*HEADER   SERINE PROTEASE                         14-AUG-96   1HPK    
*TITLE    SOLUTION NMR STRUCTURE OF THE HUMAN PLASMINOGEN KRINGLE 1   
*TITLE   2 DOMAIN COMPLEXED WITH 6-AMINOHEXANOIC ACID AT PH 5.3, 310K,
*TITLE   3 DERIVED FROM RANDOMLY GENERATED STRUCTURES USING           
*TITLE   4 SIMULATED ANNEALING, MINIMIZED AVERAGE STRUCTURE           
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: PLASMINOGEN;                                     
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: KRINGLE 1 DOMAIN;                                
*COMPND  5 EC: 3.4.21.7;                                              
*COMPND  6 OTHER_DETAILS: CONTAINS THE 6-AMINOHEXANOIC ACID LIGAND    
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
*SOURCE  3 ORGANISM_COMMON: HUMAN;                                    
*SOURCE  4 TISSUE: BLOOD PLASMA                                       
*KEYWDS   SERINE PROTEASE, FIBRINOLYTIC ENZYME, LYSINE-BINDING DOMAIN 
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   M.REJANTE,M.LLINAS                                          
*REVDAT  1   12-MAR-97 1HPK    0                                      


constraints
  dihedral

    reset

    assign (resid 32 and name CA) (resid 32 and name C)
           (resid 33 and name N) (resid 33 and name CA) 4 180.0 5.0 2
    assign (resid 36 and name CA) (resid 36 and name C)
           (resid 37 and name N) (resid 37 and name CA) 4 180.0 5.0 2
    assign (resid 40 and name CA) (resid 40 and name C)
           (resid 41 and name N) (resid 41 and name CA) 4 180.0 5.0 2
    assign (resid 52 and name CA) (resid 52 and name C)
           (resid 53 and name N) (resid 53 and name CA) 4 180.0 5.0 2
    assign (resid 56 and name CA) (resid 56 and name C)
           (resid 57 and name N) (resid 57 and name CA) 4 180.0 5.0 2
    assign (resid 59 and name CA) (resid 59 and name C)
           (resid 60 and name N) (resid 60 and name CA) 4 180.0 5.0 2
    assign (resid 66 and name CA) (resid 66 and name C)
           (resid 67 and name N) (resid 67 and name CA) 4 180.0 5.0 2
    assign (resid 29 and name CA) (resid 29 and name C)
           (resid 30 and name N) (resid 30 and name CA) 4   0.0 5.0 2
!phi
    assign (resid  1 and name C) (resid  2 and name N)
           (resid  2 and name CA) (resid  2 and name C) 4 -130.0 50.0 2 !10.601
    assign (resid  2 and name C) (resid  3 and name N)
           (resid  3 and name CA) (resid  3 and name C) 4 -130.0 50.0 2 !10.039
    assign (resid  4 and name C) (resid  5 and name N)
           (resid  5 and name CA) (resid  5 and name C) 4 -130.0 50.0 2 ! 8.880
    assign (resid  7 and name C) (resid  8 and name N)
           (resid  8 and name CA) (resid  8 and name C) 4 -130.0 50.0 2 !10.598
    assign (resid  9 and name C) (resid 10 and name N)
           (resid 10 and name CA) (resid 10 and name C) 4 -130.0 50.0 2 !12.890
    assign (resid 11 and name C) (resid 12 and name N)
           (resid 12 and name CA) (resid 12 and name C) 4 -130.0 50.0 2 ! 9.849
    assign (resid 13 and name C) (resid 14 and name N)
           (resid 14 and name CA) (resid 14 and name C) 4 -130.0 50.0 2 !10.204
    assign (resid 14 and name C) (resid 15 and name N)
           (resid 15 and name CA) (resid 15 and name C) 4 -130.0 50.0 2 ! 9.003
    assign (resid 14 and name C) (resid 17 and name N)
           (resid 17 and name CA) (resid 17 and name C) 4 -60.0 30.0  2 ! 5.720
    assign (resid 17 and name C) (resid 18 and name N)
           (resid 18 and name CA) (resid 18 and name C) 4 -130.0 50.0 2 ! 9.989
    assign (resid 17 and name C) (resid 21 and name N)
           (resid 21 and name CA) (resid 21 and name C) 4 -60.0 30.0  2 ! 5.669
    assign (resid 23 and name C) (resid 24 and name N)
           (resid 24 and name CA) (resid 24 and name C) 4 -130.0 50.0 2 ! 8.822
    assign (resid 25 and name C) (resid 26 and name N)
           (resid 26 and name CA) (resid 26 and name C) 4 -130.0 50.0 2 ! 8.896
    assign (resid 28 and name C) (resid 29 and name N)
           (resid 29 and name CA) (resid 29 and name C) 4 -130.0 50.0 2 ! 9.847
    assign (resid 30 and name C) (resid 31 and name N)
           (resid 31 and name CA) (resid 31 and name C) 4 -130.0 50.0 2 ! 9.625
    assign (resid 33 and name C) (resid 34 and name N)
           (resid 34 and name CA) (resid 34 and name C) 4 -130.0 50.0 2 ! 8.638
    assign (resid 34 and name C) (resid 35 and name N)
           (resid 35 and name CA) (resid 35 and name C) 4 -130.0 50.0 2 !10.020
    assign (resid 34 and name C) (resid 38 and name N)
           (resid 38 and name CA) (resid 38 and name C) 4 -60.0 30.0  2 ! 5.843
    assign (resid 38 and name C) (resid 39 and name N)
           (resid 39 and name CA) (resid 39 and name C) 4 -130.0 50.0 2 ! 8.950
    assign (resid 39 and name C) (resid 40 and name N)
           (resid 40 and name CA) (resid 40 and name C) 4 -130.0 50.0 2 !10.287
    assign (resid 42 and name C) (resid 43 and name N)
           (resid 43 and name CA) (resid 43 and name C) 4 -130.0 50.0 2 !10.857
    assign (resid 44 and name C) (resid 45 and name N)
           (resid 45 and name CA) (resid 45 and name C) 4 -130.0 50.0 2 ! 8.094
    assign (resid 45 and name C) (resid 46 and name N)
           (resid 46 and name CA) (resid 46 and name C) 4 -130.0 50.0 2 ! 8.890
    assign (resid 50 and name C) (resid 51 and name N)
           (resid 51 and name CA) (resid 51 and name C) 4 -130.0 50.0 2 ! 9.012
    assign (resid 51 and name C) (resid 52 and name N)
           (resid 52 and name CA) (resid 52 and name C) 4 -130.0 50.0 2 !11.832
    assign (resid 53 and name C) (resid 54 and name N)
           (resid 54 and name CA) (resid 54 and name C) 4 -130.0 50.0 2 ! 9.092
    assign (resid 60 and name C) (resid 61 and name N)
           (resid 61 and name CA) (resid 61 and name C) 4 -130.0 50.0 2 ! 8.947
    assign (resid 62 and name C) (resid 63 and name N)
           (resid 63 and name CA) (resid 63 and name C) 4 -130.0 50.0 2 ! 9.024
    assign (resid 65 and name C) (resid 66 and name N)
           (resid 66 and name CA) (resid 66 and name C) 4 -130.0 50.0 2 ! 8.274
    assign (resid 68 and name C) (resid 69 and name N)
           (resid 69 and name CA) (resid 69 and name C) 4 -130.0 50.0 2 ! 8.380
    assign (resid 69 and name C) (resid 70 and name N)
           (resid 70 and name CA) (resid 70 and name C) 4 -130.0 50.0 2 ! 9.460
    assign (resid 70 and name C) (resid 71 and name N)
           (resid 71 and name CA) (resid 71 and name C) 4 -130.0 50.0 2 ! 8.178
    assign (resid 70 and name C) (resid 73 and name N)
           (resid 73 and name CA) (resid 73 and name C) 4 -60.0 30.0  2 ! 5.730
    assign (resid 73 and name C) (resid 74 and name N)
           (resid 74 and name CA) (resid 74 and name C) 4 -130.0 50.0 2 ! 9.840
    assign (resid 74 and name C) (resid 75 and name N)
           (resid 75 and name CA) (resid 75 and name C) 4 -130.0 50.0 2 ! 8.944
    assign (resid 75 and name C) (resid 76 and name N)
           (resid 76 and name CA) (resid 76 and name C) 4 -130.0 50.0 2 ! 8.928
    assign (resid 75 and name C) (resid 77 and name N)
           (resid 77 and name CA) (resid 77 and name C) 4 -60.0 30.0  2 ! 5.942
!chi1
    assign (resid 51 and name N) (resid 51 and name CA)
	   (resid 51 and name CB) (resid 51 and name CG) 4 -120.0 75.0 2
    assign (resid 22 and name N) (resid 22 and name CA)
	   (resid 22 and name CB) (resid 22 and name SG) 4 -120.0 75.0 2
    assign (resid 31 and name N) (resid 31 and name CA)
    	   (resid 31 and name CB) (resid 31 and name CG) 4 -120.0 75.0 2
    assign (resid 78 and name N) (resid 78 and name CA)
       	   (resid 78 and name CB) (resid 78 and name CG) 4 -120.0 75.0 2
    assign (resid 40 and name N) (resid 40 and name CA)
	   (resid 40 and name CB) (resid 40 and name CG) 4 -120.0 75.0 2
    assign (resid 50 and name N) (resid 50 and name CA)
	   (resid 50 and name CB) (resid 50 and name SG) 4 -120.0 75.0 2
    assign (resid 25 and name N) (resid 25 and name CA)
	   (resid 25 and name CB) (resid 25 and name CG) 4 -120.0 75.0 2
    assign (resid 56 and name N) (resid 56 and name CA)
	   (resid 56 and name CB) (resid 56 and name CG) 4 -120.0 75.0 2
    assign (resid 73 and name N) (resid 73 and name CA)
	   (resid 73 and name CB) (resid 73 and name CG) 4 -120.0 75.0 2
    assign (resid 74 and name N) (resid 74 and name CA)
	   (resid 74 and name CB) (resid 74 and name SG) 4 -120.0 75.0 2
    assign (resid 63 and name N) (resid 63 and name CA)
	   (resid 63 and name CB) (resid 63 and name CG) 4 -120.0 75.0 2
    assign (resid 49 and name N) (resid 49 and name CA)
	   (resid 49 and name CB) (resid 49 and name CG) 4 -120.0 75.0 2
    assign (resid 35 and name N) (resid 35 and name CA)
	   (resid 35 and name CB) (resid 35 and name CG) 4 -120.0 75.0 2
    assign (resid 79 and name N) (resid 79 and name CA)
	   (resid 79 and name CB) (resid 79 and name SG) 4 -120.0 75.0 2
    assign (resid  2 and name N) (resid  2 and name CA)
	   (resid  2 and name CB) (resid  2 and name CG) 4  60.0 120.0 2
    assign (resid 52 and name N) (resid 52 and name CA)
	   (resid 52 and name CB) (resid 52 and name CG) 4 -60.0  60.0 2
    assign (resid 14 and name N) (resid 14 and name CA)
	   (resid 14 and name CB) (resid 14 and name OG) 4  60.0  60.0 2
    assign (resid 66 and name N) (resid 66 and name CA)
	   (resid 66 and name CB) (resid 66 and name CG) 4 180.0  60.0 2 
    assign (resid 20 and name N) (resid 20 and name CA)
	   (resid 20 and name CB) (resid 20 and name CG1) 4 -60.0  60.0 2
    assign (resid 55 and name N) (resid 55 and name CA)
	   (resid 55 and name CB) (resid 55 and name CG) 4 180.0  60.0 2 
    assign (resid 18 and name N) (resid 18 and name CA)
	   (resid 18 and name CB) (resid 18 and name CG) 4 -60.0  60.0 2 
 end
end
assign (resid   21 and name HN  )(resid   20 and name HG2*)  3.0 1.2 2.3
assign (resid   61 and name HE1 )(resid   54 and name HN  )  4.0 2.2 2.0
assign (resid   61 and name HE1 )(resid   49 and name HB* )  4.0 2.2 3.0
assign (resid   61 and name HE1 )(resid   61 and name HD1 )  2.0 0.2 2.7
assign (resid   25 and name HE1 )(resid   49 and name HN  )  4.0 2.2 1.0
assign (resid   25 and name HD1 )(resid   25 and name HA  )  4.0 2.2 2.0
assign (resid   25 and name HE1 )(resid   25 and name HD1 )  2.0 0.2 2.7
assign (resid   61 and name HE1 )(resid   52 and name HA  )  4.0 2.2 2.0
assign (resid   54 and name HN  )(resid   54 and name HB* )  4.0 2.2 0.1
assign (resid   73 and name CZ  )(resid   71 and name CZ  )  3.0 1.2 4.3
assign (resid   43 and name HN  )(resid   51 and name CG  )  4.0 2.2 2.0
assign (resid   23 and name HN  )(resid   64 and name HA  )  3.0 1.2 0.4
assign (resid   23 and name HN  )(resid   22 and name HA  )  3.0 1.2 0.3
assign (resid   75 and name HN  )(resid   74 and name HA  )  3.0 1.2 0.3
assign (resid   75 and name HN  )(resid   75 and name HA  )  2.0 0.2 0.8
assign (resid    6 and name HN  )(resid    5 and name HA  )  3.0 1.2 0.3
assign (resid   56 and name HN  )(resid   56 and name HA  )  3.0 1.2 0.1
assign (resid   17 and name HN  )(resid   16 and name HA  )  3.0 1.2 0.3
assign (resid   75 and name HN  )(resid   17 and name HA  )  4.0 2.2 1.0
assign (resid   17 and name HN  )(resid   17 and name HA  )  4.0 2.2 0.0
assign (resid   23 and name HN  )(resid   23 and name HA  )  3.0 1.2 0.3
assign (resid   56 and name HN  )(resid   55 and name HA  )  3.0 1.2 0.1
assign (resid   58 and name HN  )(resid   58 and name HA  )  2.4 0.6 0.3
assign (resid   58 and name HN  )(resid   57 and name CD  )  2.4 0.6 2.3
assign (resid   58 and name HN  )(resid   57 and name HA  )  3.0 1.2 1.0
assign (resid   25 and name HE1 )(resid   51 and name HB* )  4.0 2.2 3.0
assign (resid   61 and name HN  )(resid   51 and name HN  )  4.0 2.2 0.0
assign (resid   61 and name HE1 )(resid   53 and name CD  )  3.0 1.2 2.0
assign (resid   12 and name HN  )(resid   11 and name HA* )  4.0 2.2 0.2
assign (resid   75 and name HA  )(resid   11 and name CA  )  4.0 2.2 1.3
assign (resid   12 and name HN  )(resid   12 and name HA  )  3.0 1.2 0.5
assign (resid   56 and name HN  )(resid   56 and name HB1 )  3.0 0.2 1.0
assign (resid   56 and name HN  )(resid   56 and name HB2 )  3.0 0.2 1.0
assign (resid   23 and name HN  )(resid   22 and name HB* )  3.0 1.2 1.0
assign (resid   23 and name HN  )(resid   23 and name HG* )  3.0 1.2 0.9
assign (resid   58 and name HN  )(resid   58 and name HG* )  3.0 1.2 0.8
assign (resid   75 and name HN  )(resid   75 and name HB1 )  3.0 1.2 0.1
assign (resid   75 and name HN  )(resid   75 and name HB2 )  3.0 1.2 0.1
assign (resid   56 and name HN  )(resid   54 and name HN  )  4.0 2.2 2.0
assign (resid   58 and name HN  )(resid   59 and name HN  )  2.4 0.6 0.3
assign (resid   12 and name HN  )(resid   12 and name HG1 )  4.0 2.2 2.0
assign (resid   59 and name HA* )(resid   60 and name HD* )  3.0 1.2 0.7
assign (resid   59 and name CA  )(resid   73 and name CG  )  3.0 1.2 3.6
assign (resid   56 and name HN  )(resid   55 and name HN  )  3.0 1.2 0.9
assign (resid   56 and name HN  )(resid   52 and name ND2 )  4.0 2.2 1.0
assign (resid   17 and name HN  )(resid   18 and name HN  )  4.0 2.2 2.0
assign (resid   58 and name HN  )(resid   57 and name HB* )  4.0 2.2 0.6
assign (resid   17 and name HN  )(resid   17 and name HB* )  2.4 0.6 1.3
assign (resid   58 and name HN  )(resid   58 and name HB* )  3.0 1.2 1.4
assign (resid   17 and name HN  )(resid   17 and name HG* )  4.0 2.2 2.0
assign (resid   23 and name HN  )(resid   20 and name HG2*)  4.0 2.2 4.0
assign (resid   23 and name HN  )(resid   23 and name HB* )  2.4 0.6 1.3
assign (resid   61 and name HE1 )(resid   45 and name HG  )  4.0 2.2 2.0
assign (resid   12 and name HN  )(resid   12 and name HG2*)  4.0 2.2 2.0
assign (resid   75 and name HN  )(resid   76 and name CD1 )  4.0 2.2 2.5
assign (resid    2 and name HN  )(resid   76 and name HG2*)  3.0 1.2 1.8
assign (resid    4 and name HN  )(resid    3 and name HA  )  2.0 0.2 0.7
assign (resid   69 and name HN  )(resid   66 and name HN  )  4.0 2.2 3.0
assign (resid    6 and name HN  )(resid    2 and name HA  )  4.0 2.2 1.0
assign (resid    6 and name HN  )(resid    4 and name HA  )  4.0 2.2 1.0
assign (resid   31 and name HN  )(resid   67 and name HD* )  4.0 2.2 3.0
assign (resid   31 and name HN  )(resid   32 and name HD* )  4.0 2.2 3.0
assign (resid   36 and name HA  )(resid   37 and name HG1 )  3.0 1.2 2.5
assign (resid   17 and name HA  )(resid   75 and name HB* )  4.0 2.2 3.0
assign (resid   30 and name HA  )(resid   28 and name HG2*)  4.0 2.2 2.5
assign (resid   26 and name HB* )(resid   23 and name HG* )  4.0 2.2 4.0
assign (resid   36 and name HA  )(resid   37 and name HG2 )  3.0 1.2 2.5
assign (resid   35 and name HE* )(resid   61 and name HZ2 )  4.0 2.2 4.0
assign (resid    2 and name HN  )(resid    2 and name CG  )  4.0 2.2 2.0
assign (resid   69 and name HN  )(resid   70 and name HG* )  4.0 2.2 2.0
assign (resid   16 and name HG1 )(resid   16 and name HG2*)  3.0 1.2 1.0
assign (resid   72 and name HN  )(resid   70 and name HG* )  3.0 1.2 2.3
assign (resid   78 and name HN  )(resid   77 and name HA  )  2.4 0.6 0.3
assign (resid   78 and name HN  )(resid   77 and name HD* )  4.0 2.2 3.0
assign (resid   47 and name HN  )(resid   47 and name HB* )  4.0 2.2 0.1
assign (resid   45 and name HN  )(resid   45 and name HG  )  2.4 0.6 0.5
assign (resid   22 and name HN  )(resid   20 and name CD1 )  4.0 2.2 4.0
assign (resid   21 and name HN  )(resid   20 and name CD1 )  4.0 2.2 4.0
assign (resid    2 and name HN  )(resid    2 and name HB* )  2.4 0.6 1.7
assign (resid    2 and name HN  )(resid    1 and name HB* )  2.4 0.6 1.2
assign (resid    1 and name HB* )(resid   79 and name HB* )  4.0 2.2 4.0
assign (resid   79 and name HN  )(resid   78 and name HB1 )  3.0 1.2 0.8
assign (resid   79 and name HN  )(resid   78 and name HB2 )  3.0 1.2 0.8
assign (resid   79 and name HN  )(resid    1 and name HB* )  4.0 2.2 3.0
assign (resid   61 and name HN  )(resid   58 and name CG  )  4.0 2.2 3.0
assign (resid    3 and name HN  )(resid    3 and name HG2*)  4.0 2.2 0.6
assign (resid   32 and name HN  )(resid   32 and name HB* )  2.4 0.6 1.0
assign (resid    3 and name HN  )(resid    2 and name HB* )  2.0 0.2 2.4
assign (resid   35 and name HZ  )(resid   49 and name HB* )  4.0 2.2 4.0
assign (resid   50 and name HN  )(resid   49 and name HB* )  4.0 2.2 1.5
assign (resid   50 and name HN  )(resid   12 and name HA  )  3.0 1.2 0.3
assign (resid   45 and name HN  )(resid   45 and name HA  )  2.4 0.6 0.3
assign (resid   66 and name HN  )(resid   66 and name HB* )  2.4 0.6 0.3
assign (resid   32 and name HN  )(resid   31 and name HB* )  4.0 2.2 3.0
assign (resid   16 and name HN  )(resid   20 and name HB  )  4.0 2.2 3.0
assign (resid   21 and name HN  )(resid   21 and name HG2*)  2.4 0.6 1.8
assign (resid   16 and name HN  )(resid   16 and name HG2*)  2.4 0.6 1.8
assign (resid   52 and name HN  )(resid   51 and name HB* )  2.4 0.6 0.3      
assign (resid   25 and name HN  )(resid   24 and name HB* )  2.4 0.6 1.5
assign (resid    8 and name HN  )(resid    2 and name HB* )  4.0 2.2 3.0
assign (resid   31 and name HN  )(resid   32 and name CG  )  4.0 2.2 3.0
!assign (resid   69 and name NZ  )(resid   15 and name CG  )  4.0 2.2 1.0
assign (resid   78 and name HN  )(resid   77 and name HB* )  4.0 2.2 3.0
assign (resid   69 and name NZ  )(resid   69 and name CD  )  4.0 2.2 1.5
assign (resid    8 and name HN  )(resid    8 and name HB* )  4.0 2.2 0.5
assign (resid   78 and name HN  )(resid   78 and name HB* )  2.4 0.6 1.4
assign (resid   47 and name HN  )(resid   47 and name HG* )  2.4 0.6 1.3
assign (resid   25 and name HN  )(resid   23 and name CG  )  3.0 1.2 1.7
assign (resid   73 and name HN  )(resid   73 and name HB* )  3.0 1.2 0.4
assign (resid   72 and name HN  )(resid   72 and name HB* )  3.0 1.2 0.7
assign (resid   72 and name HN  )(resid   71 and name HB1 )  3.0 1.2 0.7
assign (resid   72 and name HN  )(resid   71 and name HB2 )  3.0 2.2 0.7
!assign (resid   74 and name HN  )(resid   17 and name CE  )  4.0 2.2 3.0
assign (resid   74 and name HN  )(resid   74 and name HB* )  4.0 2.2 1.0
assign (resid   31 and name HN  )(resid   30 and name CD  )  4.0 2.2 3.0
assign (resid   40 and name HN  )(resid   41 and name HD1 )  4.0 2.2 1.0
assign (resid   40 and name HN  )(resid   41 and name HD2 )  4.0 2.2 1.0
assign (resid   41 and name CD  )(resid   52 and name HB1 )  4.0 2.2 2.0
assign (resid   74 and name HN  )(resid   73 and name HB* )  4.0 2.2 0.8
assign (resid   47 and name HN  )(resid   47 and name HA  )  2.4 0.6 0.3
assign (resid   60 and name HA  )(resid   52 and name HA  )  3.0 1.2 0.3
assign (resid    4 and name HN  )(resid    4 and name HA1 )  2.0 0.2 0.7
assign (resid    4 and name HN  )(resid    4 and name HA2 )  2.0 0.2 0.7
assign (resid    5 and name HN  )(resid    4 and name HA1 )  2.0 0.2 1.3
assign (resid    5 and name HN  )(resid    4 and name HA2 )  2.0 0.2 1.3
assign (resid    3 and name HN  )(resid    3 and name HB  )  2.0 0.2 1.6
assign (resid   21 and name HN  )(resid   21 and name HB  )  2.4 0.6 0.7
assign (resid   45 and name HN  )(resid   44 and name HA1 )  3.0 1.2 1.0
assign (resid   45 and name HN  )(resid   44 and name HA2 )  3.0 1.2 1.0
assign (resid   54 and name HN  )(resid   53 and name HA  )  3.0 1.2 0.3
assign (resid   31 and name HN  )(resid   30 and name HA  )  3.0 0.5 0.3
assign (resid   29 and name HG  )(resid   29 and name HB* )  4.0 2.2 2.0
assign (resid   73 and name HN  )(resid   72 and name HA  )  2.4 0.6 0.5
assign (resid   21 and name HN  )(resid   21 and name HA  )  1.9 0.1 0.6
assign (resid   61 and name HN  )(resid   60 and name HA  )  2.4 0.6 0.0
assign (resid   51 and name HN  )(resid   50 and name HA  )  2.4 0.6 0.3
assign (resid   66 and name HN  )(resid   66 and name HB1 )  3.0 1.2 0.7
assign (resid   66 and name HN  )(resid   66 and name HB2 )  3.0 1.2 0.7
assign (resid   25 and name HN  )(resid   24 and name CG  )  3.0 1.2 0.7
assign (resid   69 and name HN  )(resid   69 and name HB1 )  3.0 1.2 0.7
assign (resid   69 and name HN  )(resid   69 and name HB2 )  3.0 1.2 0.7
assign (resid   50 and name HN  )(resid   50 and name HA  )  2.0 0.2 1.0 
assign (resid   10 and name HN  )(resid    9 and name HA  )  3.0 1.2 0.3
assign (resid   16 and name HN  )(resid   16 and name HA  )  3.0 1.2 0.1
assign (resid   32 and name HN  )(resid   32 and name HA  )  2.4 0.6 0.3
assign (resid   47 and name HN  )(resid   46 and name HA  )  2.4 0.6 0.4
assign (resid   69 and name HN  )(resid   69 and name HA  )  3.0 1.2 0.3
assign (resid   72 and name HN  )(resid   72 and name HA  )  3.0 1.2 0.3
assign (resid   74 and name HN  )(resid   73 and name HA  )  3.0 2.2 0.6
assign (resid   14 and name HN  )(resid   13 and name HA  )  3.0 1.2 0.1
assign (resid   51 and name HN  )(resid   51 and name HA  )  3.0 1.2 1.0
assign (resid    2 and name HN  )(resid    1 and name HA  )  2.4 0.6 0.6
assign (resid   79 and name HN  )(resid   78 and name HA  )  2.4 0.6 0.9
assign (resid   32 and name HN  )(resid   31 and name HA  )  2.3 0.6 1.0
assign (resid   31 and name HN  )(resid   31 and name HA  )  2.0 0.2 1.0
assign (resid   40 and name HN  )(resid   40 and name HA  )  3.0 1.2 0.3
assign (resid   66 and name HN  )(resid   66 and name HA  )  3.0 1.2 0.2
assign (resid   52 and name HN  )(resid   51 and name HA  )  3.0 1.2 0.6
assign (resid    3 and name HN  )(resid    2 and name HA  )  2.4 0.6 0.5
assign (resid   50 and name HN  )(resid   49 and name HA  )  2.4 0.6 0.5
assign (resid   50 and name HN  )(resid   14 and name HA  )  4.0 2.2 2.0
assign (resid   61 and name HN  )(resid   61 and name HA  )  4.0 2.2 1.0
assign (resid   16 and name HN  )(resid   15 and name HA  )  2.4 0.6 0.4
assign (resid   22 and name HN  )(resid   15 and name HA  )  2.4 0.6 0.4
assign (resid   62 and name HN  )(resid   61 and name HA  )  2.4 0.6 1.0
assign (resid   72 and name HN  )(resid   71 and name HA  )  2.4 0.6 0.4
assign (resid   74 and name HN  )(resid   61 and name HA  )  3.0 1.2 1.2
assign (resid   45 and name CG  )(resid   25 and name HE3 )  4.0 2.2 4.9
assign (resid   14 and name HN  )(resid   14 and name HA  )  3.0 1.2 0.1
assign (resid   78 and name HN  )(resid   78 and name HA  )  3.0 1.2 1.3
assign (resid   72 and name HN  )(resid   71 and name CZ  )  4.0 2.2 4.0
assign (resid   66 and name HN  )(resid   64 and name HG1 )  2.4 0.6 0.2
assign (resid   54 and name HN  )(resid   61 and name HZ2 )  4.0 2.2 1.0
assign (resid   62 and name HN  )(resid   61 and name HE3 )  3.0 1.2 0.4
assign (resid   50 and name HN  )(resid   49 and name HD* )  4.0 2.2 3.5
assign (resid    9 and name HD* )(resid   76 and name CD1 )  4.0 1.0 4.0
assign (resid    9 and name CZ  )(resid   76 and name CD1 )  4.0 1.0 3.0
assign (resid    9 and name HD* )(resid   76 and name HG2*)  4.0 2.2 4.0
assign (resid    9 and name CZ  )(resid   76 and name HG2*)  4.0 2.2 4.0
assign (resid    9 and name HD* )(resid   11 and name HN  )  4.0 2.2 4.0
assign (resid   72 and name HN  )(resid   61 and name HE3 )  4.0 2.2 2.0
assign (resid   73 and name HN  )(resid   73 and name HD* )  3.0 1.2 1.7
assign (resid   69 and name NZ  )(resid   71 and name HN  )  4.0 2.2 2.3
assign (resid   14 and name HN  )(resid   15 and name HN  )  2.4 0.6 1.0
assign (resid   16 and name HN  )(resid   20 and name HN  )  4.0 2.2 1.0
assign (resid   31 and name HN  )(resid   32 and name HE  )  3.0 1.2 0.3
assign (resid   74 and name HN  )(resid   73 and name CG  )  4.0 2.2 4.0
assign (resid   40 and name HN  )(resid   39 and name HN  )  2.4 0.6 0.3
assign (resid   54 and name HN  )(resid   55 and name HN  )  2.4 0.6 1.2
assign (resid   66 and name HN  )(resid   65 and name HN  )  4.0 2.2 1.0
assign (resid    8 and name HN  )(resid    9 and name HN  )  4.0 2.2 1.2
assign (resid   69 and name HN  )(resid   70 and name HN  )  2.4 0.6 0.5
assign (resid   45 and name HN  )(resid   44 and name HN  )  3.0 1.2 0.3
assign (resid   61 and name HN  )(resid   61 and name HD1 )  3.0 1.2 0.3
assign (resid   62 and name HN  )(resid   72 and name HN  )  3.0 1.2 0.7
assign (resid   31 and name HD2 )(resid   31 and name HE1 )  4.0 0.5 0.1
assign (resid   31 and name HD2 )(resid   65 and name HG2*)  4.0 2.2 3.5 !320
assign (resid   31 and name HD2 )(resid   23 and name HG* )  4.0 2.2 3.0 !320
assign (resid   31 and name HD2 )(resid   70 and name HD* )  4.0 2.2 3.0 !320
assign (resid   31 and name HD2 )(resid   63 and name HB* )  4.0 2.2 3.0 !320
assign (resid   31 and name HD2 )(resid   32 and name HB* )  4.0 2.2 2.0 !320
assign (resid   27 and name HN  )(resid   26 and name HN  )  2.4 0.6 0.9
assign (resid   19 and name HN  )(resid   20 and name HN  )  3.0 1.2 0.8
assign (resid   19 and name HN  )(resid   18 and name HN  )  3.0 1.2 0.8
assign (resid   34 and name HN  )(resid   34 and name CD  )  2.4 0.6 0.5
assign (resid   34 and name HN  )(resid   35 and name HN  )  2.4 0.6 0.3
assign (resid   25 and name HE3 )(resid   24 and name HN  )  4.0 2.2 1.0
assign (resid   70 and name HN  )(resid   64 and name HG1 )  4.0 2.2 0.3
assign (resid   64 and name HN  )(resid   64 and name HG1 )  3.0 1.2 1.0
assign (resid   40 and name HE1 )(resid   35 and name HD* )  4.0 2.2 4.0
assign (resid   61 and name HD1 )(resid   73 and name CZ  )  4.0 2.2 2.8
assign (resid   52 and name HD21)(resid   52 and name HD22)  1.0 0.5 0.7
assign (resid   18 and name HD21)(resid   18 and name HD22)  1.0 0.0 0.7
assign (resid   49 and name HN  )(resid   48 and name HN  )  3.0 1.2 0.3
assign (resid   40 and name HD2 )(resid   35 and name HA  )  4.0 2.2 2.5
assign (resid   40 and name HD2 )(resid   40 and name HE1 )  4.0 2.2 2.0
assign (resid   48 and name HD21)(resid   48 and name HD22)  3.0 1.2 0.3
assign (resid    8 and name HD21)(resid    8 and name HD22)  1.0 0.0 0.7
assign (resid   55 and name HD21)(resid   55 and name HD22)  1.0 0.0 0.7
assign (resid   35 and name HD* )(resid   61 and name HZ2 )  4.0 2.2 4.0
assign (resid   31 and name HD2 )(resid   64 and name HG1 )  4.0 2.2 2.0
assign (resid   77 and name HN  )(resid   76 and name HA  )  2.0 0.2 0.4
assign (resid   31 and name HD2 )(resid   67 and name CD  )  4.0 2.2 1.3
assign (resid   27 and name HG  )(resid   27 and name HB* )  4.0 2.2 3.0
assign (resid   52 and name ND2 )(resid   55 and name HA  )  4.0 2.2 2.0
assign (resid   19 and name HN  )(resid   19 and name HA1 )  2.0 0.2 0.6
assign (resid   19 and name HN  )(resid   19 and name HA2 )  2.0 0.2 0.6
assign (resid   27 and name HN  )(resid   27 and name HB* )  4.0 2.2 0.4
assign (resid   76 and name HN  )(resid   76 and name HA  )  3.0 1.2 0.3
assign (resid   76 and name HN  )(resid   76 and name HG2*)  4.0 2.2 0.2
assign (resid   27 and name HN  )(resid   27 and name HA  )  3.0 1.2 0.6
assign (resid   63 and name HN  )(resid   62 and name HA  )  2.4 0.6 0.3
assign (resid   44 and name HN  )(resid   43 and name HA  )  2.4 0.6 0.3
assign (resid   61 and name HD1 )(resid   60 and name HA  )  3.0 1.2 1.1
assign (resid   36 and name HN  )(resid   35 and name HA  )  3.0 1.2 1.0
assign (resid   76 and name HN  )(resid   75 and name HA  )  2.4 0.6 0.5
assign (resid   19 and name HN  )(resid   18 and name HA  )  3.0 1.2 0.5
assign (resid    1 and name N   )(resid    1 and name HA  )  3.0 1.2 1.8
assign (resid   36 and name HN  )(resid   36 and name HA  )  3.0 1.2 0.8
assign (resid   63 and name HN  )(resid   63 and name HA  )  3.0 1.2 1.0
assign (resid   61 and name HD1 )(resid   52 and name HA  )  2.4 0.6 0.3
assign (resid   64 and name HN  )(resid   63 and name HA  )  2.4 0.6 0.3
assign (resid   25 and name HD1 )(resid   45 and name HD1*)  4.0 2.2 3.5 !320
assign (resid   25 and name HD1 )(resid   45 and name HD2*)  4.0 2.2 3.5 !320
assign (resid   25 and name HZ2 )(resid   45 and name CG  )  4.0 2.2 4.9
assign (resid   25 and name HZ2 )(resid   62 and name HA  )  4.0 2.2 1.0
assign (resid   46 and name HN  )(resid   46 and name HA  )  2.0 0.2 0.7
assign (resid   38 and name HN  )(resid   38 and name HA  )  2.5 0.7 0.5
assign (resid   38 and name HN  )(resid   37 and name HA  )  3.0 1.2 0.6
assign (resid   31 and name HE1 )(resid   67 and name HA  )  3.0 1.2 0.3
assign (resid   26 and name HN  )(resid   26 and name HB1 )  3.0 1.2 0.8
assign (resid   26 and name HN  )(resid   26 and name HB2 )  3.0 1.2 0.8
assign (resid    7 and name HN  )(resid    7 and name HA  )  2.4 0.6 0.3
assign (resid   59 and name HN  )(resid   58 and name HA  )  3.0 1.2 1.0
assign (resid   55 and name HN  )(resid   55 and name HA  )  2.4 0.6 0.3
assign (resid   20 and name HN  )(resid   19 and name HA* )  3.0 1.2 1.1
assign (resid   39 and name HN  )(resid   39 and name HA  )  2.4 0.6 0.3
assign (resid   20 and name HN  )(resid   20 and name HA  )  4.0 2.2 2.0
assign (resid    5 and name HD21)(resid   55 and name HA  )  4.0 2.2 3.5
assign (resid   73 and name CG  )(resid   75 and name HA  )  4.0 2.2 4.0
assign (resid   24 and name HN  )(resid   24 and name HA  )  3.0 1.2 0.8
assign (resid   73 and name CG  )(resid   59 and name CA  )  3.0 1.2 0.7
assign (resid   61 and name HE3 )(resid   61 and name HB2 )  3.0 1.2 0.9
assign (resid   65 and name HN  )(resid   64 and name HA  )  2.4 0.6 1.0
assign (resid   49 and name HN  )(resid   49 and name HA  )  2.0 0.2 0.7
assign (resid   40 and name HD2 )(resid   40 and name HA  )  3.0 1.2 1.0
assign (resid    9 and name HD* )(resid    2 and name HA  )  2.4 0.6 3.3
assign (resid   15 and name HN  )(resid   15 and name HA  )  3.0 1.2 0.1
assign (resid   71 and name HN  )(resid   71 and name HA  )  2.0 0.2 0.7
assign (resid   23 and name HE21)(resid   23 and name HE22)  1.0 0.0 0.7
assign (resid   52 and name ND2 )(resid    5 and name ND2 )  4.0 2.2 4.0
assign (resid   71 and name HN  )(resid   71 and name HD* )  4.0 2.2 3.0
assign (resid    5 and name HD21)(resid    5 and name HD22)  1.0 0.0 0.7
assign (resid   61 and name HE3 )(resid   71 and name HA  )  4.0 2.2 2.0
assign (resid   49 and name HD* )(resid   49 and name HA  )  2.4 0.6 2.4
assign (resid    9 and name HD* )(resid   10 and name HB* )  4.0 2.2 5.0
assign (resid    9 and name HD* )(resid    8 and name HA  )  4.0 2.2 4.0
assign (resid   49 and name HD* )(resid   14 and name HB1 )  4.0 2.2 4.0
assign (resid   49 and name HD* )(resid   14 and name HB2 )  4.0 2.2 4.0
assign (resid   49 and name HD* )(resid   12 and name HB  )  4.0 2.2 4.0
assign (resid   49 and name CZ  )(resid   12 and name HB  )  3.0 1.2 1.3
assign (resid   35 and name HD* )(resid   43 and name HA  )  4.0 2.2 4.0
assign (resid   64 and name HG1 )(resid   64 and name HB  )  3.0 1.2 0.3
assign (resid   31 and name HN  )(resid   23 and name NE2 )  4.0 2.2 3.0
assign (resid   15 and name HN  )(resid   14 and name HA  )  3.0 1.2 0.9
assign (resid   26 and name HN  )(resid   26 and name HA  )  4.0 2.2 2.0
assign (resid   55 and name HN  )(resid   54 and name HA  )  3.0 1.2 1.0
assign (resid    9 and name HN  )(resid    9 and name HA  )  3.0 1.2 0.1
assign (resid   25 and name HE3 )(resid   25 and name HB* )  4.0 2.2 3.0
assign (resid   63 and name HN  )(resid   62 and name HB* )  4.0 2.2 0.1
assign (resid   48 and name HN  )(resid   47 and name HA  )  3.0 1.2 0.3
assign (resid   25 and name HD1 )(resid   25 and name HB1 )  3.0 1.2 0.4
assign (resid   25 and name HD1 )(resid   25 and name HB2 )  3.0 1.2 0.4
assign (resid   49 and name HD* )(resid   12 and name HA  )  4.0 2.2 4.0
assign (resid   49 and name CZ  )(resid   12 and name HA  )  4.0 2.2 4.0
assign (resid   55 and name ND2 )(resid   55 and name HB* )  3.0 1.2 2.8
assign (resid   64 and name HG1 )(resid   66 and name HB1 )  4.0 2.2 0.2
assign (resid   35 and name HD* )(resid   35 and name HB1 )  3.0 1.2 1.0
assign (resid   35 and name HD* )(resid   35 and name HB2 )  3.0 1.2 1.0
assign (resid   46 and name HN  )(resid   45 and name HA  )  2.4 0.6 0.6
assign (resid    9 and name HN  )(resid    9 and name HB* )  2.4 0.6 2.0
assign (resid   52 and name ND2 )(resid   51 and name CD  )  4.0 2.2 5.0
assign (resid   61 and name HD1 )(resid   62 and name HB* )  4.0 2.2 2.0
assign (resid   54 and name HB* )(resid   52 and name HB* )  4.0 2.2 4.0
assign (resid   61 and name HD1 )(resid   61 and name HB* )  4.0 2.2 1.2
assign (resid    1 and name N   )(resid    1 and name HB* )  4.0 2.2 2.0
assign (resid   29 and name HN  )(resid   26 and name HB* )  4.0 2.2 2.0
assign (resid   29 and name HN  )(resid   28 and name HG2*)  4.0 2.2 2.5
assign (resid   14 and name HA  )(resid   49 and name HA  )  4.0 2.2 2.0
assign (resid   63 and name HN  )(resid   63 and name HB* )  3.0 1.2 0.8
assign (resid    8 and name HD2*)(resid    8 and name HB* )  4.0 2.2 0.5
assign (resid   49 and name HN  )(resid   49 and name HB1 )  2.4 0.6 0.6
assign (resid   49 and name HN  )(resid   49 and name HB2 )  2.4 0.6 0.6
assign (resid   40 and name HD2 )(resid   40 and name HB1 )  3.0 1.2 0.5
assign (resid   40 and name HD2 )(resid   40 and name HB2 )  3.0 1.2 0.5
assign (resid   15 and name HN  )(resid   22 and name HB* )  4.0 2.2 3.0
assign (resid   18 and name HN  )(resid   18 and name HB* )  2.4 0.6 1.3
assign (resid   49 and name HD* )(resid   49 and name HB2 )  3.0 1.2 0.2
assign (resid   49 and name HD* )(resid   49 and name HB1 )  3.0 1.2 0.2
assign (resid   61 and name HZ2 )(resid   53 and name CD  )  3.0 1.2 1.3
assign (resid   18 and name ND2 )(resid   18 and name HB* )  4.0 2.2 1.6
assign (resid   25 and name HZ3 )(resid   35 and name HB* )  4.0 2.2 3.0
assign (resid   73 and name CZ  )(resid   73 and name HB* )  4.0 2.2 5.0
assign (resid   24 and name HN  )(resid   24 and name CD  )  4.0 2.2 2.0
assign (resid   23 and name NE2 )(resid   23 and name CG  )  4.0 2.2 4.0
assign (resid   20 and name HN  )(resid   72 and name HB* )  4.0 2.2 4.0
!assign (resid   35 and name HZ  )(resid   54 and name HB* )  3.0 1.2 1.4
assign (resid   35 and name CZ  )(resid   53 and name CG  )  4.0 2.2 5.0
assign (resid   23 and name HE2*)(resid   23 and name HB1 )  3.0 1.2 1.0
assign (resid   23 and name HE2*)(resid   23 and name HB2 )  3.0 1.2 1.0
assign (resid   55 and name HN  )(resid   55 and name HB* )  3.0 1.2 1.3
assign (resid   35 and name HZ  )(resid   40 and name HB* )  4.0 2.2 2.0
assign (resid   48 and name ND2 )(resid   21 and name HG2*)  4.0 2.2 4.0
assign (resid   48 and name ND2 )(resid   48 and name HB* )  3.0 1.2 2.7
assign (resid   64 and name HN  )(resid   63 and name HB* )  3.0 1.2 1.8
assign (resid   18 and name HD21)(resid   18 and name HB2 )  3.0 1.2 0.9
assign (resid   18 and name HD22)(resid   18 and name HB2 )  3.0 2.2 0.9
!assign (resid   31 and name HD2 )(resid   63 and name HB* )  4.0 2.2 3.0
assign (resid   77 and name HN  )(resid   77 and name HB* )  4.0 2.2 2.0
assign (resid   36 and name HN  )(resid   37 and name CG  )  4.0 2.2 3.0
assign (resid   48 and name HN  )(resid   46 and name HG2 )  3.0 1.2 0.3
assign (resid   48 and name HN  )(resid   46 and name HG1 )  3.0 1.2 0.3
assign (resid   46 and name HN  )(resid   46 and name HG* )  4.0 2.2 2.0
!assign (resid   27 and name HN  )(resid   24 and name CG  )  2.4 0.6 2.2
assign (resid   34 and name HN  )(resid   34 and name CG  )  4.0 2.2 1.0
assign (resid   76 and name HN  )(resid   76 and name HB  )  3.0 1.2 0.3
assign (resid   70 and name HN  )(resid   70 and name HB* )  2.4 0.6 1.0
assign (resid   48 and name HN  )(resid   47 and name HB* )  2.4 0.6 1.5
assign (resid   38 and name HN  )(resid   38 and name HB* )  2.0 0.2 0.9
assign (resid   25 and name HZ2 )(resid   45 and name HB* )  4.0 2.2 3.0
assign (resid   31 and name HE1 )(resid   32 and name CG  )  4.0 2.2 4.0
assign (resid   20 and name HN  )(resid   20 and name HB  )  2.4 0.6 0.5
assign (resid   24 and name HN  )(resid   24 and name HB1 )  3.0 1.2 0.8
assign (resid   24 and name HN  )(resid   24 and name HB2 )  3.0 1.2 0.8
assign (resid   25 and name HZ3 )(resid   23 and name HB* )  4.0 2.2 3.0
assign (resid   49 and name HD* )(resid   46 and name HB* )  3.0 1.2 1.5
assign (resid   52 and name ND2 )(resid   52 and name HB* )  4.0 2.2 1.1
assign (resid   49 and name CZ  )(resid   46 and name HB* )  4.0 2.2 2.0
assign (resid   58 and name CG  )(resid   58 and name NE2 )  4.0 2.2 2.0
assign (resid   16 and name HG1 )(resid   20 and name HB  )  4.0 2.2 0.0
assign (resid   64 and name HG1 )(resid   70 and name HB* )  4.0 2.2 1.0
assign (resid   35 and name HD* )(resid   34 and name CG  )  4.0 2.2 5.0
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assign (resid   73 and name CZ  )(resid   17 and name HB* )  2.4 0.6 3.3
assign (resid    5 and name ND2 )(resid    2 and name HB1 )  3.0 1.2 1.0
assign (resid    5 and name ND2 )(resid    2 and name HB2 )  3.0 1.2 1.0
assign (resid   73 and name CG  )(resid   17 and name CD  )  4.0 2.2 4.0
assign (resid   51 and name HB* )(resid   45 and name CG  )  4.0 2.2 5.0
assign (resid   35 and name CZ  )(resid   37 and name CG  )  4.0 2.2 4.0
assign (resid   15 and name HN  )(resid   15 and name HG* )  4.0 2.2 1.0
assign (resid   20 and name HN  )(resid   20 and name HG1*)  2.0 0.2 0.8
assign (resid   39 and name HN  )(resid   38 and name HB* )  3.0 1.2 0.7
assign (resid   49 and name HN  )(resid   47 and name HB* )  4.0 2.2 3.0
assign (resid   39 and name HN  )(resid   39 and name HG2*)  3.0 1.2 0.7
assign (resid   65 and name HN  )(resid   65 and name HG2*)  2.4 0.6 1.8
assign (resid   64 and name HN  )(resid   70 and name HG* )  4.0 2.2 2.0
assign (resid   40 and name HE1 )(resid   39 and name HG2*)  4.0 2.2 1.5
assign (resid   77 and name HN  )(resid   77 and name HD1*)  4.0 2.2 3.0
assign (resid   77 and name HN  )(resid   77 and name HD2*)  4.0 2.2 3.0
assign (resid   77 and name HN  )(resid   76 and name HG2*)  3.0 1.2 2.3
assign (resid   25 and name HE3 )(resid   45 and name HD1*)  4.0 2.2 2.5
assign (resid   25 and name HE3 )(resid   45 and name HD2*)  4.0 2.2 2.5
assign (resid   44 and name HN  )(resid   45 and name CG  )  4.0 2.2 3.1
assign (resid   76 and name HN  )(resid   77 and name CD2 )  4.0 2.2 3.0
assign (resid   20 and name HN  )(resid   20 and name CD1 )  4.0 2.2 4.8
assign (resid   61 and name HZ2 )(resid   45 and name HG  )  2.4 0.6 0.6
assign (resid   49 and name CZ  )(resid   12 and name HG2*)  4.0 2.2 6.0
assign (resid   49 and name CZ  )(resid   47 and name HB* )  4.0 2.2 3.4
assign (resid   35 and name HD* )(resid   45 and name HG  )  2.4 0.6 2.6
assign (resid   63 and name HA  )(resid   64 and name HG2*)  4.0 2.2 1.2
assign (resid   64 and name HA  )(resid   64 and name HG2*)  3.0 1.2 2.2
assign (resid    1 and name HA  )(resid   76 and name HG2*)  2.1 0.3 3.1
assign (resid   36 and name HA  )(resid   45 and name HB* )  4.0 2.2 0.4
assign (resid   43 and name HA  )(resid   45 and name HB* )  4.0 2.2 3.0
assign (resid   76 and name HA  )(resid   76 and name HD1*)  4.0 2.2 0.3
assign (resid   12 and name HB  )(resid   76 and name HG11)  3.0 1.2 0.3
assign (resid   12 and name HB  )(resid   76 and name HG12)  3.0 1.2 0.3
assign (resid   12 and name HB  )(resid   12 and name HG2*)  3.0 1.2 1.8
assign (resid   76 and name HA  )(resid   76 and name HG2*)  2.4 0.6 0.9
assign (resid   20 and name HA  )(resid   20 and name CD1 )  2.4 0.6 1.8
assign (resid   76 and name HA  )(resid   76 and name HG11)  3.0 1.2 0.3
assign (resid   76 and name HA  )(resid   76 and name HG12)  3.0 1.2 0.3
assign (resid   64 and name HB  )(resid   64 and name HG2*)  3.0 1.2 0.3
assign (resid   52 and name HA  )(resid   60 and name HA  )  4.0 2.2 2.0
assign (resid   65 and name HA  )(resid   65 and name HG2*)  3.0 1.2 0.3
assign (resid   29 and name HB* )(resid   28 and name HG2*)  3.0 1.2 1.8
assign (resid   51 and name HA  )(resid   51 and name HB* )  4.0 2.2 0.7
assign (resid   15 and name HA  )(resid   16 and name HG2*)  4.0 2.2 3.5
assign (resid    5 and name HD2*)(resid    5 and name HB1 )  3.0 1.2 0.3
assign (resid    5 and name HD2*)(resid    5 and name HB2 )  3.0 1.2 0.3
assign (resid   23 and name HE2*)(resid   23 and name HB* )  3.0 1.2 1.0
assign (resid   15 and name HA  )(resid   21 and name HG2*)  3.0 1.2 2.4
assign (resid    2 and name HA  )(resid    2 and name HB* )  3.0 1.2 1.0
assign (resid   52 and name HA  )(resid   53 and name HD1 )  2.4 0.6 0.4
assign (resid   52 and name HA  )(resid   53 and name HD2 )  2.4 0.6 0.4
assign (resid   63 and name HA  )(resid   71 and name HB1 )  2.4 0.6 0.4
assign (resid   63 and name HA  )(resid   71 and name HB2 )  2.4 0.6 0.6
assign (resid    1 and name HA  )(resid    1 and name HB* )  3.0 1.2 1.4
assign (resid   36 and name HA  )(resid   37 and name HD1 )  3.0 1.2 0.7
assign (resid   36 and name HA  )(resid   37 and name HD2 )  3.0 1.2 0.7
assign (resid   40 and name HA  )(resid   41 and name HD1 )  2.4 0.6 0.4
assign (resid   40 and name HA  )(resid   41 and name HD2 )  2.4 0.6 0.4
assign (resid   17 and name HA  )(resid   17 and name HB* )  2.0 0.2 0.7
assign (resid   28 and name HB  )(resid   28 and name HG2*)  3.0 1.2 1.8
assign (resid   20 and name HA  )(resid   20 and name HB  )  2.0 0.2 0.8
assign (resid   43 and name HA  )(resid   51 and name CG  )  4.0 2.2 2.0
assign (resid   23 and name HA  )(resid   23 and name HG* )  3.0 1.2 0.6
assign (resid   67 and name HD*  )(resid   66 and name HB* )  3.0 1.2 2.3 !320
!assign (resid   53 and name HA  )(resid   52 and name HB2 )  2.4 0.6 2.0 !320
assign (resid   22 and name HA  )(resid   64 and name HB  )  4.0 2.2 2.0
assign (resid   29 and name HA  )(resid   28 and name HG2*)  3.0 1.2 3.5
assign (resid   74 and name HA  )(resid   75 and name HB* )  4.0 2.2 3.0
assign (resid   32 and name HA  )(resid   33 and name HD1 )  2.0 0.2 0.5
assign (resid   32 and name HA  )(resid   33 and name HD2 )  2.0 0.2 0.5
assign (resid   67 and name CD  )(resid   31 and name HB* )  4.0 2.2 4.0
assign (resid   66 and name HA  )(resid   67 and name HD1 )  2.4 0.6 0.1
assign (resid   66 and name HA  )(resid   67 and name HD2 )  2.4 0.6 0.1
assign (resid   15 and name HA  )(resid   21 and name HA  )  2.4 0.6 0.5
assign (resid   23 and name NE2 )(resid   67 and name HD1 )  4.0 2.2 4.0
assign (resid   23 and name NE2 )(resid   67 and name HD2 )  4.0 2.2 4.0
assign (resid    5 and name HD22)(resid   55 and name HA  )  4.0 2.2 3.0
assign (resid   71 and name CG  )(resid   72 and name HA  )  4.0 2.2 4.0
assign (resid   71 and name CG  )(resid   71 and name HA  )  4.0 2.2 4.0
assign (resid   64 and name HA  )(resid   64 and name HB  )  2.4 0.6 0.3
assign (resid   65 and name HB  )(resid   65 and name HA  )  3.0 1.2 1.0
assign (resid   76 and name HB  )(resid   76 and name HD1*)  4.0 2.2 1.0
assign (resid   45 and name HB* )(resid   45 and name HD* )  2.0 0.2 0.7
assign (resid   60 and name HB* )(resid   76 and name CD1 )  4.0 2.2 2.4
assign (resid   75 and name HB* )(resid   76 and name CD1 )  4.0 2.2 5.0
assign (resid   79 and name HB* )(resid   76 and name CD1 )  4.0 2.2 5.0
assign (resid   70 and name HA  )(resid   70 and name HB1 )  3.0 1.2 0.4
assign (resid   70 and name HA  )(resid   70 and name HB2 )  3.0 1.2 0.4
assign (resid   74 and name HB* )(resid   76 and name CD1 )  4.0 2.2 4.5
!assign (resid    7 and name CE  )(resid   76 and name CD1 )  4.0 2.2 2.8
!assign (resid   17 and name CE  )(resid   45 and name CG  )  4.0 2.2 1.3
assign (resid   51 and name CD  )(resid   76 and name HG2*)  4.0 2.2 4.5
assign (resid   12 and name HA  )(resid   12 and name HG2*)  3.0 1.2 2.3
assign (resid   37 and name CD  )(resid   45 and name CG  )  4.0 2.2 4.5
assign (resid   60 and name CD  )(resid   76 and name CD1 )  4.0 2.2 2.6
assign (resid   45 and name HA  )(resid   45 and name HD1*)  3.0 1.2 0.6
assign (resid   45 and name HA  )(resid   45 and name HD2*)  3.0 1.2 0.6
assign (resid   73 and name HB* )(resid   76 and name CD1 )  4.0 2.2 4.5
assign (resid   51 and name CG  )(resid   45 and name CG  )  4.0 2.2 3.3
assign (resid   53 and name HD1 )(resid   45 and name CD1 )  4.0 2.2 1.8
assign (resid   53 and name HD2 )(resid   45 and name CD1 )  4.0 2.2 1.8
assign (resid   53 and name HD1 )(resid   45 and name CD2 )  4.0 2.2 1.8
assign (resid   53 and name HD2 )(resid   45 and name CD2 )  4.0 2.2 1.8
!K1/ACA NOES
assign (resid   35 and name  HE*)(resid   80 and name  HA*)  3.0 1.2 2.3
assign (resid   61 and name  HE3)(resid   80 and name  HA*)  3.0 1.2 0.3
assign (resid   35 and name  HD*)(resid   80 and name  HA*)  3.0 1.2 2.3
assign (resid   61 and name  HH2)(resid   80 and name  HB*)  3.0 1.2 1.8
assign (resid   61 and name  HD1)(resid   80 and name  HB*)  4.0 2.2 3.0
assign (resid   35 and name  HD*)(resid   80 and name  HB*)  3.0 1.2 3.3
assign (resid   35 and name  HD*)(resid   80 and name  HG*)  3.0 1.2 3.3
assign (resid   70 and name  HH*)(resid   80 and name  C  )  3.0 1.2 2.9
assign (resid   34 and name  HH*)(resid   80 and name  C  )  4.0 2.2 4.9
assign (resid   54 and name  OD*)(resid   80 and name  NZ )  3.0 1.2 2.8
assign (resid   56 and name  OD*)(resid   80 and name  NZ )  3.0 1.2 2.8

  Entry H atom name         Submitted Coord H atom name
    1   1H    CYS   1           HT1      CYS   1  -8.326   1.740   2.217
    2   2H    CYS   1           HT3      CYS   1  -9.817   2.492   1.910
    3   3H    CYS   1           HT2      CYS   1  -8.977   2.829   3.347
    4    HA   CYS   1           HA       CYS   1  -9.383   0.741   4.249
    5   1HB   CYS   1           HB2      CYS   1 -11.360   2.170   4.326
    6   2HB   CYS   1           HB1      CYS   1 -11.788   1.748   2.693
    7    H    LYS   2           HN       LYS   2 -10.853  -1.288   3.828
    8    HA   LYS   2           HA       LYS   2  -9.762  -2.585   1.349
    9   1HB   LYS   2           HB2      LYS   2 -10.596  -4.672   2.678
   10   2HB   LYS   2           HB1      LYS   2  -9.200  -3.814   3.333
   11   1HG   LYS   2           HG2      LYS   2 -10.382  -2.985   5.130
   12   2HG   LYS   2           HG1      LYS   2 -11.868  -2.813   4.203
   13   1HD   LYS   2           HD2      LYS   2 -12.206  -5.260   4.275
   14   2HD   LYS   2           HD1      LYS   2 -10.710  -5.445   5.183
   15   1HE   LYS   2           HE2      LYS   2 -12.311  -5.409   6.895
   16   2HE   LYS   2           HE1      LYS   2 -11.810  -3.724   6.835
   17   1HZ   LYS   2           HZ2      LYS   2 -13.848  -4.063   4.971
   18   2HZ   LYS   2           HZ1      LYS   2 -14.359  -4.806   6.410
   19   3HZ   LYS   2           HZ3      LYS   2 -13.888  -3.174   6.417
   20    H    THR   3           HN       THR   3 -11.503  -1.545   0.052
   21    HA   THR   3           HA       THR   3 -14.255  -2.413   0.590
   22    HB   THR   3           HB       THR   3 -13.376  -1.437  -2.159
   23    HG1  THR   3           HG1      THR   3 -13.716   0.386  -0.064
   24   1HG2  THR   3          HG21      THR   3 -15.543  -0.542  -0.170
   25   2HG2  THR   3          HG23      THR   3 -15.397   0.013  -1.835
   26   3HG2  THR   3          HG22      THR   3 -15.834  -1.660  -1.500
   27    H    GLY   4           HN       GLY   4 -12.361  -4.361   0.544
   28   1HA   GLY   4           HA2      GLY   4 -13.125  -6.612  -0.284
   29   2HA   GLY   4           HA1      GLY   4 -12.800  -5.908  -1.865
   30    H    ASN   5           HN       ASN   5 -11.416  -7.586   0.672
   31    HA   ASN   5           HA       ASN   5  -8.731  -6.500   0.381
   32   1HB   ASN   5           HB2      ASN   5 -10.086  -8.584   2.044
   33   2HB   ASN   5           HB1      ASN   5  -8.424  -8.981   1.625
   34   1HD2  ASN   5          HD22      ASN   5  -7.803  -7.061   4.606
   35   2HD2  ASN   5          HD21      ASN   5  -8.104  -8.641   4.059
   36    H    GLY   6           HN       GLY   6  -9.275  -6.744  -1.922
   37   1HA   GLY   6           HA2      GLY   6  -7.827  -7.751  -3.685
   38   2HA   GLY   6           HA1      GLY   6  -8.092  -9.313  -2.922
   39    H    LYS   7           HN       LYS   7 -10.362  -6.702  -3.746
   40    HA   LYS   7           HA       LYS   7 -11.564  -8.345  -5.807
   41   1HB   LYS   7           HB2      LYS   7 -12.494  -8.851  -3.341
   42   2HB   LYS   7           HB1      LYS   7 -13.452  -7.411  -3.664
   43   1HG   LYS   7           HG2      LYS   7 -13.912  -8.628  -5.977
   44   2HG   LYS   7           HG1      LYS   7 -13.500 -10.070  -5.056
   45   1HD   LYS   7           HD2      LYS   7 -15.166  -8.974  -3.280
   46   2HD   LYS   7           HD1      LYS   7 -15.817  -8.202  -4.721
   47   1HE   LYS   7           HE2      LYS   7 -17.047 -10.189  -4.675
   48   2HE   LYS   7           HE1      LYS   7 -15.709 -10.639  -5.724
   49   1HZ   LYS   7           HZ1      LYS   7 -14.591 -11.369  -3.554
   50   2HZ   LYS   7           HZ3      LYS   7 -16.160 -11.343  -2.902
   51   3HZ   LYS   7           HZ2      LYS   7 -15.803 -12.358  -4.217
   52    H    ASN   8           HN       ASN   8 -12.129  -5.439  -3.780
   53    HA   ASN   8           HA       ASN   8 -12.457  -3.915  -6.312
   54   1HB   ASN   8           HB2      ASN   8 -14.609  -4.322  -4.207
   55   2HB   ASN   8           HB1      ASN   8 -14.599  -2.865  -5.197
   56   1HD2  ASN   8          HD22      ASN   8 -15.302  -4.670  -8.246
   57   2HD2  ASN   8          HD21      ASN   8 -14.443  -3.328  -7.663
   58    H    TYR   9           HN       TYR   9 -12.013  -1.747  -6.149
   59    HA   TYR   9           HA       TYR   9 -11.867  -0.274  -3.700
   60   1HB   TYR   9           HB2      TYR   9  -9.142  -0.221  -4.087
   61   2HB   TYR   9           HB1      TYR   9  -9.933  -1.280  -2.922
   62    HD1  TYR   9           HD2      TYR   9  -9.282  -1.225  -6.617
   63    HD2  TYR   9           HD1      TYR   9  -9.331  -3.534  -3.045
   64    HE1  TYR   9           HE2      TYR   9  -8.510  -3.184  -7.872
   65    HE2  TYR   9           HE1      TYR   9  -8.569  -5.491  -4.300
   66    HH   TYR   9           HH       TYR   9  -8.669  -6.290  -6.711
   67    H    ARG  10           HN       ARG  10 -10.262   1.699  -4.032
   68    HA   ARG  10           HA       ARG  10 -10.182   2.489  -6.899
   69   1HB   ARG  10           HB2      ARG  10 -11.587   4.027  -4.656
   70   2HB   ARG  10           HB1      ARG  10 -11.221   4.731  -6.224
   71   1HG   ARG  10           HG2      ARG  10 -13.319   3.965  -6.750
   72   2HG   ARG  10           HG1      ARG  10 -12.477   2.448  -7.023
   73   1HD   ARG  10           HD2      ARG  10 -12.863   2.080  -4.444
   74   2HD   ARG  10           HD1      ARG  10 -14.126   3.291  -4.655
   75    HE   ARG  10           HE       ARG  10 -14.215   0.555  -5.636
   76   1HH1  ARG  10          HH21      ARG  10 -14.464   2.793  -7.820
   77   2HH1  ARG  10          HH22      ARG  10 -16.187   2.853  -7.983
   78   1HH2  ARG  10          HH11      ARG  10 -16.731   1.024  -5.043
   79   2HH2  ARG  10          HH12      ARG  10 -17.505   1.825  -6.369
   80    H    GLY  11           HN       GLY  11  -9.590   3.797  -3.618
   81   1HA   GLY  11           HA2      GLY  11  -7.463   5.534  -4.468
   82   2HA   GLY  11           HA1      GLY  11  -7.747   5.042  -2.812
   83    H    THR  12           HN       THR  12  -7.438   2.364  -4.851
   84    HA   THR  12           HA       THR  12  -4.884   1.623  -3.613
   85    HB   THR  12           HB       THR  12  -6.654  -0.078  -4.252
   86    HG1  THR  12           HG1      THR  12  -4.250  -0.258  -5.717
   87   1HG2  THR  12          HG21      THR  12  -7.102   1.132  -6.566
   88   2HG2  THR  12          HG23      THR  12  -5.632   0.321  -7.094
   89   3HG2  THR  12          HG22      THR  12  -7.020  -0.626  -6.580
   90    H    MET  13           HN       MET  13  -5.710   3.578  -6.185
   91    HA   MET  13           HA       MET  13  -3.977   2.974  -8.243
   92   1HB   MET  13           HB2      MET  13  -4.680   5.609  -6.931
   93   2HB   MET  13           HB1      MET  13  -3.583   5.565  -8.306
   94   1HG   MET  13           HG2      MET  13  -5.218   4.961  -9.777
   95   2HG   MET  13           HG1      MET  13  -6.078   4.007  -8.598
   96   1HE   MET  13           HE3      MET  13  -8.377   4.411  -8.896
   97   2HE   MET  13           HE2      MET  13  -9.094   5.926  -9.444
   98   3HE   MET  13           HE1      MET  13  -7.915   5.091 -10.456
   99    H    SER  14           HN       SER  14  -3.083   5.298  -5.888
  100    HA   SER  14           HA       SER  14  -0.833   3.989  -4.821
  101   1HB   SER  14           HB2      SER  14   0.898   5.446  -6.180
  102   2HB   SER  14           HB1      SER  14   0.226   3.992  -6.931
  103    HG   SER  14           HG       SER  14  -0.927   5.185  -8.239
  104    H    LYS  15           HN       LYS  15  -2.473   5.338  -3.483
  105    HA   LYS  15           HA       LYS  15  -1.020   7.817  -2.718
  106   1HB   LYS  15           HB2      LYS  15  -3.995   7.879  -2.433
  107   2HB   LYS  15           HB1      LYS  15  -2.903   9.158  -2.951
  108   1HG   LYS  15           HG2      LYS  15  -2.673   8.000  -5.164
  109   2HG   LYS  15           HG1      LYS  15  -3.885   6.835  -4.640
  110   1HD   LYS  15           HD2      LYS  15  -5.267   8.358  -5.697
  111   2HD   LYS  15           HD1      LYS  15  -5.252   9.063  -4.085
  112   1HE   LYS  15           HE2      LYS  15  -3.095  10.306  -4.987
  113   2HE   LYS  15           HE1      LYS  15  -3.804   9.960  -6.559
  114   1HZ   LYS  15           HZ2      LYS  15  -5.754  10.963  -4.757
  115   2HZ   LYS  15           HZ1      LYS  15  -4.443  12.035  -4.885
  116   3HZ   LYS  15           HZ3      LYS  15  -5.286  11.555  -6.279
  117    H    THR  16           HN       THR  16  -0.976   8.108  -0.448
  118    HA   THR  16           HA       THR  16  -1.700   5.728   1.008
  119    HB   THR  16           HB       THR  16  -0.879   8.034   2.681
  120    HG1  THR  16           HG1      THR  16   0.297   7.253   0.241
  121   1HG2  THR  16          HG22      THR  16   0.449   5.394   1.830
  122   2HG2  THR  16          HG21      THR  16   1.069   6.466   3.079
  123   3HG2  THR  16          HG23      THR  16  -0.445   5.630   3.310
  124    H    LYS  17           HN       LYS  17  -2.849   5.969   3.234
  125    HA   LYS  17           HA       LYS  17  -5.474   6.061   3.294
  126   1HB   LYS  17           HB2      LYS  17  -4.304   5.869   5.464
  127   2HB   LYS  17           HB1      LYS  17  -3.812   7.578   5.356
  128   1HG   LYS  17           HG2      LYS  17  -5.978   8.381   5.737
  129   2HG   LYS  17           HG1      LYS  17  -6.729   6.871   5.233
  130   1HD   LYS  17           HD2      LYS  17  -6.381   5.858   7.275
  131   2HD   LYS  17           HD1      LYS  17  -4.887   6.738   7.574
  132   1HE   LYS  17           HE2      LYS  17  -6.047   8.698   8.254
  133   2HE   LYS  17           HE1      LYS  17  -7.562   8.144   7.552
  134   1HZ   LYS  17           HZ1      LYS  17  -6.384   6.462   9.612
  135   2HZ   LYS  17           HZ3      LYS  17  -7.021   7.952  10.120
  136   3HZ   LYS  17           HZ2      LYS  17  -8.012   6.837   9.310
  137    H    ASN  18           HN       ASN  18  -3.775   9.178   3.344
  138    HA   ASN  18           HA       ASN  18  -6.402  10.506   3.049
  139   1HB   ASN  18           HB2      ASN  18  -3.731  11.247   3.802
  140   2HB   ASN  18           HB1      ASN  18  -4.266  12.181   2.409
  141   1HD2  ASN  18          HD22      ASN  18  -6.809  12.414   5.632
  142   2HD2  ASN  18          HD21      ASN  18  -6.253  10.900   5.102
  143    H    GLY  19           HN       GLY  19  -3.373  10.380   1.321
  144   1HA   GLY  19           HA2      GLY  19  -4.191   9.794  -1.168
  145   2HA   GLY  19           HA1      GLY  19  -4.462  11.509  -1.034
  146    H    ILE  20           HN       ILE  20  -1.864   9.914   0.694
  147    HA   ILE  20           HA       ILE  20   0.051  11.681  -0.649
  148    HB   ILE  20           HB       ILE  20   0.087   9.784   1.627
  149   1HG1  ILE  20          HG12      ILE  20   1.039  12.584   1.255
  150   2HG1  ILE  20          HG11      ILE  20  -0.526  12.075   1.894
  151   1HG2  ILE  20          HG22      ILE  20   2.581  10.779   0.177
  152   2HG2  ILE  20          HG21      ILE  20   2.647  10.152   1.825
  153   3HG2  ILE  20          HG23      ILE  20   2.192   9.096   0.498
  154   1HD1  ILE  20          HD12      ILE  20   1.106  10.640   3.524
  155   2HD1  ILE  20          HD11      ILE  20   2.171  11.999   3.184
  156   3HD1  ILE  20          HD13      ILE  20   0.592  12.278   3.909
  157    H    THR  21           HN       THR  21   0.835  11.242  -2.568
  158    HA   THR  21           HA       THR  21   0.723   9.061  -4.128
  159    HB   THR  21           HB       THR  21   3.423  10.427  -4.050
  160    HG1  THR  21           HG1      THR  21   2.322  12.293  -4.811
  161   1HG2  THR  21          HG22      THR  21   1.246  10.087  -6.195
  162   2HG2  THR  21          HG21      THR  21   2.865  10.722  -6.477
  163   3HG2  THR  21          HG23      THR  21   2.645   9.029  -6.043
  164    H    CYS  22           HN       CYS  22   0.976   7.022  -3.425
  165    HA   CYS  22           HA       CYS  22   2.911   6.134  -1.541
  166   1HB   CYS  22           HB2      CYS  22   1.004   4.917  -3.476
  167   2HB   CYS  22           HB1      CYS  22   2.313   3.877  -3.041
  168    H    GLN  23           HN       GLN  23   4.032   3.832  -2.935
  169    HA   GLN  23           HA       GLN  23   6.189   5.186  -4.498
  170   1HB   GLN  23           HB2      GLN  23   7.489   3.070  -3.750
  171   2HB   GLN  23           HB1      GLN  23   7.194   4.288  -2.566
  172   1HG   GLN  23           HG2      GLN  23   5.064   2.872  -2.016
  173   2HG   GLN  23           HG1      GLN  23   5.871   1.610  -2.912
  174   1HE2  GLN  23          HE22      GLN  23   7.997   3.081   0.320
  175   2HE2  GLN  23          HE21      GLN  23   7.272   4.149  -0.761
  176    H    LYS  24           HN       LYS  24   7.574   3.121  -5.521
  177    HA   LYS  24           HA       LYS  24   5.612   1.801  -7.353
  178   1HB   LYS  24           HB2      LYS  24   8.000   1.727  -8.654
  179   2HB   LYS  24           HB1      LYS  24   6.849   3.036  -8.855
  180   1HG   LYS  24           HG2      LYS  24   7.998   4.411  -7.272
  181   2HG   LYS  24           HG1      LYS  24   8.941   3.053  -6.672
  182   1HD   LYS  24           HD2      LYS  24  10.216   4.589  -8.224
  183   2HD   LYS  24           HD1      LYS  24  10.190   2.905  -8.733
  184   1HE   LYS  24           HE2      LYS  24   8.085   4.833  -9.710
  185   2HE   LYS  24           HE1      LYS  24   9.651   4.742 -10.506
  186   1HZ   LYS  24           HZ3      LYS  24   8.847   2.138 -10.196
  187   2HZ   LYS  24           HZ2      LYS  24   7.445   2.966 -10.677
  188   3HZ   LYS  24           HZ1      LYS  24   8.846   3.040 -11.634
  189    H    TRP  25           HN       TRP  25   7.272   1.182  -4.816
  190    HA   TRP  25           HA       TRP  25   8.139  -0.730  -3.803
  191   1HB   TRP  25           HB2      TRP  25   7.440  -2.278  -6.341
  192   2HB   TRP  25           HB1      TRP  25   7.686  -2.942  -4.745
  193    HD1  TRP  25           HD1      TRP  25   5.054  -3.026  -6.848
  194    HE1  TRP  25           HE1      TRP  25   2.820  -2.742  -5.683
  195    HE3  TRP  25           HE3      TRP  25   6.511  -0.791  -2.552
  196    HZ2  TRP  25           HZ2      TRP  25   1.774  -1.694  -3.239
  197    HZ3  TRP  25           HZ3      TRP  25   4.910  -0.141  -0.857
  198    HH2  TRP  25           HH2      TRP  25   2.529  -0.586  -1.191
  199    H    SER  26           HN       SER  26   9.786   0.981  -5.086
  200    HA   SER  26           HA       SER  26  11.676  -0.512  -6.720
  201   1HB   SER  26           HB2      SER  26  11.093   2.220  -6.313
  202   2HB   SER  26           HB1      SER  26  12.669   2.022  -5.510
  203    HG   SER  26           HG       SER  26  13.486   1.101  -7.354
  204    H    SER  27           HN       SER  27  12.565   1.393  -3.819
  205    HA   SER  27           HA       SER  27  13.115  -0.698  -2.078
  206   1HB   SER  27           HB2      SER  27  15.067  -0.519  -4.321
  207   2HB   SER  27           HB1      SER  27  15.810  -0.618  -2.713
  208    HG   SER  27           HG       SER  27  13.582  -2.205  -3.129
  209    H    THR  28           HN       THR  28  14.892  -0.394  -0.575
  210    HA   THR  28           HA       THR  28  14.601   2.111   0.705
  211    HB   THR  28           HB       THR  28  16.149  -0.405   1.126
  212    HG1  THR  28           HG1      THR  28  14.623  -0.307   2.571
  213   1HG2  THR  28          HG22      THR  28  16.842   2.291   2.453
  214   2HG2  THR  28          HG21      THR  28  17.440   0.729   2.991
  215   3HG2  THR  28          HG23      THR  28  17.991   1.366   1.425
  216    H    SER  29           HN       SER  29  16.795   1.373  -1.853
  217    HA   SER  29           HA       SER  29  18.859   2.996  -0.683
  218   1HB   SER  29           HB2      SER  29  19.247   3.248  -3.407
  219   2HB   SER  29           HB1      SER  29  19.810   1.901  -2.400
  220    HG   SER  29           HG       SER  29  18.554   0.882  -3.830
  221    HA   PRO  30           HA       PRO  30  16.795   6.510  -2.674
  222   1HB   PRO  30           HB2      PRO  30  14.142   5.967  -3.640
  223   2HB   PRO  30           HB1      PRO  30  15.504   6.471  -4.649
  224   1HG   PRO  30           HG2      PRO  30  14.299   3.800  -4.426
  225   2HG   PRO  30           HG1      PRO  30  15.502   4.362  -5.586
  226   1HD   PRO  30           HD1      PRO  30  15.961   2.646  -3.348
  227   2HD   PRO  30           HD2      PRO  30  17.175   3.393  -4.401
  228    H    HIS  31           HN       HIS  31  14.103   4.397  -2.273
  229    HA   HIS  31           HA       HIS  31  13.927   4.281   0.504
  230   1HB   HIS  31           HB2      HIS  31  13.453   6.817   0.235
  231   2HB   HIS  31           HB1      HIS  31  11.903   6.312  -0.451
  232    HD1  HIS  31           HD1      HIS  31  13.472   6.719   2.704
  233    HD2  HIS  31           HD2      HIS  31  10.595   4.277   1.290
  234    HE1  HIS  31           HE1      HIS  31  12.422   5.757   4.653
  235    H    ARG  32           HN       ARG  32  12.854   2.482   0.711
  236    HA   ARG  32           HA       ARG  32  10.209   1.988   0.224
  237   1HB   ARG  32           HB2      ARG  32  11.833   1.827  -2.243
  238   2HB   ARG  32           HB1      ARG  32  10.810   0.456  -2.027
  239   1HG   ARG  32           HG2      ARG  32   8.923   1.640  -2.519
  240   2HG   ARG  32           HG1      ARG  32   9.415   3.023  -1.585
  241   1HD   ARG  32           HD2      ARG  32   9.730   2.528  -4.484
  242   2HD   ARG  32           HD1      ARG  32   9.520   4.027  -3.645
  243    HE   ARG  32           HE       ARG  32  12.188   2.751  -3.591
  244   1HH1  ARG  32          HH21      ARG  32  11.368   5.526  -2.542
  245   2HH1  ARG  32          HH22      ARG  32  11.989   6.543  -3.796
  246   1HH2  ARG  32          HH11      ARG  32  12.396   3.882  -6.038
  247   2HH2  ARG  32          HH12      ARG  32  12.584   5.591  -5.825
  248    HA   PRO  33           HA       PRO  33  11.902  -1.593   2.381
  249   1HB   PRO  33           HB2      PRO  33   9.456  -3.127   2.122
  250   2HB   PRO  33           HB1      PRO  33  10.034  -2.258   3.542
  251   1HG   PRO  33           HG2      PRO  33   7.869  -1.525   1.741
  252   2HG   PRO  33           HG1      PRO  33   8.369  -0.718   3.228
  253   1HD   PRO  33           HD1      PRO  33   8.765   0.198   0.550
  254   2HD   PRO  33           HD2      PRO  33   9.367   0.941   2.039
  255    H    ARG  34           HN       ARG  34  11.153  -4.221   2.007
  256    HA   ARG  34           HA       ARG  34  11.884  -4.783  -0.838
  257   1HB   ARG  34           HB2      ARG  34  13.023  -6.871   0.201
  258   2HB   ARG  34           HB1      ARG  34  13.836  -5.345   0.503
  259   1HG   ARG  34           HG2      ARG  34  11.773  -6.468   2.426
  260   2HG   ARG  34           HG1      ARG  34  13.465  -6.930   2.530
  261   1HD   ARG  34           HD2      ARG  34  13.425  -4.081   2.335
  262   2HD   ARG  34           HD1      ARG  34  12.201  -4.529   3.517
  263    HE   ARG  34           HE       ARG  34  14.812  -5.858   3.831
  264   1HH1  ARG  34          HH21      ARG  34  12.284  -4.718   5.517
  265   2HH1  ARG  34          HH22      ARG  34  13.169  -3.754   6.652
  266   1HH2  ARG  34          HH11      ARG  34  16.169  -4.037   4.861
  267   2HH2  ARG  34          HH12      ARG  34  15.426  -3.359   6.271
  268    H    PHE  35           HN       PHE  35   9.366  -4.564  -0.162
  269    HA   PHE  35           HA       PHE  35   8.066  -7.034   0.699
  270   1HB   PHE  35           HB2      PHE  35   7.330  -4.478   0.674
  271   2HB   PHE  35           HB1      PHE  35   6.827  -4.818  -0.972
  272    HD1  PHE  35           HD2      PHE  35   5.376  -7.106  -1.182
  273    HD2  PHE  35           HD1      PHE  35   5.717  -4.716   2.324
  274    HE1  PHE  35           HE2      PHE  35   3.237  -7.953  -0.401
  275    HE2  PHE  35           HE1      PHE  35   3.538  -5.523   3.072
  276    HZ   PHE  35           HZ       PHE  35   2.251  -7.068   1.679
  277    H    SER  36           HN       SER  36   7.166  -8.583  -0.529
  278    HA   SER  36           HA       SER  36   6.238  -8.764  -3.013
  279   1HB   SER  36           HB2      SER  36   9.214  -8.499  -3.166
  280   2HB   SER  36           HB1      SER  36   8.458  -9.650  -4.280
  281    HG   SER  36           HG       SER  36   8.531  -7.272  -4.854
  282    HA   PRO  37           HA       PRO  37   8.051 -13.109  -1.686
  283   1HB   PRO  37           HB2      PRO  37   6.756 -13.160   0.961
  284   2HB   PRO  37           HB1      PRO  37   8.421 -13.565   0.539
  285   1HG   PRO  37           HG2      PRO  37   7.618 -11.226   1.890
  286   2HG   PRO  37           HG1      PRO  37   9.165 -11.459   1.110
  287   1HD   PRO  37           HD1      PRO  37   6.909  -9.840   0.297
  288   2HD   PRO  37           HD2      PRO  37   8.597  -9.790  -0.259
  289    H    ALA  38           HN       ALA  38   6.720 -14.979  -1.778
  290    HA   ALA  38           HA       ALA  38   3.913 -14.367  -2.477
  291   1HB   ALA  38           HB2      ALA  38   5.424 -15.792  -3.934
  292   2HB   ALA  38           HB1      ALA  38   5.440 -17.000  -2.653
  293   3HB   ALA  38           HB3      ALA  38   3.933 -16.609  -3.475
  294    H    THR  39           HN       THR  39   5.496 -15.415   0.280
  295    HA   THR  39           HA       THR  39   3.514 -17.315   1.169
  296    HB   THR  39           HB       THR  39   5.961 -17.278   1.987
  297    HG1  THR  39           HG1      THR  39   3.665 -17.117   3.626
  298   1HG2  THR  39          HG23      THR  39   5.650 -14.621   2.423
  299   2HG2  THR  39          HG22      THR  39   4.979 -15.180   3.950
  300   3HG2  THR  39          HG21      THR  39   6.639 -15.578   3.520
  301    H    HIS  40           HN       HIS  40   2.842 -14.539   0.378
  302    HA   HIS  40           HA       HIS  40   1.626 -13.519   2.884
  303   1HB   HIS  40           HB2      HIS  40   2.223 -12.362   0.141
  304   2HB   HIS  40           HB1      HIS  40   1.256 -11.491   1.318
  305    HD1  HIS  40           HD1      HIS  40   4.283 -13.504   2.023
  306    HD2  HIS  40           HD2      HIS  40   3.105  -9.662   2.229
  307    HE1  HIS  40           HE1      HIS  40   6.098 -12.343   3.144
  308    HA   PRO  41           HA       PRO  41  -2.519 -14.782   1.946
  309   1HB   PRO  41           HB2      PRO  41  -3.318 -11.897   1.861
  310   2HB   PRO  41           HB1      PRO  41  -3.970 -13.193   2.868
  311   1HG   PRO  41           HG2      PRO  41  -2.219 -11.192   3.747
  312   2HG   PRO  41           HG1      PRO  41  -2.488 -12.726   4.579
  313   1HD   PRO  41           HD1      PRO  41  -0.133 -11.867   3.144
  314   2HD   PRO  41           HD2      PRO  41  -0.336 -13.320   4.096
  315    H    SER  42           HN       SER  42  -1.563 -11.777   0.361
  316    HA   SER  42           HA       SER  42  -2.254 -12.986  -2.256
  317   1HB   SER  42           HB2      SER  42  -4.091 -11.344  -1.107
  318   2HB   SER  42           HB1      SER  42  -3.031 -10.102  -1.802
  319    HG   SER  42           HG       SER  42  -4.738 -11.133  -3.200
  320    H    GLU  43           HN       GLU  43  -1.915 -10.319  -3.476
  321    HA   GLU  43           HA       GLU  43   0.610  -9.218  -2.757
  322   1HB   GLU  43           HB2      GLU  43   1.870 -10.220  -4.805
  323   2HB   GLU  43           HB1      GLU  43   1.647 -11.300  -3.438
  324   1HG   GLU  43           HG2      GLU  43  -0.553 -11.262  -5.442
  325   2HG   GLU  43           HG1      GLU  43   0.965 -11.983  -5.971
  326    H    GLY  44           HN       GLY  44  -1.680  -8.057  -3.449
  327   1HA   GLY  44           HA2      GLY  44  -1.721  -7.405  -6.276
  328   2HA   GLY  44           HA1      GLY  44  -2.674  -6.627  -5.029
  329    H    LEU  45           HN       LEU  45   0.742  -6.944  -4.611
  330    HA   LEU  45           HA       LEU  45   1.121  -4.100  -4.480
  331   1HB   LEU  45           HB2      LEU  45   2.909  -6.553  -4.344
  332   2HB   LEU  45           HB1      LEU  45   3.593  -4.944  -4.315
  333    HG   LEU  45           HG       LEU  45   2.494  -6.443  -2.104
  334   1HD1  LEU  45          HD11      LEU  45   4.602  -5.195  -2.289
  335   2HD1  LEU  45          HD13      LEU  45   3.684  -3.719  -2.358
  336   3HD1  LEU  45          HD12      LEU  45   3.664  -4.674  -0.921
  337   1HD2  LEU  45          HD23      LEU  45   0.355  -5.135  -2.644
  338   2HD2  LEU  45          HD22      LEU  45   1.020  -4.903  -1.062
  339   3HD2  LEU  45          HD21      LEU  45   1.287  -3.686  -2.269
  340    H    GLU  46           HN       GLU  46   0.172  -4.088  -6.749
  341    HA   GLU  46           HA       GLU  46   2.031  -4.684  -8.848
  342   1HB   GLU  46           HB2      GLU  46   0.041  -4.679  -9.998
  343   2HB   GLU  46           HB1      GLU  46  -0.784  -4.062  -8.579
  344   1HG   GLU  46           HG2      GLU  46  -0.467  -1.771  -9.267
  345   2HG   GLU  46           HG1      GLU  46   0.679  -2.223 -10.531
  346    H    GLU  47           HN       GLU  47   3.731  -3.485  -9.182
  347    HA   GLU  47           HA       GLU  47   5.150  -1.630  -9.214
  348   1HB   GLU  47           HB2      GLU  47   2.544  -0.818 -10.448
  349   2HB   GLU  47           HB1      GLU  47   3.757   0.433 -10.200
  350   1HG   GLU  47           HG2      GLU  47   4.408  -2.197 -11.556
  351   2HG   GLU  47           HG1      GLU  47   3.862  -0.783 -12.454
  352    H    ASN  48           HN       ASN  48   2.202   0.066  -8.482
  353    HA   ASN  48           HA       ASN  48   3.426   1.092  -5.932
  354   1HB   ASN  48           HB2      ASN  48   2.387   3.334  -6.648
  355   2HB   ASN  48           HB1      ASN  48   3.620   2.797  -7.774
  356   1HD2  ASN  48          HD22      ASN  48   0.865   3.690  -9.989
  357   2HD2  ASN  48          HD21      ASN  48   2.061   4.464  -9.043
  358    H    TYR  49           HN       TYR  49   1.877  -0.540  -4.986
  359    HA   TYR  49           HA       TYR  49  -0.903   0.417  -5.045
  360   1HB   TYR  49           HB2      TYR  49   0.337  -2.136  -5.529
  361   2HB   TYR  49           HB1      TYR  49  -0.737  -2.292  -4.136
  362    HD1  TYR  49           HD2      TYR  49  -0.739  -0.275  -7.280
  363    HD2  TYR  49           HD1      TYR  49  -2.848  -3.032  -4.850
  364    HE1  TYR  49           HE2      TYR  49  -2.688  -0.138  -8.799
  365    HE2  TYR  49           HE1      TYR  49  -4.796  -2.898  -6.343
  366    HH   TYR  49           HH       TYR  49  -4.638  -1.411  -9.418
  367    H    CYS  50           HN       CYS  50  -2.244  -0.722  -3.374
  368    HA   CYS  50           HA       CYS  50  -0.961  -0.833  -0.704
  369   1HB   CYS  50           HB2      CYS  50  -3.608   0.534  -1.143
  370   2HB   CYS  50           HB1      CYS  50  -2.580   0.604   0.260
  371    H    ARG  51           HN       ARG  51  -1.406  -2.695  -0.041
  372    HA   ARG  51           HA       ARG  51  -4.228  -3.651  -0.260
  373   1HB   ARG  51           HB2      ARG  51  -1.740  -5.004  -1.420
  374   2HB   ARG  51           HB1      ARG  51  -3.126  -5.982  -0.941
  375   1HG   ARG  51           HG2      ARG  51  -3.566  -3.624  -2.717
  376   2HG   ARG  51           HG1      ARG  51  -2.954  -5.100  -3.391
  377   1HD   ARG  51           HD2      ARG  51  -4.892  -6.343  -2.594
  378   2HD   ARG  51           HD1      ARG  51  -5.477  -4.937  -1.713
  379    HE   ARG  51           HE       ARG  51  -6.243  -4.013  -3.768
  380   1HH1  ARG  51          HH11      ARG  51  -3.778  -4.477  -5.358
  381   2HH1  ARG  51          HH12      ARG  51  -4.292  -5.639  -6.532
  382   1HH2  ARG  51          HH21      ARG  51  -7.157  -6.495  -4.729
  383   2HH2  ARG  51          HH22      ARG  51  -6.251  -6.810  -6.167
  384    H    ASN  52           HN       ASN  52  -3.366  -6.339   0.698
  385    HA   ASN  52           HA       ASN  52  -2.198  -5.583   3.291
  386   1HB   ASN  52           HB2      ASN  52  -4.962  -6.174   2.822
  387   2HB   ASN  52           HB1      ASN  52  -4.307  -7.556   3.705
  388   1HD2  ASN  52          HD22      ASN  52  -3.747  -3.929   5.573
  389   2HD2  ASN  52          HD21      ASN  52  -3.371  -4.082   3.925
  390    HA   PRO  53           HA       PRO  53  -1.056  -9.899   1.759
  391   1HB   PRO  53           HB2      PRO  53   1.537  -9.090   0.743
  392   2HB   PRO  53           HB1      PRO  53   0.201  -9.755  -0.173
  393   1HG   PRO  53           HG2      PRO  53   1.149  -7.086  -0.313
  394   2HG   PRO  53           HG1      PRO  53  -0.341  -7.689  -1.006
  395   1HD   PRO  53           HD1      PRO  53   0.058  -6.101   1.451
  396   2HD   PRO  53           HD2      PRO  53  -1.348  -6.304   0.468
  397    H    ASP  54           HN       ASP  54  -0.063  -7.489   3.766
  398    HA   ASP  54           HA       ASP  54   2.072  -9.150   5.023
  399   1HB   ASP  54           HB2      ASP  54   2.976  -7.003   4.764
  400   2HB   ASP  54           HB1      ASP  54   1.428  -6.203   4.994
  401    H    ASN  55           HN       ASN  55   0.112  -6.764   6.661
  402    HA   ASN  55           HA       ASN  55  -1.733  -8.517   7.898
  403   1HB   ASN  55           HB2      ASN  55   0.522  -9.322   8.929
  404   2HB   ASN  55           HB1      ASN  55   0.605  -7.751   9.713
  405   1HD2  ASN  55          HD22      ASN  55  -2.187  -8.440  11.891
  406   2HD2  ASN  55          HD21      ASN  55  -1.436  -7.174  11.046
  407    H    ASP  56           HN       ASP  56  -2.690  -6.492   7.113
  408    HA   ASP  56           HA       ASP  56  -2.835  -4.581   9.368
  409   1HB   ASP  56           HB2      ASP  56  -1.678  -4.032   6.662
  410   2HB   ASP  56           HB1      ASP  56  -2.845  -2.831   7.214
  411    HA   PRO  57           HA       PRO  57  -6.861  -5.784   7.365
  412   1HB   PRO  57           HB2      PRO  57  -7.911  -5.995  10.082
  413   2HB   PRO  57           HB1      PRO  57  -7.754  -7.276   8.879
  414   1HG   PRO  57           HG2      PRO  57  -6.169  -6.941  11.244
  415   2HG   PRO  57           HG1      PRO  57  -5.911  -8.123   9.959
  416   1HD   PRO  57           HD1      PRO  57  -4.383  -5.716  10.545
  417   2HD   PRO  57           HD2      PRO  57  -4.015  -6.986   9.364
  418    H    GLN  58           HN       GLN  58  -5.927  -3.684   9.989
  419    HA   GLN  58           HA       GLN  58  -8.211  -2.117  10.288
  420   1HB   GLN  58           HB2      GLN  58  -6.291  -0.217  10.545
  421   2HB   GLN  58           HB1      GLN  58  -6.529  -1.452  11.774
  422   1HG   GLN  58           HG2      GLN  58  -4.705  -2.061   9.460
  423   2HG   GLN  58           HG1      GLN  58  -4.116  -1.031  10.758
  424   1HE2  GLN  58          HE22      GLN  58  -3.177  -4.200  12.148
  425   2HE2  GLN  58          HE21      GLN  58  -2.606  -2.916  11.196
  426    H    GLY  59           HN       GLY  59  -5.791  -2.111   7.768
  427   1HA   GLY  59           HA2      GLY  59  -7.519  -0.925   5.861
  428   2HA   GLY  59           HA1      GLY  59  -6.480   0.338   6.494
  429    HA   PRO  60           HA       PRO  60  -4.278  -2.615   3.315
  430   1HB   PRO  60           HB2      PRO  60  -4.582  -0.762   1.122
  431   2HB   PRO  60           HB1      PRO  60  -5.327  -2.350   1.265
  432   1HG   PRO  60           HG2      PRO  60  -6.591   0.273   1.535
  433   2HG   PRO  60           HG1      PRO  60  -7.352  -1.315   1.420
  434   1HD   PRO  60           HD1      PRO  60  -7.136   0.292   3.762
  435   2HD   PRO  60           HD2      PRO  60  -7.687  -1.392   3.669
  436    H    TRP  61           HN       TRP  61  -2.329  -2.132   3.936
  437    HA   TRP  61           HA       TRP  61  -1.289   0.535   4.397
  438   1HB   TRP  61           HB2      TRP  61   0.730  -0.619   5.094
  439   2HB   TRP  61           HB1      TRP  61  -0.626  -1.607   5.657
  440    HD1  TRP  61           HD1      TRP  61  -1.434  -3.508   4.059
  441    HE1  TRP  61           HE1      TRP  61  -0.285  -4.692   2.143
  442    HE3  TRP  61           HE3      TRP  61   2.598  -0.691   3.799
  443    HZ2  TRP  61           HZ2      TRP  61   2.262  -4.512   0.707
  444    HZ3  TRP  61           HZ3      TRP  61   4.400  -1.139   2.177
  445    HH2  TRP  61           HH2      TRP  61   4.242  -3.048   0.652
  446    H    CYS  62           HN       CYS  62   0.764   1.195   3.557
  447    HA   CYS  62           HA       CYS  62   1.865   0.178   1.129
  448   1HB   CYS  62           HB2      CYS  62  -0.295   1.015   0.308
  449   2HB   CYS  62           HB1      CYS  62   0.028   2.575   0.963
  450    H    TYR  63           HN       TYR  63   3.831   1.093   0.847
  451    HA   TYR  63           HA       TYR  63   4.422   3.320   2.622
  452   1HB   TYR  63           HB2      TYR  63   6.083   1.245   1.270
  453   2HB   TYR  63           HB1      TYR  63   6.853   2.763   1.692
  454    HD1  TYR  63           HD2      TYR  63   4.268   0.786   3.459
  455    HD2  TYR  63           HD1      TYR  63   8.173   2.412   3.587
  456    HE1  TYR  63           HE2      TYR  63   4.495   0.025   5.773
  457    HE2  TYR  63           HE1      TYR  63   8.411   1.669   5.909
  458    HH   TYR  63           HH       TYR  63   7.366  -0.193   7.363
  459    H    THR  64           HN       THR  64   6.472   4.689   1.397
  460    HA   THR  64           HA       THR  64   5.512   5.330  -1.334
  461    HB   THR  64           HB       THR  64   4.786   7.486  -0.935
  462    HG1  THR  64           HG1      THR  64   6.841   7.475   1.039
  463   1HG2  THR  64          HG21      THR  64   4.799   6.372   1.929
  464   2HG2  THR  64          HG23      THR  64   4.002   7.866   1.477
  465   3HG2  THR  64          HG22      THR  64   3.447   6.334   0.817
  466    H    THR  65           HN       THR  65   6.853   6.804  -2.492
  467    HA   THR  65           HA       THR  65   9.524   6.034  -2.581
  468    HB   THR  65           HB       THR  65   9.779   8.296  -3.912
  469    HG1  THR  65           HG1      THR  65   7.432   8.934  -4.277
  470   1HG2  THR  65          HG23      THR  65   8.419   5.862  -4.597
  471   2HG2  THR  65          HG22      THR  65   7.322   7.156  -5.062
  472   3HG2  THR  65          HG21      THR  65   8.951   7.099  -5.726
  473    H    ASP  66           HN       ASP  66   8.558   7.525   0.138
  474    HA   ASP  66           HA       ASP  66  11.279   8.494   0.460
  475   1HB   ASP  66           HB2      ASP  66   9.045  10.132  -0.262
  476   2HB   ASP  66           HB1      ASP  66   9.620  10.622   1.320
  477    HA   PRO  67           HA       PRO  67  10.819   7.453   4.769
  478   1HB   PRO  67           HB2      PRO  67  12.182   9.742   5.836
  479   2HB   PRO  67           HB1      PRO  67  12.879   8.166   5.474
  480   1HG   PRO  67           HG2      PRO  67  13.081  10.679   3.929
  481   2HG   PRO  67           HG1      PRO  67  14.084   9.229   3.826
  482   1HD   PRO  67           HD1      PRO  67  12.159   9.969   1.935
  483   2HD   PRO  67           HD2      PRO  67  12.843   8.373   2.106
  484    H    GLU  68           HN       GLU  68  10.872  10.999   5.108
  485    HA   GLU  68           HA       GLU  68   9.117  11.417   7.148
  486   1HB   GLU  68           HB2      GLU  68   9.063  12.917   4.482
  487   2HB   GLU  68           HB1      GLU  68   8.385  13.530   5.986
  488   1HG   GLU  68           HG2      GLU  68  10.794  13.041   6.942
  489   2HG   GLU  68           HG1      GLU  68  11.271  13.107   5.247
  490    H    LYS  69           HN       LYS  69   8.261  10.367   3.992
  491    HA   LYS  69           HA       LYS  69   5.423   9.980   4.869
  492   1HB   LYS  69           HB2      LYS  69   4.929  10.278   2.381
  493   2HB   LYS  69           HB1      LYS  69   5.500  11.745   3.157
  494   1HG   LYS  69           HG2      LYS  69   7.785  11.306   2.363
  495   2HG   LYS  69           HG1      LYS  69   7.279   9.817   1.586
  496   1HD   LYS  69           HD2      LYS  69   5.799  12.324   0.899
  497   2HD   LYS  69           HD1      LYS  69   7.419  12.131   0.242
  498   1HE   LYS  69           HE2      LYS  69   5.730  11.222  -1.313
  499   2HE   LYS  69           HE1      LYS  69   6.770   9.941  -0.714
  500   1HZ   LYS  69           HZ3      LYS  69   4.248  10.573   0.652
  501   2HZ   LYS  69           HZ2      LYS  69   4.248   9.587  -0.729
  502   3HZ   LYS  69           HZ1      LYS  69   5.118   9.125   0.650
  503    H    ARG  70           HN       ARG  70   7.140   8.031   5.386
  504    HA   ARG  70           HA       ARG  70   7.554   6.305   3.112
  505   1HB   ARG  70           HB2      ARG  70   8.468   4.769   4.670
  506   2HB   ARG  70           HB1      ARG  70   8.890   6.359   5.276
  507   1HG   ARG  70           HG2      ARG  70   6.755   6.268   6.662
  508   2HG   ARG  70           HG1      ARG  70   6.684   4.545   6.255
  509   1HD   ARG  70           HD2      ARG  70   9.287   4.691   6.927
  510   2HD   ARG  70           HD1      ARG  70   8.661   5.986   7.959
  511    HE   ARG  70           HE       ARG  70   6.935   4.118   8.676
  512   1HH1  ARG  70          HH11      ARG  70   9.390   2.755   6.978
  513   2HH1  ARG  70          HH12      ARG  70  10.023   1.770   8.255
  514   1HH2  ARG  70          HH21      ARG  70   8.053   3.325  10.703
  515   2HH2  ARG  70          HH22      ARG  70   9.246   2.102  10.420
  516    H    TYR  71           HN       TYR  71   4.915   6.518   5.469
  517    HA   TYR  71           HA       TYR  71   3.438   4.809   3.765
  518   1HB   TYR  71           HB2      TYR  71   3.475   2.706   4.815
  519   2HB   TYR  71           HB1      TYR  71   5.124   3.257   5.116
  520    HD1  TYR  71           HD1      TYR  71   4.695   5.307   7.228
  521    HD2  TYR  71           HD2      TYR  71   2.929   1.467   6.753
  522    HE1  TYR  71           HE1      TYR  71   4.314   5.185   9.644
  523    HE2  TYR  71           HE2      TYR  71   2.546   1.347   9.171
  524    HH   TYR  71           HH       TYR  71   2.243   3.109  11.078
  525    H    ASP  72           HN       ASP  72   1.725   3.638   4.829
  526    HA   ASP  72           HA       ASP  72   0.188   4.085   6.968
  527   1HB   ASP  72           HB2      ASP  72   0.151   6.466   7.020
  528   2HB   ASP  72           HB1      ASP  72   0.309   6.613   5.277
  529    H    TYR  73           HN       TYR  73  -2.441   4.241   6.087
  530    HA   TYR  73           HA       TYR  73  -2.504   2.106   4.147
  531   1HB   TYR  73           HB2      TYR  73  -4.895   3.681   5.060
  532   2HB   TYR  73           HB1      TYR  73  -4.879   2.027   4.450
  533    HD1  TYR  73           HD2      TYR  73  -3.219   0.447   5.682
  534    HD2  TYR  73           HD1      TYR  73  -4.851   3.973   7.370
  535    HE1  TYR  73           HE2      TYR  73  -2.604  -0.337   7.898
  536    HE2  TYR  73           HE1      TYR  73  -4.231   3.190   9.592
  537    HH   TYR  73           HH       TYR  73  -3.287   1.607  10.771
  538    H    CYS  74           HN       CYS  74  -4.768   2.614   2.721
  539    HA   CYS  74           HA       CYS  74  -3.744   4.749   0.872
  540   1HB   CYS  74           HB2      CYS  74  -4.293   2.056   0.415
  541   2HB   CYS  74           HB1      CYS  74  -5.655   2.869  -0.263
  542    H    ASP  75           HN       ASP  75  -5.253   6.052  -0.210
  543    HA   ASP  75           HA       ASP  75  -7.571   6.556   1.421
  544   1HB   ASP  75           HB2      ASP  75  -6.368   8.526   0.574
  545   2HB   ASP  75           HB1      ASP  75  -6.475   7.906  -1.085
  546    H    ILE  76           HN       ILE  76  -7.923   4.093   0.605
  547    HA   ILE  76           HA       ILE  76  -9.487   3.914  -1.851
  548    HB   ILE  76           HB       ILE  76  -8.566   2.083   0.340
  549   1HG1  ILE  76          HG12      ILE  76  -8.844   1.593  -2.642
  550   2HG1  ILE  76          HG11      ILE  76  -7.457   2.408  -1.952
  551   1HG2  ILE  76          HG21      ILE  76 -11.072   1.673  -1.357
  552   2HG2  ILE  76          HG23      ILE  76 -10.145   0.293  -0.797
  553   3HG2  ILE  76          HG22      ILE  76 -10.873   1.393   0.372
  554   1HD1  ILE  76          HD12      ILE  76  -7.882   0.064  -0.407
  555   2HD1  ILE  76          HD11      ILE  76  -7.952  -0.396  -2.091
  556   3HD1  ILE  76          HD13      ILE  76  -6.540   0.429  -1.468
  557    H    LEU  77           HN       LEU  77 -11.685   3.985  -2.015
  558    HA   LEU  77           HA       LEU  77 -13.292   5.369  -0.249
  559   1HB   LEU  77           HB2      LEU  77 -13.769   3.297  -2.348
  560   2HB   LEU  77           HB1      LEU  77 -15.086   3.481  -1.204
  561    HG   LEU  77           HG       LEU  77 -15.165   4.941  -3.334
  562   1HD1  LEU  77          HD12      LEU  77 -16.559   5.307  -1.290
  563   2HD1  LEU  77          HD11      LEU  77 -15.311   6.366  -0.653
  564   3HD1  LEU  77          HD13      LEU  77 -16.167   6.806  -2.123
  565   1HD2  LEU  77          HD21      LEU  77 -12.608   5.608  -2.716
  566   2HD2  LEU  77          HD23      LEU  77 -13.668   6.641  -3.662
  567   3HD2  LEU  77          HD22      LEU  77 -13.458   6.941  -1.943
  568    H    GLU  78           HN       GLU  78 -14.716   4.853   1.435
  569    HA   GLU  78           HA       GLU  78 -13.761   3.065   3.400
  570   1HB   GLU  78           HB2      GLU  78 -15.819   4.935   3.227
  571   2HB   GLU  78           HB1      GLU  78 -16.715   3.427   3.378
  572   1HG   GLU  78           HG2      GLU  78 -16.290   4.231   5.620
  573   2HG   GLU  78           HG1      GLU  78 -15.223   2.854   5.354
  574    H    CYS  79           HN       CYS  79 -15.779   1.458   4.270
  575    HA   CYS  79           HA       CYS  79 -16.565  -0.274   2.025
  576   1HB   CYS  79           HB2      CYS  79 -14.861  -1.409   4.250
  577   2HB   CYS  79           HB1      CYS  79 -15.210  -2.118   2.698
  578   1H2   ACA  80           HA1      ACA  80   6.022  -3.440   4.263
  579   2H2   ACA  80           HA2      ACA  80   5.385  -1.802   4.173
  580   1H3   ACA  80           HB1      ACA  80   3.634  -3.233   5.050
  581   2H3   ACA  80           HB2      ACA  80   4.210  -2.210   6.361
  582   1H4   ACA  80           HG1      ACA  80   5.892  -4.471   6.390
  583   2H4   ACA  80           HG2      ACA  80   4.269  -5.102   6.149
  584   1H5   ACA  80           HD1      ACA  80   5.111  -3.181   8.348
  585   2H5   ACA  80           HD2      ACA  80   4.768  -4.893   8.560
  586   1H6   ACA  80           HE1      ACA  80   2.526  -3.869   7.205
  587   2H6   ACA  80           HE2      ACA  80   2.913  -2.656   8.417
  588   1HN6  ACA  80           HZ1      ACA  80   2.321  -4.000  10.072
  589   2HN6  ACA  80           HZ2      ACA  80   3.037  -5.371   9.373
  590   3HN6  ACA  80           HZ3      ACA  80   1.490  -4.878   8.880
   
  No H/Q in entry =         590