*HEADER   GLYCOLYSIS                              20-FEB-92   1BBL    
*COMPND   E3-BINDING DOMAIN OF THE DIHYDROLIPOAMIDE                   
*COMPND  2 SUCCINYLTRANSFERASE (E.C.2.3.1.61) CORE FROM THE           
*COMPND  3 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX OF        
*COMPND  4 (ESCHERICHIA $COLI) (/NMR$, MINIMIZED AVERAGE STRUCTURE)   
*SOURCE   SYNTHETIC PEPTIDE COMPRISING THE E3-BINDING DOMAIN OF THE   
*SOURCE  2 DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE CORE FROM THE         
*SOURCE  3 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX OF        
*SOURCE  4 (ESCHERICHIA $COLI)                                        
*REVDAT  1   15-JUL-93 1BBL    0

REMARK Experimental restraints used in the 3D NMR solution structure 
REMARK determination of the E3-binding domain
REMARK of the dihydrolipoamide succinyltransferase core from the
REMARK 2-oxoglutarate dehydrogenase multienzyme complex of E. coli
REMARK
REMARK Authors: G.M. Clore, Mark A. Robien and A.M. Gronenborn
REMARK
REMARK References
REMARK
REMARK 1.  Robien, M.A., Clore, G.M., Omichinski, J.G., Perham, R.N.
REMARK     Appella, E., Sakaguchi, K. and Gronenborn, A.M. (1992)
REMARK     Three-dimensional solution structure of the E3-binding domain
REMARK     of the dihydrolipoamide succinyltransferase core from the
REMARK     2-oxoglutarate dehydrogenase multienzyme complex of E. coli
REMARK     Biochemistry in press
REMARK
REMARK
REMARK    Details of the structure determination and all structural
REMARK    statistics are given in ref. 1 (i.e. agreement with experimental
REMARK    restraints, deviations from ideality for bond lengths, angles,
REMARK    planes and chirality, non-bonded contacts, atomic rms differences
REMARK    between the calculated structures).
REMARK    The structures are based on 630 interproton distance restraints
REMARK    derived from NOE measurements; and 46 phi and 35 psi backbone 
REMARK    torsion angle restraints and 20 chi1 side chain torsion angle 
REMARK    restraints derived from coupling constants and NOE data. The 
REMARK    latter are obtained using
REMARK    the conformational grid search program STEREOSEARCH [Nilges, M.,
REMARK    Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822
REMARK    The method used to determine the structures
REMARK    is the hybrid metric matrix distance geometry-dynamical simulated
REMARK    annealing method  [Nilges, M., Clore, G.M. & Gronenborn, A.M.
REMARK    FEBS Lett. 229, 317-324 (1988)].
REMARK
REMARK
REMARK    A total of 56 structures were calculated. The coordinates
REMARK    are given in e2o_brookhaven.pdb
REMARK
REMARK
REMARK   NOE approximate interproton distance restraints are listed in (A)
REMARK   and torsion angle restraints in (B).
REMARK

A. NOE interproton distance restraints

The restraints are represented by square-well potentials with the upper (u)
and lower (l) limits given  by u=i+k and l=i-j where the numbers are
entered in the order i,j,k. [Clore et al. (1986) EMBO J. 5, 2729-2735]

The NOEs are classified into three distance ranges corresponding to
strong, medium and weak NOEs.  These are 1.8-2.7 A, 1.8-3.3 A and 1.8-5.0 A,
respectively.  Appropriate corrections to the upper limits for distances
involving methyl, methylene and Tyr and Phe aromatic ring protons, to account
for centre averaging, are carried out as described by Wuthrich et al. 
[J. Mol. Biol. 169, 949-961 (1983)].  In addition, an extra 0.5 A is added
to the upper limits of distances involving methyl protons [Clore et al.
(1983) Biochemistry 26, 8012-8023; Wagner et al. (1987) 
J. Mol. Biol. 196, 611-640].

The atom notation follows standard PDB format.  The # indicates a single
wild card, and the * a full wild card. e.g. For Leu, HD* representes all the
methyl protons; for a normal methylene beta proton, HB# represents the 
two protons.  In these cases, the distances are calculated as centre 
 averages.

Note that the hard sphere van der Waals repulsion term ensures that
the minimum lower limit for all distances is the sum of the relevant
hard sphere atom radii.

(i) Intraresidue restraints

!! residue 1 TYR                                                    
assi (resi  1 and name HA   ) (resi  1 and name HB1 ) 3.0 1.2 0.3           
assi (resi  1 and name HA   ) (resi  1 and name HB2 ) 3.0 1.2 0.3           
assi (resi  1 and name HA   ) (resi  1 and name HD# ) 4.0 2.2 3.0           
assi (resi  1 and name HB1  ) (resi  1 and name HD# ) 3.0 1.2 2.3          
assi (resi  1 and name HB2  ) (resi  1 and name HD# ) 3.0 1.2 2.3          
                                                                      
!! residue 2 ALA                                                     
assi (resi  2 and name HN   ) (resi  2 and name HA  ) 4.0 2.2 1.0          
assi (resi  2 and name HN   ) (resi  2 and name HB# ) 3.0 1.2 1.8          
assi (resi  2 and name HA   ) (resi  2 and name HB# ) 3.0 1.2 1.8          
                                                                      
!! residue 3 SER                                                     
assi (resi  3 and name HN   ) (resi  3 and name HA  ) 4.0 2.2 1.0          
assi (resi  3 and name HN   ) (resi  3 and name HB# ) 3.0 1.2 1.3          
assi (resi  3 and name HA   ) (resi  3 and name HB1 ) 4.0 2.2 1.0          
assi (resi  3 and name HA   ) (resi  3 and name HB2 ) 4.0 2.2 1.0          
                                                                 
!! residue 4 LEU                                                  
assi (resi  4 and name HN   ) (resi  4 and name HA   ) 4.0 2.2 1.0          
assi (resi  4 and name HN   ) (resi  4 and name HB#  ) 3.0 1.2 1.3          
assi (resi  4 and name HN   ) (resi  4 and name HD1# ) 5.0 2.5 2.5          
assi (resi  4 and name HN   ) (resi  4 and name HD2# ) 5.0 2.5 2.5          
assi (resi  4 and name HA   ) (resi  4 and name HB#  ) 3.0 1.2 1.3          
assi (resi  4 and name HA   ) (resi  4 and name HD*  ) 3.0 1.2 2.7          
assi (resi  4 and name HB#  ) (resi  4 and name HD1# ) 3.0 1.2 2.8          
assi (resi  4 and name HB#  ) (resi  4 and name HD2# ) 3.0 1.2 2.8          
                                                                      
!! residue 5 GLU                                                             
assi (resi  5 and name HN   ) (resi  5 and name HA   ) 4.0 2.2 1.0          
assi (resi  5 and name HN   ) (resi  5 and name HB#  ) 3.0 1.2 1.3          
assi (resi  5 and name HN   ) (resi  5 and name HG#  ) 4.0 2.2 2.0          
assi (resi  5 and name HA   ) (resi  5 and name HB#  ) 3.0 1.2 1.3          
assi (resi  5 and name HA   ) (resi  5 and name HG#  ) 3.0 1.2 1.3          
                                                                      
!! residue 6 GLU                                                             
assi (resi  6 and name HN   ) (resi  6 and name HA   ) 3.0 1.2 0.3          
assi (resi  6 and name HN   ) (resi  6 and name HB#  ) 3.0 1.2 1.3          
assi (resi  6 and name HN   ) (resi  6 and name HG#  ) 4.0 2.2 2.0          
assi (resi  6 and name HA   ) (resi  6 and name HB#  ) 3.0 1.2 1.3          
assi (resi  6 and name HA   ) (resi  6 and name HG#  ) 3.0 1.2 1.3          
                                                                      
!! residue 7 GLN                                                             
assi (resi  7 and name HN   ) (resi  7 and name HA   ) 4.0 2.2 1.0          
assi (resi  7 and name HN   ) (resi  7 and name HB#  ) 3.0 1.2 1.3          
assi (resi  7 and name HN   ) (resi  7 and name HG#  ) 4.0 2.2 2.0          
assi (resi  7 and name HA   ) (resi  7 and name HB1  ) 3.0 1.2 0.3          
assi (resi  7 and name HA   ) (resi  7 and name HB2  ) 3.0 1.2 0.3          
assi (resi  7 and name HA   ) (resi  7 and name HG#  ) 4.0 2.2 2.0          
assi (resi  7 and name HG#  ) (resi  7 and name HE21 ) 4.0 2.2 1.0          
                                                                      
!! residue 8 ASN                                                          
assi (resi  8 and name HN   ) (resi  8 and name HA    ) 4.0 2.2 1.0           
assi (resi  8 and name HN   ) (resi  8 and name HB#   ) 3.0 1.2 1.3          
assi (resi  8 and name HN   ) (resi  8 and name HD2#  ) 4.0 2.2 2.0          
assi (resi  8 and name HA   ) (resi  8 and name HB1   ) 3.0 1.2 0.3          
assi (resi  8 and name HA   ) (resi  8 and name HB2   ) 3.0 1.2 0.3          
assi (resi  8 and name HB1  ) (resi  8 and name HD21  ) 4.0 2.2 1.0          
assi (resi  8 and name HB2  ) (resi  8 and name HD21  ) 4.0 2.2 1.0          
                                                                      
!! residue 9 ASN                                                          
assi (resi  9 and name HN   ) (resi  9 and name HA    ) 3.0 1.2 0.3          
assi (resi  9 and name HN   ) (resi  9 and name HB#   ) 3.0 1.2 1.3          
assi (resi  9 and name HN   ) (resi  9 and name HD2#  ) 4.0 2.2 2.0          
assi (resi  9 and name HA   ) (resi  9 and name HB1   ) 3.0 1.2 0.3          
assi (resi  9 and name HA   ) (resi  9 and name HB2   ) 3.0 1.2 0.3          
assi (resi  9 and name HB1  ) (resi  9 and name HD21  ) 4.0 2.2 1.0          
assi (resi  9 and name HB2  ) (resi  9 and name HD21  ) 4.0 2.2 1.0          
                                                                      
!! residue 10 ASP                                                            
assi (resi 10 and name HN   ) (resi 10 and name HA    ) 3.0 1.2 0.3          
assi (resi 10 and name HN   ) (resi 10 and name HB#   ) 3.0 1.2 1.3          
assi (resi 10 and name HA   ) (resi 10 and name HB#   ) 3.0 1.2 1.3          
                                                                      
!! residue 11 ALA                                                     
assi (resi 11 and name HN   ) (resi 11 and name HA    ) 3.0 1.2 0.3          
assi (resi 11 and name HN   ) (resi 11 and name HB#   ) 3.0 1.2 1.8          
assi (resi 11 and name HA   ) (resi 11 and name HB#   ) 3.0 1.2 1.8          

!! residue 12 LEU                                                  
assi (resi 12 and name HN   ) (resi 12 and name HA    ) 4.0 2.2 1.0          
assi (resi 12 and name HN   ) (resi 12 and name HB1   ) 4.0 2.2 1.0          
assi (resi 12 and name HN   ) (resi 12 and name HB2   ) 3.0 1.2 0.3          
assi (resi 12 and name HN   ) (resi 12 and name HG    ) 4.0 2.2 1.0          
assi (resi 12 and name HN   ) (resi 12 and name HD*   ) 4.0 2.2 3.4          
assi (resi 12 and name HA   ) (resi 12 and name HB1   ) 3.0 1.2 0.3          
assi (resi 12 and name HA   ) (resi 12 and name HB2   ) 3.0 1.2 0.3          
assi (resi 12 and name HA   ) (resi 12 and name HG    ) 4.0 2.2 1.0          
assi (resi 12 and name HA   ) (resi 12 and name HD*   ) 3.0 1.2 2.7          
                                                                      
!! residue 13 SER                                                     
assi (resi 13 and name HN   ) (resi 13 and name HA    ) 4.0 2.2 1.0          
assi (resi 13 and name HN   ) (resi 13 and name HB#   ) 3.0 1.2 1.3          
assi (resi 13 and name HA   ) (resi 13 and name HB1   ) 3.0 1.2 0.3          
assi (resi 13 and name HA   ) (resi 13 and name HB2   ) 3.0 1.2 0.3          
                                                                      
!! residue 14 PRO                                                         
assi (resi 14 and name HA   ) (resi 14 and name HB1   ) 3.0 1.2 0.3          
assi (resi 14 and name HA   ) (resi 14 and name HG#   ) 4.0 2.2 2.0          
assi (resi 14 and name HB1  ) (resi 14 and name HD#   ) 4.0 2.2 2.0          
                                                                         
!! residue 15 ALA                                                     
assi (resi 15 and name HN   ) (resi 15 and name HA    ) 3.0 1.2 0.3          
assi (resi 15 and name HN   ) (resi 15 and name HB#   ) 3.0 1.2 1.8          
assi (resi 15 and name HA   ) (resi 15 and name HB#   ) 3.0 1.2 1.8          
                                                                      
!! residue 16 ILEU                                               
assi (resi 16 and name HN   ) (resi 16 and name HA    ) 4.0 2.2 1.0          
assi (resi 16 and name HN   ) (resi 16 and name HB    ) 2.5 0.7 0.3          
assi (resi 16 and name HN   ) (resi 16 and name HG11  ) 4.0 2.2 1.0          
assi (resi 16 and name HN   ) (resi 16 and name HG12  ) 4.0 2.2 1.0          
assi (resi 16 and name HN   ) (resi 16 and name HG2#  ) 4.0 2.2 2.5          
assi (resi 16 and name HN   ) (resi 16 and name HD#   ) 4.0 2.2 2.5          
assi (resi 16 and name HA   ) (resi 16 and name HB    ) 3.0 1.2 0.3          
assi (resi 16 and name HA   ) (resi 16 and name HG11  ) 3.0 1.2 0.3          
assi (resi 16 and name HA   ) (resi 16 and name HG12  ) 4.0 2.2 1.0          
assi (resi 16 and name HA   ) (resi 16 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 16 and name HA   ) (resi 16 and name HD#   ) 3.0 1.2 1.8          
assi (resi 16 and name HB   ) (resi 16 and name HD#   ) 3.0 1.2 1.8          
                                                                       
!! residue 17 ARG                                                               
assi (resi 17 and name HN   ) (resi 17 and name HA    ) 4.0 2.2 2.0          
assi (resi 17 and name HN   ) (resi 17 and name HB1   ) 4.0 2.2 1.0          
assi (resi 17 and name HN   ) (resi 17 and name HB2   ) 3.0 1.2 0.3          
assi (resi 17 and name HN   ) (resi 17 and name HG#   ) 4.0 2.2 2.0          
assi (resi 17 and name HA   ) (resi 17 and name HB1   ) 3.0 1.2 0.3          
assi (resi 17 and name HA   ) (resi 17 and name HB2   ) 3.0 1.2 0.3          
assi (resi 17 and name HA   ) (resi 17 and name HG#   ) 3.0 1.2 1.3          
assi (resi 17 and name HA   ) (resi 17 and name HD1   ) 5.0 2.5 1.0          
assi (resi 17 and name HA   ) (resi 17 and name HD2   ) 5.0 2.5 1.0          
assi (resi 17 and name HB1  ) (resi 17 and name HD1   ) 4.0 2.2 1.0          
assi (resi 17 and name HB2  ) (resi 17 and name HD1   ) 4.0 2.2 1.0          
assi (resi 17 and name HB1  ) (resi 17 and name HD2   ) 4.0 2.2 1.0          
assi (resi 17 and name HB2  ) (resi 17 and name HD2   ) 4.0 2.2 1.0          
assi (resi 17 and name HB2  ) (resi 17 and name HE    ) 4.0 2.2 1.0          
assi (resi 17 and name HG#  ) (resi 17 and name HE    ) 5.0 2.5 2.0          
                                                                      
!! residue 18 ARG                                                               
assi (resi 18 and name HN   ) (resi 18 and name HA    ) 3.0 1.2 0.3          
assi (resi 18 and name HN   ) (resi 18 and name HB1   ) 4.0 2.2 1.0          
assi (resi 18 and name HN   ) (resi 18 and name HB2   ) 3.0 1.2 0.3          
assi (resi 18 and name HN   ) (resi 18 and name HG#   ) 4.0 2.2 2.0          
assi (resi 18 and name HA   ) (resi 18 and name HB1   ) 3.0 1.2 0.3          
assi (resi 18 and name HA   ) (resi 18 and name HB2   ) 3.0 1.2 0.3          
assi (resi 18 and name HA   ) (resi 18 and name HD#   ) 4.0 2.2 2.0          
assi (resi 18 and name HB2  ) (resi 18 and name HD#   ) 3.0 1.2 1.3          
assi (resi 18 and name HB1  ) (resi 18 and name HD#   ) 4.0 2.2 2.0          
                                                                      
!! residue 19 LEU                                                  
assi (resi 19 and name HN   ) (resi 19 and name HA    ) 3.0 1.2 0.3          
assi (resi 19 and name HN   ) (resi 19 and name HB1   ) 3.0 1.2 0.3          
assi (resi 19 and name HN   ) (resi 19 and name HB2   ) 3.0 1.2 0.3          
assi (resi 19 and name HN   ) (resi 19 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 19 and name HA   ) (resi 19 and name HB1   ) 3.0 1.2 0.3          
assi (resi 19 and name HA   ) (resi 19 and name HB2   ) 3.0 1.2 0.3          
assi (resi 19 and name HA   ) (resi 19 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 19 and name HA   ) (resi 19 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 19 and name HB1  ) (resi 19 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 19 and name HB1  ) (resi 19 and name HD2#  ) 3.0 1.2 1.8          
assi (resi 19 and name HB2  ) (resi 19 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 19 and name HB2  ) (resi 19 and name HD2#  ) 3.0 1.2 1.8          
                                                                      
!! residue 20 LEU                                                  
assi (resi 20 and name HN   ) (resi 20 and name HA    ) 4.0 2.2 1.0          
assi (resi 20 and name HN   ) (resi 20 and name HB#   ) 3.0 1.2 1.3          
assi (resi 20 and name HN   ) (resi 20 and name HG    ) 4.0 2.2 1.0          
assi (resi 20 and name HN   ) (resi 20 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 20 and name HN   ) (resi 20 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 20 and name HA   ) (resi 20 and name HB1   ) 4.0 2.2 1.0          
assi (resi 20 and name HA   ) (resi 20 and name HB2   ) 4.0 2.2 1.0          
assi (resi 20 and name HA   ) (resi 20 and name HG    ) 4.0 2.2 1.0          
assi (resi 20 and name HA   ) (resi 20 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 20 and name HA   ) (resi 20 and name HD2#  ) 3.0 1.2 1.8          
assi (resi 20 and name HB#  ) (resi 20 and name HD1#  ) 4.0 2.2 3.5          
assi (resi 20 and name HB#  ) (resi 20 and name HD2#  ) 4.0 2.2 3.5          
                                                                      
!! residue 21 ALA                                                     
assi (resi 21 and name HN   ) (resi 21 and name HA    ) 3.0 1.2 0.3          
assi (resi 21 and name HN   ) (resi 21 and name HB#   ) 3.0 1.2 1.8          
assi (resi 21 and name HA   ) (resi 21 and name HB#   ) 3.0 1.2 1.8          
                                                                      
!! residue 22 GLU                                                             
assi (resi 22 and name HN   ) (resi 22 and name HA    ) 3.0 1.2 0.3          
assi (resi 22 and name HN   ) (resi 22 and name HB1   ) 3.0 1.2 0.3          
assi (resi 22 and name HN   ) (resi 22 and name HB2   ) 4.0 2.2 1.0          
assi (resi 22 and name HN   ) (resi 22 and name HG#   ) 4.0 2.2 2.0          
assi (resi 22 and name HA   ) (resi 22 and name HB1   ) 3.0 1.2 0.3          
assi (resi 22 and name HA   ) (resi 22 and name HB2   ) 3.0 1.2 0.3          
assi (resi 22 and name HA   ) (resi 22 and name HG#   ) 3.0 1.2 1.3          
                                                                      
!! residue 23 HIS                                                   
assi (resi 23 and name HN   ) (resi 23 and name HA    ) 4.0 2.2 1.0          
assi (resi 23 and name HN   ) (resi 23 and name HB1   ) 4.0 2.2 1.0          
assi (resi 23 and name HN   ) (resi 23 and name HB2   ) 3.0 1.2 0.3          
assi (resi 23 and name HN   ) (resi 23 and name HD2   ) 4.0 2.2 1.0          
assi (resi 23 and name HA   ) (resi 23 and name HB1   ) 2.5 0.7 0.3          
assi (resi 23 and name HA   ) (resi 23 and name HB2   ) 3.0 1.2 0.3          
assi (resi 23 and name HA   ) (resi 23 and name HD2   ) 4.0 2.2 1.0          
assi (resi 23 and name HB1  ) (resi 23 and name HD2   ) 4.0 2.2 1.0          
assi (resi 23 and name HB2  ) (resi 23 and name HD2   ) 4.0 2.2 1.0          
assi (resi 23 and name HA   ) (resi 23 and name HE1   ) 5.0 2.5 1.0          
assi (resi 23 and name HB1  ) (resi 23 and name HE1   ) 5.0 2.5 1.0          
                                                                      
!! residue 24 ASN                                                          
assi (resi 24 and name HN   ) (resi 24 and name HA    ) 2.5 0.7 0.3          
assi (resi 24 and name HN   ) (resi 24 and name HB1   ) 4.0 2.2 1.0          
assi (resi 24 and name HN   ) (resi 24 and name HB2   ) 4.0 2.2 1.0          
assi (resi 24 and name HA   ) (resi 24 and name HB1   ) 3.0 1.2 0.3          
assi (resi 24 and name HA   ) (resi 24 and name HB2   ) 3.0 1.2 0.3          
assi (resi 24 and name HB1  ) (resi 24 and name HD21  ) 4.0 2.2 1.0          
assi (resi 24 and name HB2  ) (resi 24 and name HD21  ) 4.0 2.2 1.0          
                                                                      
!! residue 25 LEU                                                  
assi (resi 25 and name HN   ) (resi 25 and name HA    ) 4.0 2.2 1.0          
assi (resi 25 and name HN   ) (resi 25 and name HB1   ) 4.0 2.2 1.0          
assi (resi 25 and name HN   ) (resi 25 and name HB2   ) 3.0 1.2 0.3          
assi (resi 25 and name HN   ) (resi 25 and name HG    ) 4.0 2.2 1.0          
assi (resi 25 and name HN   ) (resi 25 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 25 and name HN   ) (resi 25 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 25 and name HA   ) (resi 25 and name HB1   ) 3.0 1.2 1.3          
assi (resi 25 and name HA   ) (resi 25 and name HB2   ) 3.0 1.2 1.3          
assi (resi 25 and name HA   ) (resi 25 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 25 and name HA   ) (resi 25 and name HD2#  ) 3.0 1.2 1.8          
assi (resi 25 and name HB2  ) (resi 25 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 25 and name HB2  ) (resi 25 and name HD2#  ) 3.0 1.2 1.8          
assi (resi 25 and name HB1  ) (resi 25 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 25 and name HB1  ) (resi 25 and name HD2#  ) 3.0 1.2 1.8          
                                                                      
!! residue 26 ASP                                                            
assi (resi 26 and name HN   ) (resi 26 and name HA    ) 4.0 2.2 1.0          
assi (resi 26 and name HN   ) (resi 26 and name HB1   ) 4.0 2.2 1.0          
assi (resi 26 and name HN   ) (resi 26 and name HB2   ) 4.0 2.2 1.0          
assi (resi 26 and name HA   ) (resi 26 and name HB1   ) 3.0 1.2 0.3          
assi (resi 26 and name HA   ) (resi 26 and name HB2   ) 3.0 1.2 0.3          
                                                                      
!! residue 27 ALA                                                     
assi (resi 27 and name HN   ) (resi 27 and name HA    ) 4.0 2.2 1.0          
assi (resi 27 and name HN   ) (resi 27 and name HB#   ) 3.0 1.2 1.8          
assi (resi 27 and name HA   ) (resi 27 and name HB#   ) 3.0 1.2 1.8          
                                                                      
!! residue 28 SER                                                     
assi (resi 28 and name HN   ) (resi 28 and name HA    ) 4.0 2.2 1.0          
assi (resi 28 and name HN   ) (resi 28 and name HB#   ) 3.0 1.2 1.3          
assi (resi 28 and name HA   ) (resi 28 and name HB1   ) 3.0 1.2 0.3          
assi (resi 28 and name HA   ) (resi 28 and name HB2   ) 3.0 1.2 0.3          
                                                                      
!! residue 29 ALA                                                     
assi (resi 29 and name HN   ) (resi 29 and name HA    ) 4.0 2.2 1.0          
assi (resi 29 and name HN   ) (resi 29 and name HB#   ) 3.0 1.2 1.8          
assi (resi 29 and name HA   ) (resi 29 and name HB#   ) 3.0 1.2 1.8          
                                                                      
!! residue 30 ILE                                                      
assi (resi 30 and name HN   ) (resi 30 and name HA    ) 4.0 2.2 1.0          
assi (resi 30 and name HN   ) (resi 30 and name HB    ) 3.0 1.2 0.3          
assi (resi 30 and name HN   ) (resi 30 and name HG11  ) 4.0 2.2 1.0          
assi (resi 30 and name HN   ) (resi 30 and name HG12  ) 4.0 2.2 1.0          
assi (resi 30 and name HN   ) (resi 30 and name HG2#  ) 4.0 2.2 2.5          
assi (resi 30 and name HA   ) (resi 30 and name HB    ) 4.0 2.2 1.0          
assi (resi 30 and name HA   ) (resi 30 and name HG11  ) 4.0 2.2 1.0          
assi (resi 30 and name HA   ) (resi 30 and name HG12  ) 3.0 1.2 0.3          
assi (resi 30 and name HA   ) (resi 30 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 30 and name HA   ) (resi 30 and name HD#   ) 4.0 2.2 2.5          
assi (resi 30 and name HB   ) (resi 30 and name HD#   ) 4.0 2.2 2.5          
                                                                        
!! residue 31 LYS                                                         
assi (resi 31 and name HN   ) (resi 31 and name HA    ) 4.0 2.2 1.0          
assi (resi 31 and name HN   ) (resi 31 and name HB#   ) 3.0 1.2 1.3          
assi (resi 31 and name HA   ) (resi 31 and name HB#   ) 3.0 1.2 1.3          
                                                                                
!! residue 32 GLY                                                      
assi (resi 32 and name HN   ) (resi 32 and name HA#   ) 2.5 0.7 1.3          
                                                                      
!! residue 33 THR                                                         
assi (resi 33 and name HN   ) (resi 33 and name HG2#  ) 4.0 2.2 2.5          
assi (resi 33 and name HA   ) (resi 33 and name HB    ) 3.0 1.2 0.3          
assi (resi 33 and name HA   ) (resi 33 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 33 and name HB   ) (resi 33 and name HG2#  ) 3.0 1.2 1.8          
                                                                      
!! residue 34 GLY                                                      
assi (resi 34 and name HN   ) (resi 34 and name HA#   ) 2.5 0.7 1.3          
                                                                      
!! residue 35 VAL                                                     
assi (resi 35 and name HN   ) (resi 35 and name HA    ) 4.0 2.2 1.0          
assi (resi 35 and name HN   ) (resi 35 and name HB    ) 3.0 1.2 0.3          
assi (resi 35 and name HN   ) (resi 35 and name HG1#  ) 4.0 2.2 2.5          
assi (resi 35 and name HN   ) (resi 35 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 35 and name HA   ) (resi 35 and name HB    ) 3.0 1.2 0.3          
assi (resi 35 and name HA   ) (resi 35 and name HG1#  ) 3.0 1.2 1.8          
assi (resi 35 and name HA   ) (resi 35 and name HG2#  ) 3.0 1.2 1.8          

!! residue 36 GLY                                                      
assi (resi 36 and name HN   ) (resi 36 and name HA#   ) 2.5 0.7 1.3          
                                                                     
!! residue 37 GLY                                                      
assi (resi 37 and name HN   ) (resi 37 and name HA1   ) 3.0 1.2 0.3          
assi (resi 37 and name HN   ) (resi 37 and name HA2   ) 2.5 0.7 0.3          
                                                                      
!! residue 38 ARG                                                               
assi (resi 38 and name HN   ) (resi 38 and name HA    ) 4.0 2.2 1.0          
assi (resi 38 and name HN   ) (resi 38 and name HB#   ) 4.0 2.2 2.0          
assi (resi 38 and name HN   ) (resi 38 and name HG#   ) 4.0 2.2 2.0          
assi (resi 38 and name HA   ) (resi 38 and name HB1   ) 4.0 2.2 1.0          
assi (resi 38 and name HA   ) (resi 38 and name HB2   ) 4.0 2.2 1.0          
assi (resi 38 and name HA   ) (resi 38 and name HD#   ) 4.0 2.2 2.0          
assi (resi 38 and name HB#  ) (resi 38 and name HE    ) 4.0 2.2 2.0          
assi (resi 38 and name HG#  ) (resi 38 and name HE    ) 4.0 2.2 2.0          
                                                                      
!! residue 39 LEU                                                      
assi (resi 39 and name HN   ) (resi 39 and name HA    ) 4.0 2.2 1.0          
assi (resi 39 and name HN   ) (resi 39 and name HB1   ) 3.0 1.2 0.3          
assi (resi 39 and name HN   ) (resi 39 and name HB2   ) 3.0 1.2 0.3          
assi (resi 39 and name HN   ) (resi 39 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 39 and name HN   ) (resi 39 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 39 and name HA   ) (resi 39 and name HB1   ) 3.0 1.2 0.3          
assi (resi 39 and name HA   ) (resi 39 and name HB2   ) 2.5 0.7 0.3          
assi (resi 39 and name HA   ) (resi 39 and name HG    ) 4.0 2.2 1.0          
assi (resi 39 and name HA   ) (resi 39 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 39 and name HA   ) (resi 39 and name HD2#  ) 3.0 1.2 1.8          
                                                                      
!! residue 40 THR                                                         
assi (resi 40 and name HN   ) (resi 40 and name HA    ) 4.0 2.2 1.0          
assi (resi 40 and name HN   ) (resi 40 and name HG2#  ) 4.0 2.2 2.5          
assi (resi 40 and name HA   ) (resi 40 and name HB    ) 3.0 1.2 0.3          
assi (resi 40 and name HA   ) (resi 40 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 40 and name HB   ) (resi 40 and name HG2#  ) 3.0 1.2 1.8          
                                                                      
!! residue 41 ARG                                                               
assi (resi 41 and name HN   ) (resi 41 and name HA    ) 3.0 1.2 0.3          
assi (resi 41 and name HN   ) (resi 41 and name HB1   ) 3.0 1.2 0.3        
assi (resi 41 and name HN   ) (resi 41 and name HB2   ) 3.0 1.2 0.3        
assi (resi 41 and name HN   ) (resi 41 and name HG#   ) 4.0 2.2 2.0        
assi (resi 41 and name HN   ) (resi 41 and name HD#   ) 5.0 2.5 2.0        
assi (resi 41 and name HA   ) (resi 41 and name HB1   ) 4.0 2.2 1.0        
assi (resi 41 and name HA   ) (resi 41 and name HB2   ) 2.5 0.7 0.3        
assi (resi 41 and name HA   ) (resi 41 and name HG#   ) 3.0 1.2 1.3        
assi (resi 41 and name HA   ) (resi 41 and name HD#   ) 4.0 2.2 2.0        
assi (resi 41 and name HB2  ) (resi 41 and name HD#   ) 3.0 1.2 1.3          
assi (resi 41 and name HB2  ) (resi 41 and name HE    ) 5.0 2.5 1.0          
assi (resi 41 and name HG#  ) (resi 41 and name HE    ) 4.0 2.2 2.0          
                                                                      
!! residue 42 GLU                                                             
assi (resi 42 and name HN   ) (resi 42 and name HA    ) 3.0 1.2 0.3          
assi (resi 42 and name HN   ) (resi 42 and name HB1   ) 4.0 2.2 1.0          
assi (resi 42 and name HN   ) (resi 42 and name HB2   ) 3.0 1.2 0.3          
assi (resi 42 and name HN   ) (resi 42 and name HG#   ) 5.0 2.5 2.0          
assi (resi 42 and name HA   ) (resi 42 and name HB1   ) 3.0 1.2 0.3          
assi (resi 42 and name HA   ) (resi 42 and name HB2   ) 3.0 1.2 0.3          
assi (resi 42 and name HA   ) (resi 42 and name HG#   ) 3.0 1.2 1.3          
                                                                      
!! residue 43 ASP                                                            
assi (resi 43 and name HN   ) (resi 43 and name HA    ) 4.0 2.2 1.0          
assi (resi 43 and name HN   ) (resi 43 and name HB#   ) 3.0 1.2 1.3          
assi (resi 43 and name HA   ) (resi 43 and name HB1   ) 3.0 1.2 0.3          
assi (resi 43 and name HA   ) (resi 43 and name HB2   ) 3.0 1.2 0.3          
                                                                      
!! residue 44 VAL                                                     
assi (resi 44 and name HN   ) (resi 44 and name HA    ) 4.0 2.2 1.0          
assi (resi 44 and name HN   ) (resi 44 and name HB    ) 2.5 0.7 0.3          
assi (resi 44 and name HN   ) (resi 44 and name HG1#  ) 4.0 2.2 2.5          
assi (resi 44 and name HN   ) (resi 44 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 44 and name HA   ) (resi 44 and name HB    ) 3.0 1.2 0.3          
assi (resi 44 and name HA   ) (resi 44 and name HG1#  ) 3.0 1.2 1.8          
assi (resi 44 and name HA   ) (resi 44 and name HG2#  ) 3.0 1.2 1.8          
                                                                       
!! residue 45 GLU                                                             
assi (resi 45 and name HN   ) (resi 45 and name HA    ) 4.0 2.2 1.0          
assi (resi 45 and name HN   ) (resi 45 and name HB1   ) 4.0 2.2 1.0          
assi (resi 45 and name HN   ) (resi 45 and name HB2   ) 3.0 1.2 0.3          
assi (resi 45 and name HN   ) (resi 45 and name HG#   ) 4.0 2.2 2.0          
assi (resi 45 and name HA   ) (resi 45 and name HB#   ) 3.0 1.2 1.3           
assi (resi 45 and name HA   ) (resi 45 and name HG#   ) 3.0 1.2 1.3          
                                                                      
!! residue 46 LYS                                                         
assi (resi 46 and name HN   ) (resi 46 and name HA    ) 4.0 2.2 1.0          
assi (resi 46 and name HN   ) (resi 46 and name HB#   ) 3.0 1.2 1.3          
                                                                      
!! residue 47 HIS                                                   
assi (resi 47 and name HN   ) (resi 47 and name HA    ) 3.0 1.2 0.3          
assi (resi 47 and name HN   ) (resi 47 and name HB1   ) 3.0 1.2 0.3          
assi (resi 47 and name HN   ) (resi 47 and name HB2   ) 4.0 2.2 1.0          
assi (resi 47 and name HA   ) (resi 47 and name HB1   ) 3.0 1.2 0.3          
assi (resi 47 and name HA   ) (resi 47 and name HB2   ) 3.0 1.2 0.3          
assi (resi 47 and name HA   ) (resi 47 and name HD2   ) 5.0 2.5 1.0          
assi (resi 47 and name HB1  ) (resi 47 and name HD2   ) 4.0 2.2 1.0          
assi (resi 47 and name HB2  ) (resi 47 and name HD2   ) 4.0 2.2 1.0          
                                                                      
!! residue 48 LEU                                                  
assi (resi 48 and name HN   ) (resi 48 and name HA    ) 3.0 1.2 0.3          
assi (resi 48 and name HN   ) (resi 48 and name HB1   ) 4.0 2.2 1.0          
assi (resi 48 and name HN   ) (resi 48 and name HB2   ) 3.0 1.2 0.3          
assi (resi 48 and name HN   ) (resi 48 and name HG    ) 4.0 2.2 1.0          
assi (resi 48 and name HN   ) (resi 48 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 48 and name HN   ) (resi 48 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 48 and name HA   ) (resi 48 and name HB1   ) 4.0 2.2 1.0          
assi (resi 48 and name HA   ) (resi 48 and name HB2   ) 4.0 2.2 1.0          
assi (resi 48 and name HA   ) (resi 48 and name HG    ) 4.0 2.2 1.0          
assi (resi 48 and name HA   ) (resi 48 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 48 and name HA   ) (resi 48 and name HD2#  ) 2.5 0.7 1.8          
assi (resi 48 and name HB1  ) (resi 48 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 48 and name HB1  ) (resi 48 and name HD2#  ) 3.0 1.2 1.8          
assi (resi 48 and name HB2  ) (resi 48 and name HD1#  ) 2.5 0.7 1.8          
assi (resi 48 and name HB2  ) (resi 48 and name HD2#  ) 4.0 2.2 2.5          
                                                                      
!! residue 49 ALA                                                     
assi (resi 49 and name HN   ) (resi 49 and name HA    ) 4.0 2.2 1.0          
assi (resi 49 and name HN   ) (resi 49 and name HB#   ) 3.0 1.2 1.8          
assi (resi 49 and name HA   ) (resi 49 and name HB#   ) 3.0 1.2 1.8          
                                                                      
!! residue 50 LYS                                                         
assi (resi 50 and name HN   ) (resi 50 and name HA    ) 3.0 1.2 0.3          
assi (resi 50 and name HN   ) (resi 50 and name HB#   ) 4.0 2.2 2.0          
                                                                      
!! residue 51 ALA                                                     
assi (resi 51 and name HN   ) (resi 51 and name HA    ) 3.0 1.2 0.3          
assi (resi 51 and name HN   ) (resi 51 and name HB#   ) 3.0 1.2 1.8          
assi (resi 51 and name HA   ) (resi 51 and name HB#   ) 3.0 1.2 1.8          



(ii) Interresidue restraints long range |i-j| > 5
                                                                      
!! residue 16 ILE                                                        
assi (resi 16 and name HD#  ) (resi 40 and name HA    ) 3.0 1.2 1.8           
assi (resi 16 and name HD#  ) (resi 41 and name HN    ) 4.0 2.2 2.5
assi (resi 16 and name HG11 ) (resi 41 and name HA    ) 4.0 2.2 1.0
assi (resi 16 and name HD#  ) (resi 41 and name HA    ) 4.0 2.2 2.5
                                                                      
!! residue 19 LEU                                                  
assi (resi 19 and name HD1# ) (resi 48 and name HD1#  ) 3.0 1.2 3.3
assi (resi 19 and name HD2# ) (resi 44 and name HG1#  ) 4.0 2.2 4.0           
assi (resi 19 and name HD2# ) (resi 44 and name HG2#  ) 4.0 2.2 4.0           
                                                                      
!! residue 20 LEU                                                  
assi (resi 20 and name HD2# ) (resi 44 and name HG2#  ) 3.0 1.2 3.3           
                                                                      
                                                                      
!! residue 23 HIS                                                   
assi (resi 23 and name HB1  ) (resi 48 and name HD2#  ) 3.0 1.2 1.8          
assi (resi 23 and name HB2  ) (resi 48 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 23 and name HD2  ) (resi 48 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 23 and name HD2  ) (resi 48 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 23 and name HE1  ) (resi 48 and name HD1#  ) 5.0 2.5 2.5          
assi (resi 23 and name HE1  ) (resi 48 and name HD2#  ) 4.0 2.2 2.5          
                                                                       
!! residue 25 LEU                                                  
assi (resi 25 and name HD1# ) (resi 47 and name HD2   ) 4.0 2.2 2.5      
assi (resi 25 and name HD2# ) (resi 47 and name HD2   ) 3.0 1.2 1.8      
assi (resi 25 and name HD1# ) (resi 47 and name HB1   ) 5.0 2.5 2.5      
                                                                      
!! residue 27 ALA                                                     
assi (resi 27 and name HN   ) (resi 39 and name HD2#  ) 4.0 2.2 2.5           

!! residue 29 ALA                                                     
assi (resi 29 and name HB#  ) (resi 47 and name HE1   ) 5.0 2.5 2.0
                                                                      
!! residue 30 ILE                                                          
assi (resi 30 and name HG2# ) (resi 43 and name HB1   ) 3.0 1.2 1.8          
assi (resi 30 and name HG2# ) (resi 43 and name HB2   ) 4.0 2.2 2.5          
assi (resi 30 and name HG11 ) (resi 43 and name HB1   ) 5.0 2.5 1.0          
assi (resi 30 and name HG12 ) (resi 44 and name HA    ) 4.0 2.2 1.0          
assi (resi 30 and name HG11 ) (resi 44 and name HA    ) 3.0 1.2 0.3          
assi (resi 30 and name HG11 ) (resi 44 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 30 and name HG2# ) (resi 44 and name HA    ) 3.0 1.2 1.8          
assi (resi 30 and name HG11 ) (resi 47 and name HB1   ) 4.0 2.2 1.0          
assi (resi 30 and name HG11 ) (resi 47 and name HB2   ) 4.0 2.2 1.0          
assi (resi 30 and name HG11 ) (resi 47 and name HD2   ) 4.0 2.2 1.0    
assi (resi 30 and name HG11 ) (resi 47 and name HE1   ) 5.0 2.5 1.0    
assi (resi 30 and name HG2# ) (resi 47 and name HB1   ) 4.0 2.2 2.5          
assi (resi 30 and name HG2# ) (resi 47 and name HB2   ) 4.0 2.2 2.5 
assi (resi 30 and name HG2# ) (resi 47 and name HE1   ) 5.0 2.5 2.5                
assi (resi 30 and name HD#  ) (resi 47 and name HB1   ) 4.0 2.2 2.5       
assi (resi 30 and name HD#  ) (resi 47 and name HE1   ) 5.0 2.5 2.5   
                                                                        
!! residue 32 GLY                                                      
assi (resi 32 and name HA1  ) (resi 39 and name HA    ) 3.0 1.2 0.3          
assi (resi 32 and name HA2  ) (resi 39 and name HA    ) 3.0 1.2 0.3          
assi (resi 32 and name HA1  ) (resi 39 and name HD*   ) 4.0 2.2 3.7          
assi (resi 32 and name HA2  ) (resi 39 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 32 and name HA2  ) (resi 39 and name HD2#  ) 4.0 2.2 2.5          
assi (resi 32 and name HA2  ) (resi 40 and name HG2#  ) 4.0 2.2 2.5          
                                                                      
!! residue 34 GLY                                                      
assi (resi 34 and name HN   ) (resi 40 and name HG2#  ) 3.0 1.2 1.8           
assi (resi 34 and name HA1  ) (resi 40 and name HG2#  ) 3.0 1.2 1.8          
assi (resi 34 and name HA2  ) (resi 40 and name HG2#  ) 3.0 1.2 1.8          
                                                                             
(iii) Interresidue short range 1 < |i - j <=5                                                                      
                                                                      
!! residue 3 SER                                                     
assi (resi  3 and name HB#  ) (resi  5 and name HN  ) 4.0 2.2 2.0          
assi (resi  3 and name HN   ) (resi  6 and name HB# ) 4.0 2.2 2.0          

!! residue 12 LEU                                                  
assi (resi 12 and name HA   ) (resi 16 and name HB    ) 5.0 2.5 1.0          
assi (resi 12 and name HB1  ) (resi 16 and name HB    ) 4.0 2.2 1.0          
                                                                       
!! residue 13 SER                                                     
assi (resi 13 and name HA   ) (resi 15 and name HN    ) 4.0 2.2 1.0          
assi (resi 13 and name HN   ) (resi 16 and name HB    ) 4.0 2.2 1.0          
assi (resi 13 and name HN   ) (resi 16 and name HN    ) 4.0 2.2 1.0          
assi (resi 13 and name HA   ) (resi 16 and name HB    ) 4.0 2.2 1.0          
                                                                      
!! residue 14 PRO                                                         
assi (resi 14 and name HA   ) (resi 17 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 15 ALA                                                     
assi (resi 15 and name HA   ) (resi 17 and name HN    ) 4.0 2.2 1.0          
assi (resi 15 and name HA   ) (resi 18 and name HN    ) 4.0 2.2 1.0          
                                                                       
!! residue 16 ILE                                                        
assi (resi 16 and name HA   ) (resi 19 and name HN    ) 4.0 2.2 1.0          
assi (resi 16 and name HA   ) (resi 19 and name HB1   ) 3.0 1.2 0.3          
assi (resi 16 and name HA   ) (resi 19 and name HB2   ) 3.0 1.2 0.3          
assi (resi 16 and name HA   ) (resi 19 and name HD1#  ) 3.0 1.2 1.8          
                                                                      
!! residue 17 ARG                                                               
assi (resi 17 and name HA   ) (resi 20 and name HN    ) 5.0 2.5 1.0          
assi (resi 17 and name HA   ) (resi 20 and name HB#   ) 4.0 2.2 2.0          
                                                                      
!! residue 18 ARG                                                               
assi (resi 18 and name HA   ) (resi 21 and name HN    ) 4.0 2.2 1.0          
assi (resi 18 and name HA   ) (resi 21 and name HB#   ) 3.0 1.2 1.8          
assi (resi 18 and name HA   ) (resi 22 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 19 LEU                                                  
assi (resi 19 and name HN   ) (resi 21 and name HN    ) 5.0 2.5 1.0          
assi (resi 19 and name HA   ) (resi 22 and name HN    ) 4.0 2.2 1.0          
assi (resi 19 and name HA   ) (resi 22 and name HB1   ) 3.0 1.2 0.3          
assi (resi 19 and name HA   ) (resi 23 and name HD2   ) 4.0 2.2 1.0          
assi (resi 19 and name HG   ) (resi 23 and name HD2   ) 4.0 2.2 1.0          
assi (resi 19 and name HD1# ) (resi 23 and name HD2   ) 3.0 1.2 1.8          
assi (resi 19 and name HD2# ) (resi 23 and name HD2   ) 4.0 2.2 2.5          
assi (resi 19 and name HA   ) (resi 23 and name HE1   ) 5.0 2.5 1.0          
assi (resi 19 and name HG   ) (resi 23 and name HE1   ) 5.0 2.5 1.0          
assi (resi 19 and name HD1# ) (resi 23 and name HE1   ) 4.0 2.2 2.5          
assi (resi 19 and name HD2# ) (resi 23 and name HE1   ) 5.0 2.5 2.5          
                                                                      
!! residue 20 LEU                                                  
assi (resi 20 and name HA   ) (resi 23 and name HB1   ) 5.0 2.5 1.0          
assi (resi 20 and name HA   ) (resi 23 and name HB2   ) 4.0 2.2 1.0          
assi (resi 20 and name HA   ) (resi 23 and name HD2   ) 5.0 2.5 1.0          
assi (resi 20 and name HA   ) (resi 25 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 20 and name HA   ) (resi 25 and name HB2   ) 4.0 2.2 1.0          
assi (resi 20 and name HD2# ) (resi 25 and name HB1   ) 3.0 1.2 1.8          
assi (resi 20 and name HD2# ) (resi 25 and name HB2   ) 3.0 1.2 1.8          

!! residue 21 ALA                                                     
assi (resi 21 and name HA   ) (resi 24 and name HN    ) 5.0 2.5 1.0          
                                                                      
!! residue 22 GLU                                                             
assi (resi 22 and name HA   ) (resi 24 and name HN    ) 5.0 2.5 1.0          
                                                                      
!! residue 23 HIS                                                   
assi (resi 23 and name HB1  ) (resi 25 and name HG    ) 4.0 2.2 1.0          
assi (resi 23 and name HB2  ) (resi 25 and name HG    ) 4.0 2.2 1.0          
assi (resi 23 and name HB2  ) (resi 25 and name HB2   ) 5.0 2.5 1.0          
assi (resi 23 and name HB1  ) (resi 25 and name HD1#  ) 4.0 2.2 2.5          
assi (resi 23 and name HB2  ) (resi 25 and name HD1#  ) 4.0 2.2 2.5          
                                                                      
!! residue 25 LEU                                                  
assi (resi 25 and name HB1  ) (resi 30 and name HG11  ) 4.0 2.2 1.0     
assi (resi 25 and name HB1  ) (resi 30 and name HG12  ) 4.0 2.2 1.0     
assi (resi 25 and name HB2  ) (resi 30 and name HG11  ) 5.0 2.5 1.0     
assi (resi 25 and name HD1# ) (resi 30 and name HG11  ) 4.0 2.2 2.5          
                                                                      
!! residue 26 ASP                                                            
assi (resi 26 and name HA   ) (resi 28 and name HN    ) 5.0 2.5 1.0          
assi (resi 26 and name HB#  ) (resi 28 and name HN    ) 5.0 2.5 2.0          
assi (resi 26 and name HB1  ) (resi 29 and name HB#   ) 4.0 2.2 2.5          
assi (resi 26 and name HB2  ) (resi 29 and name HB#   ) 4.0 2.2 2.5          
                                                                      
!! residue 27 ALA                                                     
assi (resi 27 and name HA   ) (resi 29 and name HN    ) 5.0 2.5 1.0          
assi (resi 27 and name HA   ) (resi 30 and name HB    ) 4.0 2.2 1.0          
assi (resi 27 and name HA   ) (resi 30 and name HG11  ) 3.0 1.2 0.3          
assi (resi 27 and name HA   ) (resi 30 and name HG12  ) 4.0 2.2 1.0          
assi (resi 27 and name HA   ) (resi 30 and name HD#   ) 5.0 2.2 2.5          
assi (resi 27 and name HB#  ) (resi 30 and name HG11  ) 5.0 2.5 2.5          
                                                                      
!! residue 28 SER                                                     
assi (resi 28 and name HN   ) (resi 30 and name HN    ) 4.0 2.2 1.0          
assi (resi 28 and name HA   ) (resi 30 and name HN    ) 4.0 2.2 1.0          
                                                                                
!! residue 32 GLY                                                      
assi (resi 32 and name HA2  ) (resi 34 and name HN    ) 5.0 2.5 1.0          
                                                                      
!! residue 33 THR                                                         
assi (resi 33 and name HA   ) (resi 37 and name HA1   ) 5.0 2.5 1.0          
assi (resi 33 and name HA   ) (resi 37 and name HA2   ) 5.0 2.5 1.0          
assi (resi 33 and name HN   ) (resi 38 and name HN    ) 3.5 1.0 20.0          
                                                                      
!! residue 34 GLY                                                      
assi (resi 34 and name HN   ) (resi 38 and name HN    ) 3.5 1.0 20.0          
assi (resi 34 and name HA#  ) (resi 38 and name HB1   ) 4.0 2.2 2.0          
assi (resi 34 and name HA#  ) (resi 38 and name HB2   ) 4.0 2.2 2.0          
                                                                             
!! residue 35 VAL                                                     
assi (resi 35 and name HN   ) (resi 40 and name HG2#  ) 4.0 2.2 2.5
assi (resi 35 and name HG1# ) (resi 38 and name HD#   ) 5.0 2.5 3.5
                                                                      
!! residue 39 LEU                                                      
assi (resi 39 and name HA   ) (resi 43 and name HB2   ) 5.0 2.5 1.0          
assi (resi 39 and name HD1# ) (resi 43 and name HB1   ) 4.0 2.2 2.5          
assi (resi 39 and name HD1# ) (resi 43 and name HB2   ) 4.0 2.2 2.5          
assi (resi 39 and name HD2# ) (resi 43 and name HB1   ) 4.0 2.2 2.5          
assi (resi 39 and name HD2# ) (resi 43 and name HB2   ) 4.0 2.2 2.5          
assi (resi 39 and name HD1# ) (resi 44 and name HB    ) 4.0 2.2 2.5          
                                                                      
!! residue 40 THR                                                         
assi (resi 40 and name HA   ) (resi 42 and name HN    ) 5.0 2.5 1.0
assi (resi 40 and name HB   ) (resi 42 and name HN    ) 4.0 2.2 1.0             
assi (resi 40 and name HN   ) (resi 43 and name HN    ) 5.0 2.5 1.0          
assi (resi 40 and name HN   ) (resi 43 and name HB1   ) 4.0 2.2 1.0          
assi (resi 40 and name HN   ) (resi 43 and name HB2   ) 4.0 2.2 1.0          
                                                                      
!! residue 41 ARG                                                               
assi (resi 41 and name HN   ) (resi 43 and name HN    ) 5.0 2.5 1.0          
assi (resi 41 and name HA   ) (resi 44 and name HN    ) 5.0 2.5 1.0          
assi (resi 41 and name HA   ) (resi 44 and name HB    ) 4.0 2.2 1.0          
assi (resi 41 and name HA   ) (resi 44 and name HG2#  ) 3.0 1.2 1.8          
                                                                      
!! residue 42 GLU                                                             
assi (resi 42 and name HA   ) (resi 44 and name HN    ) 4.0 2.2 1.0          
assi (resi 42 and name HA   ) (resi 45 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 43 ASP                                                            
assi (resi 43 and name HN   ) (resi 45 and name HN    ) 5.0 2.5 1.0          
assi (resi 43 and name HA   ) (resi 46 and name HN    ) 4.0 2.2 1.0          
assi (resi 43 and name HA   ) (resi 46 and name HB#   ) 4.0 2.2 2.0          
                                                                      
!! residue 44 VAL                                                     
assi (resi 44 and name HA   ) (resi 47 and name HN    ) 4.0 2.2 1.0          
assi (resi 44 and name HA   ) (resi 47 and name HA    ) 5.0 2.5 1.0          
assi (resi 44 and name HA   ) (resi 47 and name HB1   ) 4.0 2.2 1.0          
assi (resi 44 and name HA   ) (resi 47 and name HB2   ) 4.0 2.2 1.0          
assi (resi 44 and name HA   ) (resi 47 and name HD2   ) 5.0 2.5 1.0          
assi (resi 44 and name HG1# ) (resi 48 and name HD1#  ) 3.0 1.2 3.3          
                                                                      
!! residue 45 GLU                                                             
assi (resi 45 and name HA   ) (resi 48 and name HN    ) 4.0 2.2 1.0          
assi (resi 45 and name HA   ) (resi 48 and name HB2   ) 4.0 2.2 1.0          
assi (resi 45 and name HA   ) (resi 48 and name HG    ) 5.0 2.5 1.0          
assi (resi 45 and name HA   ) (resi 48 and name HD1#  ) 3.0 1.2 1.8          
assi (resi 45 and name HG#  ) (resi 48 and name HD1#  ) 4.0 2.2 3.5          
                                                                      
!! residue 46 LYS                                                         
assi (resi 46 and name HN   ) (resi 48 and name HN    ) 5.0 2.5 1.0          


(iv) Interresidue sequential |i-j| = 1

!! residue 1 TYR
assi (resi  1 and name HA   ) (resi  2 and name HN    ) 3.0 1.2 0.3          
assi (resi  1 and name HB#  ) (resi  2 and name HN    ) 4.0 2.2 2.0          
assi (resi  1 and name HD#  ) (resi  2 and name HN    ) 5.0 2.5 3.0          
                                                                      
!! residue 2 ALA                                                     
assi (resi  2 and name HN   ) (resi  3 and name HN    ) 4.0 2.2 1.0          
assi (resi  2 and name HA   ) (resi  3 and name HN    ) 3.0 1.2 0.3          
assi (resi  2 and name HB#  ) (resi  3 and name HN    ) 4.0 2.2 2.5          
                                                                      
!! residue 3 SER                                                     
assi (resi  3 and name HA   ) (resi  4 and name HN    ) 3.0 1.2 0.3          
assi (resi  3 and name HB#  ) (resi  4 and name HN    ) 4.0 2.2 2.0          
                                                                      
!! residue 4 LEU                                                  
assi (resi  4 and name HN   ) (resi  5 and name HN    ) 4.0 2.2 1.0          
assi (resi  4 and name HA   ) (resi  5 and name HN    ) 4.0 2.2 1.0          
assi (resi  4 and name HB#  ) (resi  5 and name HN    ) 4.0 2.2 2.0          
                                                                      
!! residue 5 GLU                                                             
assi (resi  5 and name HN   ) (resi  6 and name HN    ) 4.0 2.2 1.0          
                                                                     
!! residue 6 GLU                                                             
assi (resi  6 and name HA   ) (resi  7 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 7 GLN                                                             
assi (resi  7 and name HN   ) (resi  8 and name HN    ) 4.0 2.2 1.0          
assi (resi  7 and name HA   ) (resi  8 and name HN    ) 3.0 1.2 0.3          
assi (resi  7 and name HB#  ) (resi  8 and name HN    ) 4.0 2.2 2.0          
                                                                      
                                                                      
!! residue 9 ASN                                                          
assi (resi  9 and name HN   ) (resi 10 and name HN    ) 4.0 2.2 1.0          
assi (resi  9 and name HA   ) (resi 10 and name HN    ) 4.0 2.2 1.0          
assi (resi  9 and name HB#  ) (resi 10 and name HN    ) 4.0 2.2 2.0          
                                                                      
!! residue 10 ASP                                                            
assi (resi 10 and name HN   ) (resi 11 and name HN    ) 4.0 2.2 1.0          
assi (resi 10 and name HA   ) (resi 11 and name HN    ) 3.0 1.2 0.3          
assi (resi 10 and name HB#  ) (resi 11 and name HN    ) 4.0 2.2 2.0          
                                                                       
!! residue 11 ALA                                                     
assi (resi 11 and name HN   ) (resi 12 and name HN    ) 5.0 2.5 1.0          
assi (resi 11 and name HB#  ) (resi 12 and name HN    ) 3.0 1.2 1.8          
assi (resi 11 and name HA   ) (resi 12 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 12 LEU                                                  
assi (resi 12 and name HA   ) (resi 13 and name HN    ) 2.5 0.7 0.3          
assi (resi 12 and name HB#  ) (resi 13 and name HN    ) 4.0 2.2 2.0          
assi (resi 12 and name HD*  ) (resi 13 and name HN    ) 3.0 1.2 2.7          
                                                                       
!! residue 13 SER                                                     
assi (resi 13 and name HN   ) (resi 14 and name HD1   ) 3.5 1.0 20.0          
assi (resi 13 and name HN   ) (resi 14 and name HD2   ) 3.5 1.0 20.0          
assi (resi 13 and name HA   ) (resi 14 and name HB1   ) 5.0 2.5 1.0          
assi (resi 13 and name HA   ) (resi 14 and name HG#   ) 4.0 2.2 2.0          
assi (resi 13 and name HA   ) (resi 14 and name HD#   ) 3.0 1.2 1.3          
assi (resi 13 and name HB#  ) (resi 14 and name HD#   ) 3.0 1.2 2.3          
                                                                      
!! residue 14 PRO                                                         
assi (resi 14 and name HA   ) (resi 15 and name HN    ) 4.0 2.2 1.0          
assi (resi 14 and name HB1  ) (resi 15 and name HN    ) 4.0 2.2 1.0          
assi (resi 14 and name HB2  ) (resi 15 and name HN    ) 4.0 2.2 1.0          
assi (resi 14 and name HG#  ) (resi 15 and name HN    ) 5.0 2.5 2.0          
assi (resi 14 and name HD#  ) (resi 15 and name HN    ) 4.0 2.2 2.0          
                                                                      
!! residue 15 ALA                                                     
assi (resi 15 and name HN   ) (resi 16 and name HN    ) 2.5 0.7 0.3          
assi (resi 15 and name HA   ) (resi 16 and name HN    ) 4.0 2.2 1.0          
assi (resi 15 and name HB#  ) (resi 16 and name HN    ) 4.0 2.2 2.5          
                                                                       
!! residue 16 ILE                                                        
assi (resi 16 and name HN   ) (resi 17 and name HN    ) 2.5 0.7 0.3          
assi (resi 16 and name HA   ) (resi 17 and name HN    ) 4.0 2.2 1.0          
assi (resi 16 and name HB   ) (resi 17 and name HN    ) 4.0 2.2 1.0          
assi (resi 16 and name HG2# ) (resi 17 and name HN    ) 4.0 2.2 2.5          
assi (resi 16 and name HG2# ) (resi 17 and name HA    ) 4.0 2.2 2.5          
assi (resi 16 and name HG2# ) (resi 17 and name HE    ) 5.0 2.5 2.5          
                                                                      
!! residue 17 ARG                                                               
assi (resi 17 and name HN   ) (resi 18 and name HN    ) 2.5 0.7 0.3          
assi (resi 17 and name HA   ) (resi 18 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 18 ARG                                                               
assi (resi 18 and name HN   ) (resi 19 and name HN    ) 2.5 0.7 0.3          
assi (resi 18 and name HA   ) (resi 19 and name HN    ) 4.0 2.2 1.0          
assi (resi 18 and name HB2  ) (resi 19 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 19 LEU                                                  
assi (resi 19 and name HN   ) (resi 20 and name HN    ) 2.5 0.7 0.3          
assi (resi 19 and name HA   ) (resi 20 and name HN    ) 4.0 2.2 1.0          
assi (resi 19 and name HD1# ) (resi 20 and name HN    ) 5.0 2.5 2.5          
                                                                      
!! residue 20 LEU                                                  
assi (resi 20 and name HN   ) (resi 21 and name HN    ) 3.0 1.2 0.3          
assi (resi 20 and name HB#  ) (resi 21 and name HN    ) 3.0 1.2 1.8          
assi (resi 20 and name HA   ) (resi 21 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 21 ALA                                                     
assi (resi 21 and name HN   ) (resi 22 and name HN    ) 2.5 0.7 0.3          
assi (resi 21 and name HB#  ) (resi 22 and name HN    ) 3.0 1.2 1.8          
assi (resi 21 and name HB#  ) (resi 22 and name HA    ) 4.0 2.2 2.5          
                                                                      
!! residue 22 GLU                                                             
assi (resi 22 and name HN   ) (resi 23 and name HN    ) 3.0 1.2 0.3          
assi (resi 22 and name HN   ) (resi 23 and name HD2   ) 5.0 2.5 1.0          
assi (resi 22 and name HA   ) (resi 23 and name HN    ) 4.0 2.2 1.0          
assi (resi 22 and name HB1  ) (resi 23 and name HN    ) 5.0 2.5 1.0          
assi (resi 22 and name HB1  ) (resi 23 and name HD2   ) 4.0 2.2 1.0          
assi (resi 22 and name HB2  ) (resi 23 and name HD2   ) 5.0 2.5 1.0          
assi (resi 22 and name HG#  ) (resi 23 and name HD2   ) 5.0 2.5 2.0          
assi (resi 22 and name HB1  ) (resi 23 and name HE1   ) 5.0 2.5 1.0          
assi (resi 22 and name HB2  ) (resi 23 and name HE1   ) 5.0 2.5 1.0          
                                                                      
!! residue 23 HIS                                                   
assi (resi 23 and name HN   ) (resi 24 and name HN    ) 3.0 1.2 0.3          
assi (resi 23 and name HN   ) (resi 24 and name HD2#  ) 5.0 2.5 2.0          
assi (resi 23 and name HA   ) (resi 24 and name HN    ) 4.0 2.2 1.0          
assi (resi 23 and name HD2  ) (resi 24 and name HN    ) 5.0 2.5 1.0          
                                                                       
!! residue 24 ASN                                                          
assi (resi 24 and name HN   ) (resi 25 and name HN    ) 4.0 2.2 1.0          
assi (resi 24 and name HA   ) (resi 25 and name HN    ) 2.5 0.7 0.3          
                                                                      
!! residue 25 LEU                                                  
assi (resi 25 and name HA   ) (resi 26 and name HN    ) 2.5 0.7 0.3          
assi (resi 25 and name HB1  ) (resi 26 and name HN    ) 4.0 2.2 1.0          
assi (resi 25 and name HB2  ) (resi 26 and name HN    ) 4.0 2.2 1.0          
assi (resi 25 and name HD2# ) (resi 26 and name HN    ) 4.0 2.2 2.5          
                                                                      
!! residue 26 ASP                                                            
assi (resi 26 and name HN   ) (resi 27 and name HN    ) 5.0 2.5 1.0          
assi (resi 26 and name HA   ) (resi 27 and name HN    ) 2.5 0.7 0.3          
assi (resi 26 and name HB1  ) (resi 27 and name HN    ) 5.0 2.5 1.0          
assi (resi 26 and name HB2  ) (resi 27 and name HN    ) 5.0 2.5 1.0          
                                                                      
!! residue 27 ALA                                                     
assi (resi 27 and name HN   ) (resi 28 and name HN    ) 3.0 1.2 0.3          
assi (resi 27 and name HA   ) (resi 28 and name HN    ) 4.0 2.2 1.0          
assi (resi 27 and name HB#  ) (resi 28 and name HN    ) 3.0 1.2 1.8          
                                                                      
!! residue 28 SER                                                     
assi (resi 28 and name HN   ) (resi 29 and name HN    ) 2.5 0.7 0.3          
assi (resi 28 and name HA   ) (resi 29 and name HN    ) 4.0 2.2 1.0          
assi (resi 28 and name HB#  ) (resi 29 and name HN    ) 5.0 2.5 2.0          
                                                                      
!! residue 29 ALA                                                     
assi (resi 29 and name HN   ) (resi 30 and name HN    ) 3.0 1.2 0.3          
assi (resi 29 and name HA   ) (resi 30 and name HN    ) 4.0 2.2 1.0          
assi (resi 29 and name HB#  ) (resi 30 and name HN    ) 4.0 2.2 2.5          
assi (resi 29 and name HB#  ) (resi 30 and name HG11  ) 4.0 2.2 2.5          
assi (resi 29 and name HB#  ) (resi 30 and name HG12  ) 4.0 2.2 2.5          
assi (resi 29 and name HB#  ) (resi 30 and name HD#   ) 5.0 2.5 4.0          
                                                                      
!! residue 30 ILE                                                          
assi (resi 30 and name HN   ) (resi 31 and name HN    ) 4.0 2.2 1.0          
assi (resi 30 and name HA   ) (resi 31 and name HN    ) 2.5 0.7 0.3          
assi (resi 30 and name HG2# ) (resi 31 and name HN    ) 3.0 1.2 1.8          
                                                                                
!! residue 31 LYS                                                         
assi (resi 31 and name HA   ) (resi 32 and name HN    ) 2.5 0.7 0.3          
                                                                                
!! residue 32 GLY                                                      
assi (resi 32 and name HN   ) (resi 33 and name HN    ) 3.5 1.0 20.0          
assi (resi 32 and name HA1  ) (resi 33 and name HN    ) 4.0 2.2 1.0          
assi (resi 32 and name HA2  ) (resi 33 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 33 THR                                                         
assi (resi 33 and name HN   ) (resi 34 and name HN    ) 4.0 2.2 1.0          
assi (resi 33 and name HA   ) (resi 34 and name HN    ) 4.0 2.2 1.0          
assi (resi 33 and name HB   ) (resi 34 and name HN    ) 5.0 2.5 1.0          
assi (resi 33 and name HG2# ) (resi 34 and name HN    ) 4.0 2.2 2.5          
                                                                      
!! residue 34 GLY                                                      
assi (resi 34 and name HN   ) (resi 35 and name HN    ) 5.0 2.5 1.0          
assi (resi 34 and name HA1  ) (resi 35 and name HN    ) 2.5 0.7 0.3          
assi (resi 34 and name HA2  ) (resi 35 and name HN    ) 2.5 0.7 0.3          
                                                                             
!! residue 35 VAL                                                     
assi (resi 35 and name HN   ) (resi 36 and name HN    ) 5.0 2.5 1.0     
assi (resi 35 and name HG1# ) (resi 36 and name HN    ) 3.0 1.2 1.8     
assi (resi 35 and name HG2# ) (resi 36 and name HN    ) 4.0 2.2 2.5     
                                                                      
!! residue 36 GLY                                                      
assi (resi 36 and name HN   ) (resi 37 and name HN    ) 3.0 1.2 0.3          
assi (resi 36 and name HA1  ) (resi 37 and name HN    ) 4.0 2.2 1.0          
assi (resi 36 and name HA2  ) (resi 37 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 37 GLY                                                      
assi (resi 37 and name HN   ) (resi 38 and name HN    ) 3.0 1.2 0.3          
                                                                      
!! residue 38 ARG                                                               
assi (resi 38 and name HN   ) (resi 39 and name HN    ) 5.0 2.5 1.0          
assi (resi 38 and name HA   ) (resi 39 and name HN    ) 2.5 0.7 0.3          
assi (resi 38 and name HA   ) (resi 39 and name HA    ) 5.0 2.5 1.0          
                                                                      
!! residue 39 LEU                                                      
assi (resi 39 and name HN   ) (resi 40 and name HN    ) 5.0 2.5 1.0          
assi (resi 39 and name HA   ) (resi 40 and name HN    ) 2.5 0.7 0.3          
assi (resi 39 and name HA   ) (resi 40 and name HG2#  ) 4.0 2.2 2.5          
assi (resi 39 and name HB#  ) (resi 40 and name HN    ) 5.0 2.5 2.0          
assi (resi 39 and name HD1# ) (resi 40 and name HN    ) 5.0 2.5 2.5          
assi (resi 39 and name HD2# ) (resi 40 and name HN    ) 5.0 2.5 2.5          
                                                                      
!! residue 40 THR                                                         
assi (resi 40 and name HA   ) (resi 41 and name HN    ) 3.0 1.2 0.3          
assi (resi 40 and name HA   ) (resi 41 and name HA    ) 5.0 2.5 1.0          
assi (resi 40 and name HB   ) (resi 41 and name HN    ) 3.0 1.2 0.3          
assi (resi 40 and name HB   ) (resi 41 and name HA    ) 5.0 2.5 1.0          
assi (resi 40 and name HG2# ) (resi 41 and name HN    ) 4.0 2.2 2.5          
                                                                      
!! residue 41 ARG                                                               
assi (resi 41 and name HN   ) (resi 42 and name HN    ) 3.0 1.2 0.3          
assi (resi 41 and name HA   ) (resi 42 and name HN    ) 4.0 2.2 1.0          
assi (resi 41 and name HB1  ) (resi 42 and name HN    ) 4.0 2.2 1.0          
assi (resi 41 and name HG#  ) (resi 42 and name HN    ) 5.0 2.5 2.0          
                                                                      
!! residue 42 GLU                                                             
assi (resi 42 and name HN   ) (resi 43 and name HN    ) 3.0 1.2 0.3          
assi (resi 42 and name HA   ) (resi 43 and name HN    ) 4.0 2.2 1.0          
assi (resi 42 and name HB1  ) (resi 43 and name HN    ) 4.0 2.2 1.0          
assi (resi 42 and name HB2  ) (resi 43 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 43 ASP                                                            
assi (resi 43 and name HN   ) (resi 44 and name HN    ) 3.0 1.2 0.3          
assi (resi 43 and name HA   ) (resi 44 and name HN    ) 4.0 2.2 1.0          
assi (resi 43 and name HB2  ) (resi 44 and name HN    ) 3.0 1.2 0.3          
assi (resi 43 and name HB1  ) (resi 44 and name HN    ) 4.0 2.2 1.0          
assi (resi 43 and name HB1  ) (resi 44 and name HA    ) 5.0 2.5 1.0          
assi (resi 43 and name HB1  ) (resi 44 and name HG2#  ) 4.0 2.2 2.5          
assi (resi 43 and name HB2  ) (resi 44 and name HG2#  ) 4.0 2.2 2.5          
                                                                      
!! residue 44 VAL                                                     
assi (resi 44 and name HN   ) (resi 45 and name HN    ) 2.5 0.7 0.3          
assi (resi 44 and name HA   ) (resi 45 and name HN    ) 4.0 2.2 1.0          
assi (resi 44 and name HB   ) (resi 45 and name HN    ) 3.0 1.2 0.3          
assi (resi 44 and name HG1# ) (resi 45 and name HN    ) 4.0 2.2 2.5          
assi (resi 44 and name HG2# ) (resi 45 and name HN    ) 4.0 2.2 2.5          
                                                                      
!! residue 45 GLU                                                             
assi (resi 45 and name HN   ) (resi 46 and name HN    ) 3.0 1.2 0.3          
assi (resi 45 and name HA   ) (resi 46 and name HN    ) 4.0 2.2 1.0          
assi (resi 45 and name HB1  ) (resi 46 and name HN    ) 4.0 2.2 1.0          
assi (resi 45 and name HB2  ) (resi 46 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 46 LYS                                                         
assi (resi 46 and name HN   ) (resi 47 and name HN    ) 3.0 1.2 0.3          
assi (resi 46 and name HA   ) (resi 47 and name HN    ) 4.0 2.2 1.0          
assi (resi 46 and name HB#  ) (resi 47 and name HN    ) 4.0 2.2 2.0          
                                                                      
!! residue 47 HIS                                                   
assi (resi 47 and name HN   ) (resi 48 and name HN    ) 3.0 1.2 0.3          
assi (resi 47 and name HA   ) (resi 48 and name HN    ) 4.0 2.2 1.0          
assi (resi 47 and name HB1  ) (resi 48 and name HN    ) 4.0 2.2 1.0          
assi (resi 47 and name HB2  ) (resi 48 and name HN    ) 4.0 2.2 1.0          
assi (resi 47 and name HD2  ) (resi 48 and name HA    ) 5.0 2.5 1.0          
                                                                      
!! residue 48 LEU                                                  
assi (resi 48 and name HN   ) (resi 49 and name HN    ) 4.0 2.2 1.0          
assi (resi 48 and name HB2  ) (resi 49 and name HN    ) 4.0 2.2 1.0          
assi (resi 48 and name HA   ) (resi 49 and name HN    ) 4.0 2.2 1.0          
                                                                      
!! residue 49 ALA                                                     
assi (resi 49 and name HB#  ) (resi 50 and name HN    ) 4.0 2.2 2.5          
                                                                       
!! residue 50 LYS                                                         
assi (resi 50 and name HA   ) (resi 51 and name HN    ) 4.0 2.2 1.0          
                                                                      


B. Torsion angle restraints

The torsion angle restraints are derived from coupling constant and NOE data
using the conformational grid search program STEREOSEARCH [Nilges, M.,
Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822].
They are represented by a square well potential
[Clore et al. (1986) EMBO J. 5, 2729-2735].  The upper and lower limits are 
given by i+j and i-j respectively, where the numbers are entered in the order
x,i,j,m.  x is the force constant and m the exponent used to compute the
torsion angle restraints target function.


!remark phi angle constraints

!! a2
assign (resid  1 and name c )(resid  2 and name n )
       (resid  2 and name ca)(resid  2 and name c ) 1.0 -90.0 80.0 2
!! s3
assign (resid  2 and name c )(resid  3 and name n )
       (resid  3 and name ca)(resid  3 and name c ) 1.0 -90.0 80.0 2
!! l4
assign (resid  3 and name c )(resid  4 and name n )
       (resid  4 and name ca)(resid  4 and name c ) 1.0 -90.0 80.0 2
!! e5
assign (resid  4 and name c )(resid  5 and name n )
       (resid  5 and name ca)(resid  5 and name c ) 1.0 -90.0 80.0 2
!! e6
assign (resid  5 and name c )(resid  6 and name n )
       (resid  6 and name ca)(resid  6 and name c ) 1.0 -90.0 80.0 2
!! q7
assign (resid  6 and name c )(resid  7 and name n )
       (resid  7 and name ca)(resid  7 and name c ) 1.0 -90.0 80.0 2
!! d10
assign (resid  9 and name c )(resid 10 and name n )
       (resid 10 and name ca)(resid 10 and name c ) 1.0 -115.0 70.0 2
!! a11
assign (resid 10 and name c )(resid 11 and name n )
       (resid 11 and name ca)(resid 11 and name c ) 1.0 -120.0 65.0 2
!! l12
assign (resi  11 and name c )(resi  12 and name n )
       (resi  12 and name ca)(resi  12 and name c ) 1.0 -85.0 55.0 2
!! s13
assign (resid 12 and name c )(resid 13 and name n )
       (resid 13 and name ca)(resid 13 and name c ) 1.0 -110.0 45.0 2
!! p14
assign (resid 13 and name c )(resid 14 and name n )
       (resid 14 and name ca)(resid 14 and name c ) 1.0 -60.0 20.0 2
!! a15
assign (resid 14 and name c )(resid 15 and name n )
       (resid 15 and name ca)(resid 15 and name c ) 1.0 -80.0 35.0 2
!! i16
assign (resid 15 and name c )(resid 16 and name n )
       (resid 16 and name ca)(resid 16 and name c ) 1.0 -65.0 30.0 2
!! r17
assign (resid 16 and name c )(resid 17 and name n )
       (resid 17 and name ca)(resid 17 and name c ) 1.0 -80.0 30.0 2
!! r18
assign (resid 17 and name c )(resid 18 and name n )
       (resid 18 and name ca)(resid 18 and name c ) 1.0 -80.0 30.0 2
!! l19
assign (resid 18 and name c )(resid 19 and name n )
       (resid 19 and name ca)(resid 19 and name c ) 1.0 -75.0 30.0 2
!! l20
assign (resid 19 and name c )(resid 20 and name n )
       (resid 20 and name ca)(resid 20 and name c ) 1.0 -65.0 30.0 2
!! a21
assign (resid 20 and name c )(resid 21 and name n )
       (resid 21 and name ca)(resid 21 and name c ) 1.0 -80.0 30.0 2
!! e22
assign (resid 21 and name c )(resid 22 and name n )
       (resid 22 and name ca)(resid 22 and name c ) 1.0 -75.0 30.0 2
!! h23
assign (resid 22 and name c )(resid 23 and name n )
       (resid 23 and name ca)(resid 23 and name c ) 1.0 -105.0 30.0 2
!! n24
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
!! l25
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 30.0 2
!! d26
assign (resid 25 and name c )(resid 26 and name n )
       (resid 26 and name ca)(resid 26 and name c ) 1.0 -85.0 30.0 2
!! a27
assign (resid 26 and name c )(resid 27 and name n )
       (resid 27 and name ca)(resid 27 and name c ) 1.0 -65.0 30.0 2
!! s28
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
!! a29
assign (resid 28 and name c )(resid 29 and name n )
       (resid 29 and name ca)(resid 29 and name c ) 1.0 -85.0 30.0 2
!! i30
assign (resid 29 and name c )(resid 30 and name n )
       (resid 30 and name ca)(resid 30 and name c ) 1.0 -85.0 30.0 2
!! k31
assign (resid 30 and name c )(resid 31 and name n )
       (resid 31 and name ca)(resid 31 and name c ) 1.0 -105.0 40.0 2
!! g32
assign (resid 31 and name c )(resid 32 and name n )
       (resid 32 and name ca)(resid 32 and name c ) 1.0 -85.0 70.0 2
!! t33
assign (resid 32 and name c )(resid 33 and name n )
       (resid 33 and name ca)(resid 33 and name c ) 1.0 -105.0 55.0 2
!! v35
assign (resid 34 and name c )(resid 35 and name n )
       (resid 35 and name ca)(resid 35 and name c ) 1.0 -75.0 45.0 2
!! g37
assign (resid 36 and name c )(resid 37 and name n )
       (resid 37 and name ca)(resid 37 and name c ) 1.0 90.0 85.0 2
!! r38
assign (resid 37 and name c )(resid 38 and name n )
       (resid 38 and name ca)(resid 38 and name c ) 1.0 -90.0 55.0 2
!! l39
assign (resid 38 and name c )(resid 39 and name n )
       (resid 39 and name ca)(resid 39 and name c ) 1.0 -80.0 30.0 2
!! t40
assign (resid 39 and name c )(resid 40 and name n )
       (resid 40 and name ca)(resid 40 and name c ) 1.0 -110.0 40.0 2
!! r41
assign (resid 40 and name c )(resid 41 and name n )
       (resid 41 and name ca)(resid 41 and name c ) 1.0 -95.0 30.0 2
!! e42
assign (resid 41 and name c )(resid 42 and name n )
       (resid 42 and name ca)(resid 42 and name c ) 1.0 -80.0 30.0 2
!! d43
assign (resid 42 and name c )(resid 43 and name n )
       (resid 43 and name ca)(resid 43 and name c ) 1.0 -100.0 30.0 2
!! v44
assign (resid 43 and name c )(resid 44 and name n )
       (resid 44 and name ca)(resid 44 and name c ) 1.0 -75.0 30.0 2
!! e45
assign (resid 44 and name c )(resid 45 and name n )
       (resid 45 and name ca)(resid 45 and name c ) 1.0 -60.0 30.0 2
!! k46
assign (resid 45 and name c )(resid 46 and name n )
       (resid 46 and name ca)(resid 46 and name c ) 1.0 -65.0 30.0 2
!! h47
assign (resid 46 and name c )(resid 47 and name n )
       (resid 47 and name ca)(resid 47 and name c ) 1.0 -110.0 45.0 2
!! l48
assign (resid 47 and name c )(resid 48 and name n )
       (resid 48 and name ca)(resid 48 and name c ) 1.0 -70.0 30.0 2
!! a49
assign (resid 48 and name c )(resid 49 and name n )
       (resid 49 and name ca)(resid 49 and name c ) 1.0 -110.0 70.0 2
!! k50
assign (resid 49 and name c )(resid 50 and name n )
       (resid 50 and name ca)(resid 50 and name c ) 1.0 -90.0 80.0 2
!! a51
assign (resid 50 and name c )(resid 51 and name n )
       (resid 51 and name ca)(resid 51 and name c ) 1.0 -90.0 80.0 2


! Remark psi dihedral angle restraints
!! l12 
assign (resid 12 and name n )(resid 12 and name ca)
       (resid 12 and name c )(resid 13 and name n ) 1.0 -170.0 50.0 2
!! s13 
assign (resid 13 and name n )(resid 13 and name ca)
       (resid 13 and name c )(resid 14 and name n ) 1.0 140.0 50.0 2
!! p14
assign (resid 14 and name n )(resid 14 and name ca)
       (resid 14 and name c )(resid 15 and name n ) 1.0 -5.0 50.0 2
!! a15
assign (resid 15 and name n )(resid 15 and name ca)
       (resid 15 and name c )(resid 16 and name n ) 1.0 -15.0 50.0 2
!! i16
assign (resid 16 and name n )(resid 16 and name ca)
       (resid 16 and name c )(resid 17 and name n ) 1.0 -20.0 50.0 2
!! r17
assign (resid 17 and name n )(resid 17 and name ca)
       (resid 17 and name c )(resid 18 and name n ) 1.0 -40.0 50.0 2
!! r18
assign (resid 18 and name n )(resid 18 and name ca)
       (resid 18 and name c )(resid 19 and name n ) 1.0 -5.0 50.0 2
!! l19
assign (resid 19 and name n )(resid 19 and name ca)
       (resid 19 and name c )(resid 20 and name n ) 1.0 -35.0 50.0 2
!!l20
assign (resid 20 and name n )(resid 20 and name ca)
       (resid 20 and name c )(resid 21 and name n ) 1.0 -30.0 50.0 2
!! a21
assign (resid 21 and name n )(resid 21 and name ca)
       (resid 21 and name c )(resid 22 and name n ) 1.0 -30.0 50.0 2
!! e22
assign (resid 22 and name n )(resid 22 and name ca)
       (resid 22 and name c )(resid 23 and name n ) 1.0 -30.0 50.0 2
!! h23
assign (resid 23 and name n )(resid 23 and name ca)
       (resid 23 and name c )(resid 24 and name n ) 1.0 -10.0 50.0 2
!! n24
assign (resid 24 and name n )(resid 24 and name ca)
       (resid 24 and name c )(resid 25 and name n ) 1.0 70.0 50.0 2
!! l25
assign (resid 25 and name n )(resid 25 and name ca)
       (resid 25 and name c )(resid 26 and name n ) 1.0 130.0 50.0 2
!! d26
assign (resid 26 and name n )(resid 26 and name ca)
       (resid 26 and name c )(resid 27 and name n ) 1.0 120.0 50.0 2
!! a27
assign (resid 27 and name n )(resid 27 and name ca)
       (resid 27 and name c )(resid 28 and name n ) 1.0 -10.0 50.0 2
!! s28
assign (resid 28 and name n )(resid 28 and name ca)
       (resid 28 and name c )(resid 29 and name n ) 1.0 -30.0 50.0 2
!! a29
assign (resid 29 and name n )(resid 29 and name ca)
       (resid 29 and name c )(resid 30 and name n ) 1.0 -25.0 50.0 2
!! i30
assign (resid 30 and name n )(resid 30 and name ca)
       (resid 30 and name c )(resid 31 and name n ) 1.0 135.0 50.0 2
!! k31
assign (resid 31 and name n )(resid 31 and name ca)
       (resid 31 and name c )(resid 32 and name n ) 1.0 110.0 145.0 2
!! g32
assign (resid 32 and name n )(resid 32 and name ca)
       (resid 32 and name c )(resid 33 and name n ) 1.0 90.0 85.0 2
!! t33
assign (resid 33 and name n )(resid 33 and name ca)
       (resid 33 and name c )(resid 34 and name n ) 1.0 -5.0 90.0 2
!! g34
assign (resid 34 and name n )(resid 34 and name ca)
       (resid 34 and name c )(resid 35 and name n ) 1.0 180.0 50.0 2
!! v35
assign (resid 35 and name n )(resid 35 and name ca)
       (resid 35 and name c )(resid 36 and name n ) 1.0 60.0 95.0 2
!! g37
assign (resid 37 and name n )(resid 37 and name ca)
       (resid 37 and name c )(resid 38 and name n ) 1.0 0.0 65.0 2
!! r38
assign (resid 38 and name n )(resid 38 and name ca)
       (resid 38 and name c )(resid 39 and name n ) 1.0 140.0 55.0 2
!! l39
assign (resid 39 and name n )(resid 39 and name ca)
       (resid 39 and name c )(resid 40 and name n ) 1.0 125.0 50.0 2
!! t40
assign (resid 40 and name n )(resid 40 and name ca)
       (resid 40 and name c )(resid 41 and name n ) 1.0 -160.0 50.0 2
!! r41
assign (resid 41 and name n )(resid 41 and name ca)
       (resid 41 and name c )(resid 42 and name n ) 1.0 -30.0 50.0 2
!! e42
assign (resid 42 and name n )(resid 42 and name ca)
       (resid 42 and name c )(resid 43 and name n ) 1.0 -5.0 50.0 2
!! d43
assign (resid 43 and name n )(resid 43 and name ca)
       (resid 43 and name c )(resid 44 and name n ) 1.0 -40.0 50.0 2
!! v44
assign (resid 44 and name n )(resid 44 and name ca)
       (resid 44 and name c )(resid 45 and name n ) 1.0 -30.0 50.0 2
!! e45
assign (resid 45 and name n )(resid 45 and name ca)
       (resid 45 and name c )(resid 46 and name n ) 1.0 -45.0 50.0 2
!! k46
assign (resid 46 and name n )(resid 46 and name ca)
       (resid 46 and name c )(resid 47 and name n ) 1.0 0.0 50.0 2
!! h47
assign (resid 47 and name n )(resid 47 and name ca)
       (resid 47 and name c )(resid 48 and name n ) 1.0 -30.0 50.0 2


!Remark chi1 torsion angle restraints
!! l12
assign (resid 12 and name n )(resid 12 and name ca)
       (resid 12 and name cb)(resid 12 and name cg) 1.0 -60.0 45.0 2
!! p14
assign (resid 14 and name n )(resid 14 and name ca)
       (resid 14 and name cb)(resid 14 and name cg) 1.0 0.0 25.0 2
!! i16
assign (resid 16 and name n )(resid 16 and name ca)
       (resid 16 and name cb)(resid 16 and name cg1) 1.0 180.0 30.0 2
!! r17
assign (resid 17 and name n )(resid 17 and name ca)
       (resid 17 and name cb)(resid 17 and name cg) 1.0 -60.0 30.0 2
!! r18
assign (resid 18 and name n )(resid 18 and name ca)
       (resid 18 and name cb)(resid 18 and name cg) 1.0 -60.0 30.0 2
!! l19
assign (resid 19 and name n )(resid 19 and name ca)
       (resid 19 and name cb)(resid 19 and name cg) 1.0 180.0 30.0 2
!! l20
assign (resid 20 and name n )(resid 20 and name ca)
       (resid 20 and name cb)(resid 20 and name cg) 1.0 -60.0 30.0 2
!! e22
assign (resid 22 and name n )(resid 22 and name ca)
       (resid 22 and name cb)(resid 22 and name cg) 1.0 180.0 30.0 2
!! h23
assign (resid 23 and name n )(resid 23 and name ca)
       (resid 23 and name cb)(resid 23 and name cg) 1.0 -60.0 30.0 2
!! l25
assign (resid 25 and name n )(resid 25 and name ca)
       (resid 25 and name cb)(resid 25 and name cg) 1.0 -60.0 30.0 2
!! i30
assign (resid 30 and name n )(resid 30 and name ca)
       (resid 30 and name cb)(resid 30 and name cg1) 1.0 -60.0 30.0 2
!! t33
assign (resid 33 and name n )(resid 33 and name ca)
       (resid 33 and name cb)(resid 33 and name og1) 1.0 60.0 30.0 2
!! v35
assign (resid 35 and name n )(resid 35 and name ca)
       (resid 35 and name cb)(resid 35 and name cg1) 1.0 180.0 30.0 2
!! l39
assign (resid 39 and name n )(resid 39 and name ca)
       (resid 39 and name cb)(resid 39 and name cg) 1.0 180.0 30.0 2
!! t40
assign (resid 40 and name n )(resid 40 and name ca)
       (resid 40 and name cb)(resid 40 and name og1) 1.0 60.0 30.0 2
!! r41
assign (resid 41 and name n )(resid 41 and name ca)
       (resid 41 and name cb)(resid 41 and name cg) 1.0 180.0 30.0 2
!! d43
assign (resid 43 and name n )(resid 43 and name ca)
       (resid 43 and name cb)(resid 43 and name cg) 1.0 -60.0 30.0 2
!! v44
assign (resid 44 and name n )(resid 44 and name ca)
       (resid 44 and name cb)(resid 44 and name cg1) 1.0 180.0 30.0 2
!! h47
assign (resid 47 and name n )(resid 47 and name ca)
       (resid 47 and name cb)(resid 47 and name cg) 1.0 180.0 30.0 2
!! l48
assign (resid 48 and name n )(resid 48 and name ca)
       (resid 48 and name cb)(resid 48 and name cg) 1.0 -60.0 30.0 2


  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had 301 H/Q atoms
  Start of MODEL    1
    1    H    LEU  12           HN       LEU  12   3.437   5.311  -0.512
    2    HA   LEU  12           HA       LEU  12   2.091   2.715  -0.647
    3   1HB   LEU  12           HB2      LEU  12   2.878   4.313  -3.064
    4   2HB   LEU  12           HB1      LEU  12   1.437   3.340  -2.806
    5    HG   LEU  12           HG       LEU  12   2.081   6.014  -1.522
    6   1HD1  LEU  12          HD12      LEU  12   1.097   5.742  -3.939
    7   2HD1  LEU  12          HD11      LEU  12  -0.382   5.288  -3.098
    8   3HD1  LEU  12          HD13      LEU  12   0.329   6.876  -2.834
    9   1HD2  LEU  12          HD21      LEU  12   0.076   3.881  -0.857
   10   2HD2  LEU  12          HD23      LEU  12   0.972   4.942   0.226
   11   3HD2  LEU  12          HD22      LEU  12  -0.399   5.566  -0.684
   12    H    SER  13           HN       SER  13   2.751   1.377  -2.736
   13    HA   SER  13           HA       SER  13   5.694   1.200  -2.947
   14   1HB   SER  13           HB2      SER  13   4.116  -0.586  -1.357
   15   2HB   SER  13           HB1      SER  13   4.768  -1.485  -2.740
   16    HG   SER  13           HG1      SER  13   6.398  -1.410  -1.254
   17    HA   PRO  14           HA       PRO  14   4.984   0.220  -7.175
   18   1HB   PRO  14           HB2      PRO  14   6.637  -2.086  -7.413
   19   2HB   PRO  14           HB1      PRO  14   7.061  -0.420  -7.811
   20   1HG   PRO  14           HG2      PRO  14   7.928  -2.018  -5.511
   21   2HG   PRO  14           HG1      PRO  14   8.512  -0.434  -6.028
   22   1HD   PRO  14           HD1      PRO  14   6.848  -0.983  -3.775
   23   2HD   PRO  14           HD2      PRO  14   7.275   0.609  -4.427
   24    H    ALA  15           HN       ALA  15   4.422  -2.123  -4.740
   25    HA   ALA  15           HA       ALA  15   3.044  -3.967  -6.619
   26   1HB   ALA  15           HB3      ALA  15   4.620  -4.748  -4.744
   27   2HB   ALA  15           HB2      ALA  15   3.309  -4.343  -3.641
   28   3HB   ALA  15           HB1      ALA  15   3.068  -5.571  -4.879
   29    H    ILE  16           HN       ILE  16   2.274  -1.266  -4.842
   30    HA   ILE  16           HA       ILE  16  -0.240  -2.038  -3.683
   31    HB   ILE  16           HB       ILE  16   1.076   0.092  -3.207
   32   1HG1  ILE  16          HG12      ILE  16  -1.864   0.418  -3.911
   33   2HG1  ILE  16          HG11      ILE  16  -1.275  -0.346  -2.440
   34   1HG2  ILE  16          HG21      ILE  16   1.165   0.549  -5.786
   35   2HG2  ILE  16          HG23      ILE  16  -0.431   1.250  -5.544
   36   3HG2  ILE  16          HG22      ILE  16   0.959   1.910  -4.691
   37   1HD1  ILE  16           HD3      ILE  16  -0.042   1.777  -1.898
   38   2HD1  ILE  16           HD2      ILE  16  -0.810   2.529  -3.292
   39   3HD1  ILE  16           HD1      ILE  16  -1.789   1.977  -1.939
   40    NH1  ARG  17           NH1      ARG  17   1.307   3.462 -12.007
   41    NH2  ARG  17           NH2      ARG  17   0.855   5.075 -10.453
   42    H    ARG  17           HN       ARG  17   0.662  -0.838  -6.870
   43    HA   ARG  17           HA       ARG  17  -2.007  -0.439  -7.845
   44   1HB   ARG  17           HB2      ARG  17   0.537  -1.112  -9.345
   45   2HB   ARG  17           HB1      ARG  17  -0.954  -0.551 -10.095
   46   1HG   ARG  17           HG2      ARG  17  -0.838   1.504  -8.651
   47   2HG   ARG  17           HG1      ARG  17   0.729   0.956  -8.068
   48   1HD   ARG  17           HD2      ARG  17   1.584   0.953 -10.403
   49   2HD   ARG  17           HD1      ARG  17   0.020   1.540 -10.965
   50    HE   ARG  17           HE       ARG  17   1.422   3.173  -8.926
   51   1HH1  ARG  17          HH11      ARG  17   1.489   2.502 -12.216
   52   2HH1  ARG  17          HH12      ARG  17   1.285   4.138 -12.743
   53   1HH2  ARG  17          HH21      ARG  17   0.698   5.323  -9.497
   54   2HH2  ARG  17          HH22      ARG  17   0.826   5.778 -11.164
   55    NH1  ARG  18           NH1      ARG  18   4.367  -5.322 -12.453
   56    NH2  ARG  18           NH2      ARG  18   3.086  -7.021 -13.287
   57    H    ARG  18           HN       ARG  18   0.228  -3.184  -8.148
   58    HA   ARG  18           HA       ARG  18  -1.698  -4.842  -9.538
   59   1HB   ARG  18           HB2      ARG  18   0.775  -5.687  -8.008
   60   2HB   ARG  18           HB1      ARG  18  -0.077  -6.635  -9.221
   61   1HG   ARG  18           HG2      ARG  18   0.423  -4.160 -10.459
   62   2HG   ARG  18           HG1      ARG  18   1.908  -4.541  -9.596
   63   1HD   ARG  18           HD1      ARG  18   1.959  -6.776 -10.654
   64   2HD   ARG  18           HD2      ARG  18   0.460  -6.413 -11.504
   65    HE   ARG  18           HE       ARG  18   1.845  -4.451 -12.520
   66   1HH1  ARG  18          HH11      ARG  18   4.423  -4.457 -11.954
   67   2HH1  ARG  18          HH12      ARG  18   5.198  -5.748 -12.808
   68   1HH2  ARG  18          HH21      ARG  18   2.182  -7.429 -13.413
   69   2HH2  ARG  18          HH22      ARG  18   3.896  -7.475 -13.657
   70    H    LEU  19           HN       LEU  19  -1.336  -3.921  -6.302
   71    HA   LEU  19           HA       LEU  19  -2.244  -6.308  -4.982
   72   1HB   LEU  19           HB2      LEU  19  -1.203  -4.160  -3.964
   73   2HB   LEU  19           HB1      LEU  19  -2.844  -3.529  -3.990
   74    HG   LEU  19           HG       LEU  19  -3.358  -5.923  -2.882
   75   1HD1  LEU  19          HD13      LEU  19  -0.752  -6.296  -3.077
   76   2HD1  LEU  19          HD12      LEU  19  -0.694  -5.291  -1.632
   77   3HD1  LEU  19          HD11      LEU  19  -1.594  -6.805  -1.616
   78   1HD2  LEU  19          HD21      LEU  19  -2.243  -3.498  -1.429
   79   2HD2  LEU  19          HD23      LEU  19  -3.924  -3.746  -1.890
   80   3HD2  LEU  19          HD22      LEU  19  -3.185  -4.777  -0.670
   81    H    LEU  20           HN       LEU  20  -3.886  -3.665  -6.579
   82    HA   LEU  20           HA       LEU  20  -6.530  -4.479  -5.622
   83   1HB   LEU  20           HB2      LEU  20  -5.588  -2.473  -7.675
   84   2HB   LEU  20           HB1      LEU  20  -7.293  -2.780  -7.366
   85    HG   LEU  20           HG       LEU  20  -5.533  -2.274  -5.001
   86   1HD1  LEU  20          HD11      LEU  20  -6.243  -0.270  -7.131
   87   2HD1  LEU  20          HD13      LEU  20  -6.190   0.244  -5.448
   88   3HD1  LEU  20          HD12      LEU  20  -4.751  -0.425  -6.210
   89   1HD2  LEU  20          HD21      LEU  20  -7.951  -2.810  -4.781
   90   2HD2  LEU  20          HD23      LEU  20  -7.599  -1.187  -4.196
   91   3HD2  LEU  20          HD22      LEU  20  -8.344  -1.411  -5.776
   92    H    ALA  21           HN       ALA  21  -4.523  -5.022  -8.428
   93    HA   ALA  21           HA       ALA  21  -6.715  -6.312  -9.916
   94   1HB   ALA  21           HB3      ALA  21  -4.866  -4.957 -11.009
   95   2HB   ALA  21           HB2      ALA  21  -3.774  -6.281 -10.617
   96   3HB   ALA  21           HB1      ALA  21  -5.133  -6.554 -11.704
   97    H    GLU  22           HN       GLU  22  -4.568  -7.191  -7.506
   98    HA   GLU  22           HA       GLU  22  -4.230  -9.979  -8.398
   99   1HB   GLU  22           HB2      GLU  22  -2.396  -8.911  -7.183
  100   2HB   GLU  22           HB1      GLU  22  -3.460  -8.593  -5.817
  101   1HG   GLU  22           HG2      GLU  22  -3.488 -10.812  -5.150
  102   2HG   GLU  22           HG1      GLU  22  -3.265 -11.416  -6.790
  103    H    HIS  23           HN       HIS  23  -5.920  -8.222  -5.821
  104    HA   HIS  23           HA       HIS  23  -7.390 -10.709  -5.120
  105   1HB   HIS  23           HB2      HIS  23  -7.651  -8.039  -3.741
  106   2HB   HIS  23           HB1      HIS  23  -7.991  -9.641  -3.091
  107    HD1  HIS  23           HD1      HIS  23  -5.548 -11.102  -3.493
  108    HD2  HIS  23           HD2      HIS  23  -5.341  -7.146  -2.611
  109    HE1  HIS  23           HE1      HIS  23  -3.313 -10.777  -2.602
  110    H    ASN  24           HN       ASN  24  -7.707  -8.282  -7.277
  111    HA   ASN  24           HA       ASN  24  -9.537  -7.330  -8.413
  112   1HB   ASN  24           HB2      ASN  24 -10.219 -10.116  -7.752
  113   2HB   ASN  24           HB1      ASN  24 -11.615  -9.095  -8.091
  114   1HD2  ASN  24          HD22      ASN  24  -8.792  -9.198 -11.083
  115   2HD2  ASN  24          HD21      ASN  24  -8.291  -9.006  -9.473
  116    H    LEU  25           HN       LEU  25  -9.852  -5.552  -7.020
  117    HA   LEU  25           HA       LEU  25 -12.349  -5.748  -5.424
  118   1HB   LEU  25           HB2      LEU  25  -9.646  -4.908  -4.408
  119   2HB   LEU  25           HB1      LEU  25 -11.100  -4.232  -3.690
  120    HG   LEU  25           HG       LEU  25 -10.615  -7.218  -4.008
  121   1HD1  LEU  25          HD12      LEU  25  -8.935  -6.178  -2.499
  122   2HD1  LEU  25          HD11      LEU  25 -10.241  -5.462  -1.558
  123   3HD1  LEU  25          HD13      LEU  25 -10.051  -7.212  -1.611
  124   1HD2  LEU  25          HD21      LEU  25 -12.879  -5.584  -3.153
  125   2HD2  LEU  25          HD23      LEU  25 -12.808  -7.317  -3.439
  126   3HD2  LEU  25          HD22      LEU  25 -12.357  -6.666  -1.869
  127    H    ASP  26           HN       ASP  26 -13.599  -3.939  -5.541
  128    HA   ASP  26           HA       ASP  26 -12.722  -1.854  -7.430
  129   1HB   ASP  26           HB2      ASP  26 -15.347  -2.465  -6.068
  130   2HB   ASP  26           HB1      ASP  26 -15.109  -1.016  -7.042
  131    H    ALA  27           HN       ALA  27 -11.488  -0.278  -6.598
  132    HA   ALA  27           HA       ALA  27 -11.418   0.482  -3.847
  133   1HB   ALA  27           HB1      ALA  27  -9.957   1.097  -6.126
  134   2HB   ALA  27           HB3      ALA  27 -10.700   2.633  -5.689
  135   3HB   ALA  27           HB2      ALA  27  -9.695   1.777  -4.523
  136    H    SER  28           HN       SER  28 -13.643   1.205  -6.325
  137    HA   SER  28           HA       SER  28 -14.541   3.792  -5.528
  138   1HB   SER  28           HB2      SER  28 -16.051   1.495  -6.820
  139   2HB   SER  28           HB1      SER  28 -16.674   3.150  -6.681
  140    HG   SER  28           HG1      SER  28 -15.568   3.150  -8.568
  141    H    ALA  29           HN       ALA  29 -15.108   0.621  -4.208
  142    HA   ALA  29           HA       ALA  29 -17.312   1.546  -2.492
  143   1HB   ALA  29           HB3      ALA  29 -16.979  -0.834  -3.499
  144   2HB   ALA  29           HB2      ALA  29 -15.859  -1.067  -2.161
  145   3HB   ALA  29           HB1      ALA  29 -17.551  -0.699  -1.839
  146    H    ILE  30           HN       ILE  30 -13.931   1.539  -2.407
  147    HA   ILE  30           HA       ILE  30 -13.831   1.548   0.561
  148    HB   ILE  30           HB       ILE  30 -11.542   1.776  -1.412
  149   1HG1  ILE  30          HG12      ILE  30 -12.710  -0.309  -1.854
  150   2HG1  ILE  30          HG11      ILE  30 -11.237  -0.687  -0.975
  151   1HG2  ILE  30          HG22      ILE  30 -11.767   1.632   1.545
  152   2HG2  ILE  30          HG21      ILE  30 -10.559   0.567   0.843
  153   3HG2  ILE  30          HG23      ILE  30 -10.482   2.299   0.548
  154   1HD1  ILE  30           HD1      ILE  30 -12.768  -0.500   1.156
  155   2HD1  ILE  30           HD3      ILE  30 -14.087  -0.711   0.011
  156   3HD1  ILE  30           HD2      ILE  30 -12.854  -1.955   0.173
  157    H    LYS  31           HN       LYS  31 -13.168   3.331   1.743
  158    HA   LYS  31           HA       LYS  31 -13.413   5.920   0.316
  159   1HB   LYS  31           HB2      LYS  31 -13.283   5.330   3.285
  160   2HB   LYS  31           HB1      LYS  31 -13.646   6.893   2.561
  161   1HG   LYS  31           HG2      LYS  31 -15.665   5.994   1.524
  162   2HG   LYS  31           HG1      LYS  31 -15.274   4.373   2.086
  163   1HD   LYS  31           HD2      LYS  31 -15.529   5.049   4.404
  164   2HD   LYS  31           HD1      LYS  31 -15.711   6.737   3.939
  165   1HE   LYS  31           HE2      LYS  31 -17.600   5.028   2.519
  166   2HE   LYS  31           HE1      LYS  31 -17.780   4.877   4.262
  167   1HZ   LYS  31           HZ2      LYS  31 -17.500   7.562   3.148
  168   2HZ   LYS  31           HZ1      LYS  31 -18.978   6.758   2.915
  169   3HZ   LYS  31           HZ3      LYS  31 -18.398   7.028   4.488
  170    H    GLY  32           HN       GLY  32 -11.644   7.003  -0.264
  171   1HA   GLY  32           HA2      GLY  32  -9.041   6.248   0.940
  172   2HA   GLY  32           HA1      GLY  32  -9.253   7.196  -0.531
  173    H    THR  33           HN       THR  33  -9.419   7.290   2.981
  174    HA   THR  33           HA       THR  33  -9.868  10.173   3.077
  175    HB   THR  33           HB       THR  33  -9.424   9.849   5.557
  176    HG1  THR  33           HG1      THR  33  -8.279   7.687   4.430
  177   1HG2  THR  33          HG21      THR  33 -11.384   8.205   3.998
  178   2HG2  THR  33          HG23      THR  33 -11.132   7.757   5.682
  179   3HG2  THR  33          HG22      THR  33 -11.692   9.376   5.277
  180    H    GLY  34           HN       GLY  34  -7.569   9.261   1.528
  181   1HA   GLY  34           HA2      GLY  34  -5.121   9.662   2.947
  182   2HA   GLY  34           HA1      GLY  34  -5.319   9.857   1.208
  183    H    VAL  35           HN       VAL  35  -3.631  11.581   2.213
  184    HA   VAL  35           HA       VAL  35  -4.767  13.974   3.345
  185    HB   VAL  35           HB       VAL  35  -2.216  13.649   1.741
  186   1HG1  VAL  35          HG11      VAL  35  -3.310  15.811   3.554
  187   2HG1  VAL  35          HG13      VAL  35  -1.585  15.656   3.235
  188   3HG1  VAL  35          HG12      VAL  35  -2.699  15.979   1.911
  189   1HG2  VAL  35          HG21      VAL  35  -2.767  13.471   4.724
  190   2HG2  VAL  35          HG23      VAL  35  -2.289  12.136   3.681
  191   3HG2  VAL  35          HG22      VAL  35  -1.164  13.454   3.993
  192    H    GLY  36           HN       GLY  36  -6.647  14.139   1.901
  193   1HA   GLY  36           HA2      GLY  36  -7.218  16.079   0.358
  194   2HA   GLY  36           HA1      GLY  36  -5.959  15.458  -0.703
  195    H    GLY  37           HN       GLY  37  -7.709  13.039   0.904
  196   1HA   GLY  37           HA2      GLY  37  -9.597  11.746   0.230
  197   2HA   GLY  37           HA1      GLY  37  -9.797  12.812  -1.158
  198    NH1  ARG  38           NH1      ARG  38  -0.872  10.519  -4.048
  199    NH2  ARG  38           NH2      ARG  38  -0.807  12.726  -3.458
  200    H    ARG  38           HN       ARG  38  -6.735  11.347  -0.338
  201    HA   ARG  38           HA       ARG  38  -6.769   9.942  -2.946
  202   1HB   ARG  38           HB2      ARG  38  -4.609  10.616  -0.955
  203   2HB   ARG  38           HB1      ARG  38  -4.320   9.483  -2.271
  204   1HG   ARG  38           HG2      ARG  38  -4.599  11.124  -3.919
  205   2HG   ARG  38           HG1      ARG  38  -5.568  12.154  -2.871
  206   1HD   ARG  38           HD2      ARG  38  -3.269  13.067  -3.209
  207   2HD   ARG  38           HD1      ARG  38  -3.579  12.681  -1.517
  208    HE   ARG  38           HE       ARG  38  -2.264  10.578  -1.882
  209   1HH1  ARG  38          HH11      ARG  38  -1.284   9.615  -3.936
  210   2HH1  ARG  38          HH12      ARG  38  -0.122  10.651  -4.696
  211   1HH2  ARG  38          HH21      ARG  38  -1.171  13.476  -2.905
  212   2HH2  ARG  38          HH22      ARG  38  -0.056  12.895  -4.097
  213    H    LEU  39           HN       LEU  39  -5.954   7.711  -3.055
  214    HA   LEU  39           HA       LEU  39  -7.082   6.112  -0.822
  215   1HB   LEU  39           HB2      LEU  39  -7.710   5.732  -3.272
  216   2HB   LEU  39           HB1      LEU  39  -6.091   5.073  -3.477
  217    HG   LEU  39           HG       LEU  39  -6.809   3.698  -1.280
  218   1HD1  LEU  39          HD11      LEU  39  -9.069   4.926  -1.373
  219   2HD1  LEU  39          HD13      LEU  39  -9.417   3.951  -2.797
  220   3HD1  LEU  39          HD12      LEU  39  -9.140   3.172  -1.242
  221   1HD2  LEU  39          HD21      LEU  39  -7.601   3.053  -4.142
  222   2HD2  LEU  39          HD23      LEU  39  -6.054   2.690  -3.383
  223   3HD2  LEU  39          HD22      LEU  39  -7.515   1.871  -2.840
  224    H    THR  40           HN       THR  40  -5.670   5.581   0.726
  225    HA   THR  40           HA       THR  40  -2.816   5.169   0.013
  226    HB   THR  40           HB       THR  40  -2.375   5.375   2.412
  227    HG1  THR  40           HG1      THR  40  -5.106   4.747   2.365
  228   1HG2  THR  40          HG22      THR  40  -3.053   7.540   1.259
  229   2HG2  THR  40          HG21      THR  40  -4.708   7.222   1.770
  230   3HG2  THR  40          HG23      THR  40  -3.452   7.502   2.973
  231    NH1  ARG  41           NH1      ARG  41   2.287  -2.313   3.110
  232    NH2  ARG  41           NH2      ARG  41   0.800  -3.898   3.819
  233    H    ARG  41           HN       ARG  41  -2.055   3.430   2.013
  234    HA   ARG  41           HA       ARG  41  -3.201   0.897   0.982
  235   1HB   ARG  41           HB2      ARG  41  -0.684   1.386   1.124
  236   2HB   ARG  41           HB1      ARG  41  -0.858   1.174   2.863
  237   1HG   ARG  41           HG2      ARG  41  -1.772  -1.084   2.517
  238   2HG   ARG  41           HG1      ARG  41  -1.670  -0.874   0.772
  239   1HD   ARG  41           HD2      ARG  41   0.679  -0.948   0.771
  240   2HD   ARG  41           HD1      ARG  41   0.790  -0.496   2.471
  241    HE   ARG  41           HE       ARG  41  -0.335  -3.154   1.706
  242   1HH1  ARG  41          HH11      ARG  41   2.505  -1.562   2.488
  243   2HH1  ARG  41          HH12      ARG  41   2.955  -2.607   3.795
  244   1HH2  ARG  41          HH21      ARG  41  -0.096  -4.334   3.727
  245   2HH2  ARG  41          HH22      ARG  41   1.443  -4.217   4.515
  246    H    GLU  42           HN       GLU  42  -3.052   2.822   3.867
  247    HA   GLU  42           HA       GLU  42  -3.871   0.724   5.694
  248   1HB   GLU  42           HB2      GLU  42  -3.679   3.712   5.820
  249   2HB   GLU  42           HB1      GLU  42  -4.564   2.855   7.077
  250   1HG   GLU  42           HG2      GLU  42  -2.590   1.453   7.536
  251   2HG   GLU  42           HG1      GLU  42  -1.702   2.259   6.246
  252    H    ASP  43           HN       ASP  43  -5.466   2.120   3.188
  253    HA   ASP  43           HA       ASP  43  -8.116   2.154   4.537
  254   1HB   ASP  43           HB2      ASP  43  -7.156   3.084   1.828
  255   2HB   ASP  43           HB1      ASP  43  -8.868   2.990   2.234
  256    H    VAL  44           HN       VAL  44  -6.611   0.759   1.627
  257    HA   VAL  44           HA       VAL  44  -8.786  -1.070   1.129
  258    HB   VAL  44           HB       VAL  44  -5.902  -1.204   0.209
  259   1HG1  VAL  44          HG12      VAL  44  -8.443  -2.572  -0.737
  260   2HG1  VAL  44          HG11      VAL  44  -6.943  -2.550  -1.661
  261   3HG1  VAL  44          HG13      VAL  44  -7.000  -3.350  -0.092
  262   1HG2  VAL  44          HG21      VAL  44  -8.394   0.069  -0.966
  263   2HG2  VAL  44          HG23      VAL  44  -6.904   0.884  -0.500
  264   3HG2  VAL  44          HG22      VAL  44  -6.917  -0.201  -1.887
  265    H    GLU  45           HN       GLU  45  -5.808  -1.259   2.967
  266    HA   GLU  45           HA       GLU  45  -5.624  -4.049   3.346
  267   1HB   GLU  45           HB2      GLU  45  -4.003  -2.250   4.140
  268   2HB   GLU  45           HB1      GLU  45  -5.080  -2.012   5.511
  269   1HG   GLU  45           HG2      GLU  45  -4.889  -4.594   5.822
  270   2HG   GLU  45           HG1      GLU  45  -3.470  -4.460   4.787
  271    H    LYS  46           HN       LYS  46  -7.246  -1.697   5.478
  272    HA   LYS  46           HA       LYS  46  -8.385  -3.450   7.318
  273   1HB   LYS  46           HB2      LYS  46  -9.057  -0.783   6.277
  274   2HB   LYS  46           HB1      LYS  46 -10.429  -1.658   6.945
  275   1HG   LYS  46           HG2      LYS  46  -9.225  -2.031   9.039
  276   2HG   LYS  46           HG1      LYS  46  -7.775  -1.291   8.371
  277   1HD   LYS  46           HD2      LYS  46  -8.520   0.752   8.969
  278   2HD   LYS  46           HD1      LYS  46  -9.971   0.521   8.001
  279   1HE   LYS  46           HE2      LYS  46 -10.609   0.914  10.330
  280   2HE   LYS  46           HE1      LYS  46 -10.993  -0.747   9.896
  281   1HZ   LYS  46           HZ3      LYS  46  -8.823  -1.384  10.881
  282   2HZ   LYS  46           HZ2      LYS  46  -8.661   0.207  11.453
  283   3HZ   LYS  46           HZ1      LYS  46  -9.941  -0.765  11.999
  284    H    HIS  47           HN       HIS  47  -9.376  -2.830   4.019
  285    HA   HIS  47           HA       HIS  47 -11.899  -4.250   4.219
  286   1HB   HIS  47           HB2      HIS  47 -11.128  -2.518   2.435
  287   2HB   HIS  47           HB1      HIS  47 -10.365  -3.900   1.653
  288    HD1  HIS  47           HD1      HIS  47 -13.737  -2.915   2.839
  289    HD2  HIS  47           HD2      HIS  47 -12.063  -5.468   0.166
  290    HE1  HIS  47           HE1      HIS  47 -15.612  -3.857   1.617
  291    H    LEU  48           HN       LEU  48  -8.629  -5.097   3.207
  292    HA   LEU  48           HA       LEU  48  -9.269  -7.737   2.270
  293   1HB   LEU  48           HB2      LEU  48  -6.771  -6.305   3.074
  294   2HB   LEU  48           HB1      LEU  48  -6.715  -8.056   2.912
  295    HG   LEU  48           HG       LEU  48  -8.027  -6.460   0.736
  296   1HD1  LEU  48          HD12      LEU  48  -5.033  -6.823   1.098
  297   2HD1  LEU  48          HD11      LEU  48  -5.804  -6.236  -0.373
  298   3HD1  LEU  48          HD13      LEU  48  -5.898  -5.290   1.110
  299   1HD2  LEU  48          HD21      LEU  48  -7.795  -9.076   1.028
  300   2HD2  LEU  48          HD23      LEU  48  -7.553  -8.352  -0.558
  301   3HD2  LEU  48          HD22      LEU  48  -6.164  -8.800   0.426