS  24  -6.587  -5.911 -17.762
  186   3HZ   LYS  24          2HZ       LYS  24  -7.386  -6.131 -16.279
  187    HA   PRO  25           HA       PRO  25  -8.991   0.603 -10.127
  188   1HB   PRO  25          2HB       PRO  25  -8.558   2.641 -11.923
  189   2HB   PRO  25          1HB       PRO  25  -7.330   2.061 -10.783
  190   1HG   PRO  25          2HG       PRO  25  -7.540   1.583 -13.723
  191   2HG   PRO  25          1HG       PRO  25  -6.100   1.620 -12.693
  192   1HD   PRO  25          2HD       PRO  25  -7.373  -0.712 -13.644
  193   2HD   PRO  25          1HD       PRO  25  -6.186  -0.644 -12.324
  194    H    GLY  26           H        GLY  26 -11.204   0.727 -10.115
  195   1HA   GLY  26          2HA       GLY  26 -13.144   1.832 -11.302
  196   2HA   GLY  26          1HA       GLY  26 -12.603   0.976 -12.751
  197    H    GLU  27           H        GLU  27 -12.191  -0.868  -9.928
  198    HA   GLU  27           HA       GLU  27 -14.726  -2.346 -10.520
  199   1HB   GLU  27          2HB       GLU  27 -12.108  -3.462  -9.466
  200   2HB   GLU  27          1HB       GLU  27 -13.557  -4.393  -9.847
  201   1HG   GLU  27          2HG       GLU  27 -12.810  -2.722 -12.092
  202   2HG   GLU  27          1HG       GLU  27 -11.459  -3.746 -11.607
  203    H    ALA  28           H        ALA  28 -15.306  -3.783  -8.493
  204    HA   ALA  28           HA       ALA  28 -15.515  -1.921  -6.222
  205   1HB   ALA  28          1HB       ALA  28 -17.428  -3.375  -7.079
  206   2HB   ALA  28          3HB       ALA  28 -16.573  -4.753  -6.385
  207   3HB   ALA  28          2HB       ALA  28 -17.138  -3.448  -5.341
  208    H    VAL  29           H        VAL  29 -14.373  -2.114  -4.326
  209    HA   VAL  29           HA       VAL  29 -12.508  -4.444  -4.122
  210    HB   VAL  29           HB       VAL  29 -12.121  -1.855  -2.638
  211   1HG1  VAL  29          3HG1      VAL  29 -10.582  -4.288  -3.315
  212   2HG1  VAL  29          2HG1      VAL  29  -9.686  -2.776  -3.463
  213   3HG1  VAL  29          1HG1      VAL  29 -10.433  -3.211  -1.926
  214   1HG2  VAL  29          2HG2      VAL  29 -11.716  -2.404  -5.561
  215   2HG2  VAL  29          1HG2      VAL  29 -12.249  -0.922  -4.769
  216   3HG2  VAL  29          3HG2      VAL  29 -10.549  -1.387  -4.716
  217    H    LYS  30           H        LYS  30 -11.960  -4.984  -1.770
  218    HA   LYS  30           HA       LYS  30 -14.240  -4.441   0.067
  219   1HB   LYS  30          2HB       LYS  30 -13.991  -6.838  -1.313
  220   2HB   LYS  30          1HB       LYS  30 -13.252  -7.192   0.249
  221   1HG   LYS  30          2HG       LYS  30 -15.235  -6.466   1.427
  222   2HG   LYS  30          1HG       LYS  30 -15.962  -5.876  -0.067
  223   1HD   LYS  30          2HD       LYS  30 -16.027  -8.160  -0.964
  224   2HD   LYS  30          1HD       LYS  30 -15.253  -8.769   0.500
  225   1HE   LYS  30          2HE       LYS  30 -17.157  -8.546   1.766
  226   2HE   LYS  30          1HE       LYS  30 -17.717  -7.138   0.865
  227   1HZ   LYS  30          1HZ       LYS  30 -18.039  -8.784  -1.040
  228   2HZ   LYS  30          3HZ       LYS  30 -17.933  -9.992   0.145
  229   3HZ   LYS  30          2HZ       LYS  30 -19.161  -8.822   0.235
  230    H    ARG  31           H        ARG  31 -13.472  -3.872   2.046
  231    HA   ARG  31           HA       ARG  31 -10.854  -3.436   2.744
  232   1HB   ARG  31          2HB       ARG  31 -12.890  -2.877   4.132
  233   2HB   ARG  31          1HB       ARG  31 -12.882  -4.547   4.700
  234   1HG   ARG  31          2HG       ARG  31 -10.234  -3.388   4.908
  235   2HG   ARG  31          1HG       ARG  31 -11.415  -2.401   5.770
  236   1HD   ARG  31          2HD       ARG  31 -11.997  -5.154   6.294
  237   2HD   ARG  31          1HD       ARG  31 -10.278  -4.887   6.586
  238    HE   ARG  31           HE       ARG  31 -11.152  -2.862   8.000
  239   1HH1  ARG  31          2HH1      ARG  31 -13.775  -4.683   7.223
  240   2HH1  ARG  31          1HH1      ARG  31 -14.188  -5.158   8.837
  241   1HH2  ARG  31          1HH2      ARG  31 -11.234  -3.983  10.221
  242   2HH2  ARG  31          2HH2      ARG  31 -12.749  -4.762  10.534
  243    H    ASP  32           H        ASP  32  -9.135  -4.650   3.574
  244    HA   ASP  32           HA       ASP  32  -7.892  -6.569   4.122
  245   1HB   ASP  32          2HB       ASP  32  -9.997  -7.010   5.562
  246   2HB   ASP  32          1HB       ASP  32 -10.485  -8.107   4.270
  247    H    GLU  33           H        GLU  33  -8.484  -5.865   1.394
  248    HA   GLU  33           HA       GLU  33  -8.306  -8.583   0.173
  249   1HB   GLU  33          2HB       GLU  33 -10.573  -7.516  -0.201
  250   2HB   GLU  33          1HB       GLU  33  -9.749  -6.241  -1.099
  251   1HG   GLU  33          2HG       GLU  33  -9.219  -7.630  -2.861
  252   2HG   GLU  33          1HG       GLU  33  -9.132  -9.066  -1.841
  253    H    LEU  34           H        LEU  34  -6.257  -8.690  -0.611
  254    HA   LEU  34           HA       LEU  34  -4.393  -6.717  -0.985
  255   1HB   LEU  34          2HB       LEU  34  -3.936  -9.119  -1.360
  256   2HB   LEU  34          1HB       LEU  34  -4.832  -9.046  -2.877
  257    HG   LEU  34           HG       LEU  34  -3.248  -7.309  -3.696
  258   1HD1  LEU  34          1HD1      LEU  34  -2.569  -7.156  -0.972
  259   2HD1  LEU  34          3HD1      LEU  34  -1.155  -7.854  -1.762
  260   3HD1  LEU  34          2HD1      LEU  34  -1.791  -6.300  -2.303
  261   1HD2  LEU  34          2HD2      LEU  34  -2.209  -9.998  -2.796
  262   2HD2  LEU  34          1HD2      LEU  34  -2.722  -9.507  -4.410
  263   3HD2  LEU  34          3HD2      LEU  34  -1.207  -8.899  -3.743
  264    H    ILE  35           H        ILE  35  -3.652  -5.530  -2.920
  265    HA   ILE  35           HA       ILE  35  -5.744  -5.095  -4.988
  266    HB   ILE  35           HB       ILE  35  -4.494  -2.950  -3.252
  267   1HG1  ILE  35          2HG1      ILE  35  -7.323  -3.891  -3.794
  268   2HG1  ILE  35          1HG1      ILE  35  -6.467  -3.887  -2.251
  269   1HG2  ILE  35          2HG2      ILE  35  -6.146  -2.663  -5.781
  270   2HG2  ILE  35          1HG2      ILE  35  -5.656  -1.338  -4.726
  271   3HG2  ILE  35          3HG2      ILE  35  -4.439  -2.254  -5.615
  272   1HD1  ILE  35          2HD1      ILE  35  -7.227  -1.416  -3.839
  273   2HD1  ILE  35          1HD1      ILE  35  -8.059  -1.998  -2.397
  274   3HD1  ILE  35          3HD1      ILE  35  -6.394  -1.426  -2.284
  275    H    VAL  36           H        VAL  36  -2.425  -4.414  -3.893
  276    HA   VAL  36           HA       VAL  36  -1.426  -4.982  -6.589
  277    HB   VAL  36           HB       VAL  36  -2.069  -2.598  -6.774
  278   1HG1  VAL  36          1HG1      VAL  36  -0.129  -2.250  -4.467
  279   2HG1  VAL  36          3HG1      VAL  36  -0.872  -0.935  -5.377
  280   3HG1  VAL  36          2HG1      VAL  36  -1.874  -2.005  -4.396
  281   1HG2  VAL  36          3HG2      VAL  36   0.008  -3.556  -7.885
  282   2HG2  VAL  36          2HG2      VAL  36   0.034  -1.810  -7.640
  283   3HG2  VAL  36          1HG2      VAL  36   0.942  -2.866  -6.558
  284    H    ASP  37           H        ASP  37   0.621  -5.829  -6.434
  285    HA   ASP  37           HA       ASP  37   1.851  -5.863  -3.734
  286   1HB   ASP  37          2HB       ASP  37   2.083  -7.548  -6.202
  287   2HB   ASP  37          1HB       ASP  37   3.436  -7.516  -5.070
  288    H    ILE  38           H        ILE  38   4.178  -5.432  -3.526
  289    HA   ILE  38           HA       ILE  38   5.193  -3.589  -5.655
  290    HB   ILE  38           HB       ILE  38   5.518  -3.364  -2.647
  291   1HG1  ILE  38          2HG1      ILE  38   4.144  -1.555  -4.662
  292   2HG1  ILE  38          1HG1      ILE  38   3.310  -2.651  -3.560
  293   1HG2  ILE  38          3HG2      ILE  38   6.867  -2.041  -4.969
  294   2HG2  ILE  38          2HG2      ILE  38   6.512  -1.065  -3.543
  295   3HG2  ILE  38          1HG2      ILE  38   7.531  -2.497  -3.400
  296   1HD1  ILE  38          2HD1      ILE  38   5.220  -1.013  -2.120
  297   2HD1  ILE  38          1HD1      ILE  38   4.092  -0.004  -3.025
  298   3HD1  ILE  38          3HD1      ILE  38   3.483  -1.181  -1.862
  299    H    GLU  39           H        GLU  39   7.475  -3.670  -6.028
  300    HA   GLU  39           HA       GLU  39   8.817  -6.060  -4.825
  301   1HB   GLU  39          2HB       GLU  39   8.251  -5.518  -7.542
  302   2HB   GLU  39          1HB       GLU  39   9.985  -5.261  -7.343
  303   1HG   GLU  39          2HG       GLU  39   9.973  -7.504  -6.056
  304   2HG   GLU  39          1HG       GLU  39   8.385  -7.755  -6.781
  305    H    THR  40           H        THR  40  10.890  -5.743  -4.032
  306    HA   THR  40           HA       THR  40  12.051  -3.009  -4.392
  307    HB   THR  40           HB       THR  40  12.782  -4.364  -1.896
  308    HG1  THR  40           HG1      THR  40  10.559  -3.604  -1.118
  309   1HG2  THR  40          2HG2      THR  40  12.568  -1.758  -2.959
  310   2HG2  THR  40          1HG2      THR  40  11.407  -1.841  -1.634
  311   3HG2  THR  40          3HG2      THR  40  13.107  -2.210  -1.341
  312    H    ASP  41           H        ASP  41  14.496  -3.211  -3.447
  313    HA   ASP  41           HA       ASP  41  16.067  -4.521  -5.275
  314   1HB   ASP  41          2HB       ASP  41  16.830  -3.003  -3.371
  315   2HB   ASP  41          1HB       ASP  41  16.819  -4.439  -2.346
  316    H    LYS  42           H        LYS  42  14.993  -5.930  -2.167
  317    HA   LYS  42           HA       LYS  42  14.983  -8.597  -3.419
  318   1HB   LYS  42          2HB       LYS  42  16.837  -7.840  -1.149
  319   2HB   LYS  42          1HB       LYS  42  16.384  -9.511  -1.490
  320   1HG   LYS  42          2HG       LYS  42  17.123  -8.940  -3.936
  321   2HG   LYS  42          1HG       LYS  42  18.000  -7.613  -3.172
  322   1HD   LYS  42          2HD       LYS  42  19.126  -9.229  -1.674
  323   2HD   LYS  42          1HD       LYS  42  18.270 -10.551  -2.468
  324   1HE   LYS  42          2HE       LYS  42  19.547 -10.419  -4.373
  325   2HE   LYS  42          1HE       LYS  42  19.765  -8.675  -4.231
  326   1HZ   LYS  42          1HZ       LYS  42  20.976 -10.335  -2.163
  327   2HZ   LYS  42          3HZ       LYS  42  21.690 -10.393  -3.700
  328   3HZ   LYS  42          2HZ       LYS  42  21.548  -8.909  -2.886
  329    H    VAL  43           H        VAL  43  13.059  -6.694  -2.148
  330    HA   VAL  43           HA       VAL  43  11.971  -8.609  -0.137
  331    HB   VAL  43           HB       VAL  43  11.842  -5.601   0.191
  332   1HG1  VAL  43          2HG1      VAL  43  10.638  -7.895   1.496
  333   2HG1  VAL  43          1HG1      VAL  43  11.614  -6.969   2.637
  334   3HG1  VAL  43          3HG1      VAL  43  10.314  -6.179   1.744
  335   1HG2  VAL  43          1HG2      VAL  43  13.994  -7.507   0.794
  336   2HG2  VAL  43          3HG2      VAL  43  14.034  -5.745   0.761
  337   3HG2  VAL  43          2HG2      VAL  43  13.467  -6.587   2.203
  338    H    VAL  44           H        VAL  44   9.851  -9.079  -0.533
  339    HA   VAL  44           HA       VAL  44   8.450  -7.419  -2.579
  340    HB   VAL  44           HB       VAL  44   8.046 -10.279  -1.665
  341   1HG1  VAL  44          2HG1      VAL  44   6.252  -8.389  -3.077
  342   2HG1  VAL  44          1HG1      VAL  44   6.419  -9.978  -3.826
  343   3HG1  VAL  44          3HG1      VAL  44   5.858  -9.843  -2.159
  344   1HG2  VAL  44          1HG2      VAL  44   9.487  -8.957  -3.822
  345   2HG2  VAL  44          3HG2      VAL  44   9.529 -10.649  -3.329
  346   3HG2  VAL  44          2HG2      VAL  44   8.290 -10.089  -4.451
  347    H    MET  45           H        MET  45   6.920  -6.059  -1.797
  348    HA   MET  45           HA       MET  45   5.729  -6.665   0.870
  349   1HB   MET  45          2HB       MET  45   6.042  -4.103  -0.707
  350   2HB   MET  45          1HB       MET  45   4.990  -4.217   0.705
  351   1HG   MET  45          2HG       MET  45   7.070  -5.212   1.902
  352   2HG   MET  45          1HG       MET  45   7.985  -4.517   0.564
  353   1HE   MET  45          2HE       MET  45   7.484  -4.301   3.752
  354   2HE   MET  45          1HE       MET  45   8.838  -3.226   3.414
  355   3HE   MET  45          3HE       MET  45   7.421  -2.624   4.286
  356    H    GLU  46           H        GLU  46   3.366  -5.532   0.915
  357    HA   GLU  46           HA       GLU  46   1.911  -6.251  -1.581
  358   1HB   GLU  46          2HB       GLU  46   0.882  -7.108   1.124
  359   2HB   GLU  46          1HB       GLU  46   0.377  -7.670  -0.470
  360   1HG   GLU  46          2HG       GLU  46   2.447  -8.849  -0.800
  361   2HG   GLU  46          1HG       GLU  46   3.159  -8.116   0.638
  362    H    VAL  47           H        VAL  47  -0.028  -5.065  -1.865
  363    HA   VAL  47           HA       VAL  47  -0.443  -2.873   0.131
  364    HB   VAL  47           HB       VAL  47  -1.078  -2.748  -2.828
  365   1HG1  VAL  47          2HG1      VAL  47  -2.276  -1.199  -1.256
  366   2HG1  VAL  47          1HG1      VAL  47  -0.708  -0.568  -0.753
  367   3HG1  VAL  47          3HG1      VAL  47  -1.249  -0.359  -2.418
  368   1HG2  VAL  47          2HG2      VAL  47   1.474  -2.538  -1.423
  369   2HG2  VAL  47          1HG2      VAL  47   1.156  -2.600  -3.156
  370   3HG2  VAL  47          3HG2      VAL  47   1.080  -1.060  -2.300
  371    H    LEU  48           H        LEU  48  -2.170  -3.682   1.303
  372    HA   LEU  48           HA       LEU  48  -4.459  -4.862  -0.173
  373   1HB   LEU  48          2HB       LEU  48  -3.282  -5.359   2.349
  374   2HB   LEU  48          1HB       LEU  48  -4.868  -4.660   2.679
  375    HG   LEU  48           HG       LEU  48  -5.399  -6.409   0.607
  376   1HD1  LEU  48          1HD1      LEU  48  -3.015  -7.304   2.114
  377   2HD1  LEU  48          3HD1      LEU  48  -4.286  -8.513   1.937
  378   3HD1  LEU  48          2HD1      LEU  48  -3.571  -7.770   0.506
  379   1HD2  LEU  48          2HD2      LEU  48  -5.550  -6.770   3.613
  380   2HD2  LEU  48          1HD2      LEU  48  -6.815  -6.161   2.546
  381   3HD2  LEU  48          3HD2      LEU  48  -6.334  -7.856   2.466
  382    H    ALA  49           H        ALA  49  -6.682  -4.109   0.542
  383    HA   ALA  49           HA       ALA  49  -6.752  -1.171   0.453
  384   1HB   ALA  49          3HB       ALA  49  -8.317  -2.914  -0.772
  385   2HB   ALA  49          2HB       ALA  49  -9.208  -2.871   0.749
  386   3HB   ALA  49          1HB       ALA  49  -8.982  -1.391  -0.183
  387    H    GLU  50           H        GLU  50  -7.467   0.155   2.128
  388    HA   GLU  50           HA       GLU  50  -7.626  -1.144   4.794
  389   1HB   GLU  50          2HB       GLU  50  -6.547   1.324   3.800
  390   2HB   GLU  50          1HB       GLU  50  -7.784   1.690   5.003
  391   1HG   GLU  50          2HG       GLU  50  -6.128  -0.542   5.852
  392   2HG   GLU  50          1HG       GLU  50  -5.149   0.887   5.519
  393    H    ALA  51           H        ALA  51  -9.816  -0.773   2.567
  394    HA   ALA  51           HA       ALA  51 -12.090  -0.823   4.165
  395   1HB   ALA  51          1HB       ALA  51 -11.052   1.929   3.743
  396   2HB   ALA  51          3HB       ALA  51 -12.787   1.710   3.516
  397   3HB   ALA  51          2HB       ALA  51 -12.039   1.288   5.056
  398    H    ASP  52           H        ASP  52 -13.958  -1.038   2.880
  399    HA   ASP  52           HA       ASP  52 -13.599  -1.648   0.130
  400   1HB   ASP  52          2HB       ASP  52 -15.509  -2.640   0.933
  401   2HB   ASP  52          1HB       ASP  52 -15.946  -1.257   1.933
  402    H    GLY  53           H        GLY  53 -14.914  -0.500  -1.642
  403   1HA   GLY  53          2HA       GLY  53 -15.834   2.025  -1.841
  404   2HA   GLY  53          1HA       GLY  53 -14.110   2.345  -1.618
  405    H    VAL  54           H        VAL  54 -13.971   3.225  -3.772
  406    HA   VAL  54           HA       VAL  54 -13.849   1.098  -5.859
  407    HB   VAL  54           HB       VAL  54 -15.153   3.822  -6.096
  408   1HG1  VAL  54          2HG1      VAL  54 -13.683   3.404  -8.043
  409   2HG1  VAL  54          1HG1      VAL  54 -14.461   1.840  -8.287
  410   3HG1  VAL  54          3HG1      VAL  54 -15.385   3.326  -8.498
  411   1HG2  VAL  54          3HG2      VAL  54 -16.044   0.963  -6.147
  412   2HG2  VAL  54          2HG2      VAL  54 -16.831   2.368  -5.428
  413   3HG2  VAL  54          1HG2      VAL  54 -16.896   2.118  -7.172
  414    H    ILE  55           H        ILE  55 -11.885   1.114  -6.846
  415    HA   ILE  55           HA       ILE  55  -9.815   2.927  -6.133
  416    HB   ILE  55           HB       ILE  55 -10.011   1.283  -8.674
  417   1HG1  ILE  55          2HG1      ILE  55 -10.408   0.059  -6.455
  418   2HG1  ILE  55          1HG1      ILE  55  -9.082  -0.544  -7.448
  419   1HG2  ILE  55          2HG2      ILE  55  -7.686   2.442  -7.111
  420   2HG2  ILE  55          1HG2      ILE  55  -7.507   1.272  -8.419
  421   3HG2  ILE  55          3HG2      ILE  55  -8.180   2.868  -8.750
  422   1HD1  ILE  55          2HD1      ILE  55  -8.173   1.588  -5.703
  423   2HD1  ILE  55          1HD1      ILE  55  -8.926   0.293  -4.772
  424   3HD1  ILE  55          3HD1      ILE  55  -7.573  -0.064  -5.846
  425    H    ALA  56           H        ALA  56  -8.694   4.448  -7.659
  426    HA   ALA  56           HA       ALA  56 -10.729   5.987  -9.203
  427   1HB   ALA  56          2HB       ALA  56  -8.080   6.775  -7.966
  428   2HB   ALA  56          1HB       ALA  56  -8.983   7.831  -9.052
  429   3HB   ALA  56          3HB       ALA  56  -9.689   7.338  -7.513
  430    H    GLU  57           H        GLU  57  -7.219   5.268  -9.421
  431    HA   GLU  57           HA       GLU  57  -7.350   4.145 -12.035
  432   1HB   GLU  57          2HB       GLU  57  -7.783   6.894 -12.098
  433   2HB   GLU  57          1HB       GLU  57  -6.069   6.735 -12.481
  434   1HG   GLU  57          2HG       GLU  57  -6.659   5.025 -14.207
  435   2HG   GLU  57          1HG       GLU  57  -8.365   5.332 -13.879
  436    H    ILE  58           H        ILE  58  -5.264   3.481 -12.731
  437    HA   ILE  58           HA       ILE  58  -3.125   3.929 -10.700
  438    HB   ILE  58           HB       ILE  58  -3.375   1.759 -12.806
  439   1HG1  ILE  58          2HG1      ILE  58  -5.082   1.402 -11.160
  440   2HG1  ILE  58          1HG1      ILE  58  -3.748   0.330 -10.720
  441   1HG2  ILE  58          2HG2      ILE  58  -1.456   2.118 -10.484
  442   2HG2  ILE  58          1HG2      ILE  58  -1.533   0.701 -11.530
  443   3HG2  ILE  58          3HG2      ILE  58  -1.046   2.261 -12.193
  444   1HD1  ILE  58          3HD1      ILE  58  -2.928   2.113  -9.146
  445   2HD1  ILE  58          2HD1      ILE  58  -4.396   3.026  -9.495
  446   3HD1  ILE  58          1HD1      ILE  58  -4.503   1.451  -8.709
  447    H    VAL  59           H        VAL  59  -1.295   5.016 -11.297
  448    HA   VAL  59           HA       VAL  59  -1.128   5.972 -14.097
  449    HB   VAL  59           HB       VAL  59   0.573   6.722 -11.700
  450   1HG1  VAL  59          1HG1      VAL  59   1.547   7.176 -13.955
  451   2HG1  VAL  59          3HG1      VAL  59   0.114   8.126 -14.350
  452   3HG1  VAL  59          2HG1      VAL  59   1.193   8.653 -13.059
  453   1HG2  VAL  59          1HG2      VAL  59  -1.834   7.243 -11.364
  454   2HG2  VAL  59          3HG2      VAL  59  -0.869   8.707 -11.546
  455   3HG2  VAL  59          2HG2      VAL  59  -1.843   8.121 -12.894
  456    H    LYS  60           H        LYS  60   0.687   4.037 -11.753
  457    HA   LYS  60           HA       LYS  60   2.820   3.557 -13.751
  458   1HB   LYS  60          2HB       LYS  60   2.709   3.603 -10.913
  459   2HB   LYS  60          1HB       LYS  60   3.091   1.946 -11.382
  460   1HG   LYS  60          2HG       LYS  60   5.188   3.094 -11.217
  461   2HG   LYS  60          1HG       LYS  60   4.852   2.921 -12.940
  462   1HD   LYS  60          2HD       LYS  60   3.679   5.355 -11.837
  463   2HD   LYS  60          1HD       LYS  60   5.429   5.306 -11.623
  464   1HE   LYS  60          2HE       LYS  60   5.413   4.507 -14.136
  465   2HE   LYS  60          1HE       LYS  60   3.831   5.286 -14.162
  466   1HZ   LYS  60          1HZ       LYS  60   5.692   6.944 -12.843
  467   2HZ   LYS  60          3HZ       LYS  60   6.318   6.500 -14.355
  468   3HZ   LYS  60          2HZ       LYS  60   4.800   7.257 -14.254
  469    H    ASN  61           H        ASN  61   3.227   1.481 -14.625
  470    HA   ASN  61           HA       ASN  61   0.899  -0.374 -14.464
  471   1HB   ASN  61          2HB       ASN  61   3.040   0.111 -16.530
  472   2HB   ASN  61          1HB       ASN  61   2.116  -1.392 -16.526
  473   1HD2  ASN  61          2HD2      ASN  61   0.273   2.108 -17.595
  474   2HD2  ASN  61          1HD2      ASN  61   1.814   2.145 -16.864
  475    H    GLU  62           H        GLU  62   1.704  -2.781 -14.874
  476    HA   GLU  62           HA       GLU  62   3.361  -3.465 -12.590
  477   1HB   GLU  62          2HB       GLU  62   2.516  -5.319 -14.829
  478   2HB   GLU  62          1HB       GLU  62   2.899  -5.745 -13.161
  479   1HG   GLU  62          2HG       GLU  62   0.916  -4.736 -12.330
  480   2HG   GLU  62          1HG       GLU  62   0.634  -3.865 -13.841
  481    H    GLY  63           H        GLY  63   5.442  -4.469 -12.651
  482   1HA   GLY  63          2HA       GLY  63   7.589  -4.904 -13.504
  483   2HA   GLY  63          1HA       GLY  63   6.870  -4.931 -15.119
  484    H    ASP  64           H        ASP  64   6.167  -2.098 -13.341
  485    HA   ASP  64           HA       ASP  64   8.070  -0.593 -15.061
  486   1HB   ASP  64          2HB       ASP  64   6.043   0.434 -15.393
  487   2HB   ASP  64          1HB       ASP  64   5.439   0.018 -13.787
  488    H    THR  65           H        THR  65   8.951   1.454 -13.958
  489    HA   THR  65           HA       THR  65  10.083   0.627 -11.328
  490    HB   THR  65           HB       THR  65  10.979   2.680 -13.370
  491    HG1  THR  65           HG1      THR  65  12.877   1.077 -12.950
  492   1HG2  THR  65          3HG2      THR  65  11.543   2.446 -10.520
  493   2HG2  THR  65          2HG2      THR  65  13.007   2.317 -11.495
  494   3HG2  THR  65          1HG2      THR  65  11.971   3.737 -11.643
  495    H    VAL  66           H        VAL  66   9.837   1.930  -9.504
  496    HA   VAL  66           HA       VAL  66   8.110   4.351  -9.849
  497    HB   VAL  66           HB       VAL  66   7.025   3.818  -7.736
  498   1HG1  VAL  66          1HG1      VAL  66   6.545   2.541 -10.043
  499   2HG1  VAL  66          3HG1      VAL  66   7.009   1.147  -9.067
  500   3HG1  VAL  66          2HG1      VAL  66   5.655   2.161  -8.568
  501   1HG2  VAL  66          3HG2      VAL  66   9.120   1.650  -7.664
  502   2HG2  VAL  66          2HG2      VAL  66   8.705   2.822  -6.414
  503   3HG2  VAL  66          1HG2      VAL  66   7.617   1.478  -6.759
  504    H    LEU  67           H        LEU  67   8.441   5.999  -8.141
  505    HA   LEU  67           HA       LEU  67  11.233   5.896  -7.070
  506   1HB   LEU  67          2HB       LEU  67   9.770   7.933  -8.566
  507   2HB   LEU  67          1HB       LEU  67  10.433   8.567  -7.059
  508    HG   LEU  67           HG       LEU  67  12.430   6.902  -8.203
  509   1HD1  LEU  67          1HD1      LEU  67  11.165   7.194 -10.337
  510   2HD1  LEU  67          3HD1      LEU  67  11.335   8.941 -10.165
  511   3HD1  LEU  67          2HD1      LEU  67  12.765   7.934 -10.391
  512   1HD2  LEU  67          2HD2      LEU  67  12.036   9.614  -7.247
  513   2HD2  LEU  67          1HD2      LEU  67  13.505   8.638  -7.240
  514   3HD2  LEU  67          3HD2      LEU  67  13.093   9.600  -8.659
  515    H    SER  68           H        SER  68  11.409   7.519  -5.109
  516    HA   SER  68           HA       SER  68   9.648   6.537  -3.049
  517   1HB   SER  68          2HB       SER  68  11.983   7.254  -2.607
  518   2HB   SER  68          1HB       SER  68  11.533   8.914  -2.990
  519    HG   SER  68           HG       SER  68  10.685   9.084  -1.077
  520    H    GLY  69           H        GLY  69   7.566   7.190  -2.828
  521   1HA   GLY  69          2HA       GLY  69   5.861   8.794  -2.354
  522   2HA   GLY  69          1HA       GLY  69   6.955  10.075  -2.881
  523    H    GLU  70           H        GLU  70   6.558   7.264  -4.890
  524    HA   GLU  70           HA       GLU  70   5.488   8.954  -7.037
  525   1HB   GLU  70          2HB       GLU  70   7.171   7.266  -7.586
  526   2HB   GLU  70          1HB       GLU  70   6.137   5.992  -6.939
  527   1HG   GLU  70          2HG       GLU  70   5.651   5.857  -9.215
  528   2HG   GLU  70          1HG       GLU  70   4.382   6.947  -8.655
  529    H    LEU  71           H        LEU  71   3.333   9.296  -7.232
  530    HA   LEU  71           HA       LEU  71   1.376   7.805  -5.734
  531   1HB   LEU  71          2HB       LEU  71   1.082  10.175  -6.500
  532   2HB   LEU  71          1HB       LEU  71   0.919   9.578  -8.152
  533    HG   LEU  71           HG       LEU  71  -0.817   8.049  -6.462
  534   1HD1  LEU  71          3HD1      LEU  71  -1.119  11.059  -6.235
  535   2HD1  LEU  71          2HD1      LEU  71  -2.324   9.880  -5.718
  536   3HD1  LEU  71          1HD1      LEU  71  -0.756   9.949  -4.913
  537   1HD2  LEU  71          2HD2      LEU  71  -0.780   9.282  -8.994
  538   2HD2  LEU  71          1HD2      LEU  71  -2.060   8.263  -8.334
  539   3HD2  LEU  71          3HD2      LEU  71  -2.138  10.014  -8.139
  540    H    LEU  72           H        LEU  72   0.866   5.723  -6.210
  541    HA   LEU  72           HA       LEU  72   1.115   4.763  -8.999
  542   1HB   LEU  72          2HB       LEU  72   0.248   3.138  -6.602
  543   2HB   LEU  72          1HB       LEU  72   0.981   2.564  -8.100
  544    HG   LEU  72           HG       LEU  72   2.466   4.508  -6.350
  545   1HD1  LEU  72          3HD1      LEU  72   1.862   1.652  -5.806
  546   2HD1  LEU  72          2HD1      LEU  72   3.549   2.132  -5.624
  547   3HD1  LEU  72          1HD1      LEU  72   2.295   2.944  -4.687
  548   1HD2  LEU  72          2HD2      LEU  72   2.984   2.740  -8.658
  549   2HD2  LEU  72          1HD2      LEU  72   3.799   4.227  -8.176
  550   3HD2  LEU  72          3HD2      LEU  72   4.232   2.697  -7.413
  551    H    GLY  73           H        GLY  73  -1.307   5.786  -6.752
  552   1HA   GLY  73          2HA       GLY  73  -3.388   5.910  -8.642
  553   2HA   GLY  73          1HA       GLY  73  -3.545   4.344  -7.838
  554    H    LYS  74           H        LYS  74  -5.638   5.920  -7.406
  555    HA   LYS  74           HA       LYS  74  -5.235   6.847  -4.602
  556   1HB   LYS  74          2HB       LYS  74  -6.599   8.346  -6.848
  557   2HB   LYS  74          1HB       LYS  74  -6.898   8.713  -5.149
  558   1HG   LYS  74          2HG       LYS  74  -4.320   8.867  -4.939
  559   2HG   LYS  74          1HG       LYS  74  -4.325   8.977  -6.699
  560   1HD   LYS  74          2HD       LYS  74  -5.996  10.778  -4.930
  561   2HD   LYS  74          1HD       LYS  74  -4.379  11.208  -5.490
  562   1HE   LYS  74          2HE       LYS  74  -5.189  10.807  -7.851
  563   2HE   LYS  74          1HE       LYS  74  -6.818  10.645  -7.195
  564   1HZ   LYS  74          1HZ       LYS  74  -5.703  12.952  -6.110
  565   2HZ   LYS  74          3HZ       LYS  74  -5.389  12.995  -7.776
  566   3HZ   LYS  74          2HZ       LYS  74  -6.986  12.836  -7.218
  567    H    LEU  75           H        LEU  75  -6.961   6.344  -3.239
  568    HA   LEU  75           HA       LEU  75  -9.003   4.535  -4.398
  569   1HB   LEU  75          2HB       LEU  75  -7.645   3.978  -2.299
  570   2HB   LEU  75          1HB       LEU  75  -8.608   5.204  -1.475
  571    HG   LEU  75           HG       LEU  75 -10.526   3.720  -2.802
  572   1HD1  LEU  75          2HD1      LEU  75  -8.153   2.031  -2.157
  573   2HD1  LEU  75          1HD1      LEU  75  -9.743   1.369  -1.777
  574   3HD1  LEU  75          3HD1      LEU  75  -9.355   1.838  -3.432
  575   1HD2  LEU  75          3HD2      LEU  75 -10.153   4.575  -0.309
  576   2HD2  LEU  75          2HD2      LEU  75 -11.293   3.275  -0.658
  577   3HD2  LEU  75          1HD2      LEU  75  -9.682   2.895  -0.049
  578    H    THR  76           H        THR  76 -11.239   4.948  -4.207
  579    HA   THR  76           HA       THR  76 -11.910   7.803  -3.711
  580    HB   THR  76           HB       THR  76 -13.742   5.697  -4.873
  581    HG1  THR  76           HG1      THR  76 -12.328   7.434  -6.517
  582   1HG2  THR  76          3HG2      THR  76 -13.675   8.671  -4.643
  583   2HG2  THR  76          2HG2      THR  76 -14.380   7.979  -6.104
  584   3HG2  THR  76          1HG2      THR  76 -15.044   7.566  -4.523
  585    H    GLU  77           H        GLU  77 -14.214   8.071  -2.713
  586    HA   GLU  77           HA       GLU  77 -14.177   7.028  -0.062
  587   1HB   GLU  77          2HB       GLU  77 -16.519   8.163  -1.625
  588   2HB   GLU  77          1HB       GLU  77 -16.454   7.967   0.127
  589   1HG   GLU  77          2HG       GLU  77 -14.117   9.339  -0.410
  590   2HG   GLU  77          1HG       GLU  77 -15.251  10.043  -1.563
  591    H    GLY  78           H        GLY  78 -16.667   6.053   0.545
  592   1HA   GLY  78          2HA       GLY  78 -17.438   3.893  -1.257
  593   2HA   GLY  78          1HA       GLY  78 -16.548   3.323   0.156
  594    H    GLY  79           HN       GLY  79 -19.598   4.384  -1.000
  595   1HA   GLY  79          2HA       GLY  79 -21.245   3.422   0.917
  596   2HA   GLY  79          1HA       GLY  79 -20.684   4.906   1.690
   
  No H/Q in entry =         596