*HEADER   MUSCLE PROTEIN                          13-AUG-96   1NCT    
*TITLE    TITIN MODULE M5, N-TERMINALLY EXTENDED, NMR                 
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: TITIN;                                           
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: N-TERMINALLY EXTENDED MODULE M5;                 
*COMPND  4 SYNONYM: CONNECTIN, NEXTM5;                                
*COMPND  5 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
*SOURCE  3 ORGANISM_COMMON: HUMAN;                                    
*SOURCE  4 TISSUE: CARDIAC MUSCLE;                                    
*SOURCE  5 ORGANELLE: CYTOPLASMA/SARCOMERE;                           
*SOURCE  6 PLASMID: PET8C;                                            
*SOURCE  7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                       
*SOURCE  8 EXPRESSION_SYSTEM_STRAIN: BL21 PLYS                        
*KEYWDS   CELL ADHESION, GLYCOPROTEIN, TRANSMEMBRANE, REPEAT, BRAIN,  
*KEYWDS  2 IMMUNOGLOBULIN FOLD, ALTERNATIVE SPLICING, SIGNAL,         
*KEYWDS  3 MUSCLE PROTEIN                                             
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   M.PFUHL,A.PASTORE                                           
*REVDAT  1   08-NOV-96 1NCT    0                                      

! dihedral restraints for the phi angle 
! in next m5 based on Jhnha couplings from a 
! 15N HMQC-J at T=310 K 14.7.95
! a total of 87 out of 95 possible Jhnha values have been
! measured. Of these 45 could be converted into dihedral
! angle restraints by correlation with beta sheet noes
! 
! if Jhnha > 8.8 Hz and beta strand NOEs => phi = -120.0 
!
set message=off echo=off end
restraints dihedral reset
  !!   A-1 
 assign (resid   6 and name c )   
        (resid   7 and name n ) 
        (resid   7 and name ca)  
        (resid   7 and name c )  1.0 -120.0 30.0 2
  !!   R1 
 assign (resid   7 and name c )   
        (resid   8 and name n ) 
        (resid   8 and name ca)  
        (resid   8 and name c )  1.0 -120.0 30.0 2
  !!   I2 
 assign (resid   8 and name c )   
        (resid   9 and name n ) 
        (resid   9 and name ca)  
        (resid   9 and name c )  1.0 -120.0 30.0 2
  !!   L3 
 assign (resid   9 and name c )   
        (resid  10 and name n ) 
        (resid  10 and name ca)  
        (resid  10 and name c )  1.0 -120.0 30.0 2
  !!   T4 
 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 30.0 2

  !!   R7 
 assign (resid  13 and name c )   
        (resid  14 and name n ) 
        (resid  14 and name ca)  
        (resid  14 and name c )  1.0 -120.0 30.0 2

  !!   T10 
 assign (resid  16 and name c )   
        (resid  17 and name n ) 
        (resid  17 and name ca)  
        (resid  17 and name c )  1.0 -120.0 30.0 2

  !!   V11 
 assign (resid  17 and name c )   
        (resid  18 and name n ) 
        (resid  18 and name ca)  
        (resid  18 and name c )  1.0 -120.0 30.0 2

  !!   Y12 
 assign (resid  18 and name c )   
        (resid  19 and name n ) 
        (resid  19 and name ca)  
        (resid  19 and name c )  1.0 -120.0 30.0 2

  !!   A17 
 assign (resid  23 and name c )   
        (resid  24 and name n ) 
        (resid  24 and name ca)  
        (resid  24 and name c )  1.0 -120.0 30.0 2

  !!   R18 
 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

  !!   S20 
 assign (resid  26 and name c )   
        (resid  27 and name n ) 
        (resid  27 and name ca)  
        (resid  27 and name c )  1.0 -120.0 30.0 2

  !!   C21 
 assign (resid  27 and name c )   
        (resid  28 and name n ) 
        (resid  28 and name ca)  
        (resid  28 and name c )  1.0 -120.0 30.0 2

  !!   D22 
 assign (resid  28 and name c )   
        (resid  29 and name n ) 
        (resid  29 and name ca)  
        (resid  29 and name c )  1.0 -120.0 30.0 2

  !!   T23 
 assign (resid  29 and name c )   
        (resid  30 and name n ) 
        (resid  30 and name ca)  
        (resid  30 and name c )  1.0 -120.0 30.0 2

  !!   T30 
 assign (resid  36 and name c )   
        (resid  37 and name n ) 
        (resid  37 and name ca)  
        (resid  37 and name c )  1.0 -120.0 30.0 2

  !!   V31 
 assign (resid  37 and name c )   
        (resid  38 and name n ) 
        (resid  38 and name ca)  
        (resid  38 and name c )  1.0 -120.0 30.0 2

  !!   W33 
 assign (resid  39 and name c )   
        (resid  40 and name n ) 
        (resid  40 and name ca)  
        (resid  40 and name c )  1.0 -120.0 30.0 2

  !!   L34 
 assign (resid  40 and name c )   
        (resid  41 and name n ) 
        (resid  41 and name ca)  
        (resid  41 and name c )  1.0 -120.0 30.0 2

  !!   R35 
 assign (resid  41 and name c )   
        (resid  42 and name n ) 
        (resid  42 and name ca)  
        (resid  42 and name c )  1.0 -120.0 40.0 2

  !!   Q47 
 assign (resid  53 and name c )   
        (resid  54 and name n ) 
        (resid  54 and name ca)  
        (resid  54 and name c )  1.0 -120.0 30.0 2

  !!   V48 
 assign (resid  54 and name c )   
        (resid  55 and name n ) 
        (resid  55 and name ca)  
        (resid  55 and name c )  1.0 -120.0 30.0 2

  !!   T49 
 assign (resid  55 and name c )   
        (resid  56 and name n ) 
        (resid  56 and name ca)  
        (resid  56 and name c )  1.0 -120.0 30.0 2

  !!   T50 
 assign (resid  56 and name c )   
        (resid  57 and name n ) 
        (resid  57 and name ca)  
        (resid  57 and name c )  1.0 -120.0 30.0 2

  !!   T51 
 assign (resid  57 and name c )   
        (resid  58 and name n ) 
        (resid  58 and name ca)  
        (resid  58 and name c )  1.0 -120.0 30.0 2

  !!   K54 
 assign (resid  60 and name c )   
        (resid  61 and name n ) 
        (resid  61 and name ca)  
        (resid  61 and name c )  1.0 -120.0 30.0 2

  !!   S55 
 assign (resid  61 and name c )   
        (resid  62 and name n ) 
        (resid  62 and name ca)  
        (resid  62 and name c )  1.0 -120.0 30.0 2

  !!   T56 
 assign (resid  62 and name c )   
        (resid  63 and name n ) 
        (resid  63 and name ca)  
        (resid  63 and name c )  1.0 -120.0 30.0 2

  !!   F57 
 assign (resid  63 and name c )   
        (resid  64 and name n ) 
        (resid  64 and name ca)  
        (resid  64 and name c )  1.0 -120.0 30.0 2

  !!   E58 
 assign (resid  64 and name c )   
        (resid  65 and name n ) 
        (resid  65 and name ca)  
        (resid  65 and name c )  1.0 -120.0 30.0 2

  !!   I59 
 assign (resid  65 and name c )   
        (resid  66 and name n ) 
        (resid  66 and name ca)  
        (resid  66 and name c )  1.0 -120.0 30.0 2

  !!   S60 
 assign (resid  66 and name c )   
        (resid  67 and name n ) 
        (resid  67 and name ca)  
        (resid  67 and name c )  1.0 -120.0 30.0 2

  !!   G68 
 assign (resid  74 and name c )   
        (resid  75 and name n ) 
        (resid  75 and name ca)  
        (resid  75 and name c )  1.0 -120.0 30.0 2

  !!   N69 
 assign (resid  75 and name c )   
        (resid  76 and name n ) 
        (resid  76 and name ca)  
        (resid  76 and name c )  1.0 -120.0 30.0 2

  !!   Y70 
 assign (resid  76 and name c )   
        (resid  77 and name n ) 
        (resid  77 and name ca)  
        (resid  77 and name c )  1.0 -120.0 30.0 2

  !!   S71 
 assign (resid  77 and name c )   
        (resid  78 and name n ) 
        (resid  78 and name ca)  
        (resid  78 and name c )  1.0 -120.0 30.0 2

  !!   V72 
 assign (resid  78 and name c )   
        (resid  79 and name n ) 
        (resid  79 and name ca)  
        (resid  79 and name c )  1.0 -120.0 30.0 2

  !!   V73
 assign (resid  79 and name c )   
        (resid  80 and name n ) 
        (resid  80 and name ca)  
        (resid  80 and name c )  1.0 -120.0 30.0 2

  !!   V74
 assign (resid  79 and name c )   
        (resid  80 and name n ) 
        (resid  80 and name ca)  
        (resid  80 and name c )  1.0 -120.0 30.0 2

  !!   E75
 assign (resid  80 and name c )   
        (resid  81 and name n ) 
        (resid  81 and name ca)  
        (resid  81 and name c )  1.0 -120.0 30.0 2

  !!   Q81
 assign (resid  87 and name c )   
        (resid  88 and name n ) 
        (resid  88 and name ca)  
        (resid  88 and name c )  1.0 -120.0 30.0 2

  !!   E82
 assign (resid  88 and name c )   
        (resid  89 and name n ) 
        (resid  89 and name ca)  
        (resid  89 and name c )  1.0 -120.0 30.0 2

  !!   E84
 assign (resid  90 and name c )   
        (resid  91 and name n ) 
        (resid  91 and name ca)  
        (resid  91 and name c )  1.0 -120.0 30.0 2

  !!   T86
 assign (resid  92 and name c )   
        (resid  93 and name n ) 
        (resid  93 and name ca)  
        (resid  93 and name c )  1.0 -120.0 30.0 2

  !!   L87
 assign (resid  93 and name c )   
        (resid  94 and name n ) 
        (resid  94 and name ca)  
        (resid  94 and name c )  1.0 -120.0 30.0 2

  !!   T88
 assign (resid  94 and name c )   
        (resid  95 and name n ) 
        (resid  95 and name ca)  
        (resid  95 and name c )  1.0 -120.0 30.0 2

  !!   I89
 assign (resid  95 and name c )   
        (resid  96 and name n ) 
        (resid  96 and name ca)  
        (resid  96 and name c )  1.0 -120.0 30.0 2
! 
!  modified to remove mistakes from the original diana_master.upl
! 
! 
!  NOE list for Titin NEXTM5 as from : 13.12.94
!  NOEs taken from all spectra (2D NOESY, 3D TONO, 
!  15N-NOESY-HSQC) with 70 ms mixing time and calibrated according
!  to standard beta sheet distances
! 
!  distances are taken from the 2D NOESY if no overlap 
!  is present. The average of the symmetric pair is taken
!  and rounded to the next 0.05 A value. In case of overlap, 
!  the distance is taken from the 3D NOESY-HSQC.
! 
!  NOEs of peaks overlapping with water are given the longest
!  distance of the corresponding class.
! 
!  For good agreements between dv and di the values of dv is taken.
!  In cases of large differences the longer one is used. 
! 
!  ATTENTION  ATTENTION  ATTENTION  ATTENTION
!  
!  in contrast to M5 the NEXTM5 numbering ist shifted by SEVEN residues.
!  The NEXTM5 in the calculation starts with S-7 that is set to be the 
!  first residue.
! 
!  ATTENTION  ATTENTION  ATTENTION  ATTENTION
! 
!  to compare, one has to add/subtract 
!  general modifications are:
!  non-stereospeciic pairs  + 0.8 each
!  degenerate CH2 groups    + 1.0 each
!  aromatics                + 1.5 each
!  methyls                  + 1.5 each
!  QR                       + 2.5 each
! 
!  any other correction is given explicitely
! 
!  sequential distances
assign (resid 2 and name hn ) (resid 1 and name ha ) 3.20 2.50 0.15 !    3D  
assign (resid 2 and name hn ) (resid 1 and name hb# ) 4.10 2.50 0.15 !    3D        
assign (resid 3 and name hn ) (resid 2 and name ha ) 3.50 2.50 0.15 !    3D        
assign (resid 3 and name hn ) (resid 2 and name hd# ) 4.10 2.50 0.15 !    3D        
assign (resid 5 and name hn ) (resid 4 and name hg2# ) 4.20 2.50 0.15 !    3D        
assign (resid 6 and name hn ) (resid 5 and name ha ) 3.20 2.50 0.15 !    3D + 0.4  
assign (resid 6 and name hn ) (resid 5 and name hd1# ) 3.90 2.50 0.15 !    3D        
assign (resid 6 and name hn ) (resid 5 and name hd2# ) 4.10 2.50 0.15 !    3D        
assign (resid 7 and name hn ) (resid 6 and name ha ) 3.20 2.50 0.15 !    3D + 0.2  
assign (resid 7 and name hn ) (resid 6 and name hb# ) 4.30 2.50 0.15 !    3D        
assign (resid 8 and name hn ) (resid 7 and name hb# ) 4.40 2.50 0.15 !    3D        
assign (resid 9 and name hn ) (resid 8 and name ha ) 2.70 2.50 0.15 !    3D        
assign (resid 10 and name hn ) (resid 9 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 11 and name hn ) (resid 10 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 11 and name hn ) (resid 10 and name hb1 ) 3.60 2.50 0.15 !    2D        
assign (resid 11 and name hn ) (resid 10 and name hb2 ) 3.80 2.50 0.15 !    2D        
assign (resid 12 and name hn ) (resid 11 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 12 and name hn ) (resid 11 and name hb ) 4.20 2.50 0.15 !    3D        
assign (resid 12 and name hn ) (resid 13 and name hd# ) 4.50 2.50 0.15 !    3D        
assign (resid 14 and name hn ) (resid 13 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 14 and name hn ) (resid 13 and name ha ) 2.70 2.50 0.15 !    3D        
assign (resid 15 and name hn ) (resid 14 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 15 and name hn ) (resid 14 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 15 and name hn ) (resid 14 and name hg# ) 4.30 2.50 0.15 !    3D        
assign (resid 15 and name hn ) (resid 14 and name hd# ) 5.00 2.50 0.15 !    3D        
assign (resid 16 and name hn ) (resid 15 and name ha ) 3.20 2.50 0.15 !    3D + 0.3  
assign (resid 16 and name hn ) (resid 15 and name hb1 ) 3.00 2.50 0.15 !    3D        
assign (resid 16 and name hn ) (resid 15 and name hb2 ) 2.70 2.50 0.15 !    3D + 0.3  
assign (resid 17 and name hn ) (resid 16 and name ha ) 2.60 2.50 0.15 !    3D        
assign (resid 17 and name hn ) (resid 16 and name hb1 ) 2.90 2.50 0.15 !    2D        
assign (resid 17 and name hn ) (resid 16 and name hb2 ) 3.60 2.50 0.15 !    2D        
assign (resid 17 and name ha ) (resid 18 and name hg1# ) 4.40 2.50 0.15 !    2D d2o +  
assign (resid 17 and name ha ) (resid 18 and name hg2# ) 5.20 2.50 0.15 !    2D d2o +  
assign (resid 18 and name hn ) (resid 17 and name ha ) 2.90 2.50 0.15 !    3D + 0.2  
assign (resid 18 and name hn ) (resid 17 and name hb ) 4.10 2.50 0.15 !    3D + 0.2  
assign (resid 19 and name hn ) (resid 18 and name hb ) 3.40 2.50 0.15 !    3D + 0.4  
assign (resid 19 and name hn ) (resid 18 and name hg1# ) 4.40 2.50 0.15 !    3D        
assign (resid 19 and name hn ) (resid 18 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 20 and name hn ) (resid 19 and name hb2 ) 3.30 2.50 0.15 !    3D        
assign (resid 20 and name hn ) (resid 19 and name hb1 ) 3.50 2.50 0.15 !    3D        
assign (resid 20 and name hn ) (resid 19 and name ha ) 3.50 2.50 0.15 !    3D + 0.6  
assign (resid 21 and name hn ) (resid 20 and name hb# ) 3.90 2.50 0.15 !    3D        
assign (resid 21 and name hn ) (resid 20 and name hg1 ) 3.30 2.50 0.15 !    3D        
assign (resid 21 and name hn ) (resid 20 and name hg2 ) 3.20 2.50 0.15 !    3D        
assign (resid 22 and name hn ) (resid 21 and name ha2 ) 3.20 2.50 0.15 !    3D + 0.2  
assign (resid 22 and name hn ) (resid 21 and name ha1 ) 3.40 2.50 0.15 !    3D + 0.2  
assign (resid 23 and name hn ) (resid 22 and name ha ) 3.30 2.50 0.15 !    3D + 0.4  
assign (resid 23 and name hn ) (resid 22 and name hb# ) 4.10 2.50 0.15 !    3D + 0.2  
assign (resid 24 and name hn ) (resid 23 and name hb# ) 4.30 2.50 0.15 !    3D        
assign (resid 24 and name hn ) (resid 23 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 25 and name hn ) (resid 24 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 25 and name hn ) (resid 24 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 26 and name hn ) (resid 25 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 26 and name hb# ) 3.80 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 26 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 27 and name hb# ) 3.80 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 27 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 29 and name hn ) (resid 28 and name ha ) 2.70 2.50 0.15 !    3D        
assign (resid 29 and name hn ) (resid 28 and name hb2 ) 3.40 2.50 0.15 !    2D        
assign (resid 29 and name ha ) (resid 30 and name hg2# ) 4.30 2.50 0.15 !    2D d20 +  
assign (resid 30 and name hn ) (resid 29 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 30 and name hn ) (resid 29 and name hb2 ) 4.10 2.50 0.15 !    2D        
assign (resid 31 and name hn ) (resid 30 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 31 and name hn ) (resid 30 and name hb ) 3.10 2.50 0.15 !    3D        
assign (resid 31 and name hn ) (resid 30 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 31 and name hb1 ) 3.40 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 31 and name hb2 ) 3.80 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 31 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 32 and name ha1 ) 3.30 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 32 and name ha2 ) 3.10 2.50 0.15 !    3D        
assign (resid 35 and name hn ) (resid 34 and name hb# ) 4.30 2.50 0.15 !    3D + 0.4  
assign (resid 35 and name hn ) (resid 34 and name hg# ) 5.10 2.50 0.15 !    3D + 0.4  
assign (resid 35 and name hn ) (resid 34 and name ha ) 3.20 2.50 0.15 !    3D + 0.2  
assign (resid 36 and name hd# ) (resid 35 and name hg1# ) 5.50 2.50 0.15 !    2D + 2.0  
assign (resid 36 and name hd# ) (resid 35 and name hg2# ) 4.70 2.50 0.15 !    2D + 2.0  
assign (resid 37 and name hn ) (resid 36 and name hb2 ) 3.00 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 36 and name hb1 ) 3.30 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 36 and name ha ) 2.70 2.50 0.15 !    3D        
assign (resid 38 and name hn ) (resid 37 and name hb ) 3.60 2.50 0.15 !    3D        
assign (resid 38 and name hn ) (resid 37 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 38 and name hn ) (resid 37 and name hg2# ) 4.30 2.50 0.15 !    3D        
assign (resid 39 and name hn ) (resid 38 and name hg1# ) 4.40 2.50 0.15 !    3D        
assign (resid 39 and name hn ) (resid 38 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 40 and name hn ) (resid 39 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 40 and name hn ) (resid 39 and name hb ) 4.00 2.50 0.15 !    3D + 0.4  
assign (resid 40 and name ha ) (resid 41 and name hd2# ) 4.00 2.50 0.15 !    2D + 1.0  
assign (resid 41 and name hn ) (resid 40 and name hb2 ) 4.70 2.50 0.15 !    3D        
assign (resid 41 and name hn ) (resid 40 and name hb1 ) 4.20 2.50 0.15 !    3D        
assign (resid 41 and name hn ) (resid 40 and name ha ) 3.20 2.50 0.15 !    3D + 0.2  
assign (resid 42 and name hn ) (resid 41 and name ha ) 3.20 2.50 0.15 !    3D + 0.3  
assign (resid 42 and name hn ) (resid 41 and name hd# ) 5.50 2.50 0.15 !    2D        
assign (resid 43 and name hn ) (resid 42 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 44 and name hn ) (resid 43 and name ha ) 3.40 2.50 0.15 !    3D + 0.4  
assign (resid 44 and name hn ) (resid 43 and name hb2 ) 4.10 2.50 0.15 !    3D        
assign (resid 44 and name hn ) (resid 43 and name hb1 ) 4.50 2.50 0.15 !    3D + 0.3  
assign (resid 45 and name hn ) (resid 44 and name ha1 ) 3.60 2.50 0.15 !    3D + 0.3  
assign (resid 45 and name hn ) (resid 44 and name ha2 ) 3.30 2.50 0.15 !    3D + 0.1  
assign (resid 45 and name hn ) (resid 46 and name hg1# ) 6.20 2.50 0.15 !    2D        
assign (resid 46 and name hn ) (resid 45 and name ha ) 3.20 2.50 0.15 !    3D + 0.3  
assign (resid 46 and name hn ) (resid 45 and name hg# ) 4.60 2.50 0.15 !    3D + 0.5  
assign (resid 46 and name ha ) (resid 47 and name hd1# ) 4.50 2.50 0.15 !    2D + 1.0  
assign (resid 47 and name hn ) (resid 46 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 47 and name hn ) (resid 46 and name hb ) 4.20 2.50 0.15 !    3D + 0.8  
assign (resid 48 and name hn ) (resid 47 and name hg ) 5.20 2.50 0.15 !    3D        
assign (resid 48 and name hn ) (resid 47 and name hd1# ) 5.30 2.50 0.15 !    3D        
assign (resid 48 and name hn ) (resid 47 and name hb# ) 4.40 2.50 0.15 !    3D        
assign (resid 48 and name hn ) (resid 47 and name ha ) 3.30 2.50 0.15 !    3D + 0.3  
assign (resid 48 and name hn ) (resid 47 and name hd2# ) 5.50 2.50 0.15 !    3D        
assign (resid 49 and name hn ) (resid 48 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 49 and name hn ) (resid 48 and name hb# ) 4.00 2.50 0.15 !    3D        
assign (resid 50 and name hn ) (resid 49 and name ha ) 3.40 2.50 0.15 !    3D + 0.3  
assign (resid 50 and name hn ) (resid 49 and name hg2# ) 5.00 2.50 0.15 !    3D + 0.5  
assign (resid 51 and name hn ) (resid 50 and name ha ) 3.40 2.50 0.15 !    2D        
assign (resid 52 and name hn ) (resid 53 and name hb# ) 5.30 2.50 0.15 !    3D        
assign (resid 52 and name hn ) (resid 51 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 52 and name hn ) (resid 53 and name ha ) 5.00 2.50 0.15 !    3D + 0.8  
assign (resid 53 and name hn ) (resid 52 and name ha ) 3.30 2.50 0.15 !    3D + 0.2  
assign (resid 53 and name hn ) (resid 52 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 53 and name hn ) (resid 52 and name hg# ) 4.00 2.50 0.15 !    3D + 0.2  
assign (resid 54 and name hn ) (resid 53 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 54 and name hn ) (resid 53 and name hb1 ) 3.60 2.50 0.15 !    3D + 0.2  
assign (resid 54 and name hn ) (resid 53 and name hb2 ) 3.30 2.50 0.15 !    3D + 0.2  
assign (resid 55 and name hn ) (resid 54 and name hg# ) 4.80 2.50 0.15 !    3D        
assign (resid 56 and name hn ) (resid 55 and name hg2# ) 4.70 2.50 0.15 !    3D        
assign (resid 56 and name hn ) (resid 55 and name hb ) 3.90 2.50 0.15 !    3D + 0.3  
assign (resid 56 and name hn ) (resid 55 and name hg1# ) 4.40 2.50 0.15 !    3D        
assign (resid 56 and name hn ) (resid 55 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 57 and name hn ) (resid 56 and name ha ) 2.60 2.50 0.15 !    3D        
assign (resid 58 and name hn ) (resid 57 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 58 and name hn ) (resid 57 and name hb ) 3.90 2.50 0.15 !    3D + 0.4  
assign (resid 59 and name hn ) (resid 58 and name hb ) 3.90 2.50 0.15 !    3D + 0.5  
assign (resid 59 and name hn ) (resid 58 and name ha ) 3.20 2.50 0.15 !    3D + 0.3  
assign (resid 60 and name hn ) (resid 59 and name hb2 ) 2.60 2.50 0.15 !    3D        
assign (resid 60 and name hn ) (resid 59 and name hb1 ) 2.90 2.50 0.15 !    3D        
assign (resid 60 and name hn ) (resid 59 and name hg# ) 4.20 2.50 0.15 !    3D        
assign (resid 60 and name hn ) (resid 59 and name ha ) 3.50 2.50 0.15 !    3D + 0.2  
assign (resid 61 and name hn ) (resid 60 and name ha ) 3.00 2.50 0.15 !    3D + 0.2  
assign (resid 61 and name hn ) (resid 60 and name hb2 ) 3.70 2.50 0.15 !    3D        
assign (resid 61 and name hn ) (resid 60 and name hb1 ) 4.20 2.50 0.15 !    3D + 0.3  
assign (resid 62 and name hn ) (resid 61 and name hb# ) 4.30 2.50 0.15 !    3D + 0.3  
assign (resid 62 and name hn ) (resid 61 and name ha ) 3.00 2.50 0.15 !    3D + 0.3  
assign (resid 62 and name ha ) (resid 63 and name hg2# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 63 and name hn ) (resid 62 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 63 and name hn ) (resid 62 and name hg ) 3.80 2.50 0.15 !    3D + 0.5  
assign (resid 63 and name hn ) (resid 62 and name hb1 ) 5.00 2.50 0.15 !    2D        
assign (resid 64 and name hn ) (resid 63 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 64 and name hn ) (resid 63 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 64 and name hn ) (resid 63 and name hb ) 3.30 2.50 0.15 !    3D        
assign (resid 64 and name ha ) (resid 63 and name hg2# ) 6.30 2.50 0.15 !    2D d2o +  
assign (resid 65 and name hn ) (resid 64 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 66 and name hn ) (resid 65 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 67 and name hn ) (resid 66 and name hb ) 3.70 2.50 0.15 !    3D        
assign (resid 68 and name hn ) (resid 67 and name hb2 ) 3.60 2.50 0.15 !    2D        
assign (resid 69 and name hn ) (resid 68 and name hb1 ) 3.20 2.50 0.15 !    3D        
assign (resid 69 and name ha ) (resid 66 and name hg2# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 70 and name hn ) (resid 69 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 71 and name hn ) (resid 70 and name hb1 ) 3.90 2.50 0.15 !    3D        
assign (resid 71 and name hn ) (resid 70 and name hb2 ) 3.00 2.50 0.15 !    3D        
assign (resid 72 and name hn ) (resid 71 and name hb# ) 4.10 2.50 0.15 !    3D        
assign (resid 72 and name hn ) (resid 71 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 72 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 72 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 74 and name hg# ) 6.00 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 74 and name ha ) 5.00 2.50 0.15 !    3D        
assign (resid 74 and name hn ) (resid 73 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 74 and name hn ) (resid 73 and name hb1 ) 3.80 2.50 0.15 !    3D        
assign (resid 74 and name ha ) (resid 96 and name hd1# ) 4.30 2.50 0.15 !    2D d20 +  
assign (resid 75 and name hn ) (resid 74 and name hg2 ) 3.10 2.50 0.15 !    3D        
assign (resid 75 and name hn ) (resid 74 and name hg1 ) 3.40 2.50 0.15 !    3D        
assign (resid 75 and name hn ) (resid 74 and name ha ) 3.40 2.50 0.15 !    3D + 0.2  
assign (resid 75 and name hn ) (resid 74 and name hb# ) 4.10 2.50 0.15 !    3D        
assign (resid 76 and name hn ) (resid 75 and name ha1 ) 3.00 2.50 0.15 !    3D        
assign (resid 76 and name hn ) (resid 75 and name ha2 ) 3.30 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 76 and name ha ) 3.00 2.50 0.15 !    3D + 0.3  
assign (resid 77 and name hn ) (resid 76 and name hb2 ) 4.10 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 76 and name hb1 ) 4.40 2.50 0.15 !    3D        
assign (resid 78 and name hn ) (resid 77 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 78 and name hn ) (resid 77 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 78 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 80 and name hg1# ) 4.80 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 78 and name hb2 ) 3.10 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 78 and name hb2 ) 3.40 2.50 0.15 !    3D        
assign (resid 80 and name hn ) (resid 79 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 80 and name hn ) (resid 79 and name hg1# ) 4.90 2.50 0.15 !    3D        
assign (resid 80 and name hn ) (resid 79 and name hg2# ) 4.50 2.50 0.15 !    3D        
assign (resid 81 and name hn ) (resid 80 and name ha ) 2.70 2.50 0.15 !    3D        
assign (resid 83 and name hn ) (resid 82 and name hb# ) 3.80 2.50 0.15 !    3D        
assign (resid 83 and name hn ) (resid 82 and name hg# ) 4.30 2.50 0.15 !    3D        
assign (resid 83 and name hn ) (resid 82 and name ha ) 2.70 2.50 0.15 !    3D        
assign (resid 84 and name hn ) (resid 83 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 84 and name hn ) (resid 83 and name hb2 ) 3.50 2.50 0.15 !    3D        
assign (resid 84 and name hn ) (resid 83 and name hb1 ) 3.20 2.50 0.15 !    3D        
assign (resid 85 and name hn ) (resid 84 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 85 and name hn ) (resid 84 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 86 and name hn ) (resid 85 and name ha ) 3.30 2.50 0.15 !    3D + 0.2  
assign (resid 86 and name hn ) (resid 85 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 86 and name hn ) (resid 85 and name hg# ) 3.90 2.50 0.15 !    3D        
assign (resid 88 and name hn ) (resid 87 and name hd# ) 4.60 2.50 0.15 !    3D        
assign (resid 89 and name hn ) (resid 88 and name hg2 ) 3.10 2.50 0.15 !    3D        
assign (resid 89 and name hn ) (resid 88 and name hg1 ) 3.20 2.50 0.15 !    3D        
assign (resid 89 and name hn ) (resid 88 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 89 and name ha ) (resid 90 and name hb# ) 5.00 2.50 0.15 !    2D d2o +  
assign (resid 90 and name hn ) (resid 89 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 90 and name hn ) (resid 89 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 90 and name hn ) (resid 89 and name hg# ) 4.10 2.50 0.15 !    3D        
assign (resid 91 and name hn ) (resid 90 and name ha ) 2.80 2.50 0.15 !    3D        
assign (resid 91 and name hn ) (resid 90 and name hb# ) 4.30 2.50 0.15 !    3D        
assign (resid 92 and name hn ) (resid 91 and name hg# ) 4.70 2.50 0.15 !    3D        
assign (resid 92 and name hn ) (resid 91 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 92 and name hn ) (resid 91 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 93 and name hn ) (resid 92 and name hb2 ) 3.20 2.50 0.15 !    3D        
assign (resid 93 and name hn ) (resid 92 and name hb1 ) 4.00 2.50 0.15 !    3D + 0.2  
assign (resid 93 and name hn ) (resid 92 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 94 and name hn ) (resid 93 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 94 and name hn ) (resid 93 and name hb ) 3.80 2.50 0.15 !    3D        
assign (resid 95 and name hn ) (resid 94 and name hb# ) 4.40 2.50 0.15 !    3D        
assign (resid 95 and name hn ) (resid 94 and name hd1# ) 4.40 2.50 0.15 !    3D        
assign (resid 95 and name hn ) (resid 94 and name hg ) 4.70 2.50 0.15 !    3D        
assign (resid 95 and name ha ) (resid 96 and name hg2# ) 4.30 2.50 0.15 !    2D + 1.0  
assign (resid 96 and name hn ) (resid 95 and name hb ) 3.60 2.50 0.15 !    3D        
assign (resid 96 and name hn ) (resid 95 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 97 and name hn ) (resid 96 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 97 and name hn ) (resid 96 and name hd1# ) 4.60 2.50 0.15 !    3D        
assign (resid 97 and name hn ) (resid 96 and name ha ) 3.20 2.50 0.15 !    3D + 0.3  
assign (resid 98 and name hn ) (resid 97 and name ha ) 2.50 2.50 0.15 !    3D        
! 
!  any intraresidual distances 
! 
assign (resid 1 and name hn ) (resid 1 and name ha ) 2.50 2.50 0.15 !    3D        
assign (resid 1 and name hn ) (resid 1 and name hb# ) 3.60 2.50 0.15 !    3D        
assign (resid 2 and name hn ) (resid 2 and name hd# ) 3.90 2.50 0.15 !    3D        
assign (resid 3 and name ha ) (resid 3 and name hg2# ) 3.60 2.50 0.15 !    2D d2o +  
assign (resid 4 and name hn ) (resid 4 and name hg2# ) 4.40 2.50 0.15 !    3D        
assign (resid 4 and name ha ) (resid 4 and name hg2# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 5 and name hn ) (resid 5 and name hd1# ) 5.00 2.50 0.15 !    3D        
assign (resid 5 and name hn ) (resid 5 and name hd2# ) 4.70 2.50 0.15 !    3D        
assign (resid 9 and name hn ) (resid 9 and name ha ) 3.40 2.50 0.15 !    3D        
assign (resid 9 and name ha ) (resid 9 and name hg1# ) 3.60 2.50 0.15 !    2D d20 +  
assign (resid 9 and name ha ) (resid 9 and name hg2# ) 3.50 2.50 0.15 !    2D d2o +  
assign (resid 10 and name hn ) (resid 10 and name hb1 ) 3.60 2.50 0.15 !    2D        
assign (resid 10 and name hn ) (resid 10 and name hb2 ) 3.30 2.50 0.15 !    2D        
assign (resid 11 and name hn ) (resid 11 and name hb ) 3.80 2.50 0.15 !    3D        
assign (resid 11 and name ha ) (resid 11 and name hg2# ) 3.30 2.50 0.15 !    2D d2o +  
assign (resid 14 and name hn ) (resid 14 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 14 and name hn ) (resid 14 and name hb# ) 3.70 2.50 0.15 !    3D        
assign (resid 14 and name hn ) (resid 14 and name hg# ) 3.90 2.50 0.15 !    3D        
assign (resid 14 and name hn ) (resid 14 and name hd# ) 4.50 2.50 0.15 !    3D        
assign (resid 14 and name ha ) (resid 14 and name hg# ) 4.40 2.50 0.15 !    2D d2o +  
assign (resid 15 and name hn ) (resid 15 and name hb1 ) 3.40 2.50 0.15 !    3D        
assign (resid 15 and name hn ) (resid 15 and name hb2 ) 3.70 2.50 0.15 !    3D        
assign (resid 15 and name ha ) (resid 15 and name hb1 ) 2.40 2.50 0.15 !    2D d2o    
assign (resid 15 and name ha ) (resid 15 and name hb2 ) 3.60 2.50 0.15 !    2D d2o    
assign (resid 16 and name hn ) (resid 16 and name hb1 ) 3.10 2.50 0.15 !    2D        
assign (resid 16 and name hn ) (resid 16 and name hb2 ) 3.20 2.50 0.15 !    2D        
assign (resid 16 and name hn ) (resid 16 and name he# ) 5.70 2.50 0.15 !    3D        
assign (resid 16 and name ha ) (resid 16 and name hg2 ) 3.30 2.50 0.15 !    2D d2o    
assign (resid 16 and name ha ) (resid 16 and name hg1 ) 3.50 2.50 0.15 !    2D d2o    
assign (resid 17 and name hn ) (resid 17 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 17 and name hn ) (resid 17 and name hb ) 3.00 2.50 0.15 !    3D        
assign (resid 17 and name hn ) (resid 17 and name hg2# ) 4.50 2.50 0.15 !    3D        
assign (resid 17 and name ha ) (resid 17 and name hg2# ) 3.60 2.50 0.15 !    2D d2o +  
assign (resid 18 and name hn ) (resid 18 and name hb ) 3.50 2.50 0.15 !    3D        
assign (resid 18 and name hn ) (resid 18 and name hg1# ) 4.40 2.50 0.15 !    3D        
assign (resid 18 and name hn ) (resid 18 and name hg2# ) 4.30 2.50 0.15 !    3D        
assign (resid 18 and name ha ) (resid 18 and name hb ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 18 and name ha ) (resid 18 and name hg1# ) 3.50 2.50 0.15 !    2D d2o +  
assign (resid 18 and name ha ) (resid 18 and name hg2# ) 3.50 2.50 0.15 !    2D d2o +  
assign (resid 19 and name hn ) (resid 19 and name hb2 ) 3.50 2.50 0.15 !    3D        
assign (resid 19 and name hn ) (resid 19 and name hb1 ) 3.30 2.50 0.15 !    3D        
assign (resid 19 and name ha ) (resid 19 and name hb2 ) 2.70 2.50 0.15 !    2D d2o    
assign (resid 19 and name ha ) (resid 19 and name hb1 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 20 and name hn ) (resid 20 and name hg1 ) 3.00 2.50 0.15 !    3D        
assign (resid 20 and name hn ) (resid 20 and name hg2 ) 3.10 2.50 0.15 !    3D        
assign (resid 20 and name hn ) (resid 20 and name hb# ) 3.60 2.50 0.15 !    3D        
assign (resid 20 and name ha ) (resid 20 and name hb2 ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 20 and name ha ) (resid 20 and name hb1 ) 2.40 2.50 0.15 !    2D d2o    
assign (resid 22 and name ha ) (resid 22 and name hg2 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 22 and name ha ) (resid 22 and name hg1 ) 4.00 2.50 0.15 !    2D d2o    
assign (resid 23 and name hn ) (resid 23 and name hb# ) 3.80 2.50 0.15 !    3D        
assign (resid 23 and name hn ) (resid 23 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 23 and name ha ) (resid 23 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 23 and name ha ) (resid 23 and name hb1 ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 26 and name hn ) (resid 26 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 27 and name hb# ) 3.80 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 28 and name hg ) 3.80 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 28 and name hb2 ) 3.50 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 28 and name hb1 ) 3.60 2.50 0.15 !    3D        
assign (resid 28 and name ha ) (resid 28 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 28 and name ha ) (resid 28 and name hb1 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 29 and name hn ) (resid 29 and name hb2 ) 3.20 2.50 0.15 !    2D        
assign (resid 29 and name hn ) (resid 29 and name hb1 ) 3.40 2.50 0.15 !    2D        
assign (resid 29 and name ha ) (resid 29 and name hb2 ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 29 and name ha ) (resid 29 and name hb1 ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 30 and name hn ) (resid 30 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 31 and name hn ) (resid 31 and name hb1 ) 3.40 2.50 0.15 !    2D        
assign (resid 31 and name ha ) (resid 31 and name hb2 ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 31 and name ha ) (resid 31 and name hb1 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 32 and name hn ) (resid 32 and name ha2 ) 3.00 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 32 and name ha1 ) 3.10 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 33 and name hb# ) 3.90 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 33 and name hg# ) 4.60 2.50 0.15 !    3D        
assign (resid 35 and name hn ) (resid 35 and name hg1# ) 4.20 2.50 0.15 !    3D        
assign (resid 35 and name hn ) (resid 35 and name hg2# ) 4.50 2.50 0.15 !    3D        
assign (resid 35 and name hn ) (resid 35 and name hb ) 2.90 2.50 0.15 !    3D        
assign (resid 35 and name ha ) (resid 35 and name hb ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 37 and name hn ) (resid 37 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 37 and name hb ) 3.20 2.50 0.15 !    3D        
assign (resid 38 and name hn ) (resid 38 and name hg2# ) 4.70 2.50 0.15 !    3D        
assign (resid 38 and name hn ) (resid 38 and name hg1# ) 4.30 2.50 0.15 !    3D        
assign (resid 38 and name hn ) (resid 38 and name hb ) 3.20 2.50 0.15 !    3D        
assign (resid 38 and name ha ) (resid 38 and name hb ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 38 and name ha ) (resid 38 and name hg1# ) 3.50 2.50 0.15 !    2D d2o    
assign (resid 38 and name ha ) (resid 38 and name hg2# ) 3.60 2.50 0.15 !    2D d2o    
assign (resid 39 and name hn ) (resid 39 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 39 and name hn ) (resid 39 and name hb ) 3.20 2.50 0.15 !    3D        
assign (resid 40 and name ha ) (resid 40 and name hb2 ) 2.70 2.50 0.15 !    2D d2o    
assign (resid 40 and name ha ) (resid 40 and name hb1 ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 41 and name hn ) (resid 41 and name hb# ) 3.80 2.50 0.15 !    3D        
assign (resid 41 and name hn ) (resid 41 and name hg ) 4.10 2.50 0.15 !    3D + 0.3  
assign (resid 41 and name ha ) (resid 41 and name hd1# ) 4.70 2.50 0.15 !    2D d2o +  
assign (resid 41 and name ha ) (resid 41 and name hd2# ) 4.40 2.50 0.15 !    2D d2o +  
assign (resid 42 and name hn ) (resid 42 and name hb2 ) 3.40 2.50 0.15 !    2D        
assign (resid 42 and name hn ) (resid 42 and name hb1 ) 2.80 2.50 0.15 !    2D        
assign (resid 42 and name ha ) (resid 42 and name hb2 ) 2.50 2.50 0.15 !    2D        
assign (resid 42 and name ha ) (resid 42 and name hb1 ) 3.00 2.50 0.15 !    2D        
assign (resid 42 and name hn ) (resid 42 and name hg# ) 4.40 2.50 0.15 !    3D        
assign (resid 43 and name hn ) (resid 43 and name ha ) 2.80 2.50 0.15 !    3D + 0.1  
assign (resid 43 and name hn ) (resid 43 and name hb2 ) 3.10 2.50 0.15 !    3D        
assign (resid 43 and name hn ) (resid 43 and name hb1 ) 3.60 2.50 0.15 !    3D + 0.3  
assign (resid 44 and name hn ) (resid 44 and name ha1 ) 2.70 2.50 0.15 !    3D        
assign (resid 44 and name hn ) (resid 44 and name ha2 ) 2.70 2.50 0.15 !    3D        
assign (resid 46 and name hn ) (resid 46 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 46 and name hn ) (resid 46 and name hg1# ) 4.90 2.50 0.15 !    3D        
assign (resid 47 and name hn ) (resid 47 and name hd2# ) 5.30 2.50 0.15 !    3D        
assign (resid 47 and name hn ) (resid 47 and name hd1# ) 5.40 2.50 0.15 !    3D        
assign (resid 47 and name ha ) (resid 47 and name hd1# ) 4.10 2.50 0.15 !    2D d2o +  
assign (resid 47 and name ha ) (resid 47 and name hd2# ) 4.60 2.50 0.15 !    2D d2o +  
assign (resid 48 and name hn ) (resid 48 and name ha ) 2.70 2.50 0.15 !    3D        
assign (resid 48 and name hn ) (resid 48 and name hb# ) 3.90 2.50 0.15 !    3D        
assign (resid 49 and name hn ) (resid 49 and name hb ) 3.40 2.50 0.15 !    3D + 0.3  
assign (resid 49 and name hn ) (resid 49 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 49 and name hn ) (resid 49 and name hg2# ) 4.40 2.50 0.15 !    3D        
assign (resid 50 and name ha ) (resid 50 and name hb2 ) 2.50 2.50 0.15 !    2D d2o    
assign (resid 50 and name ha ) (resid 50 and name hb1 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 53 and name hn ) (resid 53 and name hb1 ) 3.20 2.50 0.15 !    2D        
assign (resid 53 and name hn ) (resid 53 and name hb2 ) 3.60 2.50 0.15 !    2D        
assign (resid 53 and name ha ) (resid 53 and name hb1 ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 53 and name ha ) (resid 53 and name hb2 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 54 and name hn ) (resid 54 and name hb# ) 3.90 2.50 0.15 !    3D        
assign (resid 55 and name hn ) (resid 55 and name hb ) 3.00 2.50 0.15 !    3D        
assign (resid 55 and name hn ) (resid 55 and name hg2# ) 4.30 2.50 0.15 !    3D        
assign (resid 55 and name hn ) (resid 55 and name hg1# ) 4.50 2.50 0.15 !    3D        
assign (resid 55 and name ha ) (resid 55 and name hg1# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 55 and name ha ) (resid 55 and name hg2# ) 5.00 2.50 0.15 !    2D d2o +  
assign (resid 56 and name ha ) (resid 56 and name hg2# ) 3.80 2.50 0.15 !    2D d2o +  
assign (resid 57 and name ha ) (resid 57 and name hg2# ) 3.80 2.50 0.15 !    2D d2o +  
assign (resid 59 and name hn ) (resid 59 and name hb2 ) 3.00 2.50 0.15 !    2D        
assign (resid 59 and name ha ) (resid 59 and name hb2 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 59 and name ha ) (resid 59 and name hb1 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 60 and name hn ) (resid 60 and name hb2 ) 3.10 2.50 0.15 !    3D        
assign (resid 60 and name hn ) (resid 60 and name hb1 ) 3.50 2.50 0.15 !    3D        
assign (resid 60 and name ha ) (resid 60 and name hb2 ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 60 and name ha ) (resid 60 and name hb1 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 61 and name ha ) (resid 61 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 61 and name ha ) (resid 61 and name hb1 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 61 and name ha ) (resid 61 and name he# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 62 and name ha ) (resid 62 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 62 and name ha ) (resid 62 and name hb1 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 62 and name hn ) (resid 62 and name hb2 ) 2.60 2.50 0.15 !    2D        
assign (resid 62 and name hn ) (resid 62 and name hb1 ) 2.90 2.50 0.15 !    2D        
assign (resid 62 and name hg ) (resid 62 and name ha ) 2.70 2.50 0.15 !    2D        
assign (resid 62 and name hg ) (resid 62 and name hb2 ) 2.60 2.50 0.15 !    2D        
assign (resid 62 and name hg ) (resid 62 and name hb1 ) 2.80 2.50 0.15 !    2D        
assign (resid 63 and name ha ) (resid 63 and name hg2# ) 3.80 2.50 0.15 !    2D d2o    
assign (resid 65 and name hn ) (resid 65 and name hg# ) 4.30 2.50 0.15 !    3D        
assign (resid 65 and name hn ) (resid 65 and name hb# ) 3.80 2.50 0.15 !    3D        
assign (resid 65 and name ha ) (resid 65 and name hg# ) 3.90 2.50 0.15 !    2D d2o +  
assign (resid 66 and name hn ) (resid 66 and name hb ) 3.20 2.50 0.15 !    3D        
assign (resid 67 and name ha ) (resid 67 and name hb2 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 67 and name ha ) (resid 67 and name hb1 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 68 and name ha ) (resid 68 and name hb2 ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 68 and name ha ) (resid 68 and name hb1 ) 2.70 2.50 0.15 !    2D d2o    
assign (resid 69 and name hn ) (resid 69 and name hg1# ) 4.20 2.50 0.15 !    3D        
assign (resid 69 and name hn ) (resid 69 and name hg1# ) 4.00 2.50 0.15 !    3D        
assign (resid 69 and name hn ) (resid 69 and name hb ) 2.90 2.50 0.15 !    3D        
assign (resid 70 and name hn ) (resid 70 and name hb1 ) 3.30 2.50 0.15 !    3D        
assign (resid 70 and name hn ) (resid 70 and name hb2 ) 3.50 2.50 0.15 !    3D        
assign (resid 70 and name hn ) (resid 70 and name hg# ) 4.40 2.50 0.15 !    3D        
assign (resid 70 and name he21 ) (resid 70 and name hg1 ) 2.90 2.50 0.15 !    3D        
assign (resid 70 and name he21 ) (resid 70 and name hg2 ) 2.70 2.50 0.15 !    3D        
assign (resid 70 and name he22 ) (resid 70 and name hg2 ) 3.60 2.50 0.15 !    3D + 0.4  
assign (resid 70 and name he22 ) (resid 70 and name hg1 ) 3.90 2.50 0.15 !    3D + 0.4  
assign (resid 73 and name hn ) (resid 73 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 73 and name hb2 ) 3.20 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 73 and name hb1 ) 3.10 2.50 0.15 !    3D        
assign (resid 73 and name ha ) (resid 73 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 73 and name ha ) (resid 73 and name hb1 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 74 and name hn ) (resid 74 and name hg1 ) 4.10 2.50 0.15 !    3D + 0.4  
assign (resid 74 and name hn ) (resid 74 and name hg2 ) 4.40 2.50 0.15 !    3D + 0.4  
assign (resid 74 and name hn ) (resid 74 and name hb# ) 3.60 2.50 0.15 !    3D        
assign (resid 74 and name ha ) (resid 74 and name hb2 ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 74 and name ha ) (resid 74 and name hb1 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 75 and name hn ) (resid 75 and name ha1 ) 2.90 2.50 0.15 !    3D        
assign (resid 75 and name hn ) (resid 75 and name ha2 ) 2.90 2.50 0.15 !    3D        
assign (resid 76 and name hn ) (resid 76 and name hb2 ) 3.40 2.50 0.15 !    3D        
assign (resid 76 and name hn ) (resid 76 and name hb1 ) 3.40 2.50 0.15 !    3D        
assign (resid 76 and name ha ) (resid 76 and name hb2 ) 2.90 2.50 0.15 !    2D        
assign (resid 76 and name ha ) (resid 76 and name hb1 ) 3.10 2.50 0.15 !    2D        
assign (resid 76 and name hd21 ) (resid 76 and name hb2 ) 3.00 2.50 0.15 !    3D        
assign (resid 76 and name hd21 ) (resid 76 and name hb1 ) 3.10 2.50 0.15 !    3D        
assign (resid 76 and name hd22 ) (resid 76 and name hb1 ) 3.90 2.50 0.15 !    3D + 0.3  
assign (resid 76 and name hd22 ) (resid 76 and name hb2 ) 3.70 2.50 0.15 !    3D + 0.2  
assign (resid 76 and name ha ) (resid 76 and name hb2 ) 2.70 2.50 0.15 !    2D d2o    
assign (resid 76 and name ha ) (resid 76 and name hb1 ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 77 and name hn ) (resid 77 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 78 and name ha ) (resid 78 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 78 and name ha ) (resid 78 and name hb1 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 79 and name hn ) (resid 79 and name hb ) 3.30 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 79 and name hg1# ) 4.30 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 79 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 79 and name ha ) (resid 79 and name hb ) 2.70 2.50 0.15 !    2D d2o    
assign (resid 79 and name ha ) (resid 79 and name hg1# ) 3.90 2.50 0.15 !    2D d2o +  
assign (resid 79 and name ha ) (resid 79 and name hg2# ) 3.60 2.50 0.15 !    2D d2o +  
assign (resid 81 and name hn ) (resid 81 and name hb ) 2.90 2.50 0.15 !    3D        
assign (resid 81 and name ha ) (resid 81 and name hb ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 83 and name ha ) (resid 83 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 83 and name ha ) (resid 83 and name hb1 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 84 and name hn ) (resid 84 and name ha ) 2.90 2.50 0.15 !    3D        
assign (resid 87 and name hn ) (resid 87 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 88 and name he21 ) (resid 88 and name hg1 ) 2.90 2.50 0.15 !    3D        
assign (resid 88 and name he21 ) (resid 88 and name hg2 ) 2.70 2.50 0.15 !    3D        
assign (resid 88 and name he21 ) (resid 88 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 88 and name he22 ) (resid 88 and name hg1 ) 3.80 2.50 0.15 !    3D + 0.4  
assign (resid 88 and name he22 ) (resid 88 and name hg2 ) 3.60 2.50 0.15 !    3D + 0.4  
assign (resid 88 and name he22 ) (resid 88 and name hb# ) 4.60 2.50 0.15 !    3D        
assign (resid 89 and name ha ) (resid 89 and name hb2 ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 89 and name ha ) (resid 89 and name hb1 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 92 and name ha ) (resid 92 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 92 and name ha ) (resid 92 and name hb1 ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 93 and name hn ) (resid 93 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 93 and name hn ) (resid 93 and name hb ) 3.60 2.50 0.15 !    3D        
assign (resid 93 and name ha ) (resid 93 and name hg2# ) 3.70 2.50 0.15 !    2D d2o    
assign (resid 94 and name hn ) (resid 94 and name hb# ) 4.00 2.50 0.15 !    3D        
assign (resid 94 and name hn ) (resid 94 and name hg ) 4.40 2.50 0.15 !    3D        
assign (resid 94 and name ha ) (resid 94 and name hd1# ) 3.90 2.50 0.15 !    2D d2o +  
assign (resid 94 and name ha ) (resid 94 and name hd2# ) 4.40 2.50 0.15 !    2D d2o +  
assign (resid 95 and name ha ) (resid 95 and name hg2# ) 3.60 2.50 0.15 !    2D d2o +  
assign (resid 96 and name ha ) (resid 96 and name hb ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 96 and name ha ) (resid 96 and name hg2# ) 3.50 2.50 0.15 !    2D d2o +  
assign (resid 96 and name ha ) (resid 96 and name hd1# ) 4.00 2.50 0.15 !    2D d2o +  
assign (resid 97 and name he21 ) (resid 97 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 97 and name he22 ) (resid 97 and name ha ) 3.80 2.50 0.15 !    3D        
! 
!  any amide-amide distances
! 
assign (resid 3 and name hn ) (resid 4 and name hn ) 3.40 2.50 0.15 !    3D        
assign (resid 4 and name hn ) (resid 5 and name hn ) 3.60 2.50 0.15 !    3D        
assign (resid 5 and name hn ) (resid 6 and name hn ) 4.10 2.50 0.15 !    3D + 0.4  
assign (resid 5 and name hn ) (resid 33 and name hn ) 4.50 2.50 0.15 !    3D        
assign (resid 6 and name hn ) (resid 7 and name hn ) 4.00 2.50 0.15 !    3D + 0.4  
assign (resid 7 and name hn ) (resid 86 and name hn ) 3.60 2.50 0.15 !    3D        
assign (resid 7 and name hn ) (resid 8 and name hn ) 4.60 2.50 0.15 !    3D        
assign (resid 8 and name hn ) (resid 31 and name hn ) 3.50 2.50 0.15 !    3D        
assign (resid 10 and name hn ) (resid 11 and name hn ) 3.10 2.50 0.15 !    3D        
assign (resid 10 and name hn ) (resid 31 and name hn ) 3.90 2.50 0.15 !    3D        
assign (resid 11 and name hn ) (resid 29 and name hn ) 3.20 2.50 0.15 !    3D        
assign (resid 12 and name hn ) (resid 11 and name hn ) 4.80 2.50 0.15 !    3D        
assign (resid 16 and name hn ) (resid 93 and name hn ) 4.40 2.50 0.15 !    3D        
assign (resid 16 and name hn ) (resid 95 and name hn ) 5.80 2.50 0.15 !    3D no cal 
assign (resid 18 and name hn ) (resid 95 and name hn ) 4.20 2.50 0.15 !    3D        
assign (resid 18 and name hn ) (resid 97 and name hn ) 5.50 2.50 0.15 !    3D        
assign (resid 20 and name hn ) (resid 19 and name hn ) 3.10 2.50 0.15 !    3D        
assign (resid 21 and name hn ) (resid 69 and name hn ) 4.50 2.50 0.15 !    3D        
assign (resid 21 and name hn ) (resid 22 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 22 and name hn ) (resid 23 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 22 and name hn ) (resid 20 and name hn ) 3.40 2.50 0.15 !    3D        
assign (resid 24 and name hn ) (resid 25 and name hn ) 4.50 2.50 0.15 !    3D        
assign (resid 26 and name hn ) (resid 66 and name hn ) 5.30 2.50 0.15 !    3D        
assign (resid 26 and name hn ) (resid 64 and name hn ) 3.10 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 14 and name hn ) 4.50 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 62 and name hn ) 3.20 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 82 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 38 and name hn ) 4.80 2.50 0.15 !    3D        
assign (resid 39 and name hn ) (resid 80 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 41 and name hn ) (resid 78 and name hn ) 3.10 2.50 0.15 !    3D        
assign (resid 42 and name hn ) (resid 45 and name hn ) 4.40 2.50 0.15 !    3D        
assign (resid 43 and name hn ) (resid 44 and name hn ) 2.80 2.50 0.15 !    3D        
assign (resid 44 and name hn ) (resid 45 and name hn ) 3.50 2.50 0.15 !    3D        
assign (resid 45 and name hn ) (resid 46 and name hn ) 3.60 2.50 0.15 !    3D        
assign (resid 47 and name hn ) (resid 48 and name hn ) 4.20 2.50 0.15 !    3D        
assign (resid 49 and name hn ) (resid 50 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 50 and name hn ) (resid 53 and name hn ) 3.60 2.50 0.15 !    3D        
assign (resid 51 and name hn ) (resid 52 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 52 and name hn ) (resid 53 and name hn ) 2.90 2.50 0.15 !    3D        
assign (resid 54 and name hn ) (resid 65 and name hn ) 3.80 2.50 0.15 !    3D        
assign (resid 55 and name hn ) (resid 49 and name hn ) 4.20 2.50 0.15 !    3D        
assign (resid 56 and name hn ) (resid 63 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 58 and name hn ) (resid 61 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 59 and name hn ) (resid 61 and name hn ) 3.70 2.50 0.15 !    3D        
assign (resid 60 and name hn ) (resid 61 and name hn ) 2.60 2.50 0.15 !    3D        
assign (resid 66 and name hn ) (resid 24 and name hn ) 4.60 2.50 0.15 !    3D        
assign (resid 68 and name hn ) (resid 69 and name hn ) 3.90 2.50 0.15 !    3D        
assign (resid 71 and name hn ) (resid 72 and name hn ) 4.20 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 74 and name hn ) 2.50 2.50 0.15 !    3D        
assign (resid 74 and name hn ) (resid 75 and name hn ) 5.10 2.50 0.15 !    3D + 0.5  
assign (resid 75 and name hn ) (resid 76 and name hn ) 3.50 2.50 0.15 !    3D + 0.4  
assign (resid 75 and name hn ) (resid 94 and name hn ) 5.20 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 92 and name hn ) 3.90 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 90 and name hn ) 3.20 2.50 0.15 !    3D        
assign (resid 83 and name hn ) (resid 86 and name hn ) 3.10 2.50 0.15 !    3D        
assign (resid 84 and name hn ) (resid 85 and name hn ) 3.30 2.50 0.15 !    3D        
assign (resid 84 and name hn ) (resid 33 and name hn ) 6.20 2.50 0.15 !    3D        
assign (resid 85 and name hn ) (resid 86 and name hn ) 2.90 2.50 0.15 !    3D        
assign (resid 85 and name hn ) (resid 83 and name hn ) 3.70 2.50 0.15 !    3D        
assign (resid 87 and name hn ) (resid 86 and name hn ) 4.40 2.50 0.15 !    3D        
assign (resid 96 and name hn ) (resid 97 and name hn ) 4.10 2.50 0.15 !    3D        
assign (resid 97 and name hn ) (resid 98 and name hn ) 4.10 2.50 0.15 !    3D        
!  
!  amide-alpha distances
! 
assign (resid 4 and name hn ) (resid 33 and name ha ) 6.20 2.50 0.15 !    3D        
assign (resid 6 and name hn ) (resid 86 and name ha# ) 5.60 2.50 0.15 !    3D        
assign (resid 7 and name hn ) (resid 86 and name ha# ) 3.80 2.50 0.15 !    3D        
assign (resid 8 and name hn ) (resid 86 and name ha# ) 6.60 2.50 0.15 !    3D        
assign (resid 10 and name hn ) (resid 30 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 11 and name hn ) (resid 30 and name ha ) 4.50 2.50 0.15 !    3D        
assign (resid 16 and name hn ) (resid 94 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 18 and name hn ) (resid 96 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 26 and name hn ) (resid 65 and name ha ) 3.00 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 13 and name ha ) 3.60 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 63 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 29 and name hn ) (resid 12 and name ha ) 3.80 2.50 0.15 !    3D        
assign (resid 31 and name hn ) (resid 9 and name ha ) 4.20 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 7 and name ha ) 5.40 2.50 0.15 !    3D        
assign (resid 35 and name hn ) (resid 33 and name ha ) 3.50 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 81 and name ha ) 4.90 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 83 and name ha ) 4.00 2.50 0.15 !    3D        
assign (resid 39 and name hn ) (resid 81 and name ha ) 3.60 2.50 0.15 !    3D        
assign (resid 41 and name hn ) (resid 79 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 46 and name hn ) (resid 41 and name ha ) 5.20 2.50 0.15 !    3D        
assign (resid 47 and name hn ) (resid 41 and name ha ) 5.10 2.50 0.15 !    3D        
assign (resid 53 and name hn ) (resid 51 and name ha ) 4.60 2.50 0.15 !    3D + 1.0  
assign (resid 53 and name hn ) (resid 49 and name ha ) 4.80 2.50 0.15 !    3D        
assign (resid 54 and name hn ) (resid 66 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 55 and name hn ) (resid 49 and name ha ) 5.00 2.50 0.15 !    3D        
assign (resid 56 and name hn ) (resid 64 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 58 and name hn ) (resid 62 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 61 and name hn ) (resid 57 and name ha ) 5.30 2.50 0.15 !    3D        
assign (resid 61 and name hn ) (resid 59 and name ha ) 4.50 2.50 0.15 !    3D        
assign (resid 62 and name hn ) (resid 29 and name ha ) 3.40 2.50 0.15 !    3D        
assign (resid 63 and name hn ) (resid 57 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 64 and name hn ) (resid 27 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 65 and name hn ) (resid 55 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 66 and name hn ) (resid 25 and name ha ) 3.70 2.50 0.15 !    3D        
assign (resid 69 and name hn ) (resid 21 and name ha1 ) 3.80 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 93 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 78 and name hn ) (resid 42 and name ha ) 3.80 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 91 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 89 and name ha ) 5.00 2.50 0.15 !    3D        
assign (resid 81 and name hn ) (resid 89 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 82 and name hn ) (resid 38 and name ha ) 4.00 2.50 0.15 !    3D        
assign (resid 83 and name hn ) (resid 87 and name ha ) 3.50 2.50 0.15 !    3D        
assign (resid 84 and name hn ) (resid 36 and name ha ) 4.20 2.50 0.15 !    3D        
assign (resid 86 and name hn ) (resid 82 and name ha ) 5.00 2.50 0.15 !    3D        
assign (resid 86 and name hn ) (resid 6 and name ha ) 3.80 2.50 0.15 !    3D        
assign (resid 88 and name hn ) (resid 82 and name ha ) 3.10 2.50 0.15 !    3D        
assign (resid 90 and name hn ) (resid 80 and name ha ) 3.40 2.50 0.15 !    3D        
assign (resid 92 and name hn ) (resid 78 and name ha ) 3.30 2.50 0.15 !    3D        
assign (resid 94 and name hn ) (resid 76 and name ha ) 3.80 2.50 0.15 !    3D        
assign (resid 95 and name hn ) (resid 17 and name ha ) 3.20 2.50 0.15 !    3D        
assign (resid 97 and name hn ) (resid 19 and name ha ) 3.10 2.50 0.15 !    3D        
! 
!  alpha-alpha distances
! 
assign (resid 7 and name ha ) (resid 32 and name ha2 ) 3.60 2.50 0.15 !    2D d2o    
assign (resid 7 and name ha ) (resid 32 and name ha1 ) 3.40 2.50 0.15 !    2D d2o    
assign (resid 12 and name ha ) (resid 28 and name ha ) 4.00 2.50 0.15 !    2D d2o    
assign (resid 15 and name ha ) (resid 94 and name ha ) 4.90 2.50 0.15 !    2D d2o    
assign (resid 17 and name ha ) (resid 96 and name ha ) 4.80 2.50 0.15 !    2D d2o    
assign (resid 25 and name ha ) (resid 65 and name ha ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 27 and name ha ) (resid 63 and name ha ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 29 and name ha ) (resid 61 and name ha ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 36 and name ha ) (resid 83 and name ha ) 4.00 2.50 0.15 !    2D d2o    
assign (resid 38 and name ha ) (resid 81 and name ha ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 40 and name ha ) (resid 79 and name ha ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 53 and name ha ) (resid 66 and name ha ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 55 and name ha ) (resid 64 and name ha ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 57 and name ha ) (resid 62 and name ha ) 2.90 2.50 0.15 !    2D d2o    
assign (resid 76 and name ha ) (resid 93 and name ha ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 78 and name ha ) (resid 91 and name ha ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 80 and name ha ) (resid 89 and name ha ) 3.00 2.50 0.15 !    2D d2o    
assign (resid 82 and name ha ) (resid 87 and name ha ) 2.90 2.50 0.15 !    2D d2o    
! 
!  anything involving aromatics 
! 
assign (resid 14 and name hn ) (resid 26 and name hd# ) 5.30 2.50 0.15 !    3D        
assign (resid 16 and name hn ) (resid 26 and name HZ ) 4.70 2.50 0.15 !    3D        
assign (resid 19 and name hn ) (resid 19 and name hd# ) 4.50 2.50 0.15 !    3D        
assign (resid 20 and name hn ) (resid 19 and name hd# ) 4.70 2.50 0.15 !    3D        
assign (resid 26 and name hn ) (resid 26 and name he# ) 5.00 2.50 0.15 !    3D        
assign (resid 26 and name hn ) (resid 26 and name hd# ) 4.30 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 26 and name hd# ) 4.70 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 40 and name hz2 ) 3.30 2.50 0.15 !    3D        
assign (resid 28 and name hn ) (resid 40 and name hh2 ) 3.50 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 60 and name he# ) 5.00 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 60 and name hd# ) 5.40 2.50 0.15 !    3D        
assign (resid 60 and name hn ) (resid 60 and name hd# ) 5.00 2.50 0.15 !    3D        
assign (resid 61 and name hn ) (resid 60 and name hd# ) 5.50 2.50 0.15 !    3D        
assign (resid 64 and name hn ) (resid 40 and name hz2 ) 4.30 2.50 0.15 !    3D        
assign (resid 64 and name hn ) (resid 26 and name hd# ) 5.00 2.50 0.15 !    3D        
assign (resid 64 and name hn ) (resid 64 and name hd# ) 4.60 2.50 0.15 !    3D        
assign (resid 65 and name hn ) (resid 64 and name hd# ) 4.40 2.50 0.15 !    3D        
assign (resid 75 and name hn ) (resid 77 and name he# ) 6.50 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 77 and name hd# ) 4.50 2.50 0.15 !    3D        
assign (resid 78 and name hn ) (resid 77 and name hd# ) 4.60 2.50 0.15 !    3D        
assign (resid 92 and name hn ) (resid 92 and name hd# ) 4.60 2.50 0.15 !    3D        
assign (resid 93 and name hn ) (resid 92 and name hd# ) 5.00 2.50 0.15 !    3D        
assign (resid 94 and name hn ) (resid 77 and name hd# ) 4.70 2.50 0.15 !    3D        
assign (resid 98 and name hn ) (resid 19 and name he# ) 5.20 2.50 0.15 !    3D        
assign (resid 98 and name hn ) (resid 19 and name hd# ) 5.20 2.50 0.15 !    3D        
assign (resid 19 and name hd# ) (resid 98 and name ha ) 5.10 2.50 0.15 !    2D d2o
   
assign (resid 19 and name hd# ) (resid 20 and name hg# ) 5.50 2.50 0.15 !    2D d2o
   
assign (resid 19 and name hd# ) (resid 97 and name hg# ) 5.60 2.50 0.15 !    2D d2o
   
assign (resid 19 and name hd# ) (resid 97 and name hb1 ) 5.90 2.50 0.15 !    2D d2o
   
assign (resid 19 and name hd# ) (resid 97 and name hb2 ) 5.60 2.50 0.15 !    2D d2o
   
assign (resid 19 and name he# ) (resid 19 and name ha ) 5.50 2.50 0.15 !    3D d2o
   
assign (resid 19 and name he# ) (resid 98 and name ha ) 4.80 2.50 0.15 !    2D d2o
   
assign (resid 19 and name he# ) (resid 98 and name hg# ) 5.30 2.50 0.15 !    2D d2o
   
assign (resid 19 and name he# ) (resid 98 and name hb2 ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 19 and name he# ) (resid 98 and name hb1 ) 5.00 2.50 0.15 !    2D d2o
   
assign (resid 26 and name hd# ) (resid 64 and name hd# ) 5.00 2.50 0.15 !    2D d2o    
assign (resid 26 and name hd# ) (resid 64 and name he# ) 7.00 2.50 0.15 !    2D d2o    
assign (resid 26 and name hd# ) (resid 94 and name hg ) 5.20 2.50 0.15 !    2D d2o
   
assign (resid 26 and name hd# ) (resid 13 and name hb2 ) 5.20 2.50 0.15 !    2D d2o
   
assign (resid 26 and name hd# ) (resid 13 and name hb1 ) 4.30 2.50 0.15 !    2D d2o
   
assign (resid 26 and name hd# ) (resid 64 and name hb# ) 5.00 2.50 0.15 !    2D d2o ?  
assign (resid 26 and name he# ) (resid 64 and name hd# ) 6.00 2.50 0.15 !    2D d2o    
assign (resid 26 and name he# ) (resid 64 and name he# ) 7.00 2.50 0.15 !    2D d2o    
assign (resid 26 and name he# ) (resid 64 and name HZ ) 7.50 2.50 0.15 !    2D d2o    
assign (resid 26 and name he# ) (resid 65 and name ha ) 5.50 2.50 0.15 !    2D d2o
   
assign (resid 26 and name he# ) (resid 25 and name ha ) 5.30 2.50 0.15 !    2D d2o
   
assign (resid 26 and name he# ) (resid 16 and name hg1 ) 5.10 2.50 0.15 !    2D d2o 
  
assign (resid 26 and name he# ) (resid 16 and name hg2 ) 5.30 2.50 0.15 !    2D d2o ?  
assign (resid 26 and name he# ) (resid 94 and name hb# ) 5.40 2.50 0.15 !    2D d2o
   
assign (resid 26 and name he# ) (resid 16 and name he# ) 6.10 2.50 0.15 !    2D d2o ?  
assign (resid 26 and name he# ) (resid 94 and name hg ) 4.90 2.50 0.15 !    2D d2o
   
assign (resid 26 and name he# ) (resid 94 and name hd1# ) 5.10 2.50 0.15 !    2D d2o 
  
assign (resid 26 and name he# ) (resid 94 and name hd2# ) 5.40 2.50 0.15 !    2D d2o ?  
assign (resid 26 and name he# ) (resid 13 and name hb1 ) 6.50 2.50 0.15 !    2D d2o +  
assign (resid 40 and name he3 ) (resid 92 and name he# ) 5.00 2.50 0.15 !    2D d2o    
assign (resid 40 and name he3 ) (resid 64 and name hd# ) 6.50 2.50 0.15 !    2D d2o    
assign (resid 40 and name hd1 ) (resid 40 and name ha ) 3.90 2.50 0.15 !    2D d2o ?  
assign (resid 40 and name hd1 ) (resid 39 and name ha ) 3.60 2.50 0.15 !    2D d2o ?  
assign (resid 40 and name hd1 ) (resid 40 and name hb1 ) 3.40 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hd1 ) (resid 40 and name hb2 ) 3.70 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hd1 ) (resid 55 and name hb ) 4.20 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hd1 ) (resid 55 and name hg1# ) 4.00 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hd1 ) (resid 55 and name hg2# ) 4.30 2.50 0.15 !    2D d2o ?  
assign (resid 40 and name hd1 ) (resid 38 and name hg2# ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hd1 ) (resid 38 and name hg1# ) 4.20 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hd1 ) (resid 79 and name hg2# ) 4.90 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he1 ) (resid 62 and name hg ) 3.50 2.50 0.15 !    3D        
assign (resid 40 and name he1 ) (resid 38 and name hg2# ) 4.50 2.50 0.15 !    3D        
assign (resid 40 and name he1 ) (resid 38 and name hb ) 4.20 2.50 0.15 !    3D + 0.5  
assign (resid 40 and name he1 ) (resid 64 and name hb# ) 5.20 2.50 0.15 !    3D        
assign (resid 40 and name he1 ) (resid 79 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 40 and name he1 ) (resid 57 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 40 and name he1 ) (resid 62 and name hb1 ) 3.90 2.50 0.15 !    2D        
assign (resid 40 and name he1 ) (resid 62 and name hb2 ) 4.30 2.50 0.15 !    2D        
assign (resid 40 and name he3 ) (resid 79 and name ha ) 4.20 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he3 ) (resid 40 and name ha ) 3.50 2.50 0.15 !    2D d2o ?  
assign (resid 40 and name he3 ) (resid 40 and name hb1 ) 3.10 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he3 ) (resid 40 and name hb2 ) 3.70 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he3 ) (resid 79 and name hb ) 3.00 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he3 ) (resid 55 and name hg2# ) 5.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he3 ) (resid 79 and name hg1# ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he3 ) (resid 79 and name hb ) 4.50 2.50 0.15 !    3D        
assign (resid 40 and name he3 ) (resid 79 and name hg2# ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name he3 ) (resid 47 and name hd2# ) 4.00 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 27 and name ha ) 3.70 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 63 and name ha ) 3.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 13 and name ha ) 4.60 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 13 and name hd# ) 4.30 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 28 and name hb1 ) 4.00 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 28 and name hb2 ) 4.30 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 26 and name hb# ) 4.20 2.50 0.15 !    2D d2o    
assign (resid 40 and name hh2 ) (resid 13 and name hb1 ) 3.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 13 and name hb2 ) 5.00 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 79 and name hg1# ) 4.70 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hh2 ) (resid 79 and name hg2# ) 4.70 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz1 ) (resid 92 and name he# ) 5.50 2.50 0.15 !    2D d2o    
assign (resid 40 and name hz1 ) (resid 79 and name hb ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz1 ) (resid 38 and name hg1# ) 5.60 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz1 ) (resid 79 and name hg1# ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz1 ) (resid 79 and name hg2# ) 4.70 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 27 and name ha ) 4.10 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 62 and name ha ) 4.40 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 63 and name ha ) 3.30 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 28 and name ha ) 6.80 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 62 and name hb1 ) 4.00 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 62 and name hb2 ) 4.40 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 28 and name hb# ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 64 and name hb# ) 5.00 2.50 0.15 !    2D d2o    
assign (resid 40 and name hz2 ) (resid 13 and name hb1 ) 4.70 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 38 and name hg1# ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 38 and name hg2# ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 40 and name hz2 ) (resid 79 and name hg2# ) 4.70 2.50 0.15 !    2D d2o
   
assign (resid 53 and name hd1 ) (resid 64 and name HZ ) 4.00 2.50 0.15 !    2D d2o    
assign (resid 53 and name hd1 ) (resid 64 and name he# ) 6.50 2.50 0.15 !    2D d2o    
assign (resid 53 and name hd1 ) (resid 53 and name ha ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 53 and name hd1 ) (resid 47 and name ha ) 5.50 2.50 0.15 !    2D d2o ?  
assign (resid 53 and name hd1 ) (resid 53 and name hb1 ) 3.50 2.50 0.15 !    2D d2o
   
assign (resid 53 and name hd1 ) (resid 53 and name hb2 ) 3.80 2.50 0.15 !    2D d2o
   
assign (resid 53 and name hd1 ) (resid 47 and name hg ) 4.30 2.50 0.15 !    2D d2o
   
assign (resid 53 and name hd1 ) (resid 50 and name hn ) 5.60 2.50 0.15 !    2D d2o    
assign (resid 60 and name hd# ) (resid 31 and name ha ) 5.20 2.50 0.15 !    2D d2o
   
assign (resid 60 and name hd# ) (resid 60 and name ha ) 5.40 2.50 0.15 !    2D d2o
   
assign (resid 60 and name hd# ) (resid 36 and name hd1 ) 4.50 2.50 0.15 !    2D d2o
   
assign (resid 60 and name hd# ) (resid 36 and name hd2 ) 4.70 2.50 0.15 !    2D d2o
   
assign (resid 60 and name hd# ) (resid 36 and name hb1 ) 5.70 2.50 0.15 !    2D d2o
   
assign (resid 60 and name hd# ) (resid 35 and name hg1# ) 5.60 2.50 0.15 !    2D d2o
   
assign (resid 60 and name hd# ) (resid 35 and name hg2# ) 5.30 2.50 0.15 !    2D d2o
   
assign (resid 60 and name hd# ) (resid 35 and name ha ) 5.90 2.50 0.15 !    2D d2o    
assign (resid 60 and name hd# ) (resid 61 and name hg# ) 5.30 2.50 0.15 !    2D d2o    
assign (resid 60 and name he# ) (resid 60 and name ha ) 5.60 2.50 0.15 !    2D d2o
 + 
assign (resid 60 and name he# ) (resid 36 and name hd1 ) 4.30 2.50 0.15 !    2D d2o
   
assign (resid 60 and name he# ) (resid 36 and name hd2 ) 4.70 2.50 0.15 !    2D d2o
   
assign (resid 60 and name he# ) (resid 31 and name ha ) 5.60 2.50 0.15 !    2D d2o
   
assign (resid 60 and name he# ) (resid 61 and name hg# ) 7.30 2.50 0.15 !    2D d2o
 + 
assign (resid 60 and name he# ) (resid 35 and name ha ) 6.00 2.50 0.15 !    2D d2o
   
assign (resid 60 and name he# ) (resid 35 and name hg1# ) 5.10 2.50 0.15 !    2D d2o
   
assign (resid 60 and name he# ) (resid 35 and name hg2# ) 5.50 2.50 0.15 !    2D d2o  
 
assign (resid 64 and name he# ) (resid 77 and name hd# ) 6.20 2.50 0.15 !    2D d2o    
assign (resid 64 and name he# ) (resid 77 and name he# ) 7.00 2.50 0.15 !    2D d2o    
assign (resid 64 and name he# ) (resid 92 and name he# ) 6.00 2.50 0.15 !    2D d2o    
assign (resid 64 and name he# ) (resid 53 and name ha ) 5.50 2.50 0.15 !    2D d2o
   
assign (resid 64 and name he# ) (resid 64 and name ha ) 5.40 2.50 0.15 !    2D d2o
   
assign (resid 64 and name he# ) (resid 66 and name ha ) 5.50 2.50 0.15 !    2D d2o ?  
assign (resid 64 and name he# ) (resid 64 and name hb# ) 4.70 2.50 0.15 !    2D d2o ?  
assign (resid 64 and name he# ) (resid 47 and name hd2# ) 5.00 2.50 0.15 !    2D d2o
   
assign (resid 64 and name he# ) (resid 53 and name hb1 ) 5.70 2.50 0.15 !    2D d2o
   
assign (resid 64 and name he# ) (resid 53 and name hb2 ) 5.50 2.50 0.15 !    2D d2o 
  
assign (resid 64 and name he# ) (resid 55 and name ha ) 5.30 2.50 0.15 !    2D d2o
   
assign (resid 64 and name he# ) (resid 55 and name hb ) 5.00 2.50 0.15 !    2D d2o
   
assign (resid 64 and name hd# ) (resid 64 and name ha ) 4.10 2.50 0.15 !    2D d2o
   
assign (resid 64 and name hd# ) (resid 40 and name hb# ) 5.50 2.50 0.15 !    2D d2o
   
assign (resid 64 and name hd# ) (resid 94 and name hg ) 7.40 2.50 0.15 !    2D d2o
   
assign (resid 64 and name hd# ) (resid 55 and name hg1# ) 6.10 2.50 0.15 !    2D d2o
   
assign (resid 64 and name hd# ) (resid 55 and name hg2# ) 5.00 2.50 0.15 !    2D d2o 
  
assign (resid 64 and name hd# ) (resid 47 and name hd2# ) 5.00 2.50 0.15 !    2D d2o
   
assign (resid 64 and name hd# ) (resid 92 and name he# ) 6.50 2.50 0.15 !    2D d2o    
assign (resid 64 and name HZ ) (resid 47 and name hd2# ) 4.80 2.50 0.15 !    2D d2o
   
assign (resid 77 and name hd# ) (resid 78 and name ha ) 5.90 2.50 0.15 !    2D d2o    
assign (resid 77 and name hd# ) (resid 93 and name ha ) 5.50 2.50 0.15 !    2D d2o ?  
assign (resid 77 and name hd# ) (resid 42 and name ha ) 6.80 2.50 0.15 !    2D d2o
   
assign (resid 77 and name hd# ) (resid 76 and name hb1 ) 6.20 2.50 0.15 !    2D d2o
   
assign (resid 77 and name hd# ) (resid 76 and name hb2 ) 6.80 2.50 0.15 !    2D d2o
   
assign (resid 77 and name hd# ) (resid 94 and name hb# ) 5.10 2.50 0.15 !    2D d2o
   
assign (resid 77 and name hd# ) (resid 66 and name hd1# ) 6.00 2.50 0.15 !    2D d2o
   
assign (resid 77 and name hd# ) (resid 47 and name hg ) 4.50 2.50 0.15 !    2D d2o  
 
assign (resid 77 and name hd# ) (resid 47 and name hb# ) 6.20 2.50 0.15 !    2D d2o
   
assign (resid 77 and name hd# ) (resid 47 and name hd2# ) 4.50 2.50 0.15 !    2D d2o    
assign (resid 77 and name hd# ) (resid 47 and name hd1# ) 5.20 2.50 0.15 !    2D d2o    
assign (resid 77 and name hd# ) (resid 41 and name ha ) 7.20 2.50 0.15 !    2D d2o    
assign (resid 77 and name hd# ) (resid 44 and name ha1 ) 5.50 2.50 0.15 !    2D d2o    
assign (resid 77 and name he# ) (resid 94 and name hb# ) 6.20 2.50 0.15 !    2D d2o
   
assign (resid 77 and name he# ) (resid 42 and name hb# ) 6.50 2.50 0.15 !    2D d2o
   
assign (resid 77 and name he# ) (resid 73 and name ha ) 5.50 2.50 0.15 !    2D d2o
   
assign (resid 77 and name he# ) (resid 73 and name hb2 ) 5.10 2.50 0.15 !    2D d2o    
assign (resid 77 and name he# ) (resid 73 and name hb1 ) 3.90 2.50 0.15 !    2D d2o    
assign (resid 77 and name he# ) (resid 47 and name hb# ) 6.50 2.50 0.15 !    2D d2o
   
assign (resid 77 and name he# ) (resid 47 and name hd1# ) 5.50 2.50 0.15 !    2D d2o
   
assign (resid 77 and name he# ) (resid 47 and name hd2# ) 5.50 2.50 0.15 !    2D d2o 
  
assign (resid 77 and name he# ) (resid 47 and name hg ) 5.00 2.50 0.15 !    2D d2o    
assign (resid 77 and name he# ) (resid 66 and name hg1# ) 7.20 2.50 0.15 !    2D d2o
   
assign (resid 77 and name he# ) (resid 66 and name hd1# ) 5.30 2.50 0.15 !    2D d2o
   
assign (resid 77 and name he# ) (resid 74 and name ha ) 6.90 2.50 0.15 !    2D d2o
   
assign (resid 92 and name hd# ) (resid 78 and name ha ) 5.00 2.50 0.15 !    2D d2o
   
assign (resid 92 and name hd# ) (resid 15 and name ha ) 4.90 2.50 0.15 !    2D d2o
   
assign (resid 92 and name hd# ) (resid 77 and name hb# ) 5.70 2.50 0.15 !    2D d2o
   
assign (resid 92 and name hd# ) (resid 79 and name hb ) 6.30 2.50 0.15 !    2D d2o
   
assign (resid 92 and name hd# ) (resid 94 and name hb# ) 6.50 2.50 0.15 !    2D d2o    
assign (resid 92 and name hd# ) (resid 78 and name ha ) 4.90 2.50 0.15 !    2D d2o
   
assign (resid 92 and name hd# ) (resid 13 and name hg# ) 5.50 2.50 0.15 !    2D d2o    
assign (resid 92 and name hd# ) (resid 13 and name hd# ) 6.80 2.50 0.15 !    2D d2o    
assign (resid 92 and name hd# ) (resid 90 and name hb# ) 6.50 2.50 0.15 !    2D d2o
   
assign (resid 92 and name he# ) (resid 79 and name hg1# ) 5.00 2.50 0.15 !    2D d2o
   
assign (resid 92 and name he# ) (resid 15 and name ha ) 5.70 2.50 0.15 !    2D d2o
   
assign (resid 92 and name he# ) (resid 77 and name hb# ) 4.70 2.50 0.15 !    2D d2o ?  
assign (resid 92 and name he# ) (resid 94 and name hb# ) 6.00 2.50 0.15 !    2D d2o
   
assign (resid 92 and name he# ) (resid 79 and name hb ) 4.90 2.50 0.15 !    2D d2o
   
assign (resid 92 and name he# ) (resid 66 and name hd1# ) 6.70 2.50 0.15 !    2D d2o
   
! 
!  any other backbone-sidechain distances
! 
assign (resid 4 and name hn ) (resid 2 and name hd# ) 4.40 2.50 0.15 !    3D        
assign (resid 4 and name hn ) (resid 33 and name hb# ) 4.20 2.50 0.15 !    3D        
assign (resid 4 and name hn ) (resid 33 and name hg# ) 4.50 2.50 0.15 !    3D        
assign (resid 5 and name hn ) (resid 33 and name hb# ) 4.30 2.50 0.15 !    3D        
assign (resid 5 and name hn ) (resid 33 and name hg# ) 4.60 2.50 0.15 !    3D        
assign (resid 6 and name hn ) (resid 85 and name hg# ) 5.20 2.50 0.15 !    3D        
assign (resid 7 and name hn ) (resid 85 and name hg# ) 4.70 2.50 0.15 !    3D        
assign (resid 7 and name hn ) (resid 85 and name hb# ) 6.40 2.50 0.15 !    3D        
assign (resid 7 and name hn ) (resid 5 and name hd2# ) 4.90 2.50 0.15 !    3D        
assign (resid 8 and name hn ) (resid 81 and name hg1# ) 4.80 2.50 0.15 !    3D        
assign (resid 8 and name ha ) (resid 9 and name hg1# ) 4.80 2.50 0.15 !    2D d2o +  
assign (resid 9 and name hn ) (resid 88 and name hg# ) 4.30 2.50 0.15 !    3D        
assign (resid 11 and name hn ) (resid 9 and name hg2# ) 4.10 2.50 0.15 !    3D        
assign (resid 11 and name hn ) (resid 29 and name hb2 ) 3.60 2.50 0.15 !    3D        
assign (resid 11 and name hn ) (resid 29 and name hb1 ) 4.20 2.50 0.15 !    3D        
assign (resid 12 and name hn ) (resid 9 and name hg2# ) 4.50 2.50 0.15 !    3D        
assign (resid 12 and name ha ) (resid 9 and name hg2# ) 4.00 2.50 0.15 !    2D d2o    
assign (resid 12 and name ha ) (resid 9 and name hd1# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 15 and name ha ) (resid 92 and name hb2 ) 3.20 2.50 0.15 !    2D d2o    
assign (resid 15 and name ha ) (resid 92 and name hb1 ) 4.20 2.50 0.15 !    2D d2o    
assign (resid 15 and name ha ) (resid 94 and name hd2# ) 4.40 2.50 0.15 !    2D d2o +  
assign (resid 17 and name ha ) (resid 95 and name hb ) 3.10 2.50 0.15 !    2D d2o    
assign (resid 18 and name hn ) (resid 95 and name hg2# ) 5.70 2.50 0.15 !    3D        
assign (resid 18 and name hn ) (resid 96 and name hg2# ) 5.20 2.50 0.15 !    3D        
assign (resid 18 and name hn ) (resid 95 and name hb ) 3.70 2.50 0.15 !    3D        
assign (resid 20 and name ha ) (resid 96 and name hg2# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 20 and name ha ) (resid 96 and name hg1# ) 5.30 2.50 0.15 !    2D d2o +  
assign (resid 20 and name hn ) (resid 18 and name hg1# ) 4.90 2.50 0.15 !    3D + 0.1  
assign (resid 20 and name hn ) (resid 18 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 21 and name hn ) (resid 69 and name hg1# ) 5.00 2.50 0.15 !    3D        
assign (resid 21 and name hn ) (resid 69 and name hb ) 5.00 2.50 0.15 !    3D        
assign (resid 21 and name hn ) (resid 18 and name hg2# ) 5.20 2.50 0.15 !    3D        
assign (resid 22 and name hn ) (resid 18 and name hg2# ) 4.40 2.50 0.15 !    3D        
assign (resid 22 and name hn ) (resid 18 and name hg1# ) 4.20 2.50 0.15 !    3D        
assign (resid 23 and name hn ) (resid 18 and name hg1# ) 5.10 2.50 0.15 !    3D        
assign (resid 23 and name hn ) (resid 18 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 24 and name hn ) (resid 18 and name hg2# ) 5.40 2.50 0.15 !    3D        
assign (resid 24 and name hn ) (resid 18 and name hg1# ) 4.80 2.50 0.15 !    3D        
assign (resid 25 and name hn ) (resid 16 and name he# ) 4.50 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 13 and name hb# ) 4.60 2.50 0.15 !    3D        
assign (resid 27 and name hn ) (resid 13 and name hg# ) 5.20 2.50 0.15 !    3D        
assign (resid 27 and name ha ) (resid 63 and name hg2# ) 4.30 2.50 0.15 !    2D d2o +  
assign (resid 28 and name hn ) (resid 63 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 28 and name ha ) (resid 13 and name hb2 ) 5.60 2.50 0.15 !    2D d2o    
assign (resid 28 and name ha ) (resid 13 and name hb1 ) 4.30 2.50 0.15 !    2D d2o    
assign (resid 28 and name ha ) (resid 11 and name hb ) 3.50 2.50 0.15 !    2D d2o    
assign (resid 29 and name hn ) (resid 11 and name hb ) 3.00 2.50 0.15 !    3D        
assign (resid 29 and name hn ) (resid 11 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 29 and name hn ) (resid 10 and name hd2# ) 5.00 2.50 0.15 !    3D        
assign (resid 29 and name ha ) (resid 61 and name hb2 ) 3.20 2.50 0.15 !    2D d2o    
assign (resid 29 and name ha ) (resid 61 and name hb1 ) 4.50 2.50 0.15 !    2D d2o    
assign (resid 29 and name ha ) (resid 61 and name hg2 ) 5.50 2.50 0.15 !    2D d2o    
assign (resid 29 and name ha ) (resid 61 and name hg1 ) 5.00 2.50 0.15 !    2D d2o    
assign (resid 31 and name hn ) (resid 10 and name hb# ) 4.70 2.50 0.15 !    3D        
assign (resid 31 and name hn ) (resid 10 and name hd1# ) 5.50 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 5 and name hd2# ) 5.00 2.50 0.15 !    3D        
assign (resid 32 and name hn ) (resid 8 and name hg# ) 6.60 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 5 and name hd1# ) 4.90 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 5 and name hd2# ) 4.60 2.50 0.15 !    3D        
assign (resid 33 and name hn ) (resid 5 and name hg ) 4.90 2.50 0.15 !    3D        
assign (resid 36 and name ha ) (resid 83 and name hb2 ) 3.20 2.50 0.15 !    2D d2o    
assign (resid 36 and name ha ) (resid 83 and name hb1 ) 2.80 2.50 0.15 !    2D d2o    
assign (resid 37 and name hn ) (resid 83 and name hb2 ) 4.40 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 83 and name hb1 ) 4.40 2.50 0.15 !    3D        
assign (resid 37 and name hn ) (resid 81 and name hg1# ) 5.00 2.50 0.15 !    3D        
assign (resid 38 and name ha ) (resid 79 and name hg2# ) 4.30 2.50 0.15 !    2D d2o +  
assign (resid 39 and name hn ) (resid 79 and name hg2# ) 4.70 2.50 0.15 !    3D        
assign (resid 39 and name ha ) (resid 38 and name hg2# ) 5.00 2.50 0.15 !    2D d2o +  
assign (resid 40 and name hn ) (resid 38 and name hg1# ) 4.90 2.50 0.15 !    3D        
assign (resid 40 and name ha ) (resid 79 and name hb ) 3.10 2.50 0.15 !    2D + d2o  
assign (resid 40 and name ha ) (resid 47 and name hd2# ) 4.70 2.50 0.15 !    2D d2o +  
assign (resid 40 and name ha ) (resid 79 and name hg1# ) 4.80 2.50 0.15 !    2D d2o +  
assign (resid 40 and name ha ) (resid 79 and name hg2# ) 3.80 2.50 0.15 !    2D d2o +  
assign (resid 41 and name hn ) (resid 79 and name hb ) 4.50 2.50 0.15 !    3D        
assign (resid 41 and name hn ) (resid 79 and name hg2# ) 5.40 2.50 0.15 !    3D        
assign (resid 41 and name hn ) (resid 47 and name hd2# ) 4.50 2.50 0.15 !    3D        
assign (resid 41 and name ha ) (resid 47 and name hg ) 5.20 2.50 0.15 !    2D d2o    
assign (resid 41 and name ha ) (resid 47 and name hd1# ) 3.60 2.50 0.15 !    2D d2o +  
assign (resid 42 and name hn ) (resid 47 and name hd1# ) 5.00 2.50 0.15 !    3D        
assign (resid 42 and name ha ) (resid 47 and name hd1# ) 6.00 2.50 0.15 !    2D d2o +  
assign (resid 43 and name hn ) (resid 41 and name hd1# ) 6.40 2.50 0.15 !    3D        
assign (resid 44 and name ha1 ) (resid 47 and name hd1# ) 5.10 2.50 0.15 !    2D        
assign (resid 44 and name hn ) (resid 47 and name hd1# ) 5.10 2.50 0.15 !    3D        
assign (resid 45 and name hn ) (resid 47 and name hd1# ) 6.00 2.50 0.15 !    2D        
assign (resid 46 and name hn ) (resid 41 and name hd1# ) 6.50 2.50 0.15 !    3D + 0.2  
assign (resid 47 and name ha ) (resid 53 and name hb2 ) 4.60 2.50 0.15 !    3D        
assign (resid 47 and name ha ) (resid 53 and name hb1 ) 4.70 2.50 0.15 !    3D        
assign (resid 48 and name ha ) (resid 55 and name hg1# ) 5.50 2.50 0.15 !    2D d2o    
assign (resid 48 and name ha ) (resid 55 and name hg2# ) 5.50 2.50 0.15 !    2D d2o    
assign (resid 49 and name hn ) (resid 55 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 49 and name hn ) (resid 55 and name hb ) 4.30 2.50 0.15 !    3D        
assign (resid 49 and name hn ) (resid 55 and name hg1# ) 6.40 2.50 0.15 !    3D        
assign (resid 50 and name hn ) (resid 53 and name hb# ) 5.40 2.50 0.15 !    3D        
assign (resid 52 and name hn ) (resid 50 and name hb# ) 5.00 2.50 0.15 !    2D from M 
assign (resid 53 and name ha ) (resid 66 and name hd1# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 53 and name hn ) (resid 50 and name hb# ) 5.50 2.50 0.15 !    3D + 1.0  
assign (resid 53 and name hn ) (resid 49 and name hb ) 5.60 2.50 0.15 !    3D        
assign (resid 54 and name hn ) (resid 65 and name hg# ) 4.50 2.50 0.15 !    3D        
assign (resid 54 and name hn ) (resid 66 and name hg2# ) 5.30 2.50 0.15 !    3D        
assign (resid 54 and name hn ) (resid 66 and name hg1# ) 4.50 2.50 0.15 !    3D        
assign (resid 55 and name hn ) (resid 49 and name hg2# ) 4.60 2.50 0.15 !    3D        
assign (resid 57 and name ha ) (resid 62 and name hb2 ) 3.80 2.50 0.15 !    2D d2o    
assign (resid 57 and name ha ) (resid 62 and name hb1 ) 4.30 2.50 0.15 !    2D d2o    
assign (resid 59 and name ha ) (resid 35 and name hg2# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 59 and name ha ) (resid 35 and name hg1# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 60 and name hn ) (resid 58 and name hg2# ) 4.90 2.50 0.15 !    3D        
assign (resid 61 and name hn ) (resid 58 and name hg2# ) 5.20 2.50 0.15 !    3D + 0.5  
assign (resid 62 and name hn ) (resid 28 and name hg ) 3.70 2.50 0.15 !    3D        
assign (resid 62 and name hn ) (resid 38 and name hg2# ) 5.30 2.50 0.15 !    3D        
assign (resid 62 and name ha ) (resid 57 and name hg2# ) 4.70 2.50 0.15 !    2D d2o +  
assign (resid 62 and name ha ) (resid 38 and name hg2# ) 6.00 2.50 0.15 !    2D d2o +  
assign (resid 63 and name hn ) (resid 55 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 63 and name hn ) (resid 38 and name hg2# ) 5.50 2.50 0.15 !    3D        
assign (resid 63 and name ha ) (resid 27 and name hb# ) 3.90 2.50 0.15 !    2D d2o +  
assign (resid 64 and name hn ) (resid 26 and name hb# ) 4.60 2.50 0.15 !    3D        
assign (resid 64 and name ha ) (resid 55 and name hg1# ) 5.10 2.50 0.15 !    2D d2o +  
assign (resid 64 and name ha ) (resid 55 and name hg2# ) 4.00 2.50 0.15 !    2D d2o +  
assign (resid 65 and name hn ) (resid 55 and name hg2# ) 4.30 2.50 0.15 !    3D        
assign (resid 67 and name hn ) (resid 53 and name hb# ) 5.60 2.50 0.15 !    3D        
assign (resid 67 and name hn ) (resid 69 and name hb ) 4.70 2.50 0.15 !    3D        
assign (resid 72 and name hn ) (resid 70 and name hb1 ) 4.20 2.50 0.15 !    3D        
assign (resid 72 and name hn ) (resid 70 and name hb2 ) 4.40 2.50 0.15 !    3D        
assign (resid 72 and name hn ) (resid 52 and name hd# ) 5.50 2.50 0.15 !    3D + 1.0  
assign (resid 73 and name hn ) (resid 96 and name hg1# ) 5.40 2.50 0.15 !    3D        
assign (resid 73 and name hn ) (resid 96 and name hd1# ) 4.80 2.50 0.15 !    3D        
assign (resid 74 and name hn ) (resid 96 and name hg1# ) 4.70 2.50 0.15 !    3D        
assign (resid 74 and name hn ) (resid 96 and name hd1# ) 4.50 2.50 0.15 !    3D        
assign (resid 74 and name ha ) (resid 95 and name hg2# ) 4.50 2.50 0.15 !    3D        
assign (resid 75 and name hn ) (resid 96 and name hg1# ) 6.40 2.50 0.15 !    3D        
assign (resid 75 and name hn ) (resid 96 and name hd1# ) 5.50 2.50 0.15 !    3D        
assign (resid 75 and name hn ) (resid 95 and name hg2# ) 4.00 2.50 0.15 !    3D        
assign (resid 75 and name ha# ) (resid 95 and name hg2# ) 4.90 2.50 0.15 !    3D        
assign (resid 76 and name hn ) (resid 93 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 76 and name ha ) (resid 93 and name hg2# ) 4.00 2.50 0.15 !    2D + 1.0  
assign (resid 76 and name hn ) (resid 93 and name hb ) 3.60 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 93 and name hg2# ) 5.40 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 94 and name hd2# ) 5.20 2.50 0.15 !    3D        
assign (resid 77 and name hn ) (resid 47 and name hd2# ) 6.50 2.50 0.15 !    3D        
assign (resid 78 and name hn ) (resid 42 and name hb# ) 4.50 2.50 0.15 !    3D        
assign (resid 78 and name hn ) (resid 47 and name hd2# ) 5.10 2.50 0.15 !    3D        
assign (resid 78 and name hn ) (resid 47 and name hd1# ) 5.20 2.50 0.15 !    3D        
assign (resid 78 and name ha ) (resid 79 and name hg1# ) 4.80 2.50 0.15 !    2D d2o +  
assign (resid 79 and name hn ) (resid 91 and name hg# ) 5.30 2.50 0.15 !    3D        
assign (resid 79 and name hn ) (resid 90 and name hb# ) 4.90 2.50 0.15 !    3D        
assign (resid 79 and name ha ) (resid 41 and name hd2# ) 4.20 2.50 0.15 !    2D d2o +  
assign (resid 80 and name hn ) (resid 39 and name hb ) 3.60 2.50 0.15 !    3D        
assign (resid 81 and name ha ) (resid 38 and name hg2# ) 4.20 2.50 0.15 !    2D d2o +  
assign (resid 81 and name ha ) (resid 79 and name hg2# ) 5.00 2.50 0.15 !    2D d2o +  
assign (resid 82 and name hn ) (resid 37 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 82 and name ha ) (resid 7 and name hb# ) 4.60 2.50 0.15 !    2D d2o +  
assign (resid 83 and name hn ) (resid 87 and name hg# ) 5.60 2.50 0.15 !    3D        
!  83 ASN  HN      5 LEU  QQD     7.80 # 3D
assign (resid 83 and name hn ) (resid 7 and name hb# ) 4.40 2.50 0.15 !    3D        
assign (resid 85 and name hn ) (resid 7 and name hb# ) 6.00 2.50 0.15 !    3D        
assign (resid 85 and name hn ) (resid 6 and name hb# ) 6.20 2.50 0.15 !    3D        
assign (resid 85 and name hn ) (resid 83 and name hb1 ) 3.70 2.50 0.15 !    3D        
assign (resid 86 and name hn ) (resid 7 and name hb# ) 4.30 2.50 0.15 !    3D        
assign (resid 86 and name hn ) (resid 6 and name hb# ) 5.00 2.50 0.15 !    3D        
assign (resid 87 and name ha ) (resid 82 and name hg# ) 4.00 2.50 0.15 !    2D d2o +  
assign (resid 87 and name ha ) (resid 7 and name hb# ) 4.60 2.50 0.15 !    2D d2o +  
assign (resid 88 and name ha ) (resid 9 and name hg1# ) 5.60 2.50 0.15 !    2D d2o +  
assign (resid 89 and name hn ) (resid 9 and name hd1# ) 4.60 2.50 0.15 !    3D        
assign (resid 89 and name ha ) (resid 81 and name hb ) 3.60 2.50 0.15 !    2D d2o    
assign (resid 89 and name ha ) (resid 81 and name hg# ) 4.80 2.50 0.15 !    2D d2o +  
assign (resid 89 and name ha ) (resid 9 and name hd1# ) 3.80 2.50 0.15 !    2D d3o +  
assign (resid 89 and name ha ) (resid 79 and name hg1# ) 4.10 2.50 0.15 !    2S d2o +  
assign (resid 90 and name hn ) (resid 79 and name hb ) 4.80 2.50 0.15 !    3D        
assign (resid 90 and name hn ) (resid 79 and name hg1# ) 4.60 2.50 0.15 !    3D        
assign (resid 90 and name hn ) (resid 79 and name hg2# ) 4.90 2.50 0.15 !    3D        
assign (resid 90 and name ha ) (resid 9 and name hg2# ) 5.80 2.50 0.15 !    2D d2o    
assign (resid 90 and name ha ) (resid 9 and name hd1# ) 4.80 2.50 0.15 !    2D d2o    
assign (resid 90 and name hn ) (resid 78 and name hb2 ) 4.20 2.50 0.15 !    2D        
assign (resid 91 and name ha ) (resid 78 and name hb2 ) 3.60 2.50 0.15 !    2D d2o    
assign (resid 91 and name ha ) (resid 78 and name hb1 ) 3.20 2.50 0.15 !    2D d2o    
assign (resid 92 and name hn ) (resid 78 and name hb# ) 4.40 2.50 0.15 !    3D        
assign (resid 92 and name ha ) (resid 15 and name hb1 ) 3.80 2.50 0.15 !    2D d2o    
assign (resid 93 and name hn ) (resid 15 and name hb1 ) 3.90 2.50 0.15 !    3D        
assign (resid 93 and name hn ) (resid 15 and name hb2 ) 3.70 2.50 0.15 !    3D        
assign (resid 95 and name ha ) (resid 74 and name hb# ) 5.40 2.50 0.15 !    2D        
!  
!  noes involving exchangable sidechain protons
! 
assign (resid 8 and name he ) (resid 31 and name hb1 ) 3.80 2.50 0.15 !    3D        
assign (resid 8 and name he ) (resid 31 and name hb2 ) 4.20 2.50 0.15 !    3D        
assign (resid 8 and name he ) (resid 5 and name hd2# ) 4.40 2.50 0.15 !    3D        
assign (resid 8 and name he ) (resid 5 and name hd1# ) 5.40 2.50 0.15 !    3D        
assign (resid 8 and name he ) (resid 7 and name hn ) 6.60 2.50 0.15 !    3D        
assign (resid 28 and name hg ) (resid 13 and name hd# ) 5.00 2.50 0.15 !    2D h2o    
assign (resid 28 and name hg ) (resid 79 and name hg2# ) 4.40 2.50 0.15 !    2D h2o +  
assign (resid 28 and name hg ) (resid 40 and name hz2 ) 4.10 2.50 0.15 !    2D h2o    
assign (resid 33 and name hn ) (resid 83 and name hd22 ) 4.30 2.50 0.15 !    3D        
assign (resid 42 and name he ) (resid 76 and name hb2 ) 4.50 2.50 0.15 !    2D        
assign (resid 42 and name he ) (resid 76 and name hb1 ) 4.00 2.50 0.15 !    2D        
assign (resid 62 and name hg ) (resid 57 and name hg2# ) 4.60 2.50 0.15 !    2D h2o +  
assign (resid 62 and name hg ) (resid 57 and name ha ) 3.10 2.50 0.15 !    2D h2o    
assign (resid 62 and name hg ) (resid 63 and name hn ) 4.00 2.50 0.15 !    2D h2o    
assign (resid 62 and name hg ) (resid 38 and name hg1# ) 5.00 2.50 0.15 !    2D h2o +  
assign (resid 62 and name hg ) (resid 38 and name hg2# ) 3.50 2.50 0.15 !    2D h2o +  
assign (resid 62 and name hg ) (resid 56 and name hg2# ) 5.00 2.50 0.15 !    2D h2o +  
assign (resid 62 and name hg ) (resid 40 and name he1 ) 2.60 2.50 0.15 !    2D h2o    
assign (resid 77 and name hh ) (resid 73 and name ha ) 2.90 2.50 0.15 !    2D h2o    
assign (resid 77 and name hh ) (resid 73 and name hb2 ) 3.30 2.50 0.15 !    2D h2o    
assign (resid 77 and name hh ) (resid 73 and name hb1 ) 3.20 2.50 0.15 !    2D h2o    
assign (resid 77 and name hh ) (resid 73 and name hn ) 4.50 2.50 0.15 !    2D h2o    
assign (resid 77 and name hh ) (resid 96 and name hg1# ) 7.00 2.50 0.15 !    2D h2o +  
assign (resid 77 and name hh ) (resid 96 and name hd1# ) 6.70 2.50 0.15 !    2D h2o    
assign (resid 45 and name he21 ) (resid 46 and name hg1# ) 5.60 2.50 0.15 !    3D        
assign (resid 45 and name he22 ) (resid 46 and name hg2# ) 5.00 2.50 0.15 !    3D        
assign (resid 54 and name he21 ) (resid 56 and name hg2# ) 4.80 2.50 0.15 !    3D        
assign (resid 54 and name he21 ) (resid 49 and name hg2# ) 4.90 2.50 0.15 !    3D        
assign (resid 54 and name he22 ) (resid 49 and name hg2# ) 5.10 2.50 0.15 !    3D        
assign (resid 76 and name hd21 ) (resid 93 and name hg2# ) 5.30 2.50 0.15 !    3D        
assign (resid 76 and name hd22 ) (resid 93 and name hg2# ) 5.40 2.50 0.15 !    3D        
assign (resid 88 and name he21 ) (resid 9 and name hd1# ) 5.00 2.50 0.15 !    3D        
assign (resid 88 and name he21 ) (resid 8 and name hd# ) 6.60 2.50 0.15 !    3D        
assign (resid 88 and name he21 ) (resid 9 and name hb ) 4.20 2.50 0.15 !    3D        
assign (resid 88 and name he22 ) (resid 9 and name hd1# ) 5.50 2.50 0.15 !    3D        
assign (resid 88 and name he22 ) (resid 9 and name hb ) 3.90 2.50 0.15 !    3D        
assign (resid 88 and name he22 ) (resid 8 and name hd# ) 5.50 2.50 0.15 !    3D        
! 
!  any other sidechain-sidechain distances
! 
assign (resid 9 and name hd1# ) (resid 90 and name hb# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 9 and name hg2# ) (resid 90 and name hb# ) 6.00 2.50 0.15 !    2D d2o +  
assign (resid 13 and name hd# ) (resid 28 and name hb2 ) 4.40 2.50 0.15 !    2D d2o +  
assign (resid 13 and name hd# ) (resid 28 and name hb1 ) 4.80 2.50 0.15 !    2D d2o +  
assign (resid 13 and name hd# ) (resid 28 and name hg ) 5.00 2.50 0.15 !    2D from M 
assign (resid 13 and name hd# ) (resid 79 and name hg2# ) 5.70 2.50 0.15 !    2D d2o +  
assign (resid 13 and name hd# ) (resid 79 and name hg1# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 13 and name hd# ) (resid 90 and name hb# ) 4.80 2.50 0.15 !    2D d2o +  
assign (resid 16 and name hb# ) (resid 18 and name hg1# ) 5.60 2.50 0.15 !    2D d2o +  
assign (resid 16 and name hb# ) (resid 18 and name hg2# ) 6.60 2.50 0.15 !    2D d2o +  
assign (resid 19 and name hb2 ) (resid 97 and name hb# ) 6.80 2.50 0.15 !    2D d2o +  
assign (resid 19 and name hb2 ) (resid 22 and name hg# ) 4.80 2.50 0.15 !    2D        
assign (resid 19 and name hb1 ) (resid 22 and name hg# ) 5.00 2.50 0.15 !    2D        
assign (resid 28 and name hb2 ) (resid 79 and name hg2# ) 5.50 2.50 0.15 !    2D        
assign (resid 28 and name hb1 ) (resid 79 and name hg2# ) 6.00 2.50 0.15 !    2D        
assign (resid 28 and name hg ) (resid 79 and name hg2# ) 4.40 2.50 0.15 !    2D        
assign (resid 29 and name hb2 ) (resid 11 and name hb ) 3.40 2.50 0.15 !    2D d2o    
assign (resid 29 and name hb1 ) (resid 11 and name hb ) 4.00 2.50 0.15 !    2D d2o    
assign (resid 29 and name hb2 ) (resid 60 and name hb2 ) 6.70 2.50 0.15 !    2D        
assign (resid 29 and name hb1 ) (resid 60 and name hb2 ) 5.70 2.50 0.15 !    2D        
assign (resid 38 and name hg2# ) (resid 30 and name hg2# ) 4.90 2.50 0.15 !    2D d2o +  
assign (resid 38 and name hg2# ) (resid 57 and name hg2# ) 5.40 2.50 0.15 !    2D d2o +  
assign (resid 38 and name hg1# ) (resid 57 and name hg2# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 39 and name hb ) (resid 41 and name hd2# ) 4.60 2.50 0.15 !    2D d2o +  
assign (resid 39 and name hb ) (resid 41 and name hd1# ) 6.00 2.50 0.15 !    2D d2o +  
assign (resid 39 and name hg2# ) (resid 46 and name hb ) 4.60 2.50 0.15 !    2D        
assign (resid 39 and name hg2# ) (resid 46 and name hg1# ) 5.30 2.50 0.15 !    2D        
assign (resid 39 and name hb ) (resid 80 and name hb ) 4.00 2.50 0.15 !    2D d2o    
assign (resid 40 and name hb2 ) (resid 47 and name hd2# ) 4.00 2.50 0.15 !    2D d2o +  
assign (resid 40 and name hb1 ) (resid 47 and name hd2# ) 3.00 2.50 0.15 !    2D d2o +  
assign (resid 40 and name hb1 ) (resid 47 and name hd1# ) 3.80 2.50 0.15 !    2D d2o +  
assign (resid 40 and name hb2 ) (resid 47 and name hd1# ) 4.60 2.50 0.15 !    2D d2o +  
assign (resid 40 and name hb2 ) (resid 47 and name hb2 ) 2.40 2.50 0.15 !    2D d2o    
assign (resid 40 and name hb2 ) (resid 47 and name hb1 ) 3.90 2.50 0.15 !    2D d2o    
assign (resid 40 and name hb1 ) (resid 47 and name hb2 ) 2.60 2.50 0.15 !    2D d2o    
assign (resid 40 and name hb1 ) (resid 47 and name hb1 ) 3.70 2.50 0.15 !    2D d2o    
assign (resid 41 and name hd1# ) (resid 46 and name hg1# ) 5.80 2.50 0.15 !    2D d2o +  
assign (resid 41 and name hb# ) (resid 46 and name hg1# ) 5.00 2.50 0.15 !    2D d2o +  
assign (resid 41 and name hd2# ) (resid 80 and name hb ) 5.20 2.50 0.15 !    2D d2o +  
assign (resid 43 and name hd# ) (resid 74 and name hg# ) 6.50 2.50 0.15 !    2D d2o +  
assign (resid 47 and name hd2# ) (resid 64 and name hb# ) 6.00 2.50 0.15 !    2D d2o +  
assign (resid 47 and name hd2# ) (resid 42 and name hb# ) 5.00 2.50 0.15 !    2D d3o +  
assign (resid 49 and name hg2# ) (resid 55 and name hb ) 4.90 2.50 0.15 !    2D d2o +  
assign (resid 49 and name hg2# ) (resid 55 and name hg1# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 49 and name hg2# ) (resid 55 and name hg2# ) 6.00 2.50 0.15 !    2D d2o +  
assign (resid 50 and name hb1 ) (resid 53 and name hb# ) 7.00 2.50 0.15 !    2D d2o +  
assign (resid 52 and name hb# ) (resid 70 and name hg# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 52 and name hg# ) (resid 70 and name hg# ) 6.10 2.50 0.15 !    2D d2o +  
assign (resid 52 and name hb# ) (resid 68 and name hb2 ) 6.00 2.50 0.15 !    2D d2o +  
assign (resid 62 and name hb2 ) (resid 38 and name hg2# ) 4.00 2.50 0.15 !    2D d2o +  
assign (resid 62 and name hb1 ) (resid 38 and name hg2# ) 3.80 2.50 0.15 !    2D d2o +  
assign (resid 62 and name hb2 ) (resid 79 and name hg2# ) 5.00 2.50 0.15 !    2D d2o +  
assign (resid 69 and name hg2# ) (resid 73 and name hb2 ) 3.00 2.50 0.15 !    2D d2o +  
assign (resid 69 and name hg2# ) (resid 73 and name hb1 ) 4.00 2.50 0.15 !    2D d2o +  
assign (resid 76 and name hb2 ) (resid 93 and name hg2# ) 5.80 2.50 0.15 !    2D d2o +  
assign (resid 76 and name hb1 ) (resid 93 and name hg2# ) 5.20 2.50 0.15 !    2D d2o +  
assign (resid 76 and name hb2 ) (resid 93 and name hb ) 4.20 2.50 0.15 !    2D d2o +  
assign (resid 76 and name hb1 ) (resid 93 and name hb ) 4.60 2.50 0.15 !    2D d2o +  
assign (resid 78 and name hb1 ) (resid 79 and name hg1# ) 5.20 2.50 0.15 !    2S d2o +  
assign (resid 79 and name hg2# ) (resid 38 and name hg2# ) 4.50 2.50 0.15 !    2D d2o +  
assign (resid 79 and name hg2# ) (resid 9 and name hd1# ) 5.20 2.50 0.15 !    2D d2o +  
assign (resid 79 and name hg2# ) (resid 38 and name hg1# ) 5.50 2.50 0.15 !    2D d2o +  
assign (resid 79 and name hg2# ) (resid 81 and name hg2# ) 4.60 2.50 0.15 !    2D d2o +  
assign (resid 79 and name hg2# ) (resid 90 and name hb# ) 5.20 2.50 0.15 !    2D d2o +  
assign (resid 79 and name hg2# ) (resid 81 and name hb ) 4.10 2.50 0.15 !    2D d2o +  
assign (resid 81 and name hb ) (resid 88 and name hg# ) 6.40 2.50 0.15 !    2D d2o +  
assign (resid 81 and name hb ) (resid 88 and name hb# ) 5.90 2.50 0.15 !    2D d2o +  
! 
!  hydrogen bonds in beta sheets
!  only those that involve protected HN groups!
! 
!  parallel beta sheet A'-G
! 
assign (resid 16 and name O ) (resid 95 and name hn ) 2.70 2.50 0.15 !              
assign (resid 16 and name O ) (resid 95 and name N ) 3.70 2.50 0.15 !              
assign (resid 16 and name hn ) (resid 93 and name O ) 2.70 2.50 0.15 !              
assign (resid 16 and name N ) (resid 93 and name O ) 3.70 2.50 0.15 !              
assign (resid 18 and name hn ) (resid 95 and name O ) 2.70 2.50 0.15 !              
assign (resid 18 and name N ) (resid 95 and name O ) 2.70 2.50 0.15 !              
!  
!  antiparallel beta sheets
! 
assign (resid 28 and name O ) (resid 62 and name hn ) 2.70 2.50 0.15 !              
assign (resid 28 and name O ) (resid 62 and name N ) 3.70 2.50 0.15 !              
assign (resid 28 and name hn ) (resid 62 and name O ) 2.70 2.50 0.15 !              
assign (resid 28 and name N ) (resid 62 and name O ) 3.70 2.50 0.15 !              
assign (resid 26 and name O ) (resid 64 and name hn ) 2.70 2.50 0.15 !              
assign (resid 26 and name O ) (resid 64 and name N ) 3.70 2.50 0.15 !              
assign (resid 26 and name hn ) (resid 64 and name O ) 2.70 2.50 0.15 !              
assign (resid 26 and name N ) (resid 64 and name O ) 3.70 2.50 0.15 !              
assign (resid 39 and name O ) (resid 80 and name hn ) 2.70 2.50 0.15 !              
assign (resid 39 and name O ) (resid 80 and name N ) 3.70 2.50 0.15 !              
assign (resid 39 and name hn ) (resid 80 and name O ) 2.70 2.50 0.15 !              
assign (resid 39 and name N ) (resid 80 and name O ) 3.70 2.50 0.15 !              
assign (resid 41 and name O ) (resid 78 and name hn ) 2.70 2.50 0.15 !              
assign (resid 41 and name O ) (resid 78 and name N ) 3.70 2.50 0.15 !              
assign (resid 41 and name hn ) (resid 78 and name O ) 2.70 2.50 0.15 !              
assign (resid 41 and name N ) (resid 78 and name O ) 3.70 2.50 0.15 !              
assign (resid 54 and name O ) (resid 65 and name hn ) 2.70 2.50 0.15 !              
assign (resid 54 and name O ) (resid 65 and name N ) 3.70 2.50 0.15 !              
assign (resid 54 and name hn ) (resid 65 and name O ) 2.70 2.50 0.15 !              
assign (resid 54 and name N ) (resid 65 and name O ) 3.70 2.50 0.15 !              
assign (resid 56 and name O ) (resid 63 and name hn ) 2.70 2.50 0.15 !              
assign (resid 56 and name O ) (resid 63 and name N ) 3.70 2.50 0.15 !              
assign (resid 56 and name hn ) (resid 63 and name O ) 2.70 2.50 0.15 !              
assign (resid 56 and name N ) (resid 63 and name O ) 2.70 2.50 0.15 !              
assign (resid 75 and name O ) (resid 94 and name hn ) 2.70 2.50 0.15 !              
assign (resid 75 and name O ) (resid 94 and name N ) 3.70 2.50 0.15 !              
assign (resid 77 and name O ) (resid 92 and name hn ) 2.70 2.50 0.15 !              
assign (resid 77 and name O ) (resid 92 and name N ) 3.70 2.50 0.15 !              
assign (resid 77 and name hn ) (resid 92 and name O ) 2.70 2.50 0.15 !              
assign (resid 77 and name N ) (resid 92 and name O ) 3.70 2.50 0.15 !              
assign (resid 79 and name O ) (resid 90 and name hn ) 2.70 2.50 0.15 !              
assign (resid 79 and name O ) (resid 90 and name N ) 3.70 2.50 0.15 !              
assign (resid 79 and name hn ) (resid 90 and name O ) 2.70 2.50 0.15 !              
assign (resid 79 and name N ) (resid 90 and name O ) 3.70 2.50 0.15 !              
assign (resid 81 and name O ) (resid 88 and name hn ) 2.70 2.50 0.15 !              
assign (resid 81 and name O ) (resid 88 and name N ) 3.70 2.50 0.15 !              
assign (resid 81 and name hn ) (resid 88 and name O ) 2.70 2.50 0.15 !              
assign (resid 81 and name N ) (resid 88 and name O ) 3.70 2.50 0.15 !              
assign (resid 83 and name O ) (resid 86 and name hn ) 2.70 2.50 0.15 !              
assign (resid 83 and name O ) (resid 86 and name N ) 3.70 2.50 0.15 !              
assign (resid 83 and name hn ) (resid 86 and name O ) 2.70 2.50 0.15 !              
assign (resid 83 and name N ) (resid 86 and name O ) 3.70 2.50 0.15 !              


  Entry H atom name         Submitted Coord H atom name
    1   1H    SER  -6           HT1      SER   1  23.055  -1.294   0.421
    2   2H    SER  -6           HT3      SER   1  22.801  -2.164   1.855
    3   3H    SER  -6           HT2      SER   1  21.507  -1.345   1.120
    4    HA   SER  -6           HA       SER   1  22.264   0.741   1.770
    5   1HB   SER  -6           HB2      SER   1  22.823  -1.432   3.789
    6   2HB   SER  -6           HB1      SER   1  22.912   0.272   4.223
    7    HG   SER  -6           HG       SER   1  20.782   0.490   3.841
    8    H    LYS  -5           HN       LYS   2  24.083   1.185   0.301
    9    HA   LYS  -5           HA       LYS   2  26.753   0.379   0.578
   10   1HB   LYS  -5           HB2      LYS   2  27.224   2.621  -0.476
   11   2HB   LYS  -5           HB1      LYS   2  25.934   1.722  -1.271
   12   1HG   LYS  -5           HG2      LYS   2  24.870   3.754  -1.072
   13   2HG   LYS  -5           HG1      LYS   2  24.434   3.079   0.495
   14   1HD   LYS  -5           HD2      LYS   2  25.311   5.053   1.247
   15   2HD   LYS  -5           HD1      LYS   2  26.823   4.152   1.136
   16   1HE   LYS  -5           HE2      LYS   2  27.284   6.163  -0.042
   17   2HE   LYS  -5           HE1      LYS   2  26.883   5.016  -1.335
   18   1HZ   LYS  -5           HZ2      LYS   2  24.738   6.534  -0.004
   19   2HZ   LYS  -5           HZ1      LYS   2  25.648   7.278  -1.230
   20   3HZ   LYS  -5           HZ3      LYS   2  24.769   5.867  -1.566
   21    H    THR  -4           HN       THR   3  25.036   2.954   2.349
   22    HA   THR  -4           HA       THR   3  27.471   3.589   3.907
   23    HB   THR  -4           HB       THR   3  25.606   5.109   5.032
   24    HG1  THR  -4           HG1      THR   3  23.819   5.323   3.868
   25   1HG2  THR  -4          HG22      THR   3  27.239   5.330   2.626
   26   2HG2  THR  -4          HG21      THR   3  25.824   6.381   2.571
   27   3HG2  THR  -4          HG23      THR   3  26.966   6.508   3.908
   28    H    THR  -3           HN       THR   4  24.184   3.296   5.194
   29    HA   THR  -3           HA       THR   4  24.608   0.837   6.649
   30    HB   THR  -3           HB       THR   4  26.317   2.162   7.770
   31    HG1  THR  -3           HG1      THR   4  25.656   1.345   9.567
   32   1HG2  THR  -3          HG22      THR   4  25.298   4.375   7.150
   33   2HG2  THR  -3          HG21      THR   4  24.116   4.133   8.436
   34   3HG2  THR  -3          HG23      THR   4  25.828   4.282   8.830
   35    H    LEU  -2           HN       LEU   5  22.453   2.502   5.264
   36    HA   LEU  -2           HA       LEU   5  20.546   3.110   7.401
   37   1HB   LEU  -2           HB2      LEU   5  21.053   3.822   4.714
   38   2HB   LEU  -2           HB1      LEU   5  19.484   3.016   4.709
   39    HG   LEU  -2           HG       LEU   5  20.288   5.324   6.504
   40   1HD1  LEU  -2          HD13      LEU   5  18.748   5.081   3.947
   41   2HD1  LEU  -2          HD12      LEU   5  18.225   6.277   5.132
   42   3HD1  LEU  -2          HD11      LEU   5  19.857   6.350   4.468
   43   1HD2  LEU  -2          HD22      LEU   5  18.688   3.586   7.459
   44   2HD2  LEU  -2          HD21      LEU   5  18.054   5.229   7.372
   45   3HD2  LEU  -2          HD23      LEU   5  17.572   4.033   6.170
   46    H    ALA  -1           HN       ALA   6  18.231   2.163   5.912
   47    HA   ALA  -1           HA       ALA   6  18.367  -0.667   5.427
   48   1HB   ALA  -1           HB1      ALA   6  17.446   0.301   8.155
   49   2HB   ALA  -1           HB3      ALA   6  17.268  -1.353   7.571
   50   3HB   ALA  -1           HB2      ALA   6  18.876  -0.676   7.824
   51    H    ALA   0           HN       ALA   7  15.577  -0.142   7.257
   52    HA   ALA   0           HA       ALA   7  14.094   1.157   5.030
   53   1HB   ALA   0           HB2      ALA   7  14.338  -1.526   5.090
   54   2HB   ALA   0           HB1      ALA   7  12.959  -1.351   6.175
   55   3HB   ALA   0           HB3      ALA   7  12.868  -0.730   4.527
   56    H    ARG   1           HN       ARG   8  12.899   2.713   6.010
   57    HA   ARG   1           HA       ARG   8  11.451   2.055   8.535
   58   1HB   ARG   1           HB2      ARG   8  12.238   4.259   9.443
   59   2HB   ARG   1           HB1      ARG   8  13.558   3.120   9.175
   60   1HG   ARG   1           HG2      ARG   8  14.550   4.618   7.825
   61   2HG   ARG   1           HG1      ARG   8  13.165   4.526   6.736
   62   1HD   ARG   1           HD2      ARG   8  12.376   6.548   7.418
   63   2HD   ARG   1           HD1      ARG   8  12.640   6.157   9.129
   64    HE   ARG   1           HE       ARG   8  15.127   6.574   7.656
   65   1HH1  ARG   1          HH21      ARG   8  12.594   8.667   8.181
   66   2HH1  ARG   1          HH22      ARG   8  13.469   9.778   9.180
   67   1HH2  ARG   1          HH11      ARG   8  16.252   7.731   9.476
   68   2HH2  ARG   1          HH12      ARG   8  15.541   9.249   9.913
   69    H    ILE   2           HN       ILE   9   9.332   2.562   8.140
   70    HA   ILE   2           HA       ILE   9   8.539   4.178   5.866
   71    HB   ILE   2           HB       ILE   9   7.039   3.041   8.243
   72   1HG1  ILE   2          HG12      ILE   9   7.504   2.061   5.408
   73   2HG1  ILE   2          HG11      ILE   9   8.122   1.327   6.886
   74   1HG2  ILE   2          HG21      ILE   9   6.047   4.193   5.615
   75   2HG2  ILE   2          HG23      ILE   9   5.039   3.318   6.768
   76   3HG2  ILE   2          HG22      ILE   9   5.763   4.861   7.222
   77   1HD1  ILE   2          HD12      ILE   9   5.575   1.239   7.553
   78   2HD1  ILE   2          HD11      ILE   9   5.322   1.351   5.812
   79   3HD1  ILE   2          HD13      ILE   9   6.248   0.010   6.484
   80    H    LEU   3           HN       LEU  10   9.475   6.265   6.270
   81    HA   LEU   3           HA       LEU  10   9.352   7.878   8.546
   82   1HB   LEU   3           HB2      LEU  10  10.432   8.292   6.304
   83   2HB   LEU   3           HB1      LEU  10   8.838   8.700   5.673
   84    HG   LEU   3           HG       LEU  10   9.522  10.113   8.156
   85   1HD1  LEU   3          HD12      LEU  10  11.244  10.271   5.695
   86   2HD1  LEU   3          HD11      LEU  10  10.969  11.721   6.662
   87   3HD1  LEU   3          HD13      LEU  10  11.726  10.305   7.391
   88   1HD2  LEU   3          HD21      LEU  10   7.803  10.369   5.950
   89   2HD2  LEU   3          HD23      LEU  10   8.019  11.543   7.248
   90   3HD2  LEU   3          HD22      LEU  10   8.965  11.683   5.766
   91    H    THR   4           HN       THR  11   6.845   7.228   6.168
   92    HA   THR   4           HA       THR  11   4.750   8.151   8.037
   93    HB   THR   4           HB       THR  11   5.150   9.264   5.236
   94    HG1  THR   4           HG1      THR  11   5.941  11.001   6.195
   95   1HG2  THR   4          HG21      THR  11   2.768   8.968   6.084
   96   2HG2  THR   4          HG23      THR  11   3.167  10.132   7.347
   97   3HG2  THR   4          HG22      THR  11   3.222  10.616   5.652
   98    H    LYS   5           HN       LYS  12   2.765   7.048   7.597
   99    HA   LYS   5           HA       LYS  12   2.964   4.963   5.477
  100   1HB   LYS   5           HB2      LYS  12   1.456   3.708   6.953
  101   2HB   LYS   5           HB1      LYS  12   2.817   4.312   7.892
  102   1HG   LYS   5           HG2      LYS  12   0.870   6.362   7.930
  103   2HG   LYS   5           HG1      LYS  12   0.007   4.856   8.243
  104   1HD   LYS   5           HD2      LYS  12   0.733   5.026  10.373
  105   2HD   LYS   5           HD1      LYS  12   2.334   4.614   9.756
  106   1HE   LYS   5           HE2      LYS  12   3.030   6.860   9.692
  107   2HE   LYS   5           HE1      LYS  12   1.363   7.472   9.676
  108   1HZ   LYS   5           HZ3      LYS  12   1.059   6.509  11.897
  109   2HZ   LYS   5           HZ2      LYS  12   2.693   6.045  11.919
  110   3HZ   LYS   5           HZ1      LYS  12   2.275   7.691  11.886
  111    HA   PRO   6           HA       PRO  13  -0.706   6.596   3.641
  112   1HB   PRO   6           HB2      PRO  13  -1.938   4.324   2.751
  113   2HB   PRO   6           HB1      PRO  13  -0.436   4.938   2.048
  114   1HG   PRO   6           HG2      PRO  13  -0.880   2.585   3.708
  115   2HG   PRO   6           HG1      PRO  13   0.511   3.001   2.701
  116   1HD   PRO   6           HD2      PRO  13   0.222   3.252   5.561
  117   2HD   PRO   6           HD1      PRO  13   1.659   3.559   4.566
  118    H    ARG   7           HN       ARG  14  -2.418   7.481   4.772
  119    HA   ARG   7           HA       ARG  14  -3.672   6.365   7.056
  120   1HB   ARG   7           HB2      ARG  14  -5.378   8.101   6.597
  121   2HB   ARG   7           HB1      ARG  14  -3.753   8.735   6.331
  122   1HG   ARG   7           HG2      ARG  14  -4.160   7.901   3.861
  123   2HG   ARG   7           HG1      ARG  14  -5.859   8.023   4.318
  124   1HD   ARG   7           HD2      ARG  14  -5.690  10.233   3.808
  125   2HD   ARG   7           HD1      ARG  14  -4.721  10.393   5.286
  126    HE   ARG   7           HE       ARG  14  -3.237   9.422   2.940
  127   1HH1  ARG   7          HH11      ARG  14  -4.649  12.346   3.235
  128   2HH1  ARG   7          HH12      ARG  14  -3.201  13.274   3.443
  129   1HH2  ARG   7          HH21      ARG  14  -1.175  10.500   3.917
  130   2HH2  ARG   7          HH22      ARG  14  -1.235  12.229   3.829
  131    H    SER   8           HN       SER  15  -6.197   5.878   6.990
  132    HA   SER   8           HA       SER  15  -6.575   3.735   4.957
  133   1HB   SER   8           HB2      SER  15  -8.105   4.359   7.495
  134   2HB   SER   8           HB1      SER  15  -8.161   2.866   6.570
  135    HG   SER   8           HG       SER  15  -6.276   3.792   8.356
  136    H    MET   9           HN       MET  16  -9.325   3.542   5.009
  137    HA   MET   9           HA       MET  16 -10.754   5.998   4.580
  138   1HB   MET   9           HB2      MET  16  -8.884   5.496   2.662
  139   2HB   MET   9           HB1      MET  16 -10.282   4.677   1.982
  140   1HG   MET   9           HG2      MET  16 -10.246   6.992   1.214
  141   2HG   MET   9           HG1      MET  16 -11.610   6.764   2.298
  142   1HE   MET   9           HE1      MET  16  -8.319   7.766   1.532
  143   2HE   MET   9           HE3      MET  16  -8.334   9.447   2.084
  144   3HE   MET   9           HE2      MET  16  -7.517   8.210   3.037
  145    H    THR  10           HN       THR  17 -12.725   5.356   2.974
  146    HA   THR  10           HA       THR  17 -13.471   2.528   3.024
  147    HB   THR  10           HB       THR  17 -14.808   4.548   4.843
  148    HG1  THR  10           HG1      THR  17 -13.524   2.124   5.510
  149   1HG2  THR  10          HG21      THR  17 -15.922   2.326   3.559
  150   2HG2  THR  10          HG23      THR  17 -15.575   1.778   5.199
  151   3HG2  THR  10          HG22      THR  17 -16.596   3.193   4.939
  152    H    VAL  11           HN       VAL  18 -14.542   2.356   1.115
  153    HA   VAL  11           HA       VAL  18 -16.466   4.505   0.359
  154    HB   VAL  11           HB       VAL  18 -15.643   4.231  -1.943
  155   1HG1  VAL  11          HG13      VAL  18 -14.538   5.818  -0.305
  156   2HG1  VAL  11          HG12      VAL  18 -13.302   4.583  -0.065
  157   3HG1  VAL  11          HG11      VAL  18 -13.521   5.315  -1.655
  158   1HG2  VAL  11          HG22      VAL  18 -15.010   1.853  -1.746
  159   2HG2  VAL  11          HG21      VAL  18 -13.676   2.822  -2.373
  160   3HG2  VAL  11          HG23      VAL  18 -13.674   2.305  -0.687
  161    H    TYR  12           HN       TYR  19 -17.868   3.552  -1.578
  162    HA   TYR  12           HA       TYR  19 -19.020   1.032  -0.591
  163   1HB   TYR  12           HB2      TYR  19 -20.002   3.318  -1.721
  164   2HB   TYR  12           HB1      TYR  19 -19.938   2.263  -3.128
  165    HD1  TYR  12           HD2      TYR  19 -20.766   1.728   0.510
  166    HD2  TYR  12           HD1      TYR  19 -21.995   1.268  -3.583
  167    HE1  TYR  12           HE2      TYR  19 -22.851   0.622   1.255
  168    HE2  TYR  12           HE1      TYR  19 -24.078   0.164  -2.833
  169    HH   TYR  12           HH       TYR  19 -24.534  -0.871   0.408
  170    H    GLU  13           HN       GLU  20 -17.014   2.204  -3.199
  171    HA   GLU  13           HA       GLU  20 -16.406  -0.565  -4.022
  172   1HB   GLU  13           HB2      GLU  20 -17.074  -0.037  -6.388
  173   2HB   GLU  13           HB1      GLU  20 -18.437  -0.032  -5.270
  174   1HG   GLU  13           HG2      GLU  20 -18.261   2.428  -5.078
  175   2HG   GLU  13           HG1      GLU  20 -16.929   2.418  -6.229
  176    H    GLY  14           HN       GLY  21 -15.564   1.128  -6.664
  177   1HA   GLY  14           HA2      GLY  21 -12.915   1.817  -5.514
  178   2HA   GLY  14           HA1      GLY  21 -13.240   1.519  -7.222
  179    H    GLU  15           HN       GLU  22 -14.538   3.731  -4.718
  180    HA   GLU  15           HA       GLU  22 -15.322   5.816  -6.434
  181   1HB   GLU  15           HB2      GLU  22 -14.816   5.343  -3.625
  182   2HB   GLU  15           HB1      GLU  22 -14.301   6.971  -4.069
  183   1HG   GLU  15           HG2      GLU  22 -16.979   5.885  -4.932
  184   2HG   GLU  15           HG1      GLU  22 -16.765   6.669  -3.367
  185    H    SER  16           HN       SER  23 -12.513   6.377  -4.367
  186    HA   SER  16           HA       SER  23 -10.497   6.620  -6.362
  187   1HB   SER  16           HB2      SER  23 -10.709   9.305  -6.236
  188   2HB   SER  16           HB1      SER  23 -11.525   8.361  -7.478
  189    HG   SER  16           HG       SER  23 -12.620   9.130  -4.969
  190    H    ALA  17           HN       ALA  24 -10.367   5.711  -3.789
  191    HA   ALA  17           HA       ALA  24  -9.466   7.822  -1.954
  192   1HB   ALA  17           HB2      ALA  24 -10.701   5.697  -1.343
  193   2HB   ALA  17           HB1      ALA  24  -9.239   4.803  -1.759
  194   3HB   ALA  17           HB3      ALA  24  -9.218   5.957  -0.425
  195    H    ARG  18           HN       ARG  25  -7.401   8.616  -2.014
  196    HA   ARG  18           HA       ARG  25  -5.293   6.982  -3.371
  197   1HB   ARG  18           HB2      ARG  25  -6.185   9.584  -3.707
  198   2HB   ARG  18           HB1      ARG  25  -4.731   9.791  -2.729
  199   1HG   ARG  18           HG2      ARG  25  -3.975   7.887  -4.604
  200   2HG   ARG  18           HG1      ARG  25  -4.982   8.998  -5.533
  201   1HD   ARG  18           HD2      ARG  25  -2.902  10.117  -3.666
  202   2HD   ARG  18           HD1      ARG  25  -2.422   9.534  -5.273
  203    HE   ARG  18           HE       ARG  25  -4.633  11.050  -5.843
  204   1HH1  ARG  18          HH11      ARG  25  -4.652  12.939  -3.843
  205   2HH1  ARG  18          HH12      ARG  25  -3.366  14.048  -4.181
  206   1HH2  ARG  18          HH21      ARG  25  -1.726  11.897  -6.351
  207   2HH2  ARG  18          HH22      ARG  25  -1.709  13.458  -5.601
  208    H    PHE  19           HN       PHE  26  -3.308   6.630  -2.304
  209    HA   PHE  19           HA       PHE  26  -3.098   7.569   0.537
  210   1HB   PHE  19           HB2      PHE  26  -2.570   4.770  -0.512
  211   2HB   PHE  19           HB1      PHE  26  -2.463   5.291   1.168
  212    HD1  PHE  19           HD1      PHE  26  -4.707   6.704   1.895
  213    HD2  PHE  19           HD2      PHE  26  -4.485   3.580  -1.038
  214    HE1  PHE  19           HE1      PHE  26  -7.125   6.257   2.187
  215    HE2  PHE  19           HE2      PHE  26  -6.901   3.134  -0.754
  216    HZ   PHE  19           HZ       PHE  26  -8.228   4.472   0.862
  217    H    SER  20           HN       SER  27  -0.772   6.918   1.355
  218    HA   SER  20           HA       SER  27   1.352   6.590  -0.549
  219   1HB   SER  20           HB2      SER  27   0.910   8.735  -1.367
  220   2HB   SER  20           HB1      SER  27   0.491   9.354   0.229
  221    HG   SER  20           HG       SER  27   2.598   9.444   0.757
  222    H    CYS  21           HN       CYS  28   3.073   5.903   0.560
  223    HA   CYS  21           HA       CYS  28   3.330   6.686   3.441
  224   1HB   CYS  21           HB2      CYS  28   4.213   4.373   3.732
  225   2HB   CYS  21           HB1      CYS  28   2.565   4.373   3.111
  226    HG   CYS  21           HG       CYS  28   4.558   2.876   1.756
  227    H    ASP  22           HN       ASP  29   5.276   7.784   3.777
  228    HA   ASP  22           HA       ASP  29   7.289   7.742   1.611
  229   1HB   ASP  22           HB2      ASP  29   7.312   9.236   4.233
  230   2HB   ASP  22           HB1      ASP  29   8.192   9.644   2.772
  231    H    THR  23           HN       THR  30   8.711   6.058   1.695
  232    HA   THR  23           HA       THR  30   9.735   5.239   4.389
  233    HB   THR  23           HB       THR  30   9.920   3.023   3.477
  234    HG1  THR  23           HG1      THR  30  10.627   3.259   1.460
  235   1HG2  THR  23          HG21      THR  30   7.497   4.380   3.670
  236   2HG2  THR  23          HG23      THR  30   7.394   3.561   2.113
  237   3HG2  THR  23          HG22      THR  30   7.695   2.632   3.579
  238    H    ASP  24           HN       ASP  31  11.901   5.385   4.707
  239    HA   ASP  24           HA       ASP  31  13.612   6.210   2.393
  240   1HB   ASP  24           HB2      ASP  31  13.527   6.736   5.336
  241   2HB   ASP  24           HB1      ASP  31  15.086   6.832   4.519
  242    H    GLY  25           HN       GLY  32  15.889   5.360   2.467
  243   1HA   GLY  25           HA2      GLY  32  16.835   3.269   4.071
  244   2HA   GLY  25           HA1      GLY  32  15.926   2.490   2.775
  245    H    GLU  26           HN       GLU  33  18.683   2.068   2.968
  246    HA   GLU  26           HA       GLU  33  19.706   3.647   0.636
  247   1HB   GLU  26           HB2      GLU  33  20.723   4.174   2.853
  248   2HB   GLU  26           HB1      GLU  33  21.250   2.494   2.972
  249   1HG   GLU  26           HG2      GLU  33  23.143   3.518   2.064
  250   2HG   GLU  26           HG1      GLU  33  22.313   2.955   0.613
  251    HA   PRO  27           HA       PRO  34  21.106   3.557  -0.898
  252   1HB   PRO  27           HB2      PRO  34  20.798   2.902  -3.535
  253   2HB   PRO  27           HB1      PRO  34  22.292   2.575  -2.634
  254   1HG   PRO  27           HG2      PRO  34  20.076   0.731  -3.357
  255   2HG   PRO  27           HG1      PRO  34  21.820   0.436  -3.305
  256   1HD   PRO  27           HD2      PRO  34  20.083  -0.376  -1.357
  257   2HD   PRO  27           HD1      PRO  34  21.804  -0.041  -1.071
  258    H    VAL  28           HN       VAL  35  18.442   1.419  -1.527
  259    HA   VAL  28           HA       VAL  35  16.573   3.703  -1.583
  260    HB   VAL  28           HB       VAL  35  17.123   1.728  -3.804
  261   1HG1  VAL  28          HG13      VAL  35  14.695   1.620  -3.288
  262   2HG1  VAL  28          HG12      VAL  35  14.599   3.372  -3.468
  263   3HG1  VAL  28          HG11      VAL  35  15.008   2.364  -4.857
  264   1HG2  VAL  28          HG23      VAL  35  17.217   4.650  -3.359
  265   2HG2  VAL  28          HG22      VAL  35  18.162   3.649  -4.462
  266   3HG2  VAL  28          HG21      VAL  35  16.533   4.158  -4.909
  267    HA   PRO  29           HA       PRO  36  14.470   0.641   0.829
  268   1HB   PRO  29           HB2      PRO  36  12.064   1.911   1.096
  269   2HB   PRO  29           HB1      PRO  36  13.522   2.425   1.966
  270   1HG   PRO  29           HG2      PRO  36  12.237   3.608  -0.423
  271   2HG   PRO  29           HG1      PRO  36  13.102   4.393   0.904
  272   1HD   PRO  29           HD2      PRO  36  14.151   3.898  -1.608
  273   2HD   PRO  29           HD1      PRO  36  15.105   4.208  -0.142
  274    H    THR  30           HN       THR  37  11.965  -0.252   0.743
  275    HA   THR  30           HA       THR  37  11.096  -0.622  -2.077
  276    HB   THR  30           HB       THR  37  11.523  -3.005  -0.284
  277    HG1  THR  30           HG1      THR  37  13.431  -1.658  -1.882
  278   1HG2  THR  30          HG21      THR  37  10.736  -2.485  -3.017
  279   2HG2  THR  30          HG23      THR  37  12.168  -3.514  -2.976
  280   3HG2  THR  30          HG22      THR  37  10.704  -4.005  -2.123
  281    H    VAL  31           HN       VAL  38   8.860  -1.186  -2.200
  282    HA   VAL  31           HA       VAL  38   7.426  -1.356   0.425
  283    HB   VAL  31           HB       VAL  38   7.424   0.895  -0.751
  284   1HG1  VAL  31          HG13      VAL  38   7.025  -0.566  -3.004
  285   2HG1  VAL  31          HG12      VAL  38   5.370  -0.084  -2.628
  286   3HG1  VAL  31          HG11      VAL  38   6.619   1.135  -2.848
  287   1HG2  VAL  31          HG22      VAL  38   5.208  -0.606   0.331
  288   2HG2  VAL  31          HG21      VAL  38   5.552   1.118   0.477
  289   3HG2  VAL  31          HG23      VAL  38   4.631   0.515  -0.899
  290    H    THR  32           HN       THR  39   5.961  -3.024   0.535
  291    HA   THR  32           HA       THR  39   5.021  -4.234  -2.039
  292    HB   THR  32           HB       THR  39   5.738  -5.772   0.464
  293    HG1  THR  32           HG1      THR  39   7.722  -5.442  -0.098
  294   1HG2  THR  32          HG22      THR  39   4.237  -6.506  -1.691
  295   2HG2  THR  32          HG21      THR  39   5.845  -6.988  -2.234
  296   3HG2  THR  32          HG23      THR  39   5.188  -7.640  -0.732
  297    H    TRP  33           HN       TRP  40   2.935  -3.527  -1.928
  298    HA   TRP  33           HA       TRP  40   1.453  -3.277   0.560
  299   1HB   TRP  33           HB2      TRP  40   0.583  -3.253  -2.326
  300   2HB   TRP  33           HB1      TRP  40  -0.355  -2.651  -0.987
  301    HD1  TRP  33           HD1      TRP  40   2.778  -1.932  -2.996
  302    HE1  TRP  33           HE1      TRP  40   3.508   0.514  -2.606
  303    HE3  TRP  33           HE3      TRP  40  -0.529  -0.685   0.596
  304    HZ2  TRP  33           HZ2      TRP  40   2.731   2.732  -0.936
  305    HZ3  TRP  33           HZ3      TRP  40  -0.552   1.595   1.594
  306    HH2  TRP  33           HH2      TRP  40   1.079   3.303   0.826
  307    H    LEU  34           HN       LEU  41   0.225  -4.870   1.533
  308    HA   LEU  34           HA       LEU  41  -1.164  -6.932   0.093
  309   1HB   LEU  34           HB2      LEU  41   0.239  -8.836   0.655
  310   2HB   LEU  34           HB1      LEU  41   1.213  -7.650  -0.209
  311    HG   LEU  34           HG       LEU  41   1.209  -7.213   2.688
  312   1HD1  LEU  34          HD11      LEU  41   1.988  -9.874   1.529
  313   2HD1  LEU  34          HD13      LEU  41   2.901  -9.211   2.884
  314   3HD1  LEU  34          HD12      LEU  41   1.174  -9.523   3.053
  315   1HD2  LEU  34          HD21      LEU  41   2.802  -6.703   0.441
  316   2HD2  LEU  34          HD23      LEU  41   3.194  -6.331   2.119
  317   3HD2  LEU  34          HD22      LEU  41   3.732  -7.851   1.405
  318    H    ARG  35           HN       ARG  42  -2.463  -8.203   1.459
  319    HA   ARG  35           HA       ARG  42  -2.215  -8.137   4.341
  320   1HB   ARG  35           HB2      ARG  42  -2.901  -5.865   4.018
  321   2HB   ARG  35           HB1      ARG  42  -4.135  -6.344   2.857
  322   1HG   ARG  35           HG2      ARG  42  -5.080  -5.809   5.101
  323   2HG   ARG  35           HG1      ARG  42  -5.404  -7.470   4.604
  324   1HD   ARG  35           HD2      ARG  42  -3.327  -8.144   5.931
  325   2HD   ARG  35           HD1      ARG  42  -3.344  -6.504   6.609
  326    HE   ARG  35           HE       ARG  42  -5.976  -7.456   6.846
  327   1HH1  ARG  35          HH11      ARG  42  -3.613  -6.824   8.907
  328   2HH1  ARG  35          HH12      ARG  42  -3.803  -8.197   9.945
  329   1HH2  ARG  35          HH21      ARG  42  -5.894  -9.890   7.756
  330   2HH2  ARG  35          HH22      ARG  42  -5.095  -9.934   9.292
  331    H    LYS  36           HN       LYS  43  -4.364  -8.473   1.556
  332    HA   LYS  36           HA       LYS  43  -5.061 -11.210   2.106
  333   1HB   LYS  36           HB2      LYS  43  -6.397  -9.169   3.600
  334   2HB   LYS  36           HB1      LYS  43  -7.565  -9.870   2.481
  335   1HG   LYS  36           HG2      LYS  43  -6.563 -12.156   3.296
  336   2HG   LYS  36           HG1      LYS  43  -6.017 -11.209   4.681
  337   1HD   LYS  36           HD2      LYS  43  -8.133 -10.925   5.488
  338   2HD   LYS  36           HD1      LYS  43  -8.832 -10.763   3.876
  339   1HE   LYS  36           HE2      LYS  43  -8.308 -13.316   3.647
  340   2HE   LYS  36           HE1      LYS  43  -8.225 -13.280   5.419
  341   1HZ   LYS  36           HZ2      LYS  43 -10.453 -12.047   3.904
  342   2HZ   LYS  36           HZ1      LYS  43 -10.505 -13.660   4.435
  343   3HZ   LYS  36           HZ3      LYS  43 -10.386 -12.400   5.564
  344    H    GLY  37           HN       GLY  44  -4.333  -9.422  -0.140
  345   1HA   GLY  37           HA2      GLY  44  -6.618 -10.069  -1.911
  346   2HA   GLY  37           HA1      GLY  44  -5.952  -8.439  -1.947
  347    H    GLN  38           HN       GLN  45  -3.965 -11.326  -1.507
  348    HA   GLN  38           HA       GLN  45  -2.185 -12.150  -2.835
  349   1HB   GLN  38           HB2      GLN  45  -4.150 -12.855  -4.137
  350   2HB   GLN  38           HB1      GLN  45  -4.196 -11.286  -4.941
  351   1HG   GLN  38           HG2      GLN  45  -1.574 -12.614  -5.087
  352   2HG   GLN  38           HG1      GLN  45  -2.865 -13.503  -5.893
  353   1HE2  GLN  38          HE22      GLN  45  -1.552 -11.120  -8.410
  354   2HE2  GLN  38          HE21      GLN  45  -0.980 -12.495  -7.595
  355    H    VAL  39           HN       VAL  46  -0.774 -10.353  -2.193
  356    HA   VAL  39           HA       VAL  46   0.452  -8.358  -2.508
  357    HB   VAL  39           HB       VAL  46   1.677  -8.508  -4.691
  358   1HG1  VAL  39          HG13      VAL  46   2.221  -9.867  -2.640
  359   2HG1  VAL  39          HG12      VAL  46   1.284 -11.188  -3.337
  360   3HG1  VAL  39          HG11      VAL  46   2.734 -10.608  -4.156
  361   1HG2  VAL  39          HG22      VAL  46  -0.346  -9.382  -5.992
  362   2HG2  VAL  39          HG21      VAL  46   1.152 -10.265  -6.260
  363   3HG2  VAL  39          HG23      VAL  46  -0.084 -10.931  -5.197
  364    H    LEU  40           HN       LEU  47  -0.917  -6.652  -2.325
  365    HA   LEU  40           HA       LEU  47  -3.005  -5.662  -3.807
  366   1HB   LEU  40           HB2      LEU  47  -0.826  -4.577  -2.132
  367   2HB   LEU  40           HB1      LEU  47  -1.612  -3.387  -3.164
  368    HG   LEU  40           HG       LEU  47  -3.831  -4.210  -2.264
  369   1HD1  LEU  40          HD13      LEU  47  -2.544  -6.371  -1.389
  370   2HD1  LEU  40          HD12      LEU  47  -2.319  -5.367   0.041
  371   3HD1  LEU  40          HD11      LEU  47  -3.942  -5.739  -0.531
  372   1HD2  LEU  40          HD22      LEU  47  -2.355  -2.242  -1.377
  373   2HD2  LEU  40          HD21      LEU  47  -3.710  -2.799  -0.393
  374   3HD2  LEU  40          HD23      LEU  47  -2.067  -3.307  -0.001
  375    H    SER  41           HN       SER  48   0.388  -5.541  -4.594
  376    HA   SER  41           HA       SER  48   0.881  -3.709  -6.506
  377   1HB   SER  41           HB2      SER  48   2.160  -5.536  -7.684
  378   2HB   SER  41           HB1      SER  48   2.419  -5.463  -5.943
  379    HG   SER  41           HG       SER  48   1.980  -7.572  -6.409
  380    H    THR  42           HN       THR  49  -1.027  -2.998  -7.570
  381    HA   THR  42           HA       THR  49  -2.922  -3.167  -9.037
  382    HB   THR  42           HB       THR  49  -1.945  -2.800 -11.180
  383    HG1  THR  42           HG1      THR  49   0.134  -4.379 -10.132
  384   1HG2  THR  42          HG21      THR  49  -0.080  -1.990  -8.942
  385   2HG2  THR  42          HG23      THR  49   0.057  -1.376 -10.588
  386   3HG2  THR  42          HG22      THR  49  -1.391  -1.043  -9.642
  387    H    SER  43           HN       SER  50  -2.989  -5.664  -7.905
  388    HA   SER  43           HA       SER  50  -2.554  -7.930  -9.504
  389   1HB   SER  43           HB2      SER  50  -4.995  -7.529  -7.857
  390   2HB   SER  43           HB1      SER  50  -4.041  -8.984  -8.028
  391    HG   SER  43           HG       SER  50  -2.307  -7.614  -7.053
  392    H    ALA  44           HN       ALA  51  -5.493  -5.923  -9.358
  393    HA   ALA  44           HA       ALA  51  -6.063  -5.932 -12.140
  394   1HB   ALA  44           HB2      ALA  51  -6.583  -8.417 -10.741
  395   2HB   ALA  44           HB1      ALA  51  -8.089  -7.750 -11.372
  396   3HB   ALA  44           HB3      ALA  51  -6.741  -8.070 -12.463
  397    H    ARG  45           HN       ARG  52  -7.343  -6.046  -8.870
  398    HA   ARG  45           HA       ARG  52  -9.627  -4.291  -9.653
  399   1HB   ARG  45           HB2      ARG  52  -9.119  -5.567  -6.960
  400   2HB   ARG  45           HB1      ARG  52 -10.658  -5.083  -7.661
  401   1HG   ARG  45           HG2      ARG  52 -10.273  -6.843  -9.450
  402   2HG   ARG  45           HG1      ARG  52  -8.911  -7.412  -8.486
  403   1HD   ARG  45           HD2      ARG  52 -11.031  -7.185  -6.652
  404   2HD   ARG  45           HD1      ARG  52 -11.742  -7.929  -8.098
  405    HE   ARG  45           HE       ARG  52  -9.275  -9.203  -7.760
  406   1HH1  ARG  45          HH11      ARG  52  -9.929  -8.762  -4.828
  407   2HH1  ARG  45          HH12      ARG  52 -10.781 -10.219  -4.445
  408   1HH2  ARG  45          HH21      ARG  52 -11.343 -11.081  -7.752
  409   2HH2  ARG  45          HH22      ARG  52 -11.579 -11.529  -6.095
  410    H    HIS  46           HN       HIS  53  -6.583  -4.299  -7.990
  411    HA   HIS  46           HA       HIS  53  -7.159  -1.575  -6.899
  412   1HB   HIS  46           HB2      HIS  53  -4.835  -2.546  -5.668
  413   2HB   HIS  46           HB1      HIS  53  -6.435  -2.470  -4.964
  414    HD1  HIS  46           HD1      HIS  53  -7.160  -4.619  -3.994
  415    HD2  HIS  46           HD2      HIS  53  -4.638  -5.216  -7.241
  416    HE1  HIS  46           HE1      HIS  53  -6.848  -7.121  -4.200
  417    H    GLN  47           HN       GLN  54  -5.092  -0.178  -6.829
  418    HA   GLN  47           HA       GLN  54  -3.209  -0.819  -9.050
  419   1HB   GLN  47           HB2      GLN  54  -4.991   0.426 -10.091
  420   2HB   GLN  47           HB1      GLN  54  -5.026   1.591  -8.769
  421   1HG   GLN  47           HG2      GLN  54  -3.862   2.508 -10.755
  422   2HG   GLN  47           HG1      GLN  54  -2.773   2.372  -9.374
  423   1HE2  GLN  47          HE22      GLN  54  -0.527   0.532 -11.359
  424   2HE2  GLN  47          HE21      GLN  54  -0.766   1.797 -10.252
  425    H    VAL  48           HN       VAL  55  -1.361  -0.853  -7.722
  426    HA   VAL  48           HA       VAL  55  -0.965   1.459  -5.883
  427    HB   VAL  48           HB       VAL  55  -0.661  -1.306  -5.603
  428   1HG1  VAL  48          HG11      VAL  55   1.570  -0.968  -6.880
  429   2HG1  VAL  48          HG13      VAL  55   2.118  -0.123  -5.431
  430   3HG1  VAL  48          HG12      VAL  55   1.644  -1.818  -5.336
  431   1HG2  VAL  48          HG22      VAL  55  -0.844   0.819  -4.004
  432   2HG2  VAL  48          HG21      VAL  55  -0.304  -0.748  -3.410
  433   3HG2  VAL  48          HG23      VAL  55   0.876   0.500  -3.808
  434    H    THR  49           HN       THR  56   1.627   1.823  -5.733
  435    HA   THR  49           HA       THR  56   3.101   1.684  -8.226
  436    HB   THR  49           HB       THR  56   1.452   3.345  -8.892
  437    HG1  THR  49           HG1      THR  56   3.699   4.853  -8.107
  438   1HG2  THR  49          HG21      THR  56   1.825   4.206  -6.116
  439   2HG2  THR  49          HG23      THR  56   1.805   5.548  -7.261
  440   3HG2  THR  49          HG22      THR  56   0.441   4.432  -7.186
  441    H    THR  50           HN       THR  57   5.112   3.238  -7.990
  442    HA   THR  50           HA       THR  57   5.744   3.998  -5.213
  443    HB   THR  50           HB       THR  57   7.390   1.862  -6.586
  444    HG1  THR  50           HG1      THR  57   6.220   0.499  -5.004
  445   1HG2  THR  50          HG21      THR  57   7.131   2.891  -3.754
  446   2HG2  THR  50          HG23      THR  57   8.027   1.434  -4.179
  447   3HG2  THR  50          HG22      THR  57   8.541   3.000  -4.807
  448    H    THR  51           HN       THR  58   7.795   5.212  -5.119
  449    HA   THR  51           HA       THR  58   8.766   6.065  -7.824
  450    HB   THR  51           HB       THR  58   8.428   7.555  -5.209
  451    HG1  THR  51           HG1      THR  58   6.537   7.478  -6.288
  452   1HG2  THR  51          HG23      THR  58  10.518   8.186  -6.477
  453   2HG2  THR  51          HG22      THR  58   9.483   8.638  -7.832
  454   3HG2  THR  51          HG21      THR  58   9.353   9.498  -6.297
  455    H    LYS  52           HN       LYS  59  10.136   6.839  -4.688
  456    HA   LYS  52           HA       LYS  59  12.464   5.052  -5.241
  457   1HB   LYS  52           HB2      LYS  59  12.425   8.034  -4.693
  458   2HB   LYS  52           HB1      LYS  59  13.887   7.060  -4.543
  459   1HG   LYS  52           HG2      LYS  59  12.467   6.582  -7.060
  460   2HG   LYS  52           HG1      LYS  59  12.984   8.258  -6.876
  461   1HD   LYS  52           HD2      LYS  59  14.781   7.017  -7.936
  462   2HD   LYS  52           HD1      LYS  59  15.279   7.425  -6.294
  463   1HE   LYS  52           HE2      LYS  59  15.850   5.109  -6.589
  464   2HE   LYS  52           HE1      LYS  59  14.362   5.105  -5.621
  465   1HZ   LYS  52           HZ3      LYS  59  14.295   5.080  -8.579
  466   2HZ   LYS  52           HZ2      LYS  59  14.393   3.638  -7.686
  467   3HZ   LYS  52           HZ1      LYS  59  13.057   4.669  -7.495
  468    H    TYR  53           HN       TYR  60  11.632   7.569  -2.843
  469    HA   TYR  53           HA       TYR  60  11.998   5.521  -0.683
  470   1HB   TYR  53           HB2      TYR  60  12.268   8.521  -0.540
  471   2HB   TYR  53           HB1      TYR  60  12.785   7.349   0.661
  472    HD1  TYR  53           HD2      TYR  60  13.451   8.684  -2.720
  473    HD2  TYR  53           HD1      TYR  60  14.853   6.123   0.429
  474    HE1  TYR  53           HE2      TYR  60  15.647   8.500  -3.853
  475    HE2  TYR  53           HE1      TYR  60  17.050   5.936  -0.703
  476    HH   TYR  53           HH       TYR  60  18.170   6.339  -2.627
  477    H    LYS  54           HN       LYS  61   9.556   6.235  -2.224
  478    HA   LYS  54           HA       LYS  61   7.730   6.570   0.038
  479   1HB   LYS  54           HB2      LYS  61   6.729   8.662  -1.130
  480   2HB   LYS  54           HB1      LYS  61   8.225   8.878  -0.227
  481   1HG   LYS  54           HG2      LYS  61   9.462   9.285  -2.107
  482   2HG   LYS  54           HG1      LYS  61   8.562   8.117  -3.074
  483   1HD   LYS  54           HD2      LYS  61   7.570  10.868  -2.262
  484   2HD   LYS  54           HD1      LYS  61   8.148  10.419  -3.867
  485   1HE   LYS  54           HE2      LYS  61   6.227   8.473  -3.290
  486   2HE   LYS  54           HE1      LYS  61   5.518   9.980  -2.678
  487   1HZ   LYS  54           HZ1      LYS  61   6.433  10.965  -4.862
  488   2HZ   LYS  54           HZ3      LYS  61   6.469   9.358  -5.401
  489   3HZ   LYS  54           HZ2      LYS  61   4.999  10.056  -4.919
  490    H    SER  55           HN       SER  62   6.209   5.060  -0.503
  491    HA   SER  55           HA       SER  62   5.632   4.556  -3.373
  492   1HB   SER  55           HB2      SER  62   6.210   2.794  -1.507
  493   2HB   SER  55           HB1      SER  62   4.545   3.028  -1.024
  494    HG   SER  55           HG       SER  62   3.877   2.335  -2.990
  495    H    THR  56           HN       THR  63   3.190   3.945  -3.701
  496    HA   THR  56           HA       THR  63   1.342   5.571  -2.085
  497    HB   THR  56           HB       THR  63   0.633   6.620  -4.391
  498    HG1  THR  56           HG1      THR  63   2.699   6.878  -5.599
  499   1HG2  THR  56          HG22      THR  63   2.121   7.490  -2.268
  500   2HG2  THR  56          HG21      THR  63   3.245   7.738  -3.604
  501   3HG2  THR  56          HG23      THR  63   1.656   8.503  -3.635
  502    H    PHE  57           HN       PHE  64  -0.801   4.862  -2.295
  503    HA   PHE  57           HA       PHE  64  -1.298   2.654  -4.247
  504   1HB   PHE  57           HB2      PHE  64  -0.699   1.646  -2.133
  505   2HB   PHE  57           HB1      PHE  64  -1.744   2.752  -1.248
  506    HD1  PHE  57           HD2      PHE  64  -2.751   1.189  -4.451
  507    HD2  PHE  57           HD1      PHE  64  -3.060   1.024  -0.168
  508    HE1  PHE  57           HE2      PHE  64  -4.607  -0.439  -4.650
  509    HE2  PHE  57           HE1      PHE  64  -4.916  -0.605  -0.370
  510    HZ   PHE  57           HZ       PHE  64  -5.692  -1.336  -2.607
  511    H    GLU  58           HN       GLU  65  -3.200   3.013  -5.336
  512    HA   GLU  58           HA       GLU  65  -5.283   4.691  -3.982
  513   1HB   GLU  58           HB2      GLU  65  -5.632   5.822  -6.113
  514   2HB   GLU  58           HB1      GLU  65  -3.915   5.896  -5.724
  515   1HG   GLU  58           HG2      GLU  65  -3.555   5.029  -7.781
  516   2HG   GLU  58           HG1      GLU  65  -4.154   3.506  -7.123
  517    H    ILE  59           HN       ILE  66  -7.415   3.894  -4.277
  518    HA   ILE  59           HA       ILE  66  -7.620   1.377  -5.900
  519    HB   ILE  59           HB       ILE  66  -9.247   2.136  -3.475
  520   1HG1  ILE  59          HG12      ILE  66  -6.710   0.480  -3.664
  521   2HG1  ILE  59          HG11      ILE  66  -6.890   2.009  -2.806
  522   1HG2  ILE  59          HG23      ILE  66 -10.160   0.416  -5.034
  523   2HG2  ILE  59          HG22      ILE  66  -8.697  -0.538  -4.787
  524   3HG2  ILE  59          HG21      ILE  66  -9.793  -0.239  -3.438
  525   1HD1  ILE  59          HD13      ILE  66  -8.384  -0.551  -2.157
  526   2HD1  ILE  59          HD12      ILE  66  -7.012   0.088  -1.251
  527   3HD1  ILE  59          HD11      ILE  66  -8.534   0.978  -1.290
  528    H    SER  60           HN       SER  67  -9.146   1.330  -7.410
  529    HA   SER  60           HA       SER  67 -11.590   2.943  -7.310
  530   1HB   SER  60           HB2      SER  67  -9.176   3.640  -8.920
  531   2HB   SER  60           HB1      SER  67 -10.757   3.940  -9.636
  532    HG   SER  60           HG       SER  67  -9.579   5.545  -8.077
  533    H    SER  61           HN       SER  68 -10.319   0.107  -7.955
  534    HA   SER  61           HA       SER  68 -12.031  -0.417 -10.350
  535   1HB   SER  61           HB2      SER  68  -9.871  -0.527 -11.203
  536   2HB   SER  61           HB1      SER  68  -9.209  -1.080  -9.673
  537    HG   SER  61           HG       SER  68 -10.146  -2.508 -11.774
  538    H    VAL  62           HN       VAL  69 -11.504  -1.101  -7.108
  539    HA   VAL  62           HA       VAL  69 -11.601  -3.780  -6.591
  540    HB   VAL  62           HB       VAL  69 -11.776  -1.940  -4.955
  541   1HG1  VAL  62          HG12      VAL  69 -14.572  -1.742  -6.093
  542   2HG1  VAL  62          HG11      VAL  69 -14.134  -1.070  -4.523
  543   3HG1  VAL  62          HG13      VAL  69 -13.354  -0.470  -5.987
  544   1HG2  VAL  62          HG23      VAL  69 -12.905  -4.460  -4.787
  545   2HG2  VAL  62          HG22      VAL  69 -12.667  -3.362  -3.427
  546   3HG2  VAL  62          HG21      VAL  69 -14.221  -3.411  -4.261
  547    H    GLN  63           HN       GLN  70 -13.100  -5.467  -6.697
  548    HA   GLN  63           HA       GLN  70 -15.517  -4.963  -8.391
  549   1HB   GLN  63           HB2      GLN  70 -13.498  -7.131  -8.054
  550   2HB   GLN  63           HB1      GLN  70 -15.137  -7.627  -8.471
  551   1HG   GLN  63           HG2      GLN  70 -13.987  -7.297 -10.547
  552   2HG   GLN  63           HG1      GLN  70 -15.052  -5.907 -10.344
  553   1HE2  GLN  63          HE22      GLN  70 -11.993  -4.196 -11.199
  554   2HE2  GLN  63          HE21      GLN  70 -13.372  -4.894 -11.900
  555    H    ALA  64           HN       ALA  71 -14.683  -7.604  -6.137
  556    HA   ALA  64           HA       ALA  71 -16.730  -6.837  -4.195
  557   1HB   ALA  64           HB1      ALA  71 -17.305  -8.538  -6.514
  558   2HB   ALA  64           HB3      ALA  71 -17.743  -9.295  -4.983
  559   3HB   ALA  64           HB2      ALA  71 -18.423  -7.727  -5.418
  560    H    SER  65           HN       SER  72 -13.848  -7.803  -4.394
  561    HA   SER  65           HA       SER  72 -14.057  -9.821  -2.227
  562   1HB   SER  65           HB2      SER  72 -14.026 -11.149  -4.254
  563   2HB   SER  65           HB1      SER  72 -12.676 -10.219  -4.897
  564    HG   SER  65           HG       SER  72 -12.740 -12.188  -2.922
  565    H    ASP  66           HN       ASP  73 -12.924  -6.953  -2.929
  566    HA   ASP  66           HA       ASP  73 -10.065  -7.307  -2.330
  567   1HB   ASP  66           HB2      ASP  73 -11.918  -5.262  -3.279
  568   2HB   ASP  66           HB1      ASP  73 -10.656  -4.631  -2.239
  569    H    GLU  67           HN       GLU  74 -13.000  -6.896  -0.580
  570    HA   GLU  67           HA       GLU  74 -13.440  -6.446   1.695
  571   1HB   GLU  67           HB2      GLU  74 -10.865  -7.857   1.413
  572   2HB   GLU  67           HB1      GLU  74 -11.093  -7.047   2.963
  573   1HG   GLU  67           HG2      GLU  74 -12.476  -8.682   3.625
  574   2HG   GLU  67           HG1      GLU  74 -13.546  -8.333   2.271
  575    H    GLY  68           HN       GLY  75 -11.945  -5.454   3.721
  576   1HA   GLY  68           HA2      GLY  75 -11.235  -2.767   2.700
  577   2HA   GLY  68           HA1      GLY  75 -11.780  -3.091   4.334
  578    H    ASN  69           HN       ASN  76 -10.297  -4.187   5.754
  579    HA   ASN  69           HA       ASN  76  -7.894  -3.191   6.304
  580   1HB   ASN  69           HB2      ASN  76  -8.923  -5.955   6.387
  581   2HB   ASN  69           HB1      ASN  76  -7.288  -5.657   6.947
  582   1HD2  ASN  69          HD22      ASN  76  -8.857  -4.956  10.070
  583   2HD2  ASN  69          HD21      ASN  76  -7.935  -6.087   9.202
  584    H    TYR  70           HN       TYR  77  -6.284  -2.634   5.016
  585    HA   TYR  70           HA       TYR  77  -4.935  -4.664   3.294
  586   1HB   TYR  70           HB2      TYR  77  -6.072  -1.975   2.667
  587   2HB   TYR  70           HB1      TYR  77  -4.533  -2.385   1.908
  588    HD1  TYR  70           HD1      TYR  77  -4.696  -5.223   1.400
  589    HD2  TYR  70           HD2      TYR  77  -7.759  -2.235   1.083
  590    HE1  TYR  70           HE1      TYR  77  -5.893  -6.626  -0.262
  591    HE2  TYR  70           HE2      TYR  77  -8.958  -3.635  -0.582
  592    HH   TYR  70           HH       TYR  77  -8.693  -5.420  -1.995
  593    H    SER  71           HN       SER  78  -2.534  -4.223   3.163
  594    HA   SER  71           HA       SER  78  -1.614  -2.015   4.940
  595   1HB   SER  71           HB2      SER  78  -0.119  -4.431   5.437
  596   2HB   SER  71           HB1      SER  78  -0.936  -3.384   6.580
  597    HG   SER  71           HG       SER  78  -1.651  -5.779   5.887
  598    H    VAL  72           HN       VAL  79   1.053  -2.508   5.058
  599    HA   VAL  72           HA       VAL  79   2.088  -3.079   2.329
  600    HB   VAL  72           HB       VAL  79   1.349  -0.763   2.196
  601   1HG1  VAL  72          HG11      VAL  79   1.498  -0.536   4.772
  602   2HG1  VAL  72          HG13      VAL  79   3.176  -0.080   4.483
  603   3HG1  VAL  72          HG12      VAL  79   1.869   0.880   3.791
  604   1HG2  VAL  72          HG23      VAL  79   4.035  -1.581   1.820
  605   2HG2  VAL  72          HG22      VAL  79   3.234  -0.197   1.076
  606   3HG2  VAL  72          HG21      VAL  79   4.116   0.004   2.589
  607    H    VAL  73           HN       VAL  80   3.731  -4.476   2.917
  608    HA   VAL  73           HA       VAL  80   5.316  -3.988   5.356
  609    HB   VAL  73           HB       VAL  80   6.312  -6.165   4.765
  610   1HG1  VAL  73          HG13      VAL  80   3.345  -5.787   4.760
  611   2HG1  VAL  73          HG12      VAL  80   3.987  -7.405   4.479
  612   3HG1  VAL  73          HG11      VAL  80   4.371  -6.551   5.973
  613   1HG2  VAL  73          HG22      VAL  80   4.993  -5.586   2.169
  614   2HG2  VAL  73          HG21      VAL  80   6.533  -6.370   2.494
  615   3HG2  VAL  73          HG23      VAL  80   5.027  -7.261   2.705
  616    H    VAL  74           HN       VAL  81   6.289  -1.955   4.595
  617    HA   VAL  74           HA       VAL  81   8.024  -1.988   2.237
  618    HB   VAL  74           HB       VAL  81   7.282  -0.080   4.442
  619   1HG1  VAL  74          HG13      VAL  81   9.752  -0.037   2.900
  620   2HG1  VAL  74          HG12      VAL  81   8.760   1.372   2.540
  621   3HG1  VAL  74          HG11      VAL  81   9.240   1.036   4.203
  622   1HG2  VAL  74          HG23      VAL  81   6.088  -0.696   2.095
  623   2HG2  VAL  74          HG22      VAL  81   5.961   0.886   2.865
  624   3HG2  VAL  74          HG21      VAL  81   7.136   0.624   1.576
  625    H    GLU  75           HN       GLU  82  10.088  -2.762   2.274
  626    HA   GLU  75           HA       GLU  82  11.687  -2.539   4.780
  627   1HB   GLU  75           HB2      GLU  82  12.347  -4.942   4.460
  628   2HB   GLU  75           HB1      GLU  82  10.632  -4.744   4.819
  629   1HG   GLU  75           HG2      GLU  82  11.311  -4.631   1.951
  630   2HG   GLU  75           HG1      GLU  82  11.600  -6.194   2.718
  631    H    ASN  76           HN       ASN  83  13.948  -3.944   3.805
  632    HA   ASN  76           HA       ASN  83  14.586  -3.147   1.095
  633   1HB   ASN  76           HB2      ASN  83  15.059  -0.984   1.492
  634   2HB   ASN  76           HB1      ASN  83  14.664  -1.207   3.169
  635   1HD2  ASN  76          HD22      ASN  83  18.493  -0.618   2.123
  636   2HD2  ASN  76          HD21      ASN  83  17.233  -0.553   0.989
  637    H    SER  77           HN       SER  84  17.208  -2.913   1.130
  638    HA   SER  77           HA       SER  84  18.417  -5.342   1.106
  639   1HB   SER  77           HB2      SER  84  20.528  -4.112   1.606
  640   2HB   SER  77           HB1      SER  84  19.482  -3.238   0.491
  641    HG   SER  77           HG       SER  84  20.453  -2.183   2.528
  642    H    GLU  78           HN       GLU  85  17.740  -3.586   4.071
  643    HA   GLU  78           HA       GLU  85  18.357  -6.043   5.615
  644   1HB   GLU  78           HB2      GLU  85  19.814  -4.682   7.151
  645   2HB   GLU  78           HB1      GLU  85  20.469  -4.882   5.528
  646   1HG   GLU  78           HG2      GLU  85  18.934  -2.588   5.292
  647   2HG   GLU  78           HG1      GLU  85  19.626  -2.439   6.908
  648    H    GLY  79           HN       GLY  86  16.514  -3.141   5.278
  649   1HA   GLY  79           HA2      GLY  86  15.627  -3.146   8.081
  650   2HA   GLY  79           HA1      GLY  86  15.079  -2.036   6.825
  651    H    LYS  80           HN       LYS  87  13.198  -3.226   8.466
  652    HA   LYS  80           HA       LYS  87  11.611  -4.745   6.496
  653   1HB   LYS  80           HB2      LYS  87  13.286  -6.146   8.119
  654   2HB   LYS  80           HB1      LYS  87  11.848  -6.078   9.139
  655   1HG   LYS  80           HG2      LYS  87  11.753  -6.924   6.236
  656   2HG   LYS  80           HG1      LYS  87  11.972  -8.072   7.558
  657   1HD   LYS  80           HD2      LYS  87   9.782  -6.260   8.130
  658   2HD   LYS  80           HD1      LYS  87   9.530  -7.074   6.586
  659   1HE   LYS  80           HE2      LYS  87   9.972  -9.268   7.703
  660   2HE   LYS  80           HE1      LYS  87  10.092  -8.415   9.256
  661   1HZ   LYS  80           HZ2      LYS  87   7.781  -7.998   7.464
  662   2HZ   LYS  80           HZ1      LYS  87   7.804  -9.301   8.555
  663   3HZ   LYS  80           HZ3      LYS  87   7.896  -7.710   9.135
  664    H    GLN  81           HN       GLN  88  10.492  -2.571   6.972
  665    HA   GLN  81           HA       GLN  88   8.887  -2.696   9.502
  666   1HB   GLN  81           HB2      GLN  88  10.470  -0.751   8.973
  667   2HB   GLN  81           HB1      GLN  88   9.359  -0.329   7.670
  668   1HG   GLN  81           HG2      GLN  88   7.610   0.181   9.155
  669   2HG   GLN  81           HG1      GLN  88   8.337  -0.737  10.474
  670   1HE2  GLN  81          HE22      GLN  88   8.952   3.060  10.711
  671   2HE2  GLN  81          HE21      GLN  88   7.549   2.219  10.259
  672    H    GLU  82           HN       GLU  89   6.648  -1.501   9.089
  673    HA   GLU  82           HA       GLU  89   5.529  -1.875   6.386
  674   1HB   GLU  82           HB2      GLU  89   3.963  -3.621   7.107
  675   2HB   GLU  82           HB1      GLU  89   5.617  -4.153   7.407
  676   1HG   GLU  82           HG2      GLU  89   4.962  -4.550   9.533
  677   2HG   GLU  82           HG1      GLU  89   4.937  -2.799   9.740
  678    H    ALA  83           HN       ALA  90   2.990  -1.626   6.668
  679    HA   ALA  83           HA       ALA  90   2.283   0.290   8.822
  680   1HB   ALA  83           HB2      ALA  90   3.071   0.951   6.137
  681   2HB   ALA  83           HB1      ALA  90   1.354   1.314   6.315
  682   3HB   ALA  83           HB3      ALA  90   2.528   2.047   7.407
  683    H    GLU  84           HN       GLU  91  -0.189   0.792   8.549
  684    HA   GLU  84           HA       GLU  91  -1.592  -1.397   7.100
  685   1HB   GLU  84           HB2      GLU  91  -1.225  -1.062  10.014
  686   2HB   GLU  84           HB1      GLU  91  -2.890  -1.375   9.524
  687   1HG   GLU  84           HG2      GLU  91  -0.603  -3.035   8.465
  688   2HG   GLU  84           HG1      GLU  91  -1.394  -3.426   9.992
  689    H    PHE  85           HN       PHE  92  -3.871  -0.969   6.854
  690    HA   PHE  85           HA       PHE  92  -5.248   1.368   7.797
  691   1HB   PHE  85           HB2      PHE  92  -5.182   2.580   5.572
  692   2HB   PHE  85           HB1      PHE  92  -3.647   2.567   6.432
  693    HD1  PHE  85           HD2      PHE  92  -5.523   1.206   3.568
  694    HD2  PHE  85           HD1      PHE  92  -1.769   1.205   5.652
  695    HE1  PHE  85           HE2      PHE  92  -4.450   0.071   1.641
  696    HE2  PHE  85           HE1      PHE  92  -0.707   0.070   3.724
  697    HZ   PHE  85           HZ       PHE  92  -2.048  -0.497   1.723
  698    H    THR  86           HN       THR  93  -7.410   0.874   7.462
  699    HA   THR  86           HA       THR  93  -7.996  -1.421   5.681
  700    HB   THR  86           HB       THR  93  -9.963  -1.687   6.953
  701    HG1  THR  86           HG1      THR  93 -10.926   0.241   6.912
  702   1HG2  THR  86          HG21      THR  93  -7.807  -1.942   8.270
  703   2HG2  THR  86          HG23      THR  93  -8.116  -0.338   8.935
  704   3HG2  THR  86          HG22      THR  93  -9.252  -1.652   9.239
  705    H    LEU  87           HN       LEU  94  -8.749  -1.158   3.706
  706    HA   LEU  87           HA       LEU  94 -10.137   1.387   2.928
  707   1HB   LEU  87           HB2      LEU  94  -8.085  -0.427   1.726
  708   2HB   LEU  87           HB1      LEU  94  -9.187   0.400   0.631
  709    HG   LEU  87           HG       LEU  94  -8.300   2.467   1.085
  710   1HD1  LEU  87          HD13      LEU  94  -7.410   1.461   3.805
  711   2HD1  LEU  87          HD12      LEU  94  -7.174   3.098   3.203
  712   3HD1  LEU  87          HD11      LEU  94  -8.800   2.498   3.500
  713   1HD2  LEU  87          HD23      LEU  94  -6.279   0.322   1.477
  714   2HD2  LEU  87          HD22      LEU  94  -6.387   1.524   0.195
  715   3HD2  LEU  87          HD21      LEU  94  -5.755   1.978   1.780
  716    H    THR  88           HN       THR  95 -12.089   0.319   3.646
  717    HA   THR  88           HA       THR  95 -12.995  -2.175   2.440
  718    HB   THR  88           HB       THR  95 -14.974  -0.273   3.570
  719    HG1  THR  88           HG1      THR  95 -13.480   0.270   5.007
  720   1HG2  THR  88          HG22      THR  95 -14.772  -2.997   3.101
  721   2HG2  THR  88          HG21      THR  95 -14.492  -2.869   4.838
  722   3HG2  THR  88          HG23      THR  95 -15.975  -2.223   4.133
  723    H    ILE  89           HN       ILE  96 -14.992  -2.348   1.175
  724    HA   ILE  89           HA       ILE  96 -15.550  -0.071  -0.648
  725    HB   ILE  89           HB       ILE  96 -15.277  -1.568  -2.581
  726   1HG1  ILE  89          HG12      ILE  96 -15.811  -3.673  -1.244
  727   2HG1  ILE  89          HG11      ILE  96 -14.477  -3.818  -2.378
  728   1HG2  ILE  89          HG22      ILE  96 -13.368  -0.209  -1.653
  729   2HG2  ILE  89          HG21      ILE  96 -12.809  -1.669  -0.838
  730   3HG2  ILE  89          HG23      ILE  96 -12.879  -1.615  -2.599
  731   1HD1  ILE  89          HD13      ILE  96 -13.272  -2.955  -0.007
  732   2HD1  ILE  89          HD12      ILE  96 -14.488  -4.115   0.513
  733   3HD1  ILE  89          HD11      ILE  96 -13.257  -4.593  -0.654
  734    H    GLN  90           HN       GLN  97 -17.217  -0.883   1.358
  735    HA   GLN  90           HA       GLN  97 -19.087  -2.843   1.258
  736   1HB   GLN  90           HB2      GLN  97 -18.852  -0.527   2.541
  737   2HB   GLN  90           HB1      GLN  97 -20.074  -0.019   1.377
  738   1HG   GLN  90           HG2      GLN  97 -20.276  -2.323   3.334
  739   2HG   GLN  90           HG1      GLN  97 -21.206  -0.827   3.360
  740   1HE2  GLN  90          HE22      GLN  97 -22.231  -3.800   0.735
  741   2HE2  GLN  90          HE21      GLN  97 -20.742  -3.865   1.546
  742    H    LYS  91           HN       LYS  98 -20.092  -3.714  -0.479
  743    HA   LYS  91           HA       LYS  98 -21.252  -3.877  -2.534
  744   1HB   LYS  91           HB2      LYS  98 -22.328  -1.651  -0.930
  745   2HB   LYS  91           HB1      LYS  98 -22.896  -1.772  -2.596
  746   1HG   LYS  91           HG2      LYS  98 -22.855  -4.385  -1.362
  747   2HG   LYS  91           HG1      LYS  98 -23.805  -3.264  -0.385
  748   1HD   LYS  91           HD2      LYS  98 -24.672  -2.597  -2.875
  749   2HD   LYS  91           HD1      LYS  98 -24.335  -4.314  -3.102
  750   1HE   LYS  91           HE2      LYS  98 -26.410  -4.635  -2.201
  751   2HE   LYS  91           HE1      LYS  98 -25.631  -4.270  -0.649
  752   1HZ   LYS  91           HZ3      LYS  98 -25.996  -1.886  -1.140
  753   2HZ   LYS  91           HZ2      LYS  98 -26.904  -2.330  -2.505
  754   3HZ   LYS  91           HZ1      LYS  98 -27.441  -2.751  -0.950
   
  No H/Q in entry =         754