*HEADER   ACTIN BINDING                           15-JAN-97   1VII    
*TITLE    THERMOSTABLE SUBDOMAIN FROM CHICKEN VILLIN HEADPIECE,       
*TITLE   2 NMR, MINIMIZED AVERAGE STRUCTURE                           
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: VILLIN;                                          
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: THERMOSTABLE SUBDOMAIN;                          
*COMPND  5 SYNONYM: HP-36, R42-76;                                    
*COMPND  6 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: GALLUS GALLUS;                        
*SOURCE  3 ORGANISM_COMMON: CHICKEN;                                  
*SOURCE  4 ORGAN: INTESTINE;                                          
*SOURCE  5 TISSUE: EPITHELIUM;                                        
*SOURCE  6 CELL: EPITHELIAL;                                          
*SOURCE  7 CELLULAR_LOCATION: MICROVILLI;                             
*SOURCE  8 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                       
*SOURCE  9 EXPRESSION_SYSTEM_STRAIN: BL21;                            
*SOURCE 10 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM;            
*SOURCE 11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                    
*SOURCE 12 EXPRESSION_SYSTEM_PLASMID: PVHP42-76B                      
*KEYWDS   ACTIN BINDING, 3 HELIX MOTIF, THERMOSTABLE SUBDOMAIN        
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   C.J.MCKNIGHT                                                
*REVDAT  1   12-AUG-97 1VII    0                                      

!Constraints used in Xplor calculation of the villin headpiece subdomain HP-36.
!
!NOE constraints
!
!long range noes = 55
!medium range noes = 95
!sequential  noes = 113
!intra residue noes = 254
class = unamb 
assign (resid 64 and name HN  ) (resid 62 and name HB2 ) 3.8 2.0 0.7!4.98e+00 1.77e+03
assign (resid 64 and name HE3 ) (resid 64 and name HA  ) 3.8 2.0 0.7!4.83e+00 2.11e+03
assign (resid 70 and name HN  ) (resid 68 and name HA  ) 3.8 2.0 0.7!4.59e+00 2.86e+03
assign (resid 64 and name HN  ) (resid 66 and name HG1 ) 3.8 2.0 0.7!4.58e+00 2.92e+03
assign (resid 72 and name HN  ) (resid 68 and name HA  ) 3.8 2.0 0.7!4.51e+00 3.20e+03
assign (resid 58 and name HN  ) (resid 54 and name HA  ) 3.8 2.0 0.7!4.36e+00 3.94e+03
assign (resid 64 and name HN  ) (resid 64 and name HE3 ) 3.8 2.0 0.7!4.34e+00 4.01e+03
assign (resid 64 and name HE1 ) (resid 62 and name HG2 ) 3.8 2.0 0.7!4.29e+00 4.34e+03
assign (resid 67 and name HN  ) (resid 66 and name HG2 ) 3.8 2.0 0.7!4.09e+00 5.75e+03
assign (resid 64 and name HE1 ) (resid 62 and name HG1 ) 3.8 2.0 0.7!4.01e+00 6.48e+03
assign (resid 54 and name HN  ) (resid 53 and name HA  ) 3.8 2.0 0.7!4.01e+00 6.48e+03
assign (resid 71 and name HN  ) (resid 67 and name HA  ) 3.0 1.2 1.0!3.88e+00 7.84e+03
assign (resid 60 and name HN  ) (resid 59 and name HA  ) 3.0 1.2 1.0!3.88e+00 7.93e+03
assign (resid 65 and name HN  ) (resid 64 and name HA  ) 3.0 1.2 1.0!3.87e+00 7.96e+03
assign (resid 76 and name HA  ) (resid 76 and name HB2 ) 3.0 1.2 1.0!3.84e+00 8.33e+03
assign (resid 64 and name HE1 ) (resid 64 and name HN  ) 3.0 1.2 1.0!3.82e+00 8.72e+03
assign (resid 69 and name HN  ) (resid 68 and name HA  ) 3.0 1.2 1.0!3.81e+00 8.78e+03
assign (resid 50 and name HN  ) (resid 47 and name HA  ) 3.0 1.2 1.0!3.81e+00 8.82e+03
assign (resid 73 and name HN  ) (resid 69 and name HA  ) 3.0 1.2 1.0!3.80e+00 8.94e+03
assign (resid 48 and name HN  ) (resid 44 and name HA  ) 3.0 1.2 1.0!3.76e+00 9.46e+03
assign (resid 51 and name HN  ) (resid 50 and name HA  ) 3.0 1.2 1.0!3.75e+00 9.73e+03
assign (resid 72 and name HN  ) (resid 72 and name HG1 ) 3.0 1.2 1.0!3.74e+00 9.76e+03
assign (resid 66 and name HE21) (resid 63 and name HA  ) 3.0 1.2 1.0!3.74e+00 9.76e+03
assign (resid 64 and name HN  ) (resid 63 and name HA  ) 3.0 1.2 1.0!3.74e+00 9.85e+03
assign (resid 55 and name HN  ) (resid 55 and name HG1 ) 3.0 1.2 1.0!3.74e+00 9.89e+03
assign (resid 67 and name HN  ) (resid 63 and name HA  ) 3.0 1.2 1.0!3.73e+00 9.99e+03
assign (resid 66 and name HN  ) (resid 65 and name HA  ) 3.0 1.2 1.0!3.72e+00 1.01e+04
assign (resid 52 and name HN  ) (resid 51 and name HB1 ) 3.0 1.2 1.0!3.72e+00 1.01e+04
assign (resid 43 and name HN  ) (resid 46 and name HB2 ) 3.0 1.2 1.0!3.69e+00 1.06e+04
assign (resid 64 and name HE3 ) (resid 68 and name HB2 ) 3.0 1.2 1.0!3.69e+00 1.06e+04
assign (resid 49 and name HN  ) (resid 46 and name HA  ) 3.0 1.2 1.0!3.69e+00 1.07e+04
assign (resid 68 and name HD22) (resid 64 and name HE3 ) 3.0 1.2 1.0!3.67e+00 1.09e+04
assign (resid 64 and name HE1 ) (resid 62 and name HB2 ) 3.0 1.2 1.0!3.67e+00 1.10e+04
assign (resid 61 and name HN  ) (resid 59 and name HA  ) 3.0 1.2 1.0!3.66e+00 1.12e+04
assign (resid 69 and name HN  ) (resid 65 and name HA  ) 3.0 1.2 1.0!3.65e+00 1.14e+04
assign (resid 73 and name HN  ) (resid 70 and name HA  ) 3.0 1.2 1.0!3.65e+00 1.14e+04
assign (resid 47 and name HN  ) (resid 46 and name HA  ) 3.0 1.2 1.0!3.63e+00 1.18e+04
assign (resid 63 and name HA  ) (resid 66 and name HG2 ) 3.0 1.2 1.0!3.61e+00 1.21e+04
assign (resid 68 and name HD22) (resid 68 and name HB1 ) 3.0 1.2 1.0!3.60e+00 1.24e+04
assign (resid 75 and name HN  ) (resid 75 and name HA  ) 3.0 1.2 1.0!3.58e+00 1.27e+04
assign (resid 43 and name HN  ) (resid 43 and name HB1 ) 3.0 1.2 1.0!3.55e+00 1.35e+04
assign (resid 65 and name HN  ) (resid 63 and name HA  ) 3.0 1.2 1.0!3.55e+00 1.35e+04
assign (resid 68 and name HN  ) (resid 64 and name HA  ) 3.0 1.2 1.0!3.54e+00 1.36e+04
assign (resid 43 and name HN  ) (resid 43 and name HA  ) 3.0 1.2 1.0!3.53e+00 1.39e+04
assign (resid 70 and name HN  ) (resid 69 and name HA  ) 3.0 1.2 1.0!3.52e+00 1.42e+04
assign (resid 66 and name HE22) (resid 66 and name HB1 ) 3.0 1.2 1.0!3.51e+00 1.44e+04
assign (resid 67 and name HN  ) (resid 64 and name HA  ) 3.0 1.2 1.0!3.50e+00 1.45e+04
assign (resid 66 and name HE22) (resid 63 and name HA  ) 3.0 1.2 1.0!3.50e+00 1.46e+04
assign (resid 44 and name HN  ) (resid 43 and name HB2 ) 3.0 1.2 1.0!3.50e+00 1.46e+04
assign (resid 64 and name HN  ) (resid 62 and name HB1 ) 3.0 1.2 1.0!3.50e+00 1.46e+04
assign (resid 63 and name HN  ) (resid 62 and name HB1 ) 3.0 1.2 1.0!3.48e+00 1.51e+04
assign (resid 55 and name HB2 ) (resid 55 and name HG1 ) 3.0 1.2 1.0!3.48e+00 1.52e+04
assign (resid 65 and name HN  ) (resid 62 and name HG2 ) 3.0 1.2 1.0!3.48e+00 1.52e+04
assign (resid 62 and name HD2 ) (resid 62 and name HB2 ) 3.0 1.2 1.0!3.48e+00 1.52e+04
assign (resid 52 and name HN  ) (resid 51 and name HA  ) 3.0 1.2 1.0!3.48e+00 1.52e+04
assign (resid 71 and name HN  ) (resid 68 and name HA  ) 3.0 1.2 1.0!3.47e+00 1.53e+04
assign (resid 68 and name HN  ) (resid 67 and name HA  ) 3.0 1.2 1.0!3.47e+00 1.54e+04
assign (resid 69 and name HN  ) (resid 66 and name HA  ) 3.0 1.2 1.0!3.47e+00 1.55e+04
assign (resid 64 and name HZ3 ) (resid 65 and name HA  ) 3.0 1.2 1.0!3.47e+00 1.55e+04
assign (resid 56 and name HN  ) (resid 55 and name HA  ) 3.0 1.2 1.0!3.46e+00 1.56e+04
assign (resid 64 and name HE1 ) (resid 62 and name HB1 ) 3.0 1.2 1.0!3.45e+00 1.58e+04
assign (resid 73 and name HN  ) (resid 72 and name HA  ) 3.0 1.2 1.0!3.45e+00 1.58e+04
assign (resid 73 and name HN  ) (resid 73 and name HG1 ) 3.0 1.2 1.0!3.45e+00 1.60e+04
assign (resid 67 and name HN  ) (resid 66 and name HA  ) 3.0 1.2 1.0!3.45e+00 1.60e+04
assign (resid 55 and name HA  ) (resid 58 and name HB1 ) 3.0 1.2 1.0!3.45e+00 1.61e+04
assign (resid 42 and name HN  ) (resid 42 and name HG  ) 3.0 1.2 1.0!3.43e+00 1.64e+04
assign (resid 54 and name HN  ) (resid 54 and name HA  ) 3.0 1.2 1.0!3.43e+00 1.65e+04
assign (resid 76 and name HA  ) (resid 76 and name HB1 ) 3.0 1.2 1.0!3.43e+00 1.65e+04
assign (resid 62 and name HD1 ) (resid 65 and name HB1 ) 3.0 1.2 1.0!3.42e+00 1.68e+04
assign (resid 53 and name HN  ) (resid 52 and name HA1 ) 3.0 1.2 1.0!3.42e+00 1.69e+04
assign (resid 72 and name HN  ) (resid 69 and name HA  ) 3.0 1.2 1.0!3.41e+00 1.72e+04
assign (resid 60 and name HD21) (resid 60 and name HB2 ) 3.0 1.2 1.0!3.40e+00 1.73e+04
assign (resid 74 and name HN  ) (resid 73 and name HA  ) 3.0 1.2 1.0!3.39e+00 1.76e+04
assign (resid 76 and name HN  ) (resid 76 and name HB2 ) 3.0 1.2 1.0!3.39e+00 1.77e+04
assign (resid 65 and name HN  ) (resid 65 and name HG1 ) 3.0 1.2 1.0!3.39e+00 1.78e+04
assign (resid 68 and name HD22) (resid 68 and name HB2 ) 3.0 1.2 1.0!3.39e+00 1.78e+04
assign (resid 64 and name HE3 ) (resid 64 and name HB1 ) 3.0 1.2 1.0!3.36e+00 1.87e+04
assign (resid 65 and name HN  ) (resid 64 and name HB1 ) 3.0 1.2 1.0!3.35e+00 1.90e+04
assign (resid 66 and name HN  ) (resid 65 and name HB1 ) 3.0 1.2 1.0!3.35e+00 1.90e+04
assign (resid 73 and name HN  ) (resid 72 and name HB2 ) 3.0 1.2 1.0!3.35e+00 1.91e+04
assign (resid 48 and name HN  ) (resid 45 and name HA  ) 3.0 1.2 1.0!3.34e+00 1.93e+04
assign (resid 53 and name HN  ) (resid 53 and name HB1 ) 3.0 1.2 1.0!3.33e+00 1.96e+04
assign (resid 55 and name HN  ) (resid 55 and name HG2 ) 3.0 1.2 1.0!3.32e+00 2.00e+04
assign (resid 46 and name HN  ) (resid 45 and name HA  ) 3.0 1.2 1.0!3.32e+00 2.00e+04
assign (resid 76 and name HN  ) (resid 75 and name HG  ) 3.0 1.2 1.0!3.31e+00 2.04e+04
assign (resid 63 and name HA  ) (resid 66 and name HB1 ) 3.0 1.2 1.0!3.31e+00 2.05e+04
assign (resid 47 and name HZ  ) (resid 55 and name HA  ) 3.0 1.2 1.0!3.30e+00 2.08e+04
assign (resid 44 and name HA  ) (resid 47 and name HB1 ) 3.0 1.2 1.0!3.30e+00 2.08e+04
assign (resid 73 and name HN  ) (resid 72 and name HB1 ) 3.0 1.2 1.0!3.30e+00 2.09e+04
assign (resid 47 and name HN  ) (resid 44 and name HA  ) 3.0 1.2 1.0!3.30e+00 2.09e+04
assign (resid 65 and name HN  ) (resid 62 and name HB2 ) 3.0 1.2 1.0!3.29e+00 2.12e+04
assign (resid 65 and name HA  ) (resid 65 and name HG1 ) 3.0 1.2 1.0!3.29e+00 2.13e+04
assign (resid 47 and name HN  ) (resid 46 and name HB2 ) 3.0 1.2 1.0!3.27e+00 2.21e+04
assign (resid 61 and name HN  ) (resid 60 and name HB2 ) 3.0 1.2 1.0!3.26e+00 2.22e+04
assign (resid 50 and name HN  ) (resid 49 and name HA  ) 3.0 1.2 1.0!3.26e+00 2.25e+04
assign (resid 43 and name HN  ) (resid 42 and name HG  ) 3.0 1.2 1.0!3.25e+00 2.26e+04
assign (resid 51 and name HN  ) (resid 51 and name HA  ) 3.0 1.2 1.0!3.25e+00 2.30e+04
assign (resid 63 and name HN  ) (resid 64 and name HN  ) 3.0 1.2 1.0!3.24e+00 2.32e+04
assign (resid 73 and name HN  ) (resid 73 and name HA  ) 3.0 1.2 1.0!3.23e+00 2.37e+04
assign (resid 53 and name HN  ) (resid 51 and name HB1 ) 3.0 1.2 1.0!3.23e+00 2.37e+04
assign (resid 67 and name HN  ) (resid 67 and name HG1 ) 3.0 1.2 1.0!3.22e+00 2.41e+04
assign (resid 55 and name HD1 ) (resid 55 and name HG1 ) 3.0 1.2 1.0!3.22e+00 2.42e+04
assign (resid 55 and name HG1 ) (resid 47 and name HZ  ) 3.0 1.2 1.0!3.22e+00 2.42e+04
assign (resid 63 and name HN  ) (resid 62 and name HB2 ) 3.0 1.2 1.0!3.21e+00 2.45e+04
assign (resid 68 and name HN  ) (resid 65 and name HA  ) 3.0 1.2 1.0!3.21e+00 2.47e+04
assign (resid 76 and name HN  ) (resid 76 and name HB1 ) 3.0 1.2 1.0!3.20e+00 2.48e+04
assign (resid 47 and name HN  ) (resid 42 and name HG  ) 3.0 1.2 1.0!3.18e+00 2.60e+04
assign (resid 46 and name HN  ) (resid 46 and name HA  ) 3.0 1.2 1.0!3.18e+00 2.60e+04
assign (resid 45 and name HN  ) (resid 44 and name HA  ) 3.0 1.2 1.0!3.18e+00 2.60e+04
assign (resid 60 and name HD22) (resid 60 and name HB2 ) 3.0 1.2 1.0!3.18e+00 2.62e+04
assign (resid 70 and name HN  ) (resid 70 and name HG2 ) 3.0 1.2 1.0!3.18e+00 2.62e+04
assign (resid 67 and name HA  ) (resid 67 and name HG2 ) 3.0 1.2 1.0!3.17e+00 2.64e+04
assign (resid 71 and name HN  ) (resid 70 and name HG1 ) 3.0 1.2 1.0!3.17e+00 2.65e+04
assign (resid 67 and name HG1 ) (resid 67 and name HB2 ) 3.0 1.2 1.0!3.17e+00 2.65e+04
assign (resid 68 and name HN  ) (resid 67 and name HB1 ) 3.0 1.2 1.0!3.17e+00 2.67e+04
assign (resid 43 and name HN  ) (resid 42 and name HA  ) 3.0 1.2 1.0!3.16e+00 2.70e+04
assign (resid 76 and name HN  ) (resid 76 and name HA  ) 3.0 1.2 1.0!3.15e+00 2.73e+04
assign (resid 58 and name HN  ) (resid 55 and name HA  ) 3.0 1.2 1.0!3.15e+00 2.73e+04
assign (resid 48 and name HN  ) (resid 47 and name HB1 ) 3.0 1.2 1.0!3.14e+00 2.79e+04
assign (resid 68 and name HN  ) (resid 68 and name HA  ) 3.0 1.2 1.0!3.14e+00 2.80e+04
assign (resid 58 and name HA  ) (resid 58 and name HB1 ) 3.0 1.2 1.0!3.14e+00 2.80e+04
assign (resid 60 and name HN  ) (resid 60 and name HB1 ) 3.0 1.2 1.0!3.14e+00 2.83e+04
assign (resid 55 and name HA  ) (resid 55 and name HG2 ) 3.0 1.2 1.0!3.13e+00 2.83e+04
assign (resid 58 and name HN  ) (resid 53 and name HB2 ) 3.0 1.2 1.0!3.12e+00 2.93e+04
assign (resid 56 and name HN  ) (resid 55 and name HB1 ) 3.0 1.2 1.0!3.11e+00 3.00e+04
assign (resid 56 and name HN  ) (resid 55 and name HB2 ) 3.0 1.2 1.0!3.10e+00 3.00e+04
assign (resid 72 and name HN  ) (resid 72 and name HG2 ) 3.0 1.2 1.0!3.10e+00 3.01e+04
assign (resid 62 and name HD2 ) (resid 61 and name HB1 ) 3.0 1.2 1.0!3.08e+00 3.15e+04
assign (resid 72 and name HA  ) (resid 72 and name HG2 ) 3.0 1.2 1.0!3.07e+00 3.22e+04
assign (resid 66 and name HN  ) (resid 66 and name HA  ) 3.0 1.2 1.0!3.06e+00 3.31e+04
assign (resid 47 and name HZ  ) (resid 58 and name HB2 ) 3.0 1.2 1.0!3.05e+00 3.34e+04
assign (resid 47 and name HZ  ) (resid 58 and name HB1 ) 3.0 1.2 1.0!3.04e+00 3.38e+04
assign (resid 62 and name HA  ) (resid 62 and name HB1 ) 3.0 1.2 1.0!3.04e+00 3.39e+04
assign (resid 76 and name HN  ) (resid 75 and name HA  ) 3.0 1.2 1.0!3.04e+00 3.39e+04
assign (resid 64 and name HN  ) (resid 64 and name HB2 ) 3.0 1.2 1.0!3.04e+00 3.40e+04
assign (resid 43 and name HN  ) (resid 46 and name HB1 ) 3.0 1.2 1.0!3.03e+00 3.46e+04
assign (resid 65 and name HA  ) (resid 65 and name HG2 ) 3.0 1.2 1.0!3.03e+00 3.50e+04
assign (resid 46 and name HN  ) (resid 46 and name HB2 ) 3.0 1.2 1.0!3.03e+00 3.50e+04
assign (resid 51 and name HZ  ) (resid 70 and name HA  ) 3.0 1.2 1.0!3.03e+00 3.50e+04
assign (resid 44 and name HA  ) (resid 47 and name HB2 ) 3.0 1.2 1.0!3.02e+00 3.54e+04
assign (resid 66 and name HE22) (resid 59 and name HA  ) 3.0 1.2 1.0!3.02e+00 3.55e+04
assign (resid 69 and name HA  ) (resid 72 and name HB2 ) 3.0 1.2 1.0!3.02e+00 3.56e+04
assign (resid 49 and name HN  ) (resid 49 and name HA  ) 3.0 1.2 1.0!3.01e+00 3.62e+04
assign (resid 69 and name HA  ) (resid 69 and name HG  ) 3.0 1.2 1.0!3.01e+00 3.62e+04
assign (resid 64 and name HA  ) (resid 67 and name HB2 ) 3.0 1.2 1.0!3.01e+00 3.63e+04
assign (resid 51 and name HN  ) (resid 51 and name HB1 ) 3.0 1.2 1.0!3.01e+00 3.63e+04
assign (resid 62 and name HD1 ) (resid 65 and name HB2 ) 3.0 1.2 1.0!3.00e+00 3.69e+04
assign (resid 69 and name HA  ) (resid 65 and name HE1 ) 3.0 1.2 1.0!3.00e+00 3.69e+04
assign (resid 66 and name HA  ) (resid 69 and name HB2 ) 3.0 1.2 1.0!2.99e+00 3.79e+04
assign (resid 43 and name HN  ) (resid 43 and name HB2 ) 3.0 1.2 1.0!2.98e+00 3.80e+04
assign (resid 66 and name HE21) (resid 59 and name HA  ) 3.0 1.2 1.0!2.98e+00 3.84e+04
assign (resid 50 and name HN  ) (resid 50 and name HA  ) 3.0 1.2 1.0!2.98e+00 3.85e+04
assign (resid 59 and name HN  ) (resid 58 and name HB2 ) 3.0 1.2 1.0!2.98e+00 3.86e+04
assign (resid 61 and name HN  ) (resid 61 and name HA  ) 3.0 1.2 1.0!2.97e+00 3.89e+04
assign (resid 72 and name HA  ) (resid 72 and name HB2 ) 3.0 1.2 1.0!2.97e+00 3.94e+04
assign (resid 65 and name HA  ) (resid 68 and name HB1 ) 3.0 1.2 1.0!2.96e+00 3.99e+04
assign (resid 72 and name HN  ) (resid 72 and name HB1 ) 3.0 1.2 1.0!2.96e+00 4.00e+04
assign (resid 59 and name HN  ) (resid 59 and name HA  ) 3.0 1.2 1.0!2.96e+00 4.04e+04
assign (resid 55 and name HN  ) (resid 55 and name HA  ) 3.0 1.2 1.0!2.95e+00 4.07e+04
assign (resid 72 and name HN  ) (resid 71 and name HN  ) 3.0 1.2 1.0!2.95e+00 4.08e+04
assign (resid 64 and name HE3 ) (resid 65 and name HA  ) 3.0 1.2 1.0!2.95e+00 4.10e+04
assign (resid 45 and name HN  ) (resid 46 and name HN  ) 3.0 1.2 1.0!2.94e+00 4.14e+04
assign (resid 55 and name HN  ) (resid 54 and name HA  ) 3.0 1.2 1.0!2.94e+00 4.16e+04
assign (resid 68 and name HN  ) (resid 68 and name HB1 ) 3.0 1.2 1.0!2.94e+00 4.18e+04
assign (resid 65 and name HN  ) (resid 65 and name HA  ) 3.0 1.2 1.0!2.94e+00 4.18e+04
assign (resid 61 and name HN  ) (resid 61 and name HB1 ) 3.0 1.2 1.0!2.93e+00 4.28e+04
assign (resid 66 and name HN  ) (resid 65 and name HB2 ) 3.0 1.2 1.0!2.93e+00 4.28e+04
assign (resid 44 and name HN  ) (resid 45 and name HN  ) 3.0 1.2 1.0!2.93e+00 4.29e+04
assign (resid 67 and name HN  ) (resid 67 and name HG2 ) 3.0 1.2 1.0!2.92e+00 4.30e+04
assign (resid 66 and name HE21) (resid 66 and name HG1 ) 3.0 1.2 1.0!2.92e+00 4.32e+04
assign (resid 51 and name HA  ) (resid 51 and name HB2 ) 3.0 1.2 1.0!2.92e+00 4.34e+04
assign (resid 47 and name HA  ) (resid 47 and name HB2 ) 3.0 1.2 1.0!2.92e+00 4.37e+04
assign (resid 55 and name HN  ) (resid 56 and name HN  ) 3.0 1.2 1.0!2.91e+00 4.40e+04
assign (resid 67 and name HA  ) (resid 67 and name HG1 ) 3.0 1.2 1.0!2.91e+00 4.40e+04
assign (resid 47 and name HN  ) (resid 47 and name HA  ) 3.0 1.2 1.0!2.91e+00 4.41e+04
assign (resid 64 and name HN  ) (resid 64 and name HA  ) 3.0 1.2 1.0!2.91e+00 4.45e+04
assign (resid 69 and name HN  ) (resid 68 and name HB1 ) 3.0 1.2 1.0!2.91e+00 4.46e+04
assign (resid 67 and name HN  ) (resid 66 and name HB1 ) 3.0 1.2 1.0!2.90e+00 4.50e+04
assign (resid 66 and name HE22) (resid 66 and name HG1 ) 3.0 1.2 1.0!2.90e+00 4.51e+04
assign (resid 65 and name HN  ) (resid 62 and name HB1 ) 3.0 1.2 1.0!2.90e+00 4.56e+04
assign (resid 69 and name HN  ) (resid 69 and name HB1 ) 3.0 1.2 1.0!2.89e+00 4.57e+04
assign (resid 65 and name HA  ) (resid 65 and name HB2 ) 3.0 1.2 1.0!2.89e+00 4.61e+04
assign (resid 47 and name HN  ) (resid 48 and name HN  ) 3.0 1.2 1.0!2.89e+00 4.62e+04
assign (resid 68 and name HN  ) (resid 67 and name HB2 ) 3.0 1.2 1.0!2.89e+00 4.64e+04
assign (resid 48 and name HN  ) (resid 49 and name HN  ) 3.0 1.2 1.0!2.88e+00 4.68e+04
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assign (resid 58 and name HN  ) (resid 58 and name HD# or resid 58 and name HD# or resid 58 and name HE#) 3.0 1.2 1.5!3.19e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 59 and name HA  ) 3.0 1.2 1.5!3.18e+00
assign (resid 51 and name HD# ) (resid 50 and name HG1#) 3.0 1.2 1.5!3.16e+00
assign (resid 51 and name HD# ) (resid 69 and name HD1#) 3.0 1.2 1.5!3.15e+00
assign (resid 47 and name HD# ) (resid 55 and name HG1 ) 3.0 1.2 1.5!3.15e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 47 and name HZ  ) 3.0 1.2 1.5!3.14e+00
assign (resid 51 and name HE# ) (resid 69 and name HB2 ) 3.0 1.2 1.5!3.13e+00
assign (resid 76 and name HD# ) (resid 76 and name HB2 ) 3.0 1.2 1.5!3.13e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 47 and name HE# ) 3.0 1.2 1.5!3.13e+00
assign (resid 51 and name HD# ) (resid 69 and name HB2 ) 3.0 1.2 1.5!3.12e+00
assign (resid 47 and name HD# ) (resid 55 and name HH# ) 3.0 1.2 1.5!3.10e+00
assign (resid 51 and name HE# ) (resid 50 and name HG1#) 3.0 1.2 1.5!3.09e+00
assign (resid 45 and name HA  ) (resid 45 and name HG# ) 3.0 1.2 1.5!3.09e+00
assign (resid 51 and name HD# ) (resid 42 and name HD# ) 3.0 1.2 1.5!3.06e+00
assign (resid 70 and name HN  ) (resid 71 and name HD# ) 3.0 1.2 1.5!3.03e+00
assign (resid 47 and name HD# ) (resid 47 and name HA  ) 3.0 1.2 1.5!3.00e+00
assign (resid 66 and name HA  ) (resid 63 and name HD# ) 3.0 1.2 1.5!3.00e+00
assign (resid 47 and name HB1 ) (resid 42 and name HD# ) 3.0 1.2 1.5!2.99e+00
assign (resid 47 and name HE# ) (resid 53 and name HB2 ) 3.0 1.2 1.5!2.97e+00
assign (resid 62 and name HD2 ) (resid 61 and name HD2#) 3.0 1.2 1.5!2.95e+00
assign (resid 67 and name HA  ) (resid 70 and name HD# ) 3.0 1.2 1.5!2.93e+00
assign (resid 51 and name HN  ) (resid 51 and name HD# ) 3.0 1.2 1.5!2.92e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 51 and name HE# ) 3.0 1.2 1.5!2.91e+00
assign (resid 47 and name HE# ) (resid 58 and name HB1 ) 3.0 1.2 1.5!2.91e+00
assign (resid 51 and name HD# ) (resid 74 and name HA1 ) 3.0 1.2 1.5!2.91e+00
assign (resid 62 and name HD1 ) (resid 65 and name HD# ) 3.0 1.2 1.5!2.90e+00
assign (resid 51 and name HD# ) (resid 69 and name HB1 ) 3.0 1.2 1.5!2.89e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 73 and name HG1 ) 3.0 1.2 1.5!2.88e+00
assign (resid 46 and name HN  ) (resid 45 and name HB# ) 3.0 1.2 1.5!2.87e+00
assign (resid 47 and name HE# ) (resid 53 and name HG# ) 3.0 1.2 1.5!2.87e+00
assign (resid 51 and name HE# ) (resid 70 and name HA  ) 3.0 1.2 1.5!2.86e+00
assign (resid 66 and name HE22) (resid 70 and name HD# ) 3.0 1.2 1.5!2.84e+00
assign (resid 61 and name HB2 ) (resid 61 and name HD1#) 3.0 1.2 1.5!2.84e+00
assign (resid 62 and name HD1 ) (resid 61 and name HD2#) 3.0 1.2 1.5!2.83e+00
assign (resid 47 and name HD# ) (resid 42 and name HD# ) 3.0 1.2 1.5!2.78e+00
assign (resid 51 and name HE# ) (resid 69 and name HB1 ) 3.0 1.2 1.5!2.78e+00
assign (resid 73 and name HE# ) (resid 73 and name HG1 ) 3.0 1.2 1.5!2.78e+00
assign (resid 68 and name HA  ) (resid 70 and name HB# ) 3.0 1.2 1.5!2.78e+00
assign (resid 49 and name HN  ) (resid 48 and name HB# ) 3.0 1.2 1.5!2.77e+00
assign (resid 66 and name HE21) (resid 70 and name HD# ) 3.0 1.2 1.5!2.77e+00
assign (resid 47 and name HD# ) (resid 42 and name HB# ) 3.0 1.2 1.5!2.77e+00
assign (resid 47 and name HE# ) (resid 55 and name HA  ) 3.0 1.2 1.5!2.77e+00
assign (resid 73 and name HG1 ) (resid 50 and name HG1#) 2.4 0.6 1.1!2.76e+00
assign (resid 66 and name HB2 ) (resid 63 and name HD# ) 2.4 0.6 1.1!2.76e+00
assign (resid 46 and name HB1 ) (resid 42 and name HD# ) 2.4 0.6 1.1!2.76e+00
assign (resid 51 and name HD# ) (resid 50 and name HB  ) 2.4 0.6 1.1!2.76e+00
assign (resid 57 and name HN  ) (resid 56 and name HB# ) 2.4 0.6 1.1!2.76e+00
assign (resid 55 and name HH# ) (resid 55 and name HD1 ) 2.4 0.6 1.1!2.75e+00
assign (resid 64 and name HN  ) (resid 63 and name HB# ) 2.4 0.6 1.1!2.75e+00
assign (resid 71 and name HB# ) (resid 71 and name HG2 ) 2.4 0.6 1.1!2.74e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 69 and name HD1#) 2.4 0.6 1.1!2.73e+00
assign (resid 51 and name HD# ) (resid 51 and name HA  ) 2.4 0.6 1.1!2.73e+00
assign (resid 69 and name HD1#) (resid 61 and name HD1#) 2.4 0.6 1.1!2.73e+00
assign (resid 53 and name HB2 ) (resid 57 and name HB# ) 2.4 0.6 1.1!2.72e+00
assign (resid 61 and name HB1 ) (resid 61 and name HD1#) 2.4 0.6 1.1!2.72e+00
assign (resid 54 and name HN  ) (resid 57 and name HB# ) 2.4 0.6 1.1!2.72e+00
assign (resid 51 and name HE# ) (resid 55 and name HG2 ) 2.4 0.6 1.1!2.72e+00
assign (resid 58 and name HA  ) (resid 61 and name HD1#) 2.4 0.6 1.1!2.71e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 61 and name HD# ) 2.4 0.6 1.1!2.71e+00
assign (resid 73 and name HE# ) (resid 73 and name HD# ) 2.4 0.6 1.1!2.70e+00
assign (resid 65 and name HD# ) (resid 65 and name HB2 ) 2.4 0.6 1.1!2.69e+00
assign (resid 69 and name HB1 ) (resid 69 and name HD2#) 2.4 0.6 1.1!2.69e+00
assign (resid 45 and name HN  ) (resid 44 and name HB# ) 2.4 0.6 1.1!2.69e+00
assign (resid 47 and name HE# ) (resid 58 and name HB2 ) 2.4 0.6 1.1!2.68e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 69 and name HB2 ) 2.4 0.6 1.1!2.67e+00
assign (resid 54 and name HA  ) (resid 54 and name HG# ) 2.4 0.6 1.1!2.67e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 70 and name HG1 ) 2.4 0.6 1.1!2.67e+00
assign (resid 51 and name HE# ) (resid 42 and name HD# ) 2.4 0.6 1.1!2.67e+00
assign (resid 55 and name HH# ) (resid 55 and name HD2 ) 2.4 0.6 1.1!2.66e+00
assign (resid 72 and name HN  ) (resid 70 and name HB# ) 2.4 0.6 1.1!2.66e+00
assign (resid 58 and name HN  ) (resid 57 and name HB# ) 2.4 0.6 1.1!2.65e+00
assign (resid 46 and name HA  ) (resid 49 and name HB# ) 2.4 0.6 1.1!2.64e+00
assign (resid 56 and name HN  ) (resid 56 and name HB# ) 2.4 0.6 1.1!2.62e+00
assign (resid 47 and name HA  ) (resid 42 and name HD# ) 2.4 0.6 1.1!2.62e+00
assign (resid 50 and name HN  ) (resid 50 and name HG2#) 2.4 0.6 1.1!2.62e+00
assign (resid 53 and name HB1 ) (resid 57 and name HB# ) 2.4 0.6 1.1!2.61e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 69 and name HB1 ) 2.4 0.6 1.1!2.61e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 69 and name HD1#) 2.4 0.6 1.1!2.61e+00
assign (resid 55 and name HE# ) (resid 55 and name HD1 ) 2.4 0.6 1.1!2.61e+00
assign (resid 75 and name HN  ) (resid 75 and name HG# ) 2.4 0.6 1.1!2.60e+00
assign (resid 51 and name HD# ) (resid 51 and name HB1 ) 2.4 0.6 1.1!2.60e+00
assign (resid 75 and name HA  ) (resid 75 and name HD# ) 2.4 0.6 1.1!2.59e+00
assign (resid 69 and name HG# ) (resid 69 and name HD2#) 2.4 0.6 1.1!2.59e+00
assign (resid 50 and name HA  ) (resid 50 and name HG1#) 2.4 0.6 1.1!2.59e+00
assign (resid 41 and name HA  ) (resid 41 and name HB# ) 2.4 0.6 1.1!2.58e+00
assign (resid 55 and name HE  ) (resid 55 and name HH# ) 2.4 0.6 1.1!2.57e+00
assign (resid 51 and name HD# ) (resid 51 and name HB2 ) 2.4 0.6 1.1!2.56e+00
assign (resid 69 and name HB2 ) (resid 69 and name HD1#) 2.4 0.6 1.1!2.56e+00
assign (resid 54 and name HN  ) (resid 54 and name HG# ) 2.4 0.6 1.1!2.55e+00
assign (resid 63 and name HA  ) (resid 63 and name HD# ) 2.4 0.6 1.1!2.55e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 66 and name HA  ) 2.4 0.6 1.1!2.55e+00
assign (resid 53 and name HG# ) (resid 53 and name HB1 ) 2.4 0.6 1.1!2.54e+00
assign (resid 44 and name HA  ) (resid 44 and name HB# ) 2.4 0.6 1.1!2.53e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 58 and name HB2 ) 2.4 0.6 1.1!2.52e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 55 and name HD2 ) 2.4 0.6 1.1!2.52e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 70 and name HG1 ) 2.4 0.6 1.1!2.50e+00
assign (resid 58 and name HD# or resid 58 and name HE# or resid 58 and name HZ#) (resid 58 and name HB1 ) 2.4 0.6 1.1!2.49e+00
assign (resid 42 and name HN  ) (resid 42 and name HB# ) 2.4 0.6 1.1!2.49e+00
assign (resid 44 and name HN  ) (resid 44 and name HB# ) 2.4 0.6 1.1!2.48e+00
assign (resid 69 and name HA  ) (resid 69 and name HD2#) 2.4 0.6 1.1!2.47e+00
assign (resid 61 and name HA  ) (resid 61 and name HD2#) 2.4 0.6 1.1!2.46e+00
assign (resid 45 and name HN  ) (resid 45 and name HB# ) 2.4 0.6 1.1!2.46e+00
assign (resid 47 and name HD# ) (resid 47 and name HB2 ) 2.4 0.6 1.1!2.46e+00
assign (resid 63 and name HA  ) (resid 63 and name HB# ) 2.4 0.6 1.1!2.43e+00
assign (resid 57 and name HN  ) (resid 57 and name HB# ) 2.4 0.6 1.1!2.43e+00
assign (resid 61 and name HD2#) (resid 61 and name HD1#) 2.4 0.6 1.1!2.42e+00
assign (resid 50 and name HB  ) (resid 50 and name HG1#) 2.4 0.6 1.1!2.41e+00
assign (resid 50 and name HA  ) (resid 50 and name HG2#) 2.4 0.6 1.1!2.41e+00
assign (resid 63 and name HN  ) (resid 63 and name HB# ) 2.4 0.6 1.1!2.41e+00
assign (resid 51 and name HZ  ) (resid 51 and name HE# ) 2.4 0.6 1.1!2.41e+00
assign (resid 61 and name HG# ) (resid 61 and name HD1#) 2.4 0.6 1.1!2.39e+00
assign (resid 49 and name HN  ) (resid 49 and name HB# ) 2.4 0.6 1.1!2.39e+00
assign (resid 47 and name HE# ) (resid 47 and name HZ  ) 2.4 0.6 1.1!2.36e+00
assign (resid 47 and name HD# ) (resid 47 and name HB1 ) 2.4 0.6 1.1!2.35e+00
assign (resid 61 and name HG# ) (resid 61 and name HD2#) 2.4 0.6 1.1!2.35e+00
assign (resid 48 and name HN  ) (resid 48 and name HB# ) 2.4 0.6 1.1!2.33e+00
assign (resid 56 and name HA  ) (resid 56 and name HB# ) 2.4 0.6 1.1!2.33e+00
assign (resid 71 and name HN  ) (resid 71 and name HB# ) 2.4 0.6 1.1!2.28e+00
assign (resid 47 and name HD# ) (resid 47 and name HE# ) 2.4 0.6 1.1!2.27e+00
assign (resid 51 and name HE# ) (resid 51 and name HD# ) 2.4 0.6 1.1!2.25e+00
assign (resid 50 and name HG2#) (resid 50 and name HG1#) 2.4 0.6 1.1!2.21e+00
assign (resid 53 and name HG# ) (resid 53 and name HB2 ) 2.4 0.6 1.1!2.03e+00
assign (resid 50 and name HB  ) (resid 50 and name HG2#) 2.4 0.6 1.1!2.01e+00
assign (resid 71 and name HB# ) (resid 71 and name HG1 ) 2.4 0.6 1.1!1.97e+00
assign (resid 42 and name HB# ) (resid 42 and name HD# ) 2.4 0.6 1.1!1.94e+00
assign (resid 75 and name HG  ) (resid 75 and name HB# ) 2.4 0.6 1.1!1.80e+00
!
!hbond constraints
!
class=unamb
assign (resid 47 and name N ) (resid 44 and name O ) 3.3 .8 .2
assign (resid 47 and name HN ) (resid 44 and name O ) 2.3 .8 .2
assign (resid 48 and name N ) (resid 45 and name O ) 3.3 .8 .2
assign (resid 48 and name HN ) (resid 45 and name O ) 2.3 .8 .2
assign (resid 58 and name N ) (resid 55 and name O ) 3.3 .8 .2
assign (resid 58 and name HN ) (resid 55 and name O ) 2.3 .8 .2
assign (resid 67 and name N ) (resid 63 and name O ) 3.3 .8 .2
assign (resid 67 and name HN ) (resid 63 and name O ) 2.3 .8 .2
assign (resid 68 and name N ) (resid 64 and name O ) 3.3 .8 .2
assign (resid 68 and name HN ) (resid 64 and name O ) 2.3 .8 .2
assign (resid 69 and name N ) (resid 65 and name O ) 3.3 .8 .2
assign (resid 69 and name HN ) (resid 65 and name O ) 2.3 .8 .2
assign (resid 71 and name N ) (resid 67 and name O ) 3.3 .8 .2
assign (resid 71 and name HN ) (resid 67 and name O ) 2.3 .8 .2
assign (resid 72 and name N ) (resid 68 and name O ) 3.3 .8 .2
assign (resid 72 and name HN ) (resid 68 and name O ) 2.3 .8 .2
assign (resid 73 and name N ) (resid 69 and name O ) 3.3 .8 .2
assign (resid 73 and name HN ) (resid 69 and name O ) 2.3 .8 .2
!
!Dihedral constraints
!
set message=on echo=on end
cons dihedral reset
!!
!! Phi restraints: minimum deviation = 30 degrees
  !!    42   6.1 Hz
 assign (resid   41 and name c )   (resid   42 and name n ) 
        (resid   42 and name ca)   (resid   42 and name c )  1.0 -75.0 30.0 2
  !!    43   5.2 Hz 
 assign (resid   42 and name c )   (resid   43 and name n ) 
        (resid   43 and name ca)   (resid   43 and name c )  1.0 -65.0 30.0 2
  !!    44   < 3 Hz
 assign (resid   43 and name c )   (resid   44 and name n ) 
        (resid   44 and name ca)   (resid   44 and name c )  1.0 -60.0 30.0 2
  !!    45   4.7 Hz  
 assign (resid   44 and name c )   (resid   45 and name n ) 
        (resid   45 and name ca)   (resid   45 and name c )  1.0 -65  30.0 2
  !!    46   6.3 Hz 
 assign (resid   45 and name c )   (resid   46 and name n ) 
        (resid   46 and name ca)   (resid   46 and name c )  1.0 -80.0 30.0 2
  !!    47  < 3Hz
 assign (resid   46 and name c )   (resid   47 and name n ) 
        (resid   47 and name ca)   (resid   47 and name c )  1.0 -60.0 30.0 2
  !!    48   4.1 Hz
 assign (resid   47 and name c )   (resid   48 and name n ) 
        (resid   48 and name ca)   (resid   48 and name c )  1.0 -60.0 30.0 2
  !!    49   4.8 Hz
 assign (resid   48 and name c )   (resid   49 and name n ) 
        (resid   49 and name ca)   (resid   49 and name c )  1.0 -65.0 30.0 2
  !!    50   7.3 Hz
 assign (resid   49 and name c )   (resid   50 and name n ) 
        (resid   50 and name ca)   (resid   50 and name c )  1.0 -110.0 50.0 2
  !!    51   9.0 Hz
 assign (resid   50 and name c )   (resid   51 and name n ) 
        (resid   51 and name ca)   (resid   51 and name c )  1.0 -120.0 40.0 2
  !!    52   6.2 and 6.4 Hz (gly) 
  !!    53   3.3 Hz
 assign (resid   52 and name c )   (resid   53 and name n ) 
        (resid   53 and name ca)   (resid   53 and name c )  1.0 -60.0 30.0 2
  !!    54   6.9 Hz
 assign (resid   53 and name c )   (resid   54 and name n ) 
        (resid   54 and name ca)   (resid   54 and name c )  1.0 -110.0 50.0 2
  !!    55   < 3 Hz
 assign (resid   54 and name c )   (resid   55 and name n ) 
        (resid   55 and name ca)   (resid   55 and name c )  1.0 -60.0 30.0 2
  !!    56   4.5 Hz
 assign (resid   55 and name c )   (resid   56 and name n ) 
        (resid   56 and name ca)   (resid   56 and name c )  1.0 -65.0 30.0 2
  !!    57   5.7 Hz
 assign (resid   56 and name c )   (resid   57 and name n ) 
        (resid   57 and name ca)   (resid   57 and name c )  1.0 -70.0 30.0 2
  !!    58   3.3 Hz 
 assign (resid   57 and name c )   (resid   58 and name n ) 
        (resid   58 and name ca)   (resid   58 and name c )  1.0 -60.0 30.0 2
  !!    59   3.8 Hz
 assign (resid   58 and name c )   (resid   59 and name n ) 
        (resid   59 and name ca)   (resid   59 and name c )  1.0 -60.0 30.0 2
  !!    60   9.1 Hz
 assign (resid   59 and name c )   (resid   60 and name n ) 
        (resid   60 and name ca)   (resid   60 and name c )  1.0 -120.0 40.0 2
  !!    61  6.9 Hz 
 assign (resid   60 and name c )   (resid   61 and name n ) 
        (resid   61 and name ca)   (resid   61 and name c )  1.0 -110.0 50.0 2
  !!    62 proline
  !!    63  < 3 Hz
 assign (resid   62 and name c )   (resid   63 and name n ) 
        (resid   63 and name ca)   (resid   63 and name c )  1.0 -60.0 30.0 2
  !!    64  < 3 Hz
 assign (resid   63 and name c )   (resid   64 and name n ) 
        (resid   64 and name ca)   (resid   64 and name c )  1.0 -60.0 30.0 2
  !!    65  8.0 Hz
 assign (resid   64 and name c )   (resid   65 and name n ) 
        (resid   65 and name ca)   (resid   65 and name c )  1.0 -110.0 50.0 2
  !!    66  2.H Hz 
 assign (resid   65 and name c )   (resid   66 and name n ) 
        (resid   66 and name ca)   (resid   66 and name c )  1.0 -60.0 30.0 2
  !!    67  4.0 Hz
 assign (resid   66 and name c )   (resid   67 and name n ) 
        (resid   67 and name ca)   (resid   67 and name c )  1.0 -60.0 30.0 2
  !!    68  4.3 Hz 
 assign (resid   67 and name c )   (resid   68 and name n ) 
        (resid   68 and name ca)   (resid   68 and name c )  1.0 -60.0 30.0 2
  !!    69  4.6 Hz 
 assign (resid   68 and name c )   (resid   69 and name n ) 
        (resid   69 and name ca)   (resid   69 and name c )  1.0 -65.0 30.0 2
  !!    70  4.2 Hz
 assign (resid   69 and name c )   (resid   70 and name n ) 
        (resid   70 and name ca)   (resid   70 and name c )  1.0 -60.0 30.0 2
  !!    71  4.8 Hz
 assign (resid   70 and name c )   (resid   71 and name n ) 
        (resid   71 and name ca)   (resid   71 and name c )  1.0 -65.0 30.0 2
  !!    72  4.5 Hz
 assign (resid   71 and name c )   (resid   72 and name n ) 
        (resid   72 and name ca)   (resid   72 and name c )  1.0 -65.0 35.0 2
  !!    73  8.9 Hz 
 assign (resid   72 and name c )   (resid   73 and name n ) 
        (resid   73 and name ca)   (resid   73 and name c )  1.0 -120.0 40.0 2
  !!    74  6.5, 6.5 Hz (gly)
  !!    75  9.7 Hz
 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 40.0 2
  !!    76  8.5 Hz 
 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 45.0 2
!!chi
  !!43
!assign (resid 43 and name n)    (resid 43 and name ca)
!       (resid 43 and name cb)   (resid 43 and name cg) 1.0 60.0 -30.0 2
  !!46
assign (resid 46 and name n)    (resid 46 and name ca)
       (resid 46 and name cb)   (resid 46 and name cg) 1.0 -60.0 30.0 2
  !!47
assign (resid 47 and name n)    (resid 47 and name ca)
       (resid 47 and name cb)   (resid 47 and name cg) 1.0 180.0 30.0 2
  !!51
assign (resid 51 and name n)    (resid 51 and name ca)
       (resid 51 and name cb)   (resid 51 and name cg) 1.0 -60.0 30.0 2
  !!53
assign (resid 53 and name n)    (resid 53 and name ca)
       (resid 53 and name cb)   (resid 53 and name cg) 1.0 -60.0 30.0 2
  !!58
assign (resid 58 and name n)    (resid 58 and name ca)
       (resid 58 and name cb)   (resid 58 and name cg) 1.0 180.0 30.0 2
  !!60
assign (resid 60 and name n)    (resid 60 and name ca)
       (resid 60 and name cb)   (resid 60 and name cg) 1.0 -60.0 30.0 2
  !!64
assign (resid 64 and name n)    (resid 64 and name ca)
       (resid 64 and name cb)   (resid 64 and name cg) 1.0 60.0 30.0 2
  !!66
assign (resid 66 and name n)    (resid 66 and name ca)
       (resid 66 and name cb)   (resid 66 and name cg) 1.0 -60.0 30.0 2
  !!67
assign (resid 67 and name n)    (resid 67 and name ca)
       (resid 67 and name cb)   (resid 67 and name cg) 1.0 -60.0 30.0 2
  !!69
!!assign (resid 69 and name n)    (resid 69 and name ca)
!!       (resid 69 and name cb)   (resid 69 and name cg) 1.0 -60.0 30.0 2
end
end

set message=on echo=on end


  Entry H atom name         Submitted Coord H atom name
    1   1H    MET  41          3H        MET  41   0.835 -10.784  -2.856
    2   2H    MET  41          2H        MET  41   1.166 -10.381  -4.475
    3   3H    MET  41          1H        MET  41   2.149  -9.775  -3.227
    4    HA   MET  41           HA       MET  41   0.900  -7.946  -3.376
    5   1HB   MET  41          2HB       MET  41  -0.814  -9.790  -4.956
    6   2HB   MET  41          1HB       MET  41  -1.623  -8.395  -4.242
    7   1HG   MET  41          2HG       MET  41  -0.664  -6.978  -5.716
    8   2HG   MET  41          1HG       MET  41   0.934  -7.651  -5.412
    9   1HE   MET  41          2HE       MET  41  -0.619  -6.471  -7.850
   10   2HE   MET  41          1HE       MET  41  -0.742  -7.544  -9.243
   11   3HE   MET  41          3HE       MET  41  -2.038  -7.498  -8.043
   12    H    LEU  42           H        LEU  42  -0.060  -7.024  -1.632
   13    HA   LEU  42           HA       LEU  42  -0.852  -8.611   0.598
   14   1HB   LEU  42          2HB       LEU  42  -0.605  -5.774  -0.049
   15   2HB   LEU  42          1HB       LEU  42  -1.957  -6.102   1.037
   16    HG   LEU  42           HG       LEU  42  -0.315  -7.561   2.366
   17   1HD1  LEU  42          1HD1      LEU  42   1.380  -7.567   0.487
   18   2HD1  LEU  42          3HD1      LEU  42   1.712  -5.881   0.872
   19   3HD1  LEU  42          2HD1      LEU  42   2.036  -7.137   2.067
   20   1HD2  LEU  42          3HD2      LEU  42  -0.826  -4.747   2.369
   21   2HD2  LEU  42          2HD2      LEU  42  -0.404  -5.776   3.736
   22   3HD2  LEU  42          1HD2      LEU  42   0.865  -4.994   2.798
   23    H    SER  43           H        SER  43  -2.597  -9.963   0.253
   24    HA   SER  43           HA       SER  43  -4.963  -9.238  -1.196
   25   1HB   SER  43          2HB       SER  43  -5.860 -11.114   0.575
   26   2HB   SER  43          1HB       SER  43  -4.994 -11.511  -0.912
   27    HG   SER  43           HG       SER  43  -4.087 -12.468   1.000
   28    H    ASP  44           H        ASP  44  -7.056  -8.631  -0.273
   29    HA   ASP  44           HA       ASP  44  -7.224  -6.472   1.347
   30   1HB   ASP  44          2HB       ASP  44  -9.051  -8.854   1.157
   31   2HB   ASP  44          1HB       ASP  44  -9.432  -7.542   2.273
   32    H    GLU  45           H        GLU  45  -7.999  -9.558   2.951
   33    HA   GLU  45           HA       GLU  45  -7.748  -8.887   5.572
   34   1HB   GLU  45          2HB       GLU  45  -6.496 -11.366   4.361
   35   2HB   GLU  45          1HB       GLU  45  -6.921 -11.163   6.054
   36   1HG   GLU  45          2HG       GLU  45  -9.265 -10.488   4.746
   37   2HG   GLU  45          1HG       GLU  45  -8.619 -11.809   3.766
   38    H    ASP  46           H        ASP  46  -4.835 -10.148   3.867
   39    HA   ASP  46           HA       ASP  46  -2.956  -9.549   5.836
   40   1HB   ASP  46          2HB       ASP  46  -2.828  -9.626   2.841
   41   2HB   ASP  46          1HB       ASP  46  -1.430  -9.016   3.725
   42    H    PHE  47           H        PHE  47  -3.809  -7.328   3.142
   43    HA   PHE  47           HA       PHE  47  -2.387  -5.060   3.864
   44   1HB   PHE  47          2HB       PHE  47  -4.188  -5.384   2.023
   45   2HB   PHE  47          1HB       PHE  47  -5.336  -4.890   3.255
   46    HD1  PHE  47           HD2      PHE  47  -2.459  -3.779   1.200
   47    HD2  PHE  47           HD1      PHE  47  -5.378  -2.663   4.149
   48    HE1  PHE  47           HE2      PHE  47  -1.883  -1.385   0.882
   49    HE2  PHE  47           HE1      PHE  47  -4.795  -0.282   3.820
   50    HZ   PHE  47           HZ       PHE  47  -3.051   0.345   2.185
   51    H    LYS  48           H        LYS  48  -5.617  -5.872   4.976
   52    HA   LYS  48           HA       LYS  48  -6.203  -3.965   6.825
   53   1HB   LYS  48          2HB       LYS  48  -7.157  -6.498   6.380
   54   2HB   LYS  48          1HB       LYS  48  -6.504  -6.648   8.013
   55   1HG   LYS  48          2HG       LYS  48  -8.027  -5.191   8.906
   56   2HG   LYS  48          1HG       LYS  48  -8.060  -4.184   7.463
   57   1HD   LYS  48          2HD       LYS  48  -9.265  -6.249   6.374
   58   2HD   LYS  48          1HD       LYS  48  -9.602  -6.702   8.042
   59   1HE   LYS  48          2HE       LYS  48 -10.113  -3.861   7.424
   60   2HE   LYS  48          1HE       LYS  48 -11.150  -4.992   6.559
   61   1HZ   LYS  48          3HZ       LYS  48 -10.779  -5.601   9.356
   62   2HZ   LYS  48          2HZ       LYS  48 -11.577  -4.133   9.064
   63   3HZ   LYS  48          1HZ       LYS  48 -12.198  -5.580   8.429
   64    H    ALA  49           H        ALA  49  -4.357  -6.875   7.874
   65    HA   ALA  49           HA       ALA  49  -3.441  -5.477  10.275
   66   1HB   ALA  49          2HB       ALA  49  -3.828  -8.095   9.717
   67   2HB   ALA  49          1HB       ALA  49  -2.096  -7.983   9.410
   68   3HB   ALA  49          3HB       ALA  49  -2.742  -7.541  10.992
   69    H    VAL  50           H        VAL  50  -2.636  -4.140   7.863
   70    HA   VAL  50           HA       VAL  50   0.303  -4.301   8.225
   71    HB   VAL  50           HB       VAL  50  -1.160  -4.352   5.575
   72   1HG1  VAL  50          3HG1      VAL  50   1.011  -2.867   5.904
   73   2HG1  VAL  50          2HG1      VAL  50   1.818  -4.433   5.850
   74   3HG1  VAL  50          1HG1      VAL  50   0.843  -3.900   4.483
   75   1HG2  VAL  50          1HG2      VAL  50  -0.725  -6.484   7.019
   76   2HG2  VAL  50          3HG2      VAL  50  -0.266  -6.521   5.318
   77   3HG2  VAL  50          2HG2      VAL  50   0.961  -6.258   6.557
   78    H    PHE  51           H        PHE  51  -1.665  -2.465   5.879
   79    HA   PHE  51           HA       PHE  51  -0.377   0.019   6.744
   80   1HB   PHE  51          2HB       PHE  51  -2.673  -0.458   4.823
   81   2HB   PHE  51          1HB       PHE  51  -1.857   1.085   5.066
   82    HD1  PHE  51           HD2      PHE  51   0.493   1.389   4.366
   83    HD2  PHE  51           HD1      PHE  51  -1.655  -2.239   3.582
   84    HE1  PHE  51           HE2      PHE  51   2.179   0.760   2.667
   85    HE2  PHE  51           HE1      PHE  51   0.021  -2.866   1.872
   86    HZ   PHE  51           HZ       PHE  51   1.937  -1.368   1.405
   87    H    GLY  52           H        GLY  52  -3.824  -0.633   6.251
   88   1HA   GLY  52          2HA       GLY  52  -4.991  -0.480   8.696
   89   2HA   GLY  52          1HA       GLY  52  -4.541   1.210   8.419
   90    H    MET  53           H        MET  53  -5.011   1.702   5.855
   91    HA   MET  53           HA       MET  53  -7.938   1.349   5.611
   92   1HB   MET  53          2HB       MET  53  -6.046   2.971   3.870
   93   2HB   MET  53          1HB       MET  53  -7.811   3.090   3.922
   94   1HG   MET  53          2HG       MET  53  -7.221   3.439   6.557
   95   2HG   MET  53          1HG       MET  53  -5.798   4.166   5.813
   96   1HE   MET  53          1HE       MET  53  -5.598   6.224   5.656
   97   2HE   MET  53          3HE       MET  53  -6.751   7.523   5.321
   98   3HE   MET  53          2HE       MET  53  -6.732   6.744   6.899
   99    H    THR  54           H        THR  54  -6.829   1.835   2.545
  100    HA   THR  54           HA       THR  54  -6.645  -1.090   1.975
  101    HB   THR  54           HB       THR  54  -7.700   0.349  -0.276
  102    HG1  THR  54           HG1      THR  54  -9.786   0.680   1.011
  103   1HG2  THR  54          2HG2      THR  54  -8.215  -2.034   1.316
  104   2HG2  THR  54          1HG2      THR  54  -9.709  -1.261   0.789
  105   3HG2  THR  54          3HG2      THR  54  -8.505  -1.752  -0.400
  106    H    ARG  55           H        ARG  55  -5.459  -1.533  -0.131
  107    HA   ARG  55           HA       ARG  55  -3.060   0.028  -0.233
  108   1HB   ARG  55          2HB       ARG  55  -4.037  -2.435  -1.294
  109   2HB   ARG  55          1HB       ARG  55  -3.453  -1.468  -2.639
  110   1HG   ARG  55          2HG       ARG  55  -1.466  -1.021  -0.840
  111   2HG   ARG  55          1HG       ARG  55  -1.955  -2.641  -0.362
  112   1HD   ARG  55          2HD       ARG  55  -0.720  -1.710  -2.911
  113   2HD   ARG  55          1HD       ARG  55  -0.410  -3.183  -1.997
  114    HE   ARG  55           HE       ARG  55  -2.151  -2.970  -4.229
  115   1HH1  ARG  55          1HH2      ARG  55  -2.150  -4.226  -1.009
  116   2HH1  ARG  55          2HH2      ARG  55  -3.528  -5.232  -1.273
  117   1HH2  ARG  55          1HH1      ARG  55  -3.920  -4.302  -4.581
  118   2HH2  ARG  55          2HH1      ARG  55  -4.519  -5.289  -3.291
  119    H    SER  56           H        SER  56  -5.986  -0.187  -2.255
  120    HA   SER  56           HA       SER  56  -5.265   1.644  -4.283
  121   1HB   SER  56          2HB       SER  56  -7.651   0.381  -3.399
  122   2HB   SER  56          1HB       SER  56  -7.995   2.107  -3.476
  123    HG   SER  56           HG       SER  56  -8.337   1.176  -5.494
  124    H    ALA  57           H        ALA  57  -7.104   2.381  -1.285
  125    HA   ALA  57           HA       ALA  57  -6.842   5.221  -1.532
  126   1HB   ALA  57          3HB       ALA  57  -7.940   3.377   0.364
  127   2HB   ALA  57          2HB       ALA  57  -6.892   4.496   1.236
  128   3HB   ALA  57          1HB       ALA  57  -8.218   5.115   0.254
  129    H    PHE  58           H        PHE  58  -4.834   2.726  -0.043
  130    HA   PHE  58           HA       PHE  58  -2.984   4.270   1.394
  131   1HB   PHE  58          2HB       PHE  58  -2.839   1.888   1.440
  132   2HB   PHE  58          1HB       PHE  58  -2.603   1.794  -0.299
  133    HD1  PHE  58           HD1      PHE  58  -1.053   3.585   2.624
  134    HD2  PHE  58           HD2      PHE  58  -0.440   1.371  -1.007
  135    HE1  PHE  58           HE1      PHE  58   1.401   3.728   2.950
  136    HE2  PHE  58           HE2      PHE  58   2.013   1.516  -0.681
  137    HZ   PHE  58           HZ       PHE  58   2.933   2.696   1.297
  138    H    ALA  59           H        ALA  59  -3.369   3.945  -2.062
  139    HA   ALA  59           HA       ALA  59  -0.795   5.251  -2.635
  140   1HB   ALA  59          2HB       ALA  59  -3.040   4.124  -4.272
  141   2HB   ALA  59          1HB       ALA  59  -1.930   5.271  -5.023
  142   3HB   ALA  59          3HB       ALA  59  -1.315   3.764  -4.342
  143    H    ASN  60           H        ASN  60  -2.881   6.702  -1.041
  144    HA   ASN  60           HA       ASN  60  -3.443   8.954  -2.922
  145   1HB   ASN  60          2HB       ASN  60  -4.709   8.184  -0.278
  146   2HB   ASN  60          1HB       ASN  60  -5.032   9.715  -1.099
  147   1HD2  ASN  60          2HD2      ASN  60  -7.386   8.262  -3.268
  148   2HD2  ASN  60          1HD2      ASN  60  -6.764   9.669  -2.530
  149    H    LEU  61           H        LEU  61  -1.507   7.956  -0.288
  150    HA   LEU  61           HA       LEU  61  -0.991  10.642   0.766
  151   1HB   LEU  61          2HB       LEU  61   0.819   8.269   1.203
  152   2HB   LEU  61          1HB       LEU  61   0.426   9.577   2.313
  153    HG   LEU  61           HG       LEU  61  -1.966   8.126   1.549
  154   1HD1  LEU  61          1HD1      LEU  61   0.308   6.581   2.835
  155   2HD1  LEU  61          3HD1      LEU  61  -1.371   6.043   2.814
  156   3HD1  LEU  61          2HD1      LEU  61  -0.479   6.209   1.301
  157   1HD2  LEU  61          3HD2      LEU  61  -0.581   9.202   3.929
  158   2HD2  LEU  61          2HD2      LEU  61  -2.295   9.235   3.516
  159   3HD2  LEU  61          1HD2      LEU  61  -1.591   7.790   4.243
  160    HA   PRO  62           HA       PRO  62   2.269  11.985  -1.820
  161   1HB   PRO  62          2HB       PRO  62   4.429  11.915   0.112
  162   2HB   PRO  62          1HB       PRO  62   3.557  13.322  -0.516
  163   1HG   PRO  62          2HG       PRO  62   3.336  12.196   2.102
  164   2HG   PRO  62          1HG       PRO  62   2.357  13.502   1.416
  165   1HD   PRO  62          2HD       PRO  62   1.580  10.769   1.966
  166   2HD   PRO  62          1HD       PRO  62   0.560  12.099   1.380
  167    H    LEU  63           H        LEU  63   3.901  11.089  -3.160
  168    HA   LEU  63           HA       LEU  63   4.190   8.287  -3.237
  169   1HB   LEU  63          2HB       LEU  63   4.916  10.334  -4.894
  170   2HB   LEU  63          1HB       LEU  63   6.491   9.813  -4.293
  171    HG   LEU  63           HG       LEU  63   6.024   8.507  -6.261
  172   1HD1  LEU  63          1HD1      LEU  63   6.644   7.403  -3.867
  173   2HD1  LEU  63          3HD1      LEU  63   5.164   6.516  -4.232
  174   3HD1  LEU  63          2HD1      LEU  63   6.526   6.461  -5.354
  175   1HD2  LEU  63          3HD2      LEU  63   3.310   8.366  -5.023
  176   2HD2  LEU  63          2HD2      LEU  63   3.760   8.571  -6.712
  177   3HD2  LEU  63          1HD2      LEU  63   3.842   6.976  -5.968
  178    H    TRP  64           H        TRP  64   6.339  10.705  -1.725
  179    HA   TRP  64           HA       TRP  64   8.316   8.746  -0.971
  180   1HB   TRP  64          2HB       TRP  64   8.989  10.515   0.727
  181   2HB   TRP  64          1HB       TRP  64   8.983  11.049  -0.949
  182    HD1  TRP  64           HD1      TRP  64   7.321  12.932  -1.634
  183    HE1  TRP  64           HE1      TRP  64   5.663  14.395  -0.303
  184    HE3  TRP  64           HE3      TRP  64   7.336  10.430   2.767
  185    HZ2  TRP  64           HZ2      TRP  64   4.499  14.481   2.321
  186    HZ3  TRP  64           HZ3      TRP  64   5.955  11.202   4.689
  187    HH2  TRP  64           HH2      TRP  64   4.535  13.226   4.465
  188    H    LYS  65           H        LYS  65   5.293   9.877   0.363
  189    HA   LYS  65           HA       LYS  65   5.629   8.611   2.945
  190   1HB   LYS  65          2HB       LYS  65   3.792  10.350   1.737
  191   2HB   LYS  65          1HB       LYS  65   2.879   8.872   2.043
  192   1HG   LYS  65          2HG       LYS  65   4.660   9.682   4.247
  193   2HG   LYS  65          1HG       LYS  65   3.357  10.817   3.903
  194   1HD   LYS  65          2HD       LYS  65   2.040   9.456   5.148
  195   2HD   LYS  65          1HD       LYS  65   2.090   8.351   3.776
  196   1HE   LYS  65          2HE       LYS  65   2.761   7.374   6.053
  197   2HE   LYS  65          1HE       LYS  65   3.885   7.091   4.722
  198   1HZ   LYS  65          3HZ       LYS  65   4.301   9.548   6.197
  199   2HZ   LYS  65          2HZ       LYS  65   4.581   8.128   7.084
  200   3HZ   LYS  65          1HZ       LYS  65   5.431   8.412   5.641
  201    H    GLN  66           H        GLN  66   4.618   7.651  -0.251
  202    HA   GLN  66           HA       GLN  66   3.279   5.226   0.487
  203   1HB   GLN  66          2HB       GLN  66   4.726   5.911  -2.077
  204   2HB   GLN  66          1HB       GLN  66   3.565   4.600  -1.855
  205   1HG   GLN  66          2HG       GLN  66   1.916   6.377  -1.086
  206   2HG   GLN  66          1HG       GLN  66   3.062   7.560  -1.689
  207   1HE2  GLN  66          2HE2      GLN  66   2.204   5.127  -4.784
  208   2HE2  GLN  66          1HE2      GLN  66   3.111   4.605  -3.448
  209    H    GLN  67           H        GLN  67   6.296   5.391  -1.366
  210    HA   GLN  67           HA       GLN  67   7.387   2.940  -0.837
  211   1HB   GLN  67          2HB       GLN  67   8.857   5.584  -0.801
  212   2HB   GLN  67          1HB       GLN  67   9.637   4.006  -0.946
  213   1HG   GLN  67          2HG       GLN  67   8.215   3.571  -2.976
  214   2HG   GLN  67          1HG       GLN  67   7.652   5.239  -2.873
  215   1HE2  GLN  67          2HE2      GLN  67  10.402   5.828  -5.094
  216   2HE2  GLN  67          1HE2      GLN  67   8.717   5.575  -5.027
  217    H    ASN  68           H        ASN  68   7.298   5.663   1.429
  218    HA   ASN  68           HA       ASN  68   8.938   4.398   3.431
  219   1HB   ASN  68          2HB       ASN  68   7.085   6.729   3.327
  220   2HB   ASN  68          1HB       ASN  68   7.443   6.052   4.919
  221   1HD2  ASN  68          2HD2      ASN  68  10.082   8.593   3.982
  222   2HD2  ASN  68          1HD2      ASN  68   8.380   8.661   4.060
  223    H    LEU  69           H        LEU  69   5.445   5.086   3.791
  224    HA   LEU  69           HA       LEU  69   4.861   3.291   5.806
  225   1HB   LEU  69          2HB       LEU  69   3.288   4.208   3.425
  226   2HB   LEU  69          1HB       LEU  69   2.621   2.922   4.439
  227    HG   LEU  69           HG       LEU  69   3.642   5.537   5.565
  228   1HD1  LEU  69          2HD1      LEU  69   0.982   4.782   4.413
  229   2HD1  LEU  69          1HD1      LEU  69   1.017   5.824   5.836
  230   3HD1  LEU  69          3HD1      LEU  69   1.828   6.328   4.353
  231   1HD2  LEU  69          2HD2      LEU  69   2.907   3.066   6.717
  232   2HD2  LEU  69          1HD2      LEU  69   3.191   4.590   7.560
  233   3HD2  LEU  69          3HD2      LEU  69   1.563   4.164   7.035
  234    H    LYS  70           H        LYS  70   5.659   2.571   2.503
  235    HA   LYS  70           HA       LYS  70   4.746  -0.167   2.453
  236   1HB   LYS  70          2HB       LYS  70   6.858   1.289   0.854
  237   2HB   LYS  70          1HB       LYS  70   6.249  -0.321   0.462
  238   1HG   LYS  70          2HG       LYS  70   3.955   0.597   0.275
  239   2HG   LYS  70          1HG       LYS  70   4.582   2.198   0.647
  240   1HD   LYS  70          2HD       LYS  70   4.308   2.004  -1.771
  241   2HD   LYS  70          1HD       LYS  70   6.025   2.058  -1.390
  242   1HE   LYS  70          2HE       LYS  70   6.386  -0.103  -2.028
  243   2HE   LYS  70          1HE       LYS  70   4.816  -0.645  -1.430
  244   1HZ   LYS  70          1HZ       LYS  70   3.852   0.663  -3.351
  245   2HZ   LYS  70          3HZ       LYS  70   5.426   0.736  -3.976
  246   3HZ   LYS  70          2HZ       LYS  70   4.674  -0.770  -3.751
  247    H    LYS  71           H        LYS  71   8.171   0.721   2.063
  248    HA   LYS  71           HA       LYS  71   9.198  -1.678   3.075
  249   1HB   LYS  71          2HB       LYS  71  10.361   1.110   3.291
  250   2HB   LYS  71          1HB       LYS  71  11.252  -0.353   3.723
  251   1HG   LYS  71          2HG       LYS  71  11.872  -0.251   1.512
  252   2HG   LYS  71          1HG       LYS  71  10.338  -1.100   1.298
  253   1HD   LYS  71          2HD       LYS  71   9.380   0.675   0.268
  254   2HD   LYS  71          1HD       LYS  71  10.005   1.797   1.475
  255   1HE   LYS  71          2HE       LYS  71  11.085   2.463  -0.511
  256   2HE   LYS  71          1HE       LYS  71  12.293   1.483   0.310
  257   1HZ   LYS  71          2HZ       LYS  71  11.238  -0.430  -1.040
  258   2HZ   LYS  71          1HZ       LYS  71  10.629   0.812  -2.028
  259   3HZ   LYS  71          3HZ       LYS  71  12.306   0.638  -1.825
  260    H    GLU  72           H        GLU  72   7.619   0.881   4.761
  261    HA   GLU  72           HA       GLU  72   8.621   0.096   7.417
  262   1HB   GLU  72          2HB       GLU  72   6.254   1.810   6.572
  263   2HB   GLU  72          1HB       GLU  72   6.679   1.495   8.252
  264   1HG   GLU  72          2HG       GLU  72   9.060   2.336   6.932
  265   2HG   GLU  72          1HG       GLU  72   7.782   3.462   6.479
  266    H    LYS  73           H        LYS  73   5.884  -0.557   5.307
  267    HA   LYS  73           HA       LYS  73   5.333  -3.047   6.738
  268   1HB   LYS  73          2HB       LYS  73   2.774  -2.147   6.563
  269   2HB   LYS  73          1HB       LYS  73   3.746  -2.087   8.038
  270   1HG   LYS  73          2HG       LYS  73   4.618   0.123   7.245
  271   2HG   LYS  73          1HG       LYS  73   3.386   0.082   5.980
  272   1HD   LYS  73          2HD       LYS  73   2.205   1.205   7.619
  273   2HD   LYS  73          1HD       LYS  73   1.798  -0.460   8.034
  274   1HE   LYS  73          2HE       LYS  73   3.790  -0.463   9.590
  275   2HE   LYS  73          1HE       LYS  73   3.925   1.273   9.306
  276   1HZ   LYS  73          3HZ       LYS  73   1.288   0.886   9.857
  277   2HZ   LYS  73          2HZ       LYS  73   2.071  -0.162  10.938
  278   3HZ   LYS  73          1HZ       LYS  73   2.449   1.493  10.933
  279    H    GLY  74           H        GLY  74   3.317  -4.111   5.644
  280   1HA   GLY  74          2HA       GLY  74   2.262  -4.868   3.703
  281   2HA   GLY  74          1HA       GLY  74   2.587  -3.281   2.999
  282    H    LEU  75           H        LEU  75   5.582  -4.062   3.866
  283    HA   LEU  75           HA       LEU  75   6.231  -5.012   1.198
  284   1HB   LEU  75          2HB       LEU  75   8.464  -4.584   1.705
  285   2HB   LEU  75          1HB       LEU  75   7.613  -3.410   2.718
  286    HG   LEU  75           HG       LEU  75   7.553  -5.602   4.283
  287   1HD1  LEU  75          1HD1      LEU  75   9.875  -5.827   2.450
  288   2HD1  LEU  75          3HD1      LEU  75  10.207  -6.105   4.168
  289   3HD1  LEU  75          2HD1      LEU  75   8.999  -7.082   3.324
  290   1HD2  LEU  75          2HD2      LEU  75   9.358  -3.217   4.083
  291   2HD2  LEU  75          1HD2      LEU  75   8.156  -3.606   5.315
  292   3HD2  LEU  75          3HD2      LEU  75   9.715  -4.434   5.313
  293    H    PHE  76           HN       PHE  76   5.549  -6.495   4.231
  294    HA   PHE  76           HA       PHE  76   6.809  -9.044   3.338
  295   1HB   PHE  76          2HB       PHE  76   6.513  -7.843   5.882
  296   2HB   PHE  76          1HB       PHE  76   5.448  -9.255   5.880
  297    HD1  PHE  76           HD2      PHE  76   6.424 -11.517   5.220
  298    HD2  PHE  76           HD1      PHE  76   8.834  -8.058   5.998
  299    HE1  PHE  76           HE2      PHE  76   8.404 -12.974   5.540
  300    HE2  PHE  76           HE1      PHE  76  10.822  -9.507   6.326
  301    HZ   PHE  76           HZ       PHE  76  10.604 -11.962   6.103
   
  No H/Q in entry =         301