*HEADER   ACYLTRANSFERASE                         25-SEP-96   1IYU    
*TITLE    LIPOYL DOMAIN OF PYRUVATE DEHYDROGENASE COMPLEX, NMR,       
*TITLE   2 MINIMIZED AVERAGE STRUCTURE                                
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DIHYDROLIPOAMIDE ACETYLTRANSFERASE COMPONENT OF  
*COMPND  3 PYRUVATE DEHYDROGENASE COMPLEX;                            
*COMPND  4 CHAIN: NULL;                                               
*COMPND  5 FRAGMENT: LIPOYL DOMAIN, RESIDUES 1 - 79;                  
*COMPND  6 SYNONYM: E2P;                                              
*COMPND  7 EC: 2.3.1.12                                               
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII                
*KEYWDS   GLYCOLYSIS, TRANSFERASE, ACYLTRANSFERASE, LIPOYL            
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   A.BERG,J.VERVOORT,A.DE KOK                                  
*REVDAT  1   12-MAR-97 1IYU    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 N-terminal lipoyl domain of the dihydrolipoamide acetyltransferase
component of the pyruvate dehydrogenase complex from Azotobacter
vinelandii.

The method used to determine the solution structures of the lipoyl domain
is the ab initio dynamical simulated annealing calculation
strategy of Nilges et al. (1991)In: Computational aspects of the study of
biological macromolecules by nuclear magnetic resonance spectroscopy
(Hoch, J.C., et al. eds.) pp 451-455, Plenum Press, New York.
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 0.0 A.
 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


!E2
assign (resid 2 and name HN )(resid 1 and name HA ) 2.7 2.7 0
assign (resid 2 and name HN )(resid 1 and name HB1 ) 5 5 0
assign (resid 2 and name HN )(resid 1 and name HB2 ) 5 5 0
assign (resid 2 and name HN )(resid 1 and name HB* ) 4.1 4.1 0!!
assign (resid 2 and name HN )(resid 2 and name HB1 ) 5 5 0
assign (resid 2 and name HN )(resid 2 and name HB2 ) 5 5 0
assign (resid 2 and name HN )(resid 2 and name HB* ) 4.1 4.1 0!!
assign (resid 2 and name HN )(resid 2 and name HG* ) 3.3 3.3 1
assign (resid 2 and name HN )(resid 73 and name HA ) 5 5 0
!I3              
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 HB ) 2.7 2.7 0
!I4              
assign (resid 4 and name HN )(resid 3 and name HA ) 2.7 2.7 0
assign (resid 4 and name HN )(resid 4 and name HB ) 2.7 2.7 0
assign (resid 4 and name HN )(resid 70 and name HN ) 3.3 3.3 0
assign (resid 4 and name HN )(resid 71 and name HA ) 3.3 3.3 0
!R5              
assign (resid 5 and name HA )(resid 5 and name HG* ) 3.3 3.3 0.6
assign (resid 5 and name HA )(resid 6 and name HB ) 5 5 0
assign (resid 5 and name HA )(resid 6 and name HG2* ) 5 5 1.5
assign (resid 5 and name HA )(resid 68 and name HA ) 2.7 2.7 0
assign (resid 5 and name HA )(resid 69 and name HD1* ) 5 5 1.5
assign (resid 5 and name HN )(resid 4 and name HA ) 2.7 2.7 0
assign (resid 5 and name HN )(resid 5 and name HB* ) 2.7 2.7 0.6
assign (resid 5 and name HN )(resid 5 and name HG* ) 5 5 1
!V6              
assign (resid 6 and name HA )(resid 6 and name HG1* ) 2.7 2.7 1.1
assign (resid 6 and name HA )(resid 69 and name HD1* ) 3.3 3.3 1.5
assign (resid 6 and name HN )(resid 5 and name HA ) 2.7 2.7 0
assign (resid 6 and name HN )(resid 5 and name HB* ) 5 5 1
assign (resid 6 and name HN )(resid 5 and name HG* ) 3.3 3.3 1
assign (resid 6 and name HN )(resid 6 and name HB ) 2.7 2.7 0
assign (resid 6 and name HN )(resid 6 and name HG1* ) 5 5 1.5
assign (resid 6 and name HN )(resid 6 and name HG2* ) 2.7 2.7 1.5
assign (resid 6 and name HN )(resid 67 and name HN ) 5 5 0
assign (resid 6 and name HN )(resid 69 and name HD1* ) 5 5 1.5
assign (resid 6 and name HN )(resid 7 and name HD* ) 5 5 1
!P7              
assign (resid 7 and name HA )(resid 7 and name HD1 ) 5 5 0
assign (resid 7 and name HA )(resid 7 and name HD2 ) 5 5 0
assign (resid 7 and name HA )(resid 7 and name HD* ) 4.1 4.1 0!!
assign (resid 7 and name HD* )(resid 6 and name HG1* ) 3.3 3.3 2.5
assign (resid 7 and name HD* )(resid 69 and name HD1* ) 5 5 2.5
!D8              
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 HB1 ) 5 5 0
assign (resid 8 and name HN )(resid 7 and name HB2 ) 5 5 0
assign (resid 8 and name HN )(resid 7 and name HB* ) 3.9 3.9 0!!
assign (resid 8 and name HN )(resid 7 and name HG* ) 5 5 1
assign (resid 8 and name HN )(resid 8 and name HB1 ) 2.7 2.7 0
assign (resid 8 and name HN )(resid 8 and name HB2 ) 2.7 2.7 0
assign (resid 8 and name HN )(resid 9 and name HG2* ) 5 5 1.5
!I9              
assign (resid 9 and name HN )(resid 8 and name HB* ) 5 5 1
assign (resid 9 and name HN )(resid 9 and name HB ) 3.3 3.3 0
assign (resid 9 and name HN )(resid 9 and name HD1* ) 5 5 1.5
assign (resid 9 and name HN )(resid 9 and name HG11 ) 5 5 0
assign (resid 9 and name HN )(resid 9 and name HG12 ) 5 5 0
assign (resid 9 and name HN )(resid 9 and name HG1* ) 3.9 3.9 0!!
assign (resid 9 and name HN )(resid 9 and name HG2* ) 5 5 1.5
!G10              
assign (resid 10 and name HN )(resid 11 and name HN ) 3.3 3.3 0
assign (resid 10 and name HN )(resid 9 and name HA ) 5 5 0
assign (resid 10 and name HN )(resid 9 and name HG1* ) 5 5 1
assign (resid 10 and name HN )(resid 9 and name HN ) 2.7 2.7 0
!G11              
assign (resid 11 and name HN )(resid 10 and name HA1 ) 5 5 0
assign (resid 11 and name HN )(resid 10 and name HA2 ) 5 5 0
assign (resid 11 and name HN )(resid 9 and name HD1* ) 5 5 1.5
assign (resid 11 and name HN )(resid 9 and name HG11 ) 5 5 0
assign (resid 11 and name HN )(resid 9 and name HG12 ) 5 5 0
assign (resid 11 and name HN )(resid 9 and name HG1* ) 4.1 4.1 0!!
!D12              
assign (resid 12 and name HA )(resid 9 and name HD1* ) 3.3 3.3 1.5
assign (resid 12 and name HN )(resid 11 and name HA1 ) 3.3 3.3 0
assign (resid 12 and name HN )(resid 11 and name HA2 ) 3.3 3.3 0
assign (resid 12 and name HN )(resid 11 and name HA* ) 2.9 2.9 0!!
assign (resid 12 and name HN )(resid 12 and name HB* ) 3.3 3.3 0.6
!G13              
assign (resid 13 and name HA* )(resid 35 and name HB1 ) 3.3 3.3 1
assign (resid 13 and name HA* )(resid 9 and name HD1* ) 3.3 3.3 2.5
assign (resid 13 and name HA* )(resid 9 and name HG2* ) 3.3 3.3 2.5
assign (resid 13 and name HN )(resid 12 and name HA ) 2.7 2.7 0
assign (resid 13 and name HN )(resid 12 and name HB* ) 5 5 1
assign (resid 13 and name HN )(resid 9 and name HD1* ) 5 5 1.5
!E14              
assign (resid 14 and name HA )(resid 14 and name HG* ) 2.7 2.7 0.6
assign (resid 14 and name HA )(resid 15 and name HG2* ) 5 5 1.5
assign (resid 14 and name HA )(resid 62 and name HA ) 2.7 2.7 0
assign (resid 14 and name HN )(resid 13 and name HA* ) 5 5 1
assign (resid 14 and name HN )(resid 14 and name HB* ) 2.7 2.7 0.6
assign (resid 14 and name HN )(resid 14 and name HG* ) 5 5 1
assign (resid 14 and name HN )(resid 35 and name HA ) 5 5 0
assign (resid 14 and name HN )(resid 37 and name HA ) 5 5 0
!V15              
assign (resid 15 and name HA )(resid 15 and name HG1* ) 2.7 2.7 1.1
assign (resid 15 and name HN )(resid 14 and name HA ) 2.7 2.7 0
assign (resid 15 and name HN )(resid 14 and name HB* ) 3.3 3.3 1
assign (resid 15 and name HN )(resid 14 and name HG* ) 5 5 1
assign (resid 15 and name HN )(resid 15 and name HB ) 2.7 2.7 0
assign (resid 15 and name HN )(resid 15 and name HG1* ) 5 5 1.5
assign (resid 15 and name HN )(resid 15 and name HG2* ) 2.7 2.7 1.5
assign (resid 15 and name HN )(resid 61 and name HN ) 5 5 0
assign (resid 15 and name HN )(resid 62 and name HA ) 5 5 0
!I16              
assign (resid 16 and name HN )(resid 15 and name HA ) 2.7 2.7 0
assign (resid 16 and name HN )(resid 15 and name HG1* ) 3.3 3.3 1.5
assign (resid 16 and name HN )(resid 17 and name HN ) 2.7 2.7 0
assign (resid 16 and name HN )(resid 35 and name HA ) 3.3 3.3 0
!E17              
assign (resid 17 and name HN )(resid 15 and name HA ) 5 5 0
assign (resid 17 and name HN )(resid 17 and name HB1 ) 5 5 0
assign (resid 17 and name HN )(resid 17 and name HB2 ) 5 5 0
assign (resid 17 and name HN )(resid 17 and name HB* ) 4.1 4.1 0!!
assign (resid 17 and name HN )(resid 34 and name HG* ) 5 5 3.4
!L18              
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 HG1 ) 5 5 0
assign (resid 18 and name HN )(resid 17 and name HG2 ) 5 5 0
assign (resid 18 and name HN )(resid 18 and name HB1 ) 3.3 3.3 0
assign (resid 18 and name HN )(resid 18 and name HB2 ) 3.3 3.3 0
assign (resid 18 and name HN )(resid 18 and name HD1* ) 5 5 1.5
assign (resid 18 and name HN )(resid 18 and name HD2* ) 5 5 1.5
assign (resid 18 and name HN )(resid 18 and name HD* ) 5.2 5.2 0!!
!L19              
assign (resid 19 and name HN )(resid 19 and name HB1 ) 5 5 0
assign (resid 19 and name HN )(resid 19 and name HB2 ) 5 5 0
assign (resid 19 and name HN )(resid 19 and name HB* ) 4.1 4.1 0!!
assign (resid 19 and name HN )(resid 19 and name HD* ) 5 5 3.4
assign (resid 19 and name HN )(resid 19 and name HG ) 2.7 2.7 0
assign (resid 19 and name HN )(resid 20 and name HN ) 3.3 3.3 0
assign (resid 19 and name HN )(resid 33 and name HA ) 3.3 3.3 0
assign (resid 19 and name HN )(resid 33 and name HG1* ) 5 5 1.5
!V20              
assign (resid 20 and name HN )(resid 18 and name HB* ) 5 5 1
assign (resid 20 and name HN )(resid 19 and name HA ) 3.3 3.3 0
assign (resid 20 and name HN )(resid 19 and name HB* ) 5 5 1
assign (resid 20 and name HN )(resid 19 and name HG ) 5 5 0
assign (resid 20 and name HN )(resid 20 and name HB ) 5 5 0
assign (resid 20 and name HN )(resid 20 and name HG1* ) 3.3 3.3 1.5
assign (resid 20 and name HN )(resid 20 and name HG2* ) 2.7 2.7 1.5
!K21              
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 HB ) 2.7 2.7 0
assign (resid 21 and name HN )(resid 21 and name HB* ) 3.3 3.3 0.6
assign (resid 21 and name HN )(resid 24 and name HB1 ) 5 5 0
assign (resid 21 and name HN )(resid 24 and name HB2 ) 3.3 3.3 0
!T22              
assign (resid 22 and name HA )(resid 22 and name HG2* ) 2.7 2.7 1.1
assign (resid 22 and name HA )(resid 52 and name HB ) 3.3 3.3 0
assign (resid 22 and name HN )(resid 21 and name HB* ) 5 5 1
assign (resid 22 and name HN )(resid 22 and name HB ) 3.3 3.3 0
assign (resid 22 and name HN )(resid 22 and name HG2* ) 3.3 3.3 1.5
!G23              
assign (resid 23 and name HA* )(resid 22 and name HG2* ) 3.3 3.3 2.5
assign (resid 23 and name HA* )(resid 51 and name HG1* ) 3.3 3.3 2.5
assign (resid 23 and name HN )(resid 22 and name HA ) 2.7 2.7 0
assign (resid 23 and name HN )(resid 22 and name HB ) 5 5 0
assign (resid 23 and name HN )(resid 22 and name HG2* ) 3.3 3.3 1.5
assign (resid 23 and name HN )(resid 24 and name HN ) 2.7 2.7 0
assign (resid 23 and name HN )(resid 52 and name HB ) 2.7 2.7 0
assign (resid 23 and name HN )(resid 52 and name HG2* ) 5 5 1.5
!D24              
assign (resid 24 and name HN )(resid 22 and name HA ) 5 5 0
assign (resid 24 and name HN )(resid 22 and name HG2* ) 5 5 1.5
assign (resid 24 and name HN )(resid 23 and name HA1 ) 5 5 0
assign (resid 24 and name HN )(resid 23 and name HA2 ) 5 5 0
assign (resid 24 and name HN )(resid 24 and name HB1 ) 5 5 0
assign (resid 24 and name HN )(resid 24 and name HB2 ) 2.7 2.7 0
assign (resid 24 and name HN )(resid 51 and name HG* ) 5 5 3.4
assign (resid 24 and name HN )(resid 52 and name HB ) 2.7 2.7 0
assign (resid 24 and name HN )(resid 52 and name HG1* ) 5 5 1.5
!L25              
assign (resid 25 and name HN )(resid 24 and name HB1 ) 3.3 3.3 0
assign (resid 25 and name HN )(resid 24 and name HB2 ) 5 5 0
assign (resid 25 and name HN )(resid 25 and name HB1 ) 3.3 3.3 0
assign (resid 25 and name HN )(resid 25 and name HB2 ) 3.3 3.3 0
assign (resid 25 and name HN )(resid 25 and name HB* ) 2.9 2.9 0!!
assign (resid 25 and name HN )(resid 25 and name HD* ) 3.3 3.3 3.4
!I26              
assign (resid 26 and name HA )(resid 26 and name HD1* ) 3.3 3.3 1.5
assign (resid 26 and name HN )(resid 25 and name HA ) 3.3 3.3 0
assign (resid 26 and name HN )(resid 26 and name HB ) 2.7 2.7 0
assign (resid 26 and name HN )(resid 50 and name HN ) 3.3 3.3 0
!E27              
assign (resid 27 and name HN )(resid 26 and name HA ) 2.7 2.7 0
assign (resid 27 and name HN )(resid 26 and name HB ) 2.7 2.7 0
assign (resid 27 and name HN )(resid 26 and name HD1* ) 5 5 1.5
assign (resid 27 and name HN )(resid 27 and name HB1 ) 5 5 0
assign (resid 27 and name HN )(resid 27 and name HB2 ) 5 5 0
assign (resid 27 and name HN )(resid 27 and name HB* ) 4.1 4.1 0!!
assign (resid 27 and name HN )(resid 27 and name HG1 ) 5 5 0
assign (resid 27 and name HN )(resid 27 and name HG2 ) 5 5 0
assign (resid 27 and name HN )(resid 30 and name HB1 ) 5 5 0
assign (resid 27 and name HN )(resid 30 and name HB2 ) 5 5 0
assign (resid 27 and name HN )(resid 30 and name HB* ) 4.1 4.1 0!!
!V28              
assign (resid 28 and name HA )(resid 28 and name HB ) 2.7 2.7 0
assign (resid 28 and name HA )(resid 28 and name HG* ) 2.7 2.7 1.6
assign (resid 28 and name HA )(resid 29 and name HB* ) 5 5 1
assign (resid 28 and name HN )(resid 27 and name HB* ) 3.3 3.3 1
assign (resid 28 and name HN )(resid 27 and name HG* ) 5 5 1
assign (resid 28 and name HN )(resid 28 and name HB ) 2.7 2.7 0
!E29              
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 ) 5 5 0
assign (resid 29 and name HN )(resid 29 and name HA ) 2.7 2.7 0
assign (resid 29 and name HN )(resid 29 and name HB* ) 5 5 0.6
assign (resid 29 and name HN )(resid 30 and name HN ) 3.3 3.3 0
assign (resid 29 and name HN )(resid 46 and name HB* ) 5 5 1
!Q30              
assign (resid 30 and name HA )(resid 30 and name HG* ) 2.7 2.7 0.6
assign (resid 30 and name HE2* )(resid 20 and name HG1* ) 3.3 3.3 2.5
assign (resid 30 and name HE2* )(resid 30 and name HG* ) 3.3 3.3 2
assign (resid 30 and name HE2* )(resid 26 and name HA ) 5 5 1
assign (resid 30 and name HE2* )(resid 26 and name HD1* ) 5 5 2.5
assign (resid 30 and name HE2* )(resid 30 and name HG* ) 5 5 2
assign (resid 30 and name HN )(resid 28 and name HA ) 5 5 0
assign (resid 30 and name HN )(resid 29 and name HA ) 5 5 0
assign (resid 30 and name HN )(resid 30 and name HB1 ) 3.3 3.3 0
assign (resid 30 and name HN )(resid 30 and name HB2 ) 3.3 3.3 0
!G31              
assign (resid 31 and name HA* )(resid 19 and name HD* ) 2.7 2.7 4.4
assign (resid 31 and name HN )(resid 30 and name HA ) 2.7 2.7 0
assign (resid 31 and name HN )(resid 30 and name HB1 ) 5 5 0
assign (resid 31 and name HN )(resid 30 and name HB2 ) 5 5 0
assign (resid 31 and name HN )(resid 30 and name HB* ) 4.1 4.1 0!!
assign (resid 31 and name HN )(resid 30 and name HG* ) 3.3 3.3 1
assign (resid 31 and name HN )(resid 30 and name HN ) 5 5 0
!L32              
assign (resid 32 and name HN )(resid 19 and name HD* ) 5 5 3.4
assign (resid 32 and name HN )(resid 31 and name HA1 ) 3.3 3.3 0
assign (resid 32 and name HN )(resid 31 and name HA2 ) 3.3 3.3 0
assign (resid 32 and name HN )(resid 31 and name HA* ) 2.9 2.9 0!!
assign (resid 32 and name HN )(resid 32 and name HB* ) 3.3 3.3 0.6
assign (resid 32 and name HN )(resid 32 and name HD* ) 5 5 3.4
assign (resid 32 and name HN )(resid 33 and name HN ) 2.7 2.7 0
assign (resid 32 and name HN )(resid 45 and name HA ) 3.3 3.3 0
!V33              
assign (resid 33 and name HN )(resid 19 and name HD* ) 5 5 3.4
assign (resid 33 and name HN )(resid 31 and name HA* ) 5 5 1
assign (resid 33 and name HN )(resid 32 and name HB* ) 2.7 2.7 1
assign (resid 33 and name HN )(resid 32 and name HG ) 5 5 0
assign (resid 33 and name HN )(resid 33 and name HB ) 5 5 0
assign (resid 33 and name HN )(resid 33 and name HG1* ) 5 5 1.5
assign (resid 33 and name HN )(resid 33 and name HG2* ) 3.3 3.3 1.5
assign (resid 33 and name HN )(resid 44 and name HB ) 3.3 3.3 0
!V34              
assign (resid 34 and name HA )(resid 43 and name HA ) 2.7 2.7 0
assign (resid 34 and name HN )(resid 15 and name HG1* ) 5 5 1.5
assign (resid 34 and name HN )(resid 17 and name HN ) 3.3 3.3 0
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 ) 3.3 3.3 0
assign (resid 34 and name HN )(resid 34 and name HB ) 2.7 2.7 0
assign (resid 34 and name HN )(resid 34 and name HG* ) 2.7 2.7 2.7
!L35              
assign (resid 35 and name HA )(resid 15 and name HA ) 2.7 2.7 0
assign (resid 35 and name HA )(resid 35 and name HB1 ) 2.7 2.7 0
assign (resid 35 and name HA )(resid 35 and name HD* ) 2.7 2.7 2.7
assign (resid 35 and name HN )(resid 33 and name HG2* ) 3.3 3.3 1.5
assign (resid 35 and name HN )(resid 34 and name HA ) 3.3 3.3 0
assign (resid 35 and name HN )(resid 34 and name HG* ) 5 5 3.4
assign (resid 35 and name HN )(resid 43 and name HA ) 5 5 0
!E36              
assign (resid 36 and name HA )(resid 36 and name HG* ) 2.7 2.7 0.6
assign (resid 36 and name HN )(resid 14 and name HN ) 3.3 3.3 0
assign (resid 36 and name HN )(resid 15 and name HA ) 5 5 0
assign (resid 36 and name HN )(resid 35 and name HA ) 2.7 2.7 0
assign (resid 36 and name HN )(resid 35 and name HB1 ) 3.3 3.3 0
assign (resid 36 and name HN )(resid 35 and name HB2 ) 5 5 0
assign (resid 36 and name HN )(resid 36 and name HB1 ) 3.3 3.3 0
assign (resid 36 and name HN )(resid 36 and name HB2 ) 3.3 3.3 0
assign (resid 36 and name HN )(resid 36 and name HG* ) 5 5 1
!S37              
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 HB1 ) 5 5 0
assign (resid 37 and name HN )(resid 36 and name HB2 ) 5 5 0
assign (resid 37 and name HN )(resid 36 and name HG* ) 3.3 3.3 1
assign (resid 37 and name HN )(resid 37 and name HB* ) 5 5 0.6
assign (resid 37 and name HN )(resid 40 and name HN ) 3.3 3.3 0
assign (resid 37 and name HN )(resid 41 and name HA ) 3.3 3.3 0
!A38              
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 HB* ) 2.7 2.7 1
assign (resid 38 and name HN )(resid 38 and name HB* ) 2.7 2.7 1.1
assign (resid 38 and name HN )(resid 39 and name HN ) 3.3 3.3 0
!K39              
assign (resid 39 and name HN )(resid 40 and name HN ) 3.3 3.3 0
!A40              
assign (resid 40 and name HN )(resid 39 and name HA ) 5 5 0
assign (resid 40 and name HN )(resid 40 and name HB* ) 3.3 3.3 1.1
!S41              
assign (resid 41 and name HA )(resid 34 and name HG* ) 5 5 3.4
assign (resid 41 and name HA )(resid 36 and name HA ) 2.7 2.7 0
assign (resid 41 and name HA )(resid 36 and name HG* ) 5 5 1
assign (resid 41 and name HB* )(resid 34 and name HG* ) 3.3 3.3 4.4
assign (resid 41 and name HN )(resid 40 and name HB* ) 3.3 3.3 1.5
assign (resid 41 and name HN )(resid 41 and name HB* ) 3.3 3.3 0.6
!M42              
assign (resid 42 and name HN )(resid 34 and name HG* ) 3.3 3.3 3.4
assign (resid 42 and name HN )(resid 36 and name HA ) 5 5 0
assign (resid 42 and name HN )(resid 40 and name HB* ) 5 5 1.5
assign (resid 42 and name HN )(resid 41 and name HA ) 2.7 2.7 0
assign (resid 42 and name HN )(resid 41 and name HB* ) 3.3 3.3 1
assign (resid 42 and name HN )(resid 42 and name HB* ) 3.3 3.3 0.6
assign (resid 42 and name HN )(resid 42 and name HG* ) 3.3 3.3 1
!E43              
assign (resid 43 and name HN )(resid 42 and name HA ) 2.7 2.7 0
assign (resid 43 and name HN )(resid 42 and name HB* ) 5 5 1
assign (resid 43 and name HN )(resid 43 and name HB* ) 2.7 2.7 0.6
!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 33 and name HN ) 2.7 2.7 0
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* ) 3.3 3.3 2.7
!P45              
assign (resid 45 and name HA )(resid 31 and name HA1 ) 3.3 3.3 0
assign (resid 45 and name HA )(resid 31 and name HA2 ) 3.3 3.3 0
assign (resid 45 and name HA )(resid 31 and name HA* ) 2.9 2.9 0!!
assign (resid 45 and name HA )(resid 45 and name HD* ) 5 5 1
!S46              
assign (resid 46 and name HA )(resid 26 and name HD1* ) 3.3 3.3 1.5
assign (resid 46 and name HB* )(resid 19 and name HD* ) 5 5 4.4
assign (resid 46 and name HB* )(resid 26 and name HD1* ) 3.3 3.3 2.5
assign (resid 46 and name HG )(resid 26 and name HD1* ) 3.3 3.3 1.5
assign (resid 46 and name HG )(resid 28 and name HA ) 5 5 0
assign (resid 46 and name HG )(resid 72 and name HD* ) 5 5 3.4
assign (resid 46 and name HN )(resid 30 and name HN ) 5 5 0
assign (resid 46 and name HN )(resid 45 and name HA ) 2.7 2.7 0
assign (resid 46 and name HN )(resid 45 and name HB* ) 5 5 1
assign (resid 46 and name HN )(resid 45 and name HG* ) 3.3 3.3 1
assign (resid 46 and name HN )(resid 46 and name HB1 ) 3.3 3.3 0
assign (resid 46 and name HN )(resid 46 and name HB2 ) 3.3 3.3 0
assign (resid 46 and name HN )(resid 46 and name HB* ) 2.9 2.9 0!!
assign (resid 46 and name HN )(resid 46 and name HG ) 5 5 0
!K48              
assign (resid 48 and name HN )(resid 28 and name HA ) 5 5 0
assign (resid 48 and name HN )(resid 46 and name HB1 ) 5 5 0
assign (resid 48 and name HN )(resid 46 and name HB2 ) 5 5 0
assign (resid 48 and name HN )(resid 46 and name HG ) 2.7 2.7 0
assign (resid 48 and name HN )(resid 47 and name HA ) 3.3 3.3 0
assign (resid 48 and name HN )(resid 48 and name HB* ) 3.3 3.3 0.6
assign (resid 48 and name HN )(resid 72 and name HD* ) 5 5 3.4
!A49              
assign (resid 49 and name HN )(resid 28 and name HA ) 5 5 0
assign (resid 49 and name HN )(resid 49 and name HB* ) 2.7 2.7 1.1
assign (resid 49 and name HN )(resid 72 and name HD* ) 5 5 3.4
!G50              
assign (resid 50 and name HN )(resid 26 and name HB ) 5 5 0
assign (resid 50 and name HN )(resid 26 and name HD1* ) 5 5 1.5
assign (resid 50 and name HN )(resid 49 and name HB* ) 5 5 1.5
assign (resid 50 and name HN )(resid 72 and name HB2 ) 5 5 0
assign (resid 50 and name HN )(resid 72 and name HD* ) 5 5 3.4
assign (resid 50 and name HA1 )(resid 72 and name HD* ) 5 5 3.4
assign (resid 50 and name HA2 )(resid 72 and name HD* ) 5 5 3.4
assign (resid 50 and name HA* )(resid 72 and name HD* ) 5.2 5.2 0
!V51              
assign (resid 51 and name HA )(resid 51 and name HG2* ) 3.3 3.3 1.1
assign (resid 51 and name HA )(resid 72 and name HD* ) 5 5 3.4
assign (resid 51 and name HN )(resid 72 and name HD* ) 3.3 3.3 3.4
!V52              
assign (resid 52 and name HN )(resid 22 and name HA ) 5 5 0
assign (resid 52 and name HN )(resid 24 and name HN ) 5 5 0
assign (resid 52 and name HN )(resid 51 and name HA ) 2.7 2.7 0
assign (resid 52 and name HN )(resid 52 and name HB ) 2.7 2.7 0
assign (resid 52 and name HN )(resid 52 and name HG1* ) 3.3 3.3 1.5
assign (resid 52 and name HN )(resid 52 and name HG2* ) 2.7 2.7 1.5
assign (resid 52 and name HN )(resid 72 and name HD* ) 5 5 3.4
!K53              
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 HG1* ) 5 5 1.5
assign (resid 53 and name HN )(resid 53 and name HB1 ) 3.3 3.3 0
assign (resid 53 and name HN )(resid 53 and name HB2 ) 3.3 3.3 0
assign (resid 53 and name HN )(resid 54 and name HN ) 2.7 2.7 0
assign (resid 53 and name HN )(resid 72 and name HA ) 3.3 3.3 0
assign (resid 53 and name HN )(resid 72 and name HD* ) 5 5 3.4
!S54              
assign (resid 54 and name HN )(resid 53 and name HA ) 5 5 0
assign (resid 54 and name HN )(resid 53 and name HB1 ) 5 5 0
assign (resid 54 and name HN )(resid 53 and name HB2 ) 5 5 0
assign (resid 54 and name HN )(resid 53 and name HB* ) 4.1 4.1 0!!
assign (resid 54 and name HN )(resid 54 and name HB* ) 5 5 0.6
assign (resid 54 and name HN )(resid 70 and name HB ) 5 5 0
assign (resid 54 and name HN )(resid 71 and name HB* ) 3.3 3.3 1
!V55              
assign (resid 55 and name HN )(resid 54 and name HA ) 2.7 2.7 0
assign (resid 55 and name HN )(resid 55 and name HB ) 2.7 2.7 0
assign (resid 55 and name HN )(resid 55 and name HG1* ) 5 5 1.5
assign (resid 55 and name HN )(resid 55 and name HG2* ) 3.3 3.3 1.5
!S56              
assign (resid 56 and name HN )(resid 55 and name HB ) 5 5 0
assign (resid 56 and name HN )(resid 55 and name HG1* ) 3.3 3.3 1.5
assign (resid 56 and name HN )(resid 56 and name HB1 ) 5 5 0
assign (resid 56 and name HN )(resid 56 and name HB2 ) 5 5 0
assign (resid 56 and name HN )(resid 56 and name HB* ) 4.1 4.1 0!!
assign (resid 56 and name HN )(resid 57 and name HG2* ) 5 5 1.5
assign (resid 56 and name HN )(resid 57 and name HN ) 2.7 2.7 0
assign (resid 56 and name HN )(resid 70 and name HA ) 2.7 2.7 0
!V57              
assign (resid 57 and name HA )(resid 57 and name HB ) 2.7 2.7 0
assign (resid 57 and name HA )(resid 57 and name HG1* ) 2.7 2.7 1.5
assign (resid 57 and name HA )(resid 57 and name HG2* ) 3.3 3.3 1.5
assign (resid 57 and name HN )(resid 55 and name HB ) 5 5 0
assign (resid 57 and name HN )(resid 55 and name HG1* ) 3.3 3.3 1.5
assign (resid 57 and name HN )(resid 56 and name HA ) 3.3 3.3 0
assign (resid 57 and name HN )(resid 56 and name HB* ) 3.3 3.3 1
assign (resid 57 and name HN )(resid 57 and name HB ) 5 5 0
assign (resid 57 and name HN )(resid 57 and name HG1* ) 3.3 3.3 1.5
assign (resid 57 and name HN )(resid 57 and name HG2* ) 2.7 2.7 1.5
!K58              
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 HB ) 2.7 2.7 0
assign (resid 58 and name HN )(resid 57 and name HG1* ) 5 5 1
assign (resid 58 and name HN )(resid 57 and name HG2* ) 5 5 1
assign (resid 58 and name HN )(resid 58 and name HB1 ) 3.3 3.3 0
assign (resid 58 and name HN )(resid 58 and name HB2 ) 3.3 3.3 0
assign (resid 58 and name HN )(resid 61 and name HB1 ) 5 5 0
assign (resid 58 and name HN )(resid 61 and name HB2 ) 3.3 3.3 0
!L59              
assign (resid 59 and name HN )(resid 18 and name HD* ) 5 5 3.4
assign (resid 59 and name HN )(resid 58 and name HA ) 3.3 3.3 0
assign (resid 59 and name HN )(resid 58 and name HB* ) 3.3 3.3 1
assign (resid 59 and name HN )(resid 59 and name HB* ) 2.7 2.7 0.6
assign (resid 59 and name HN )(resid 59 and name HD1* ) 5 5 1.5
assign (resid 59 and name HN )(resid 59 and name HD2* ) 5 5 1.5
assign (resid 59 and name HN )(resid 59 and name HG ) 3.3 3.3 0
!G60              
assign (resid 60 and name HN )(resid 15 and name HB ) 3.3 3.3 0
assign (resid 60 and name HN )(resid 15 and name HG1* ) 3.3 3.3 1.5
assign (resid 60 and name HN )(resid 15 and name HG2* ) 5 5 1.5
assign (resid 60 and name HN )(resid 59 and name HA ) 2.7 2.7 0
assign (resid 60 and name HN )(resid 59 and name HB* ) 3.3 3.3 1
assign (resid 60 and name HN )(resid 59 and name HD* ) 5 5 3.4
assign (resid 60 and name HN )(resid 61 and name HN ) 2.7 2.7 0
!D61              
assign (resid 61 and name HN )(resid 15 and name HB ) 3.3 3.3 0
assign (resid 61 and name HN )(resid 15 and name HG1* ) 5 5 1.5
assign (resid 61 and name HN )(resid 15 and name HG2* ) 3.3 3.3 1.5
assign (resid 61 and name HN )(resid 59 and name HA ) 5 5 0
assign (resid 61 and name HN )(resid 59 and name HG ) 5 5 0
assign (resid 61 and name HN )(resid 60 and name HA* ) 5 5 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
!K62              
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 ) 3.3 3.3 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* ) 3.3 3.3 0.6
!L63              
assign (resid 63 and name HN )(resid 13 and name HN ) 5 5 0
assign (resid 63 and name HN )(resid 14 and name HA ) 3.3 3.3 0
assign (resid 63 and name HN )(resid 62 and name HA ) 2.7 2.7 0
assign (resid 63 and name HN )(resid 63 and name HB* ) 2.7 2.7 0.6
!K64              
assign (resid 64 and name HA )(resid 12 and name HA ) 3.3 3.3 0
assign (resid 64 and name HN )(resid 63 and name HA ) 2.7 2.7 0
assign (resid 64 and name HN )(resid 64 and name HB1 ) 3.3 3.3 0
assign (resid 64 and name HN )(resid 64 and name HB2 ) 3.3 3.3 0
assign (resid 64 and name HN )(resid 64 and name HB* ) 2.9 2.9 0!!
assign (resid 64 and name HN )(resid 67 and name HB1 ) 5 5 0
assign (resid 64 and name HN )(resid 67 and name HB2 ) 3.3 3.3 0
!E65              
assign (resid 65 and name HA )(resid 6 and name HB ) 3.3 3.3 0
assign (resid 65 and name HA )(resid 6 and name HG1* ) 3.3 3.3 1.5
assign (resid 65 and name HN )(resid 12 and name HA ) 5 5 0
assign (resid 65 and name HN )(resid 6 and name HB ) 5 5 0
assign (resid 65 and name HN )(resid 64 and name HB* ) 5 5 1
assign (resid 65 and name HN )(resid 65 and name HA ) 2.7 2.7 0
assign (resid 65 and name HN )(resid 65 and name HB* ) 2.7 2.7 0.6
assign (resid 65 and name HN )(resid 65 and name HG* ) 2.7 2.7 1
assign (resid 65 and name HN )(resid 9 and name HG1* ) 5 5 1
!G66              
assign (resid 66 and name HN )(resid 5 and name HG* ) 5 5 1
assign (resid 66 and name HN )(resid 6 and name HB ) 2.7 2.7 0
assign (resid 66 and name HN )(resid 6 and name HG1* ) 5 5 1.5
assign (resid 66 and name HN )(resid 6 and name HN ) 5 5 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 HG* ) 3.3 3.3 1
assign (resid 66 and name HN )(resid 67 and name HN ) 3.3 3.3 0
!D67              
assign (resid 67 and name HN )(resid 6 and name HB ) 3.3 3.3 0
assign (resid 67 and name HN )(resid 6 and name HG2* ) 5 5 1.5
assign (resid 67 and name HN )(resid 65 and name HA ) 5 5 0
assign (resid 67 and name HN )(resid 66 and name HA* ) 5 5 1
assign (resid 67 and name HN )(resid 67 and name HB1 ) 5 5 0
assign (resid 67 and name HN )(resid 67 and name HB2 ) 2.7 2.7 0
!A68              
assign (resid 68 and name HN )(resid 5 and name HB* ) 3.3 3.3 1
assign (resid 68 and name HN )(resid 67 and name HB1 ) 3.3 3.3 0
assign (resid 68 and name HN )(resid 67 and name HB2 ) 5 5 0
assign (resid 68 and name HN )(resid 68 and name HA ) 3.3 3.3 0
assign (resid 68 and name HN )(resid 68 and name HB* ) 2.7 2.7 1.1
assign (resid 68 and name HN )(resid 69 and name HD1* ) 5 5 1.5
!I69              
assign (resid 69 and name HN )(resid 5 and name HA ) 3.3 3.3 0
assign (resid 69 and name HN )(resid 68 and name HA ) 2.7 2.7 0
assign (resid 69 and name HN )(resid 69 and name HB ) 3.3 3.3 0
assign (resid 69 and name HN )(resid 70 and name HN ) 3.3 3.3 0
!I70              
assign (resid 70 and name HA )(resid 55 and name HA ) 3.3 3.3 0
assign (resid 70 and name HA )(resid 56 and name HB* ) 5 5 1
assign (resid 70 and name HA )(resid 70 and name HB ) 2.7 2.7 0
assign (resid 70 and name HN )(resid 4 and name HB ) 3.3 3.3 0
assign (resid 70 and name HN )(resid 5 and name HA ) 5 5 0
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 ) 5 5 0
assign (resid 70 and name HN )(resid 69 and name HB ) 2.7 2.7 0
assign (resid 70 and name HN )(resid 69 and name HD1* ) 5 5 1.5
assign (resid 70 and name HN )(resid 70 and name HB ) 5 5 0
!E71              
assign (resid 71 and name HA )(resid 3 and name HA ) 2.7 2.7 0
assign (resid 71 and name HN )(resid 54 and name HN ) 3.3 3.3 0
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 HB ) 2.7 2.7 0
assign (resid 71 and name HN )(resid 71 and name HB* ) 3.3 3.3 0.6
!L72              
assign (resid 72 and name HA )(resid 52 and name HA ) 3.3 3.3 0
assign (resid 72 and name HA )(resid 72 and name HB2 ) 2.7 2.7 0
assign (resid 72 and name HA )(resid 72 and name HD* ) 3.3 3.3 2.7
assign (resid 72 and name HN )(resid 1 and name HB* ) 5 5 1
assign (resid 72 and name HN )(resid 2 and name HN ) 5 5 0
assign (resid 72 and name HN )(resid 3 and name HA ) 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 71 and name HB* ) 5 5 1
assign (resid 72 and name HN )(resid 72 and name HB1 ) 3.3 3.3 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 HD* ) 5 5 3.4
!E73              
assign (resid 73 and name HA )(resid 1 and name HA ) 3.3 3.3 0
assign (resid 73 and name HA )(resid 1 and name HB1 ) 2.7 2.7 0
assign (resid 73 and name HA )(resid 1 and name HB2 ) 2.7 2.7 0
assign (resid 73 and name HA )(resid 73 and name HG* ) 5 5 0.6
assign (resid 73 and name HN )(resid 1 and name HB* ) 5 5 1
assign (resid 73 and name HN )(resid 51 and name HN ) 3.3 3.3 0
assign (resid 73 and name HN )(resid 52 and name HA ) 5 5 0
assign (resid 73 and name HN )(resid 53 and name HB* ) 5 5 1
assign (resid 73 and name HN )(resid 72 and name HA ) 2.7 2.7 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 ) 5 5 0
assign (resid 73 and name HN )(resid 72 and name HD* ) 3.3 3.3 3.4
assign (resid 73 and name HN )(resid 73 and name HB1 ) 3.3 3.3 0
assign (resid 73 and name HN )(resid 73 and name HB2 ) 3.3 3.3 0
              
             
!!H-BOND CONSTRAINTS

              
!!H-bond between 4 HN and 70 CO        
assign (resid 4 and name N )(resid 70 and name O ) 2.9 2.9 0.4
assign (resid 4 and name HN )(resid 70 and name O ) 1.9 1.9 0.4
              
!!H-bond between 63 HN and 13 CO        
assign (resid 63 and name N )(resid 13 and name O ) 2.9 2.9 0.4
assign (resid 63 and name HN )(resid 13 and name O ) 1.9 1.9 0.4
              
!!H-bond between 16 HN and 34 CO        
assign (resid 16 and name N )(resid 34 and name O ) 2.9 2.9 0.4
assign (resid 16 and name HN )(resid 34 and name O ) 1.9 1.9 0.4
              
!!H-bond between 46 HN and 30 CO        
assign (resid 46 and name N )(resid 30 and name O ) 2.9 2.9 0.4
assign (resid 46 and name HN )(resid 30 and name O ) 1.9 1.9 0.4
              
!!H-bond between 53 HN and 71 CO        
assign (resid 53 and name N )(resid 71 and name O ) 2.9 2.9 0.4
assign (resid 53 and name HN )(resid 71 and name O ) 1.9 1.9 0.4
              
!!H-bond between 6 HN and 67 CO        
assign (resid 6 and name N )(resid 67 and name O ) 2.9 2.9 0.4
assign (resid 6 and name HN )(resid 67 and name O ) 1.9 1.9 0.4
              
!!H-bond between 36 HN and 14 CO        
assign (resid 36 and name N )(resid 14 and name O ) 2.9 2.9 0.4
assign (resid 36 and name HN )(resid 14 and name O ) 1.9 1.9 0.4
              
!!H-bond between 15 HN and 61 CO        
assign (resid 15 and name N )(resid 61 and name O ) 2.9 2.9 0.4
assign (resid 15 and name HN )(resid 61 and name O ) 1.9 1.9 0.4
              
!!H-bond between 44 HN and 33 CO        
assign (resid 44 and name N )(resid 33 and name O ) 2.9 2.9 0.4
assign (resid 44 and name HN )(resid 33 and name O ) 1.9 1.9 0.4
              
!!H-bond between 73 HN and 51 CO        
assign (resid 73 and name N )(resid 51 and name O ) 2.9 2.9 0.4
assign (resid 73 and name HN )(resid 51 and name O ) 1.9 1.9 0.4
              
!!H-bond between 33 HN and 44 CO        
assign (resid 33 and name N )(resid 44 and name O ) 2.9 2.9 0.4
assign (resid 33 and name HN )(resid 44 and name O ) 1.9 1.9 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

!!    ILE3
 assign (resid   2 and name c )   (resid   3 and name n ) 
        (resid   3 and name ca)   (resid   3 and name c )  1.0 -120.0 40.0 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
!!    ARG5
 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
!!    VAL6 
 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
!!    ASP8
 assign (resid   7 and name c )   (resid   8 and name n ) 
        (resid   8 and name ca)   (resid   8 and name c )  1.0 -55.0 30.0 2
!!    ILE9 
 assign (resid   8 and name c )   (resid   9 and name n) 
        (resid   9 and name ca)   (resid   9 and name c )  1.0 -120.0 30.0 2
!!    GLU14
 assign (resid   13 and name c )   (resid   14 and name n ) 
        (resid   14 and name ca)   (resid   14 and name c )  1.0 -120.0 40.0 2
!!    VAL15
 assign (resid   14 and name c )   (resid   15 and name n ) 
        (resid   15 and name ca)   (resid   15 and name c )  1.0 -55.0 30.0 2
!!    ILE16
 assign (resid   15 and name c )   (resid   16 and name n ) 
        (resid   16 and name ca)   (resid   16 and name c )  1.0 -120.0 30.0 2
!!    LEU18 
 assign (resid   17 and name c )   (resid   18 and name n) 
        (resid   18 and name ca)   (resid   18 and name c )  1.0 -120.0 40.0 2
!!    LEU19
 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
!!    VAL20
 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 30.0 2
!!    LYS21 
 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
!!    THR22
 assign (resid   21 and name c )   (resid   22 and name n ) 
        (resid   22 and name ca)   (resid   22 and name c )  1.0 -55.0 30.0 2
!!    ASP24
 assign (resid   23 and name c )   (resid   24 and name n ) 
        (resid   24 and name ca)   (resid   24 and name c )  1.0 -55.0 30.0 2
!!    LEU25
 assign (resid   24 and name c )   (resid   25 and name n ) 
        (resid   25 and name ca)   (resid   25 and name c )  1.0 -120.0 40.0 2
!!    ILE26
 assign (resid   25 and name c )   (resid   26 and name n ) 
        (resid   26 and name ca)   (resid   26 and name c )  1.0 -120.0 30.0 2
!!    GLU27
 assign (resid   26 and name c )   (resid   27 and name n ) 
        (resid   27 and name ca)   (resid   27 and name c )  1.0 -120.0 30.0 2
!!    VAL28
 assign (resid   27 and name c )   (resid   28 and name n ) 
        (resid   28 and name ca)   (resid   28 and name c )  1.0 -55.0 30.0 2
!!    GLN30
 assign (resid   29 and name c )   (resid   30 and name n ) 
        (resid   30 and name ca)   (resid   30 and name c )  1.0 -55.0 30.0 2
!!    LEU32
 assign (resid   31 and name c )   (resid   32 and name n ) 
        (resid   32 and name ca)   (resid   32 and name c )  1.0 -120.0 40.0 2
!!    VAL34 
 assign (resid   33 and name c )   (resid   34 and name n) 
        (resid   34 and name ca)   (resid   34 and name c )  1.0 -120.0 30.0 2
!!    LEU35
 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
!!    GLU36
 assign (resid   35 and name c )   (resid   36 and name n ) 
        (resid   36 and name ca)   (resid   36 and name c )  1.0 -120.0 30.0 2
!!    SER37 
 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 40.0 2
!!    ALA38, from COSY, in HMQC-J too weak
 assign (resid   37 and name c )   (resid   38 and name n ) 
        (resid   38 and name ca)   (resid   38 and name c )  1.0 -55.0 30.0 2
!!    LYS39 
 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
!!    SER41 
 assign (resid   40 and name c )   (resid   41 and name n) 
        (resid   41 and name ca)   (resid   41 and name c )  1.0 -120.0 40.0 2
!!    MET42
 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
!!    GLU43 
 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 40.0 2
!!    SER46 
 assign (resid   45 and name c )   (resid   46 and name n) 
        (resid   46 and name ca)   (resid   46 and name c )  1.0 -55.0 30.0 2
!!    LYS48 
 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 40.0 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
!!    VAL51 
 assign (resid   50 and name c )   (resid   51 and name n) 
        (resid   51 and name ca)   (resid   51 and name c )  1.0 -120.0 30.0 2
!!    VAL52
 assign (resid   51 and name c )   (resid   52 and name n ) 
        (resid   52 and name ca)   (resid   52 and name c )  1.0 -55.0 30.0 2
!!    LYS53
 assign (resid   52 and name c )   (resid   53 and name n ) 
        (resid   53 and name ca)   (resid   53 and name c )  1.0 -120.0 40.0 2
!!    VAL55
 assign (resid   54 and name c )   (resid   55 and name n ) 
        (resid   55 and name ca)   (resid   55 and name c )  1.0 -120.0 40.0 2
!!    VAL57
 assign (resid   56 and name c )   (resid   57 and name n ) 
        (resid   57 and name ca)   (resid   57 and name c )  1.0 -120.0 30.0 2
!!    LYS58 
 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
!!    LEU59
 assign (resid   58 and name c )   (resid   59 and name n ) 
        (resid   59 and name ca)   (resid   59 and name c )  1.0 -55.0 30.0 2
!!    ASP61
 assign (resid   60 and name c )   (resid   61 and name n ) 
        (resid   61 and name ca)   (resid   61 and name c )  1.0 -55.0 30.0 2
!!    LYS62 
 assign (resid   61 and name c )   (resid   62 and name n) 
        (resid   62 and name ca)   (resid   62 and name c )  1.0 -120.0 40.0 2
!!    LEU63
 assign (resid   62 and name c )   (resid   63 and name n ) 
        (resid   63 and name ca)   (resid   63 and name c )  1.0 -120.0 30.0 2
!!    LYS64
 assign (resid   63 and name c )   (resid   64 and name n ) 
        (resid   64 and name ca)   (resid   64 and name c )  1.0 -120.0 40.0 2
!!    GLU65 
 assign (resid   64 and name c )   (resid   65 and name n) 
        (resid   65 and name ca)   (resid   65 and name c )  1.0 -55.0 30.0 2
!!    ASP67 
 assign (resid   66 and name c )   (resid   67 and name n) 
        (resid   67 and name ca)   (resid   67 and name c )  1.0 -55.0 30.0 2
!!    ALA68
 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
!!    ILE69
 assign (resid   68 and name c )   (resid   69 and name n ) 
        (resid   69 and name ca)   (resid   69 and name c )  1.0 -120.0 30.0 2
!!    ILE70
 assign (resid   69 and name c )   (resid   70 and name n ) 
        (resid   70 and name ca)   (resid   70 and name c )  1.0 -120.0 40.0 2
!!    GLU71
 assign (resid   70 and name c )   (resid   71 and name n ) 
        (resid   71 and name ca)   (resid   71 and name c )  1.0 -120.0 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 30.0 2
!!    GLU73
 assign (resid   72 and name c )   (resid   73 and name n ) 
        (resid   73 and name ca)   (resid   73 and name c )  1.0 -120.0 30.0 2


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


!!    D24, t2g3
 assign (resid   24 and name n )   (resid   24 and name ca ) 
        (resid   24 and name cb)   (resid   24 and name cg )  1.0 -60.0 30.0 2
!!    L35, t2g3 
 assign (resid   35 and name n )   (resid   35 and name ca) 
        (resid   35 and name cb)   (resid   35 and name cg )  1.0 -60.0 30.0 2
!!    D61, 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
!!    D67, t2g3
 assign (resid   67 and name n )   (resid   67 and name ca ) 
        (resid   67 and name cb)   (resid   67 and name cg )  1.0 -60.0 30.0 2
!!    L72, g2t3
 assign (resid   72 and name n )   (resid   72 and name ca) 
        (resid   72 and name cb)   (resid   72 and name cg )  1.0 180.0 30.0 2


!!    Valines 

!!   V6, g+ 
 assign (resid   6 and name n )   (resid   6 and name ca) 
        (resid   6 and name cb)   (resid   6 and name cg1)  1.0 180.0 30.0 2
!!   V15, g+
 assign (resid   15 and name n )   (resid   15 and name ca ) 
        (resid   15 and name cb)   (resid   15 and name cg1)  1.0 180.0 30.0 2
!!   V20, g- 
 assign (resid   20 and name n )   (resid   20 and name ca) 
        (resid   20 and name cb)   (resid   20 and name cg1)  1.0 -60.0 30.0 2
!!   V33, g- 
 assign (resid   33 and name n )   (resid   33 and name ca) 
        (resid   33 and name cb)   (resid   33 and name cg1)  1.0 -60.0 30.0 2
!!   V51, t 
 assign (resid   51 and name n )   (resid   51 and name ca) 
        (resid   51 and name cb)   (resid   51 and name cg1)  1.0 60.0 30.0 2
!!   V52, g+ 
 assign (resid   52 and name n )   (resid   52 and name ca) 
        (resid   52 and name cb)   (resid   52 and name cg1)  1.0 180.0 30.0 2
!!   V55, g+ 
 assign (resid   55 and name n )   (resid   55 and name ca) 
        (resid   55 and name cb)   (resid   55 and name cg1)  1.0 180.0 30.0 2
!!   V57, g- 
 assign (resid   57 and name n )   (resid   57 and name ca) 
        (resid   57 and name cb)   (resid   57 and name cg1)  1.0 -60.0 30.0 2


end


  Entry H atom name         Submitted Coord H atom name
    1   1H    SER   1          3H        SER   1  26.992  -0.092  28.600
    2   2H    SER   1          2H        SER   1  25.952   0.581  29.763
    3   3H    SER   1          1H        SER   1  27.393  -0.179  30.246
    4    HA   SER   1           HA       SER   1  26.583  -2.274  29.951
    5   1HB   SER   1          2HB       SER   1  24.315  -2.342  30.859
    6   2HB   SER   1          1HB       SER   1  25.231  -1.072  31.667
    7    HG   SER   1           HG       SER   1  23.488   0.016  31.082
    8    H    GLU   2           H        GLU   2  25.001  -3.743  28.839
    9    HA   GLU   2           HA       GLU   2  24.051  -2.595  26.248
   10   1HB   GLU   2          2HB       GLU   2  25.542  -5.194  26.707
   11   2HB   GLU   2          1HB       GLU   2  24.721  -4.789  25.199
   12   1HG   GLU   2          2HG       GLU   2  26.111  -2.634  25.200
   13   2HG   GLU   2          1HG       GLU   2  27.081  -3.390  26.465
   14    H    ILE   3           H        ILE   3  22.117  -3.528  25.445
   15    HA   ILE   3           HA       ILE   3  20.509  -4.910  27.500
   16    HB   ILE   3           HB       ILE   3  19.832  -3.735  24.791
   17   1HG1  ILE   3          2HG1      ILE   3  18.465  -2.838  27.246
   18   2HG1  ILE   3          1HG1      ILE   3  20.200  -2.517  27.231
   19   1HG2  ILE   3          1HG2      ILE   3  18.267  -5.474  26.661
   20   2HG2  ILE   3          3HG2      ILE   3  17.424  -4.168  25.827
   21   3HG2  ILE   3          2HG2      ILE   3  18.246  -5.423  24.898
   22   1HD1  ILE   3          3HD1      ILE   3  19.613  -1.734  24.726
   23   2HD1  ILE   3          2HD1      ILE   3  18.054  -1.414  25.486
   24   3HD1  ILE   3          1HD1      ILE   3  19.512  -0.637  26.103
   25    H    ILE   4           H        ILE   4  19.749  -7.018  27.284
   26    HA   ILE   4           HA       ILE   4  20.853  -8.551  24.965
   27    HB   ILE   4           HB       ILE   4  20.284  -9.378  27.821
   28   1HG1  ILE   4          2HG1      ILE   4  22.836 -10.052  26.519
   29   2HG1  ILE   4          1HG1      ILE   4  22.542  -8.317  26.640
   30   1HG2  ILE   4          1HG2      ILE   4  20.067 -10.945  25.432
   31   2HG2  ILE   4          3HG2      ILE   4  21.501 -11.471  26.313
   32   3HG2  ILE   4          2HG2      ILE   4  19.927 -11.481  27.107
   33   1HD1  ILE   4          2HD1      ILE   4  22.371 -10.284  28.942
   34   2HD1  ILE   4          1HD1      ILE   4  23.708  -9.173  28.649
   35   3HD1  ILE   4          3HD1      ILE   4  22.111  -8.543  29.052
   36    H    ARG   5           H        ARG   5  19.162  -8.674  23.526
   37    HA   ARG   5           HA       ARG   5  16.420  -9.131  24.533
   38   1HB   ARG   5          2HB       ARG   5  15.765  -8.876  22.162
   39   2HB   ARG   5          1HB       ARG   5  16.754  -7.518  22.699
   40   1HG   ARG   5          2HG       ARG   5  18.670  -9.273  21.819
   41   2HG   ARG   5          1HG       ARG   5  17.350  -9.597  20.695
   42   1HD   ARG   5          2HD       ARG   5  17.241  -6.921  20.663
   43   2HD   ARG   5          1HD       ARG   5  18.944  -7.105  21.080
   44    HE   ARG   5           HE       ARG   5  17.888  -8.595  18.732
   45   1HH1  ARG   5          1HH2      ARG   5  18.990  -5.523  19.478
   46   2HH1  ARG   5          2HH2      ARG   5  20.305  -5.525  18.351
   47   1HH2  ARG   5          1HH1      ARG   5  19.963  -8.881  17.551
   48   2HH2  ARG   5          2HH1      ARG   5  20.856  -7.426  17.260
   49    H    VAL   6           H        VAL   6  15.187 -10.807  22.959
   50    HA   VAL   6           HA       VAL   6  16.253 -13.394  23.600
   51    HB   VAL   6           HB       VAL   6  14.038 -12.522  21.726
   52   1HG1  VAL   6          1HG1      VAL   6  15.122 -14.750  21.130
   53   2HG1  VAL   6          3HG1      VAL   6  14.589 -15.332  22.707
   54   3HG1  VAL   6          2HG1      VAL   6  13.401 -14.822  21.508
   55   1HG2  VAL   6          1HG2      VAL   6  14.150 -13.639  24.540
   56   2HG2  VAL   6          3HG2      VAL   6  13.494 -12.085  24.023
   57   3HG2  VAL   6          2HG2      VAL   6  12.663 -13.580  23.594
   58    HA   PRO   7           HA       PRO   7  18.940 -13.892  20.136
   59   1HB   PRO   7          2HB       PRO   7  19.407 -16.577  20.500
   60   2HB   PRO   7          1HB       PRO   7  20.159 -15.311  21.486
   61   1HG   PRO   7          2HG       PRO   7  17.950 -17.182  22.201
   62   2HG   PRO   7          1HG       PRO   7  19.124 -16.377  23.255
   63   1HD   PRO   7          2HD       PRO   7  16.429 -15.594  22.869
   64   2HD   PRO   7          1HD       PRO   7  17.697 -14.626  23.652
   65    H    ASP   8           H        ASP   8  19.144 -16.006  18.463
   66    HA   ASP   8           HA       ASP   8  16.578 -15.966  17.039
   67   1HB   ASP   8          2HB       ASP   8  18.750 -15.751  15.833
   68   2HB   ASP   8          1HB       ASP   8  19.163 -17.390  16.337
   69    H    ILE   9           H        ILE   9  15.044 -17.357  17.810
   70    HA   ILE   9           HA       ILE   9  15.929 -20.086  18.637
   71    HB   ILE   9           HB       ILE   9  13.194 -19.677  19.286
   72   1HG1  ILE   9          2HG1      ILE   9  14.975 -17.359  20.109
   73   2HG1  ILE   9          1HG1      ILE   9  13.604 -17.257  19.004
   74   1HG2  ILE   9          1HG2      ILE   9  15.781 -20.168  20.613
   75   2HG2  ILE   9          3HG2      ILE   9  14.578 -19.385  21.638
   76   3HG2  ILE   9          2HG2      ILE   9  14.216 -20.936  20.879
   77   1HD1  ILE   9          3HD1      ILE   9  12.219 -18.271  20.937
   78   2HD1  ILE   9          2HD1      ILE   9  13.584 -17.836  21.965
   79   3HD1  ILE   9          1HD1      ILE   9  12.707 -16.583  21.085
   80    H    GLY  10           H        GLY  10  13.827 -18.298  16.462
   81   1HA   GLY  10          2HA       GLY  10  13.165 -19.190  14.313
   82   2HA   GLY  10          1HA       GLY  10  13.373 -20.819  14.957
   83    H    GLY  11           H        GLY  11  11.780 -18.805  17.162
   84   1HA   GLY  11          2HA       GLY  11   9.088 -18.999  16.139
   85   2HA   GLY  11          1HA       GLY  11   9.414 -20.300  17.285
   86    H    ASP  12           H        ASP  12   7.914 -19.399  18.814
   87    HA   ASP  12           HA       ASP  12   8.538 -16.709  19.888
   88   1HB   ASP  12          2HB       ASP  12   6.265 -18.649  20.186
   89   2HB   ASP  12          1HB       ASP  12   6.512 -17.414  21.421
   90    H    GLY  13           H        GLY  13   9.103 -16.398  22.111
   91   1HA   GLY  13          2HA       GLY  13  10.168 -18.862  23.435
   92   2HA   GLY  13          1HA       GLY  13  10.964 -17.291  23.542
   93    H    GLU  14           H        GLU  14   8.849 -19.364  25.121
   94    HA   GLU  14           HA       GLU  14   7.477 -17.156  26.570
   95   1HB   GLU  14          2HB       GLU  14   6.765 -19.851  25.845
   96   2HB   GLU  14          1HB       GLU  14   6.700 -19.683  27.600
   97   1HG   GLU  14          2HG       GLU  14   5.344 -17.587  27.276
   98   2HG   GLU  14          1HG       GLU  14   5.286 -17.954  25.552
   99    H    VAL  15           H        VAL  15   8.206 -16.548  28.553
  100    HA   VAL  15           HA       VAL  15  10.556 -17.777  29.703
  101    HB   VAL  15           HB       VAL  15   8.618 -15.826  30.985
  102   1HG1  VAL  15          3HG1      VAL  15  11.502 -16.571  31.555
  103   2HG1  VAL  15          2HG1      VAL  15  10.674 -15.196  32.285
  104   3HG1  VAL  15          1HG1      VAL  15  10.113 -16.836  32.609
  105   1HG2  VAL  15          1HG2      VAL  15   9.647 -15.172  28.721
  106   2HG2  VAL  15          3HG2      VAL  15   9.932 -14.064  30.062
  107   3HG2  VAL  15          2HG2      VAL  15  11.202 -15.176  29.552
  108    H    ILE  16           H        ILE  16  10.664 -19.407  31.189
  109    HA   ILE  16           HA       ILE  16   8.082 -20.474  32.226
  110    HB   ILE  16           HB       ILE  16  10.834 -21.745  32.093
  111   1HG1  ILE  16          2HG1      ILE  16   9.564 -21.338  29.912
  112   2HG1  ILE  16          1HG1      ILE  16   9.984 -23.017  30.250
  113   1HG2  ILE  16          2HG2      ILE  16   8.134 -22.856  32.920
  114   2HG2  ILE  16          1HG2      ILE  16   9.594 -23.820  32.695
  115   3HG2  ILE  16          3HG2      ILE  16   9.526 -22.608  33.974
  116   1HD1  ILE  16          3HD1      ILE  16   7.341 -21.930  31.180
  117   2HD1  ILE  16          2HD1      ILE  16   7.538 -22.436  29.502
  118   3HD1  ILE  16          1HD1      ILE  16   7.789 -23.595  30.808
  119    H    GLU  17           H        GLU  17  11.433 -19.880  33.350
  120    HA   GLU  17           HA       GLU  17  10.319 -19.004  35.954
  121   1HB   GLU  17          2HB       GLU  17  11.115 -21.578  35.760
  122   2HB   GLU  17          1HB       GLU  17  12.666 -20.823  36.124
  123   1HG   GLU  17          2HG       GLU  17  12.021 -20.188  38.233
  124   2HG   GLU  17          1HG       GLU  17  10.340 -19.942  37.757
  125    H    LEU  18           H        LEU  18  12.055 -17.940  37.292
  126    HA   LEU  18           HA       LEU  18  14.257 -16.877  35.569
  127   1HB   LEU  18          2HB       LEU  18  12.113 -15.384  36.342
  128   2HB   LEU  18          1HB       LEU  18  13.207 -15.103  37.697
  129    HG   LEU  18           HG       LEU  18  14.956 -14.812  35.669
  130   1HD1  LEU  18          3HD1      LEU  18  12.472 -14.962  34.353
  131   2HD1  LEU  18          2HD1      LEU  18  12.900 -13.251  34.353
  132   3HD1  LEU  18          1HD1      LEU  18  14.006 -14.437  33.660
  133   1HD2  LEU  18          2HD2      LEU  18  13.066 -12.838  36.947
  134   2HD2  LEU  18          1HD2      LEU  18  14.777 -13.101  37.286
  135   3HD2  LEU  18          3HD2      LEU  18  14.287 -12.302  35.792
  136    H    LEU  19           H        LEU  19  16.143 -17.581  36.442
  137    HA   LEU  19           HA       LEU  19  16.279 -17.977  39.394
  138   1HB   LEU  19          2HB       LEU  19  18.433 -19.206  38.792
  139   2HB   LEU  19          1HB       LEU  19  16.943 -19.951  38.209
  140    HG   LEU  19           HG       LEU  19  17.976 -17.987  36.319
  141   1HD1  LEU  19          2HD1      LEU  19  19.855 -19.896  37.541
  142   2HD1  LEU  19          1HD1      LEU  19  19.781 -19.996  35.782
  143   3HD1  LEU  19          3HD1      LEU  19  20.182 -18.466  36.562
  144   1HD2  LEU  19          1HD2      LEU  19  16.988 -20.806  36.383
  145   2HD2  LEU  19          3HD2      LEU  19  16.459 -19.455  35.381
  146   3HD2  LEU  19          2HD2      LEU  19  17.949 -20.312  34.989
  147    H    VAL  20           H        VAL  20  16.393 -15.315  38.262
  148    HA   VAL  20           HA       VAL  20  19.126 -14.576  39.189
  149    HB   VAL  20           HB       VAL  20  19.129 -12.799  37.363
  150   1HG1  VAL  20          2HG1      VAL  20  20.217 -15.227  37.381
  151   2HG1  VAL  20          1HG1      VAL  20  19.074 -15.497  36.066
  152   3HG1  VAL  20          3HG1      VAL  20  20.280 -14.217  35.937
  153   1HG2  VAL  20          1HG2      VAL  20  16.525 -13.825  36.970
  154   2HG2  VAL  20          3HG2      VAL  20  17.357 -12.626  35.979
  155   3HG2  VAL  20          2HG2      VAL  20  17.462 -14.338  35.567
  156    H    LYS  21           H        LYS  21  19.170 -12.080  39.548
  157    HA   LYS  21           HA       LYS  21  16.512 -10.990  40.271
  158   1HB   LYS  21          2HB       LYS  21  18.355 -12.113  42.183
  159   2HB   LYS  21          1HB       LYS  21  18.196 -10.379  42.464
  160   1HG   LYS  21          2HG       LYS  21  15.819 -10.538  42.687
  161   2HG   LYS  21          1HG       LYS  21  15.806 -12.193  42.075
  162   1HD   LYS  21          2HD       LYS  21  17.362 -12.706  44.101
  163   2HD   LYS  21          1HD       LYS  21  16.756 -11.181  44.747
  164   1HE   LYS  21          2HE       LYS  21  14.412 -12.265  44.024
  165   2HE   LYS  21          1HE       LYS  21  15.319 -13.754  44.297
  166   1HZ   LYS  21          2HZ       LYS  21  15.352 -11.561  46.273
  167   2HZ   LYS  21          1HZ       LYS  21  14.103 -12.713  46.266
  168   3HZ   LYS  21          3HZ       LYS  21  15.708 -13.207  46.503
  169    H    THR  22           H        THR  22  16.955  -8.653  41.255
  170    HA   THR  22           HA       THR  22  18.641  -7.285  39.271
  171    HB   THR  22           HB       THR  22  16.774  -6.302  41.442
  172    HG1  THR  22           HG1      THR  22  15.583  -5.655  39.634
  173   1HG2  THR  22          2HG2      THR  22  18.510  -4.738  39.516
  174   2HG2  THR  22          1HG2      THR  22  17.161  -4.040  40.412
  175   3HG2  THR  22          3HG2      THR  22  18.559  -4.679  41.278
  176    H    GLY  23           H        GLY  23  20.624  -6.386  39.700
  177   1HA   GLY  23          2HA       GLY  23  22.397  -5.503  41.018
  178   2HA   GLY  23          1HA       GLY  23  21.462  -5.865  42.470
  179    H    ASP  24           H        ASP  24  21.275  -8.614  40.707
  180    HA   ASP  24           HA       ASP  24  23.339  -9.921  42.344
  181   1HB   ASP  24          2HB       ASP  24  21.169 -10.883  40.487
  182   2HB   ASP  24          1HB       ASP  24  22.435 -11.983  41.034
  183    H    LEU  25           H        LEU  25  25.333 -10.508  41.599
  184    HA   LEU  25           HA       LEU  25  26.045  -9.781  38.833
  185   1HB   LEU  25          2HB       LEU  25  27.441  -9.471  41.077
  186   2HB   LEU  25          1HB       LEU  25  27.974 -11.108  40.696
  187    HG   LEU  25           HG       LEU  25  28.101  -9.754  38.254
  188   1HD1  LEU  25          3HD1      LEU  25  28.162  -7.829  40.326
  189   2HD1  LEU  25          2HD1      LEU  25  29.827  -8.014  39.776
  190   3HD1  LEU  25          1HD1      LEU  25  28.562  -7.583  38.626
  191   1HD2  LEU  25          3HD2      LEU  25  29.658 -11.467  39.337
  192   2HD2  LEU  25          2HD2      LEU  25  30.452 -10.177  38.434
  193   3HD2  LEU  25          1HD2      LEU  25  30.396 -10.115  40.196
  194    H    ILE  26           H        ILE  26  25.939 -11.259  37.214
  195    HA   ILE  26           HA       ILE  26  25.720 -14.129  37.911
  196    HB   ILE  26           HB       ILE  26  25.581 -13.034  35.120
  197   1HG1  ILE  26          2HG1      ILE  26  23.349 -12.916  37.173
  198   2HG1  ILE  26          1HG1      ILE  26  24.216 -11.519  36.533
  199   1HG2  ILE  26          2HG2      ILE  26  24.749 -15.441  36.614
  200   2HG2  ILE  26          1HG2      ILE  26  23.537 -14.823  35.492
  201   3HG2  ILE  26          3HG2      ILE  26  25.141 -15.259  34.904
  202   1HD1  ILE  26          1HD1      ILE  26  23.496 -12.634  34.205
  203   2HD1  ILE  26          3HD1      ILE  26  22.189 -13.261  35.210
  204   3HD1  ILE  26          2HD1      ILE  26  22.437 -11.521  35.071
  205    H    GLU  27           H        GLU  27  26.803 -15.380  35.754
  206    HA   GLU  27           HA       GLU  27  29.584 -14.366  35.469
  207   1HB   GLU  27          2HB       GLU  27  28.725 -16.971  36.699
  208   2HB   GLU  27          1HB       GLU  27  30.252 -16.881  35.822
  209   1HG   GLU  27          2HG       GLU  27  30.861 -14.893  37.255
  210   2HG   GLU  27          1HG       GLU  27  29.422 -15.226  38.219
  211    H    VAL  28           H        VAL  28  30.772 -15.720  33.766
  212    HA   VAL  28           HA       VAL  28  29.013 -16.008  31.447
  213    HB   VAL  28           HB       VAL  28  31.279 -15.036  31.228
  214   1HG1  VAL  28          1HG1      VAL  28  32.126 -16.804  33.013
  215   2HG1  VAL  28          3HG1      VAL  28  32.470 -17.764  31.574
  216   3HG1  VAL  28          2HG1      VAL  28  33.222 -16.181  31.779
  217   1HG2  VAL  28          1HG2      VAL  28  30.422 -17.483  29.754
  218   2HG2  VAL  28          3HG2      VAL  28  30.694 -15.848  29.152
  219   3HG2  VAL  28          2HG2      VAL  28  32.065 -16.911  29.468
  220    H    GLU  29           H        GLU  29  27.747 -17.820  32.451
  221    HA   GLU  29           HA       GLU  29  28.150 -20.284  31.311
  222   1HB   GLU  29          2HB       GLU  29  30.061 -19.853  33.462
  223   2HB   GLU  29          1HB       GLU  29  29.045 -21.260  33.781
  224   1HG   GLU  29          2HG       GLU  29  29.554 -21.745  31.203
  225   2HG   GLU  29          1HG       GLU  29  30.993 -20.792  31.566
  226    H    GLN  30           H        GLN  30  27.496 -18.995  34.581
  227    HA   GLN  30           HA       GLN  30  25.548 -20.857  35.384
  228   1HB   GLN  30          2HB       GLN  30  26.535 -18.461  36.381
  229   2HB   GLN  30          1HB       GLN  30  24.833 -18.106  36.087
  230   1HG   GLN  30          2HG       GLN  30  24.730 -20.624  37.218
  231   2HG   GLN  30          1HG       GLN  30  26.052 -19.860  38.101
  232   1HE2  GLN  30          2HE2      GLN  30  23.550 -17.045  38.799
  233   2HE2  GLN  30          1HE2      GLN  30  24.859 -17.116  37.721
  234    H    GLY  31           H        GLY  31  23.295 -20.999  35.065
  235   1HA   GLY  31          2HA       GLY  31  22.311 -20.095  32.512
  236   2HA   GLY  31          1HA       GLY  31  21.342 -20.873  33.764
  237    H    LEU  32           H        LEU  32  20.213 -18.792  32.353
  238    HA   LEU  32           HA       LEU  32  20.170 -16.620  34.408
  239   1HB   LEU  32          2HB       LEU  32  21.164 -16.262  31.898
  240   2HB   LEU  32          1HB       LEU  32  19.464 -15.876  31.630
  241    HG   LEU  32           HG       LEU  32  20.485 -14.695  34.098
  242   1HD1  LEU  32          1HD1      LEU  32  22.577 -14.651  32.743
  243   2HD1  LEU  32          3HD1      LEU  32  21.706 -13.794  31.471
  244   3HD1  LEU  32          2HD1      LEU  32  21.940 -13.034  33.045
  245   1HD2  LEU  32          3HD2      LEU  32  18.434 -14.251  32.362
  246   2HD2  LEU  32          2HD2      LEU  32  19.032 -13.036  33.492
  247   3HD2  LEU  32          1HD2      LEU  32  19.583 -13.029  31.817
  248    H    VAL  33           H        VAL  33  18.356 -18.115  31.711
  249    HA   VAL  33           HA       VAL  33  15.909 -17.949  33.377
  250    HB   VAL  33           HB       VAL  33  14.613 -16.995  31.493
  251   1HG1  VAL  33          2HG1      VAL  33  16.159 -15.651  33.275
  252   2HG1  VAL  33          1HG1      VAL  33  16.823 -15.035  31.762
  253   3HG1  VAL  33          3HG1      VAL  33  15.105 -14.849  32.112
  254   1HG2  VAL  33          1HG2      VAL  33  16.853 -17.744  29.998
  255   2HG2  VAL  33          3HG2      VAL  33  15.484 -16.796  29.415
  256   3HG2  VAL  33          2HG2      VAL  33  16.924 -15.982  30.027
  257    H    VAL  34           H        VAL  34  14.073 -19.171  32.176
  258    HA   VAL  34           HA       VAL  34  15.240 -21.414  30.580
  259    HB   VAL  34           HB       VAL  34  13.192 -21.594  32.811
  260   1HG1  VAL  34          1HG1      VAL  34  13.503 -23.209  30.505
  261   2HG1  VAL  34          3HG1      VAL  34  14.199 -24.119  31.846
  262   3HG1  VAL  34          2HG1      VAL  34  12.529 -23.558  31.933
  263   1HG2  VAL  34          2HG2      VAL  34  16.076 -22.450  32.507
  264   2HG2  VAL  34          1HG2      VAL  34  15.363 -21.456  33.777
  265   3HG2  VAL  34          3HG2      VAL  34  15.012 -23.183  33.707
  266    H    LEU  35           H        LEU  35  14.431 -20.541  28.620
  267    HA   LEU  35           HA       LEU  35  11.544 -19.938  28.436
  268   1HB   LEU  35          2HB       LEU  35  13.679 -19.898  26.280
  269   2HB   LEU  35          1HB       LEU  35  12.053 -19.227  26.152
  270    HG   LEU  35           HG       LEU  35  13.388 -18.219  28.519
  271   1HD1  LEU  35          1HD1      LEU  35  15.057 -18.551  26.201
  272   2HD1  LEU  35          3HD1      LEU  35  14.764 -16.831  26.458
  273   3HD1  LEU  35          2HD1      LEU  35  15.462 -17.809  27.749
  274   1HD2  LEU  35          1HD2      LEU  35  12.070 -17.134  26.040
  275   2HD2  LEU  35          3HD2      LEU  35  11.557 -16.990  27.721
  276   3HD2  LEU  35          2HD2      LEU  35  12.922 -16.043  27.131
  277    H    GLU  36           H        GLU  36  10.094 -21.167  27.165
  278    HA   GLU  36           HA       GLU  36  11.078 -23.908  26.498
  279   1HB   GLU  36          2HB       GLU  36   9.241 -23.685  28.214
  280   2HB   GLU  36          1HB       GLU  36   8.215 -23.016  26.944
  281   1HG   GLU  36          2HG       GLU  36   8.518 -25.077  25.615
  282   2HG   GLU  36          1HG       GLU  36   9.529 -25.749  26.895
  283    H    SER  37           H        SER  37  10.623 -24.764  24.440
  284    HA   SER  37           HA       SER  37   9.712 -22.747  22.437
  285   1HB   SER  37          2HB       SER  37  11.090 -25.333  21.748
  286   2HB   SER  37          1HB       SER  37  11.056 -23.824  20.840
  287    HG   SER  37           HG       SER  37  12.569 -23.005  22.118
  288    H    ALA  38           H        ALA  38   8.880 -24.244  20.368
  289    HA   ALA  38           HA       ALA  38   6.400 -25.436  21.404
  290   1HB   ALA  38          1HB       ALA  38   7.205 -24.137  18.998
  291   2HB   ALA  38          3HB       ALA  38   6.668 -25.762  18.569
  292   3HB   ALA  38          2HB       ALA  38   5.588 -24.679  19.448
  293    H    LYS  39           H        LYS  39   9.482 -26.579  20.816
  294    HA   LYS  39           HA       LYS  39   8.482 -29.359  20.765
  295   1HB   LYS  39          2HB       LYS  39  10.312 -28.200  18.645
  296   2HB   LYS  39          1HB       LYS  39  10.096 -29.931  18.907
  297   1HG   LYS  39          2HG       LYS  39   7.777 -29.826  18.341
  298   2HG   LYS  39          1HG       LYS  39   7.770 -28.063  18.409
  299   1HD   LYS  39          2HD       LYS  39   7.862 -28.571  16.092
  300   2HD   LYS  39          1HD       LYS  39   9.521 -28.155  16.524
  301   1HE   LYS  39          2HE       LYS  39   9.290 -30.254  15.124
  302   2HE   LYS  39          1HE       LYS  39  10.154 -30.474  16.646
  303   1HZ   LYS  39          3HZ       LYS  39   7.285 -30.826  16.794
  304   2HZ   LYS  39          2HZ       LYS  39   8.099 -31.987  15.857
  305   3HZ   LYS  39          1HZ       LYS  39   8.530 -31.749  17.484
  306    H    ALA  40           H        ALA  40  10.106 -27.380  22.491
  307    HA   ALA  40           HA       ALA  40  11.723 -29.138  23.885
  308   1HB   ALA  40          2HB       ALA  40  13.117 -28.026  21.458
  309   2HB   ALA  40          1HB       ALA  40  14.034 -28.412  22.914
  310   3HB   ALA  40          3HB       ALA  40  13.129 -29.676  22.081
  311    H    SER  41           H        SER  41  12.528 -28.069  25.673
  312    HA   SER  41           HA       SER  41  12.226 -25.117  25.679
  313   1HB   SER  41          2HB       SER  41  12.979 -26.634  28.137
  314   2HB   SER  41          1HB       SER  41  11.886 -25.266  27.956
  315    HG   SER  41           HG       SER  41  10.982 -27.482  28.350
  316    H    MET  42           H        MET  42  13.979 -23.767  25.797
  317    HA   MET  42           HA       MET  42  16.654 -25.058  26.171
  318   1HB   MET  42          2HB       MET  42  15.919 -22.626  24.510
  319   2HB   MET  42          1HB       MET  42  17.553 -23.255  24.723
  320   1HG   MET  42          2HG       MET  42  16.908 -25.375  23.688
  321   2HG   MET  42          1HG       MET  42  15.240 -24.821  23.543
  322   1HE   MET  42          3HE       MET  42  17.235 -25.952  21.280
  323   2HE   MET  42          2HE       MET  42  18.130 -24.746  20.358
  324   3HE   MET  42          1HE       MET  42  18.619 -25.124  22.008
  325    H    GLU  43           H        GLU  43  18.270 -23.710  27.260
  326    HA   GLU  43           HA       GLU  43  17.001 -21.707  29.085
  327   1HB   GLU  43          2HB       GLU  43  19.572 -23.144  29.707
  328   2HB   GLU  43          1HB       GLU  43  18.413 -22.418  30.820
  329   1HG   GLU  43          2HG       GLU  43  16.799 -24.165  30.387
  330   2HG   GLU  43          1HG       GLU  43  17.796 -24.829  29.092
  331    H    VAL  44           H        VAL  44  18.306 -19.832  29.623
  332    HA   VAL  44           HA       VAL  44  20.568 -19.338  27.734
  333    HB   VAL  44           HB       VAL  44  18.474 -17.292  28.515
  334   1HG1  VAL  44          3HG1      VAL  44  21.001 -17.283  26.964
  335   2HG1  VAL  44          2HG1      VAL  44  19.651 -16.422  26.224
  336   3HG1  VAL  44          1HG1      VAL  44  20.210 -15.969  27.835
  337   1HG2  VAL  44          1HG2      VAL  44  18.384 -19.424  26.563
  338   2HG2  VAL  44          3HG2      VAL  44  17.144 -18.233  26.957
  339   3HG2  VAL  44          2HG2      VAL  44  18.373 -17.860  25.748
  340    HA   PRO  45           HA       PRO  45  22.262 -18.388  31.780
  341   1HB   PRO  45          2HB       PRO  45  24.871 -18.562  30.936
  342   2HB   PRO  45          1HB       PRO  45  23.890 -19.970  31.379
  343   1HG   PRO  45          2HG       PRO  45  24.700 -19.024  28.669
  344   2HG   PRO  45          1HG       PRO  45  24.306 -20.663  29.214
  345   1HD   PRO  45          2HD       PRO  45  22.594 -18.951  27.750
  346   2HD   PRO  45          1HD       PRO  45  22.109 -20.439  28.592
  347    H    SER  46           H        SER  46  24.499 -16.872  32.078
  348    HA   SER  46           HA       SER  46  23.624 -14.254  31.067
  349   1HB   SER  46          2HB       SER  46  24.304 -14.055  33.283
  350   2HB   SER  46          1HB       SER  46  25.609 -15.222  33.094
  351    HG   SER  46           HG       SER  46  25.683 -12.560  32.872
  352    HA   PRO  47           HA       PRO  47  26.526 -14.604  27.700
  353   1HB   PRO  47          2HB       PRO  47  25.709 -12.283  26.473
  354   2HB   PRO  47          1HB       PRO  47  24.845 -13.823  26.327
  355   1HG   PRO  47          2HG       PRO  47  24.119 -11.408  27.919
  356   2HG   PRO  47          1HG       PRO  47  23.068 -12.662  27.241
  357   1HD   PRO  47          2HD       PRO  47  23.876 -12.462  29.947
  358   2HD   PRO  47          1HD       PRO  47  23.108 -13.873  29.188
  359    H    LYS  48           H        LYS  48  26.509 -12.530  30.301
  360    HA   LYS  48           HA       LYS  48  29.218 -11.592  29.727
  361   1HB   LYS  48          2HB       LYS  48  26.869  -9.836  29.388
  362   2HB   LYS  48          1HB       LYS  48  28.138  -9.167  30.416
  363   1HG   LYS  48          2HG       LYS  48  29.639 -10.180  28.388
  364   2HG   LYS  48          1HG       LYS  48  28.172  -9.746  27.511
  365   1HD   LYS  48          2HD       LYS  48  28.567  -7.527  27.730
  366   2HD   LYS  48          1HD       LYS  48  29.017  -7.692  29.427
  367   1HE   LYS  48          2HE       LYS  48  31.245  -7.939  28.954
  368   2HE   LYS  48          1HE       LYS  48  30.935  -8.804  27.449
  369   1HZ   LYS  48          1HZ       LYS  48  30.277  -6.717  26.427
  370   2HZ   LYS  48          3HZ       LYS  48  30.579  -5.886  27.874
  371   3HZ   LYS  48          2HZ       LYS  48  31.861  -6.615  27.032
  372    H    ALA  49           H        ALA  49  30.315 -11.251  31.650
  373    HA   ALA  49           HA       ALA  49  28.903 -11.938  34.120
  374   1HB   ALA  49          1HB       ALA  49  31.489 -12.269  33.253
  375   2HB   ALA  49          3HB       ALA  49  31.650 -10.894  34.347
  376   3HB   ALA  49          2HB       ALA  49  30.972 -12.413  34.934
  377    H    GLY  50           H        GLY  50  27.473 -10.182  34.494
  378   1HA   GLY  50          2HA       GLY  50  28.829  -7.735  35.498
  379   2HA   GLY  50          1HA       GLY  50  27.542  -7.541  34.307
  380    H    VAL  51           H        VAL  51  26.514  -6.298  36.134
  381    HA   VAL  51           HA       VAL  51  25.162  -8.163  38.046
  382    HB   VAL  51           HB       VAL  51  26.612  -6.526  39.183
  383   1HG1  VAL  51          2HG1      VAL  51  26.361  -4.825  37.281
  384   2HG1  VAL  51          1HG1      VAL  51  24.828  -4.375  38.028
  385   3HG1  VAL  51          3HG1      VAL  51  26.337  -4.173  38.919
  386   1HG2  VAL  51          1HG2      VAL  51  23.619  -6.178  39.415
  387   2HG2  VAL  51          3HG2      VAL  51  24.693  -7.114  40.455
  388   3HG2  VAL  51          2HG2      VAL  51  24.732  -5.352  40.505
  389    H    VAL  52           H        VAL  52  23.023  -8.409  37.635
  390    HA   VAL  52           HA       VAL  52  21.565  -7.272  35.578
  391    HB   VAL  52           HB       VAL  52  20.499  -7.992  38.327
  392   1HG1  VAL  52          1HG1      VAL  52  19.227  -7.283  35.717
  393   2HG1  VAL  52          3HG1      VAL  52  18.485  -8.568  36.669
  394   3HG1  VAL  52          2HG1      VAL  52  18.674  -6.956  37.359
  395   1HG2  VAL  52          2HG2      VAL  52  21.837  -9.625  36.583
  396   2HG2  VAL  52          1HG2      VAL  52  20.597 -10.185  37.704
  397   3HG2  VAL  52          3HG2      VAL  52  20.175  -9.826  36.030
  398    H    LYS  53           H        LYS  53  20.515  -5.332  35.222
  399    HA   LYS  53           HA       LYS  53  20.760  -3.285  37.390
  400   1HB   LYS  53          2HB       LYS  53  22.040  -2.958  35.181
  401   2HB   LYS  53          1HB       LYS  53  20.461  -2.690  34.443
  402   1HG   LYS  53          2HG       LYS  53  20.016  -0.874  36.060
  403   2HG   LYS  53          1HG       LYS  53  21.607  -1.130  36.778
  404   1HD   LYS  53          2HD       LYS  53  22.730  -0.255  34.947
  405   2HD   LYS  53          1HD       LYS  53  21.432  -0.664  33.825
  406   1HE   LYS  53          2HE       LYS  53  20.949   1.561  33.966
  407   2HE   LYS  53          1HE       LYS  53  20.140   1.089  35.460
  408   1HZ   LYS  53          1HZ       LYS  53  22.319   1.472  36.592
  409   2HZ   LYS  53          3HZ       LYS  53  22.883   2.170  35.153
  410   3HZ   LYS  53          2HZ       LYS  53  21.576   2.872  35.981
  411    H    SER  54           H        SER  54  18.666  -4.503  34.783
  412    HA   SER  54           HA       SER  54  16.302  -3.792  36.366
  413   1HB   SER  54          2HB       SER  54  17.266  -1.925  34.493
  414   2HB   SER  54          1HB       SER  54  15.907  -2.719  33.702
  415    HG   SER  54           HG       SER  54  15.222  -0.957  34.976
  416    H    VAL  55           H        VAL  55  14.504  -5.029  35.737
  417    HA   VAL  55           HA       VAL  55  15.069  -7.051  33.614
  418    HB   VAL  55           HB       VAL  55  13.023  -7.161  35.851
  419   1HG1  VAL  55          2HG1      VAL  55  13.974  -9.103  33.743
  420   2HG1  VAL  55          1HG1      VAL  55  13.202  -9.658  35.228
  421   3HG1  VAL  55          3HG1      VAL  55  12.321  -8.613  34.113
  422   1HG2  VAL  55          2HG2      VAL  55  15.820  -7.386  36.021
  423   2HG2  VAL  55          1HG2      VAL  55  14.647  -7.914  37.227
  424   3HG2  VAL  55          3HG2      VAL  55  15.228  -9.047  36.007
  425    H    SER  56           H        SER  56  14.130  -6.469  31.712
  426    HA   SER  56           HA       SER  56  11.654  -4.855  31.732
  427   1HB   SER  56          2HB       SER  56  13.665  -5.659  29.656
  428   2HB   SER  56          1HB       SER  56  12.055  -5.165  29.138
  429    HG   SER  56           HG       SER  56  12.579  -3.186  29.581
  430    H    VAL  57           H        VAL  57  11.965  -7.885  32.413
  431    HA   VAL  57           HA       VAL  57   9.582  -8.697  30.828
  432    HB   VAL  57           HB       VAL  57  10.572 -10.959  30.501
  433   1HG1  VAL  57          2HG1      VAL  57  12.099  -8.583  29.402
  434   2HG1  VAL  57          1HG1      VAL  57  12.302 -10.228  28.800
  435   3HG1  VAL  57          3HG1      VAL  57  10.740  -9.422  28.652
  436   1HG2  VAL  57          1HG2      VAL  57  12.183 -10.685  32.454
  437   2HG2  VAL  57          3HG2      VAL  57  12.887 -11.375  30.992
  438   3HG2  VAL  57          2HG2      VAL  57  13.171  -9.681  31.392
  439    H    LYS  58           H        LYS  58   8.880 -11.002  31.830
  440    HA   LYS  58           HA       LYS  58   9.305 -10.978  34.772
  441   1HB   LYS  58          2HB       LYS  58   7.063  -9.811  33.673
  442   2HB   LYS  58          1HB       LYS  58   6.507 -11.453  33.994
  443   1HG   LYS  58          2HG       LYS  58   6.834 -11.264  36.287
  444   2HG   LYS  58          1HG       LYS  58   8.072 -10.020  36.111
  445   1HD   LYS  58          2HD       LYS  58   6.520  -8.316  35.837
  446   2HD   LYS  58          1HD       LYS  58   5.283  -9.405  35.207
  447   1HE   LYS  58          2HE       LYS  58   5.082 -10.419  37.484
  448   2HE   LYS  58          1HE       LYS  58   6.219  -9.212  38.085
  449   1HZ   LYS  58          1HZ       LYS  58   3.896  -8.278  36.571
  450   2HZ   LYS  58          3HZ       LYS  58   3.636  -8.821  38.157
  451   3HZ   LYS  58          2HZ       LYS  58   4.716  -7.542  37.865
  452    H    LEU  59           H        LEU  59   8.062 -13.005  35.705
  453    HA   LEU  59           HA       LEU  59   8.961 -15.301  34.103
  454   1HB   LEU  59          2HB       LEU  59   8.313 -16.620  36.109
  455   2HB   LEU  59          1HB       LEU  59   9.398 -15.290  36.516
  456    HG   LEU  59           HG       LEU  59   6.739 -14.275  36.612
  457   1HD1  LEU  59          2HD1      LEU  59   7.041 -17.060  37.575
  458   2HD1  LEU  59          1HD1      LEU  59   6.274 -15.947  38.708
  459   3HD1  LEU  59          3HD1      LEU  59   5.586 -16.184  37.102
  460   1HD2  LEU  59          1HD2      LEU  59   8.974 -14.832  38.545
  461   2HD2  LEU  59          3HD2      LEU  59   8.328 -13.280  38.012
  462   3HD2  LEU  59          2HD2      LEU  59   7.418 -14.268  39.154
  463    H    GLY  60           H        GLY  60   7.624 -16.537  32.862
  464   1HA   GLY  60          2HA       GLY  60   5.573 -17.653  32.311
  465   2HA   GLY  60          1HA       GLY  60   4.729 -16.615  33.461
  466    H    ASP  61           H        ASP  61   6.481 -14.396  32.009
  467    HA   ASP  61           HA       ASP  61   4.313 -13.524  30.280
  468   1HB   ASP  61          2HB       ASP  61   6.981 -12.456  31.103
  469   2HB   ASP  61          1HB       ASP  61   6.253 -11.810  29.632
  470    H    LYS  62           H        LYS  62   4.550 -13.128  27.955
  471    HA   LYS  62           HA       LYS  62   6.335 -15.155  26.684
  472   1HB   LYS  62          2HB       LYS  62   3.939 -13.778  25.445
  473   2HB   LYS  62          1HB       LYS  62   4.778 -15.212  24.853
  474   1HG   LYS  62          2HG       LYS  62   3.811 -16.598  26.419
  475   2HG   LYS  62          1HG       LYS  62   3.676 -15.315  27.623
  476   1HD   LYS  62          2HD       LYS  62   1.443 -15.696  26.946
  477   2HD   LYS  62          1HD       LYS  62   1.929 -14.268  26.031
  478   1HE   LYS  62          2HE       LYS  62   2.484 -15.711  24.095
  479   2HE   LYS  62          1HE       LYS  62   1.950 -17.123  25.007
  480   1HZ   LYS  62          2HZ       LYS  62  -0.128 -15.405  25.246
  481   2HZ   LYS  62          1HZ       LYS  62   0.396 -15.123  23.655
  482   3HZ   LYS  62          3HZ       LYS  62  -0.039 -16.690  24.138
  483    H    LEU  63           H        LEU  63   7.723 -14.518  25.009
  484    HA   LEU  63           HA       LEU  63   7.706 -11.648  24.227
  485   1HB   LEU  63          2HB       LEU  63  10.071 -13.159  25.372
  486   2HB   LEU  63          1HB       LEU  63  10.217 -11.622  24.517
  487    HG   LEU  63           HG       LEU  63   8.168 -11.655  26.643
  488   1HD1  LEU  63          2HD1      LEU  63  11.042 -12.301  27.167
  489   2HD1  LEU  63          1HD1      LEU  63  10.223 -11.200  28.276
  490   3HD1  LEU  63          3HD1      LEU  63   9.599 -12.832  28.031
  491   1HD2  LEU  63          2HD2      LEU  63   9.712  -9.801  25.172
  492   2HD2  LEU  63          1HD2      LEU  63   8.555  -9.441  26.453
  493   3HD2  LEU  63          3HD2      LEU  63  10.260  -9.665  26.842
  494    H    LYS  64           H        LYS  64   8.396 -11.321  22.105
  495    HA   LYS  64           HA       LYS  64   8.862 -13.801  20.531
  496   1HB   LYS  64          2HB       LYS  64   7.198 -11.665  20.068
  497   2HB   LYS  64          1HB       LYS  64   8.602 -11.245  19.086
  498   1HG   LYS  64          2HG       LYS  64   8.507 -13.390  17.942
  499   2HG   LYS  64          1HG       LYS  64   7.199 -13.930  18.995
  500   1HD   LYS  64          2HD       LYS  64   5.636 -12.832  17.787
  501   2HD   LYS  64          1HD       LYS  64   6.615 -11.367  17.712
  502   1HE   LYS  64          2HE       LYS  64   7.790 -12.106  15.802
  503   2HE   LYS  64          1HE       LYS  64   7.307 -13.784  16.047
  504   1HZ   LYS  64          2HZ       LYS  64   5.231 -11.753  15.620
  505   2HZ   LYS  64          1HZ       LYS  64   6.114 -12.314  14.281
  506   3HZ   LYS  64          3HZ       LYS  64   5.223 -13.406  15.225
  507    H    GLU  65           H        GLU  65  10.753 -14.098  19.351
  508    HA   GLU  65           HA       GLU  65  13.189 -13.138  20.171
  509   1HB   GLU  65          2HB       GLU  65  14.100 -13.769  18.013
  510   2HB   GLU  65          1HB       GLU  65  12.824 -14.913  18.430
  511   1HG   GLU  65          2HG       GLU  65  11.269 -13.268  17.119
  512   2HG   GLU  65          1HG       GLU  65  12.775 -12.689  16.406
  513    H    GLY  66           H        GLY  66  14.428 -11.293  19.852
  514   1HA   GLY  66          2HA       GLY  66  15.013  -9.253  18.670
  515   2HA   GLY  66          1HA       GLY  66  13.383  -9.216  17.995
  516    H    ASP  67           H        ASP  67  12.523  -9.983  20.908
  517    HA   ASP  67           HA       ASP  67  12.094  -7.193  21.731
  518   1HB   ASP  67          2HB       ASP  67  11.105  -9.870  22.706
  519   2HB   ASP  67          1HB       ASP  67  10.850  -8.408  23.659
  520    H    ALA  68           H        ALA  68  13.034  -6.221  23.527
  521    HA   ALA  68           HA       ALA  68  15.561  -7.195  24.445
  522   1HB   ALA  68          1HB       ALA  68  13.681  -5.061  25.470
  523   2HB   ALA  68          3HB       ALA  68  15.214  -5.413  26.268
  524   3HB   ALA  68          2HB       ALA  68  15.199  -4.849  24.597
  525    H    ILE  69           H        ILE  69  16.129  -8.081  26.509
  526    HA   ILE  69           HA       ILE  69  13.835  -9.394  27.913
  527    HB   ILE  69           HB       ILE  69  16.718 -10.323  27.733
  528   1HG1  ILE  69          2HG1      ILE  69  15.384 -10.430  25.585
  529   2HG1  ILE  69          1HG1      ILE  69  15.919 -12.000  26.185
  530   1HG2  ILE  69          1HG2      ILE  69  15.455 -10.969  29.801
  531   2HG2  ILE  69          3HG2      ILE  69  14.247 -11.740  28.774
  532   3HG2  ILE  69          2HG2      ILE  69  15.902 -12.350  28.799
  533   1HD1  ILE  69          2HD1      ILE  69  13.391 -11.363  27.389
  534   2HD1  ILE  69          1HD1      ILE  69  13.257 -11.164  25.641
  535   3HD1  ILE  69          3HD1      ILE  69  13.788 -12.705  26.315
  536    H    ILE  70           H        ILE  70  17.249  -8.609  28.677
  537    HA   ILE  70           HA       ILE  70  16.293  -7.087  31.044
  538    HB   ILE  70           HB       ILE  70  18.107  -8.276  32.401
  539   1HG1  ILE  70          2HG1      ILE  70  17.848 -10.672  30.720
  540   2HG1  ILE  70          1HG1      ILE  70  18.740  -9.367  29.938
  541   1HG2  ILE  70          3HG2      ILE  70  15.583  -8.699  32.484
  542   2HG2  ILE  70          2HG2      ILE  70  15.886 -10.097  31.452
  543   3HG2  ILE  70          1HG2      ILE  70  16.608 -10.015  33.058
  544   1HD1  ILE  70          2HD1      ILE  70  19.356 -10.109  32.787
  545   2HD1  ILE  70          1HD1      ILE  70  20.041 -11.050  31.461
  546   3HD1  ILE  70          3HD1      ILE  70  20.395  -9.327  31.595
  547    H    GLU  71           H        GLU  71  18.408  -6.127  32.159
  548    HA   GLU  71           HA       GLU  71  20.315  -5.319  30.003
  549   1HB   GLU  71          2HB       GLU  71  18.476  -3.662  31.545
  550   2HB   GLU  71          1HB       GLU  71  20.150  -3.143  31.749
  551   1HG   GLU  71          2HG       GLU  71  20.406  -3.168  29.256
  552   2HG   GLU  71          1HG       GLU  71  18.684  -3.524  29.124
  553    H    LEU  72           H        LEU  72  22.147  -6.374  30.692
  554    HA   LEU  72           HA       LEU  72  22.792  -6.454  33.574
  555   1HB   LEU  72          2HB       LEU  72  23.236  -8.503  32.423
  556   2HB   LEU  72          1HB       LEU  72  24.074  -7.666  31.115
  557    HG   LEU  72           HG       LEU  72  25.163  -7.208  33.833
  558   1HD1  LEU  72          2HD1      LEU  72  24.742  -9.895  32.753
  559   2HD1  LEU  72          1HD1      LEU  72  26.444  -9.551  33.064
  560   3HD1  LEU  72          3HD1      LEU  72  25.262  -9.404  34.365
  561   1HD2  LEU  72          1HD2      LEU  72  25.945  -6.868  31.151
  562   2HD2  LEU  72          3HD2      LEU  72  26.940  -6.597  32.582
  563   3HD2  LEU  72          2HD2      LEU  72  26.970  -8.163  31.771
  564    H    GLU  73           H        GLU  73  24.563  -5.370  34.485
  565    HA   GLU  73           HA       GLU  73  25.804  -3.290  32.730
  566   1HB   GLU  73          2HB       GLU  73  24.340  -2.605  34.746
  567   2HB   GLU  73          1HB       GLU  73  25.678  -3.176  35.744
  568   1HG   GLU  73          2HG       GLU  73  27.170  -1.563  34.875
  569   2HG   GLU  73          1HG       GLU  73  26.135  -1.229  33.486
  570    HA   PRO  74           HA       PRO  74  29.295  -5.999  33.762
  571   1HB   PRO  74          2HB       PRO  74  30.584  -5.529  31.379
  572   2HB   PRO  74          1HB       PRO  74  29.337  -6.770  31.589
  573   1HG   PRO  74          2HG       PRO  74  29.142  -4.125  30.224
  574   2HG   PRO  74          1HG       PRO  74  28.212  -5.606  29.939
  575   1HD   PRO  74          2HD       PRO  74  27.315  -3.340  31.378
  576   2HD   PRO  74          1HD       PRO  74  26.547  -4.943  31.369
  577    H    ALA  75           H        ALA  75  29.721  -4.163  35.346
  578    HA   ALA  75           HA       ALA  75  30.905  -1.711  34.803
  579   1HB   ALA  75          3HB       ALA  75  31.178  -3.684  37.024
  580   2HB   ALA  75          2HB       ALA  75  32.366  -2.383  36.950
  581   3HB   ALA  75          1HB       ALA  75  30.649  -2.002  37.074
  582    H    ALA  76           H        ALA  76  32.327  -1.641  33.054
  583    HA   ALA  76           HA       ALA  76  34.582  -3.528  32.922
  584   1HB   ALA  76          1HB       ALA  76  33.491  -1.357  31.165
  585   2HB   ALA  76          3HB       ALA  76  35.165  -1.867  30.945
  586   3HB   ALA  76          2HB       ALA  76  33.857  -3.036  30.768
  587    H    GLY  77           H        GLY  77  34.991  -2.380  35.251
  588   1HA   GLY  77          2HA       GLY  77  36.892  -1.388  36.309
  589   2HA   GLY  77          1HA       GLY  77  37.317  -0.627  34.775
  590    H    ALA  78           H        ALA  78  35.506   1.007  34.026
  591    HA   ALA  78           HA       ALA  78  34.642   3.151  34.473
  592   1HB   ALA  78          1HB       ALA  78  33.420   1.477  36.683
  593   2HB   ALA  78          3HB       ALA  78  32.927   3.134  36.332
  594   3HB   ALA  78          2HB       ALA  78  32.702   1.871  35.121
  595    H    ARG  79           HN       ARG  79  34.549   2.421  37.893
  596    HA   ARG  79           HA       ARG  79  35.602   3.510  39.688
  597   1HB   ARG  79          2HB       ARG  79  37.489   2.137  39.112
  598   2HB   ARG  79          1HB       ARG  79  37.892   3.166  37.737
  599   1HG   ARG  79          2HG       ARG  79  38.980   4.674  39.036
  600   2HG   ARG  79          1HG       ARG  79  37.741   4.617  40.290
  601   1HD   ARG  79          2HD       ARG  79  39.483   2.215  39.962
  602   2HD   ARG  79          1HD       ARG  79  40.195   3.645  40.709
  603    HE   ARG  79           HE       ARG  79  39.041   2.940  42.632
  604   1HH1  ARG  79          1HH2      ARG  79  36.507   4.138  41.955
  605   2HH1  ARG  79          2HH2      ARG  79  35.415   2.798  41.850
  606   1HH2  ARG  79          1HH1      ARG  79  37.930   0.429  41.563
  607   2HH2  ARG  79          2HH1      ARG  79  36.220   0.698  41.629
   
  No H/Q in entry =         607