*HEADER    STRUCTURAL PROTEIN                      08-JUN-99   1QQV              
*TITLE     SOLUTION STRUCTURE OF THE HEADPIECE DOMAIN OF CHICKEN VILLIN          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: VILLIN HEADPIECE DOMAIN;                                   
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: HP67                                                       
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: GALLUS GALLUS;                                  
*SOURCE   3 ORGANISM_COMMON: CHICKEN                                             
*KEYWDS    F-ACTIN BINDING DOMAIN, SALT-BRIDGE                                   
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    D.VARDAR, D.A.BUCKLEY, B.S.FRANK, C.J.MCKNIGHT                        
*REVDAT   2   09-FEB-00 1QQV    1       HEADER REMARK                            
*REVDAT   1   29-DEC-99 1QQV    0                                                
set message=on echo=on end
RESTRaints DIHEDral

   !!16
assign (resid 16 and name n)     (resid 16 and name ca)
       (resid 16 and name cb)    (resid 16 and name cg) 1.0 -60.0 30.0 2
   !!21
assign (resid 21 and name n )    (resid 21 and name ca)
       (resid 21 and name cb)    (resid 21 and name cg) 1.0 -60.0 30.0 2
   !!29
assign (resid 29 and name n )    (resid 29 and name ca)
       (resid 29 and name cb)    (resid 29 and name cg) 1.0 -60.0 60.0 2 	
   !!37
assign (resid 37 and name n )    (resid 37 and name ca)
       (resid 37 and name cb)    (resid 37 and name cg) 1.0 -60.0 30.0 2 	
   !!40
assign (resid 40 and name n)     (resid 40 and name ca)
       (resid 40 and name cb)    (resid 40 and name cg) 1.0 -60.0 60.0 2
   !!41
assign (resid 41 and name n)     (resid 41 and name ca)
       (resid 41 and name cb)    (resid 41 and name cg) 1.0 -60.0 30.0 2
   !!42
assign (resid 42 and name n)     (resid 42 and name ca)
       (resid 42 and name cb)    (resid 42 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 60.0 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         
   !!55
assign (resid 55 and name n)     (resid 55 and name ca)
       (resid 55 and name cb)    (resid 55 and name cg) 1.0 60.0 60.0 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 60.0 2
   !!61
assign (resid 61 and name n)     (resid 61 and name ca)
       (resid 61 and name cb)    (resid 61 and name cg) 1.0 -60.0 30.0 2
   !!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
   !!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 60.0 2
   !!76
assign (resid 76 and name n)     (resid 76 and name ca)
       (resid 76 and name cb)    (resid 76 and name cg) 1.0 -60.0 30.0 2
end
set message=on echo=on end
 

set message=on echo=on end
REStraints DIHEdral reset
!! couplings measured from HNHA 3D exp. and corrected by 11%(up)
!! Phi angle restraints derived from HMQC-J data
!! For J<5Hz   phi=-60+-30 degrees
!! For 59Hz   phi=-120+-30 degrees
 

!!	13	7.3 Hz no constraint

!!	14	8.4 Hz
assign (resid	13 and name c )    (resid    14 and name n )
       (resid   14 and name ca)    (resid    14 and name c ) 1.0 -120.0 40.0 2

!!      15      10.1 Hz
assign (resid   14 and name c )    (resid    15 and name n )
       (resid   15 and name ca)    (resid    15 and name c ) 1.0 -120.0 30.0 2

!!	16	10.0 Hz
assign (resid   15 and name c )    (resid    16 and name n ) 
       (resid   16 and name ca)    (resid    16 and name c ) 1.0 -120.0 30.0 2

!!	18	2.4 Hz
assign (resid   17 and name c )    (resid    18 and name n ) 
       (resid   18 and name ca)    (resid    18 and name c ) 1.0 -60.0 30.0 2

!!	19	3.6 Hz
assign (resid   18 and name c )    (resid    19 and name n ) 
       (resid   19 and name ca)    (resid    19 and name c ) 1.0 -60.0 30.0 2

!!	20	8.4 Hz
!!assign (resid   19 and name c )    (resid    20 and name n ) 
!!       (resid   20 and name ca)    (resid    20 and name c ) 1.0 -120.0 40.0 2

!!	21	8.6 Hz/9.4 Hz
assign (resid   20 and name c )    (resid    21 and name n ) 
       (resid   21 and name ca)    (resid    21 and name c ) 1.0 -120.0 30.0 2

!!	22	small/6.4 Hz no constraint
!!assign (resid   21 and name c )    (resid    22 and name n ) 
!!       (resid   22 and name ca)    (resid    22 and name c ) 1.0 -60.0 40.0 2
 

!!	24	8.4 Hz/7.7 Hz 
assign (resid   23 and name c )    (resid    24 and name n )
       (resid   24 and name ca)    (resid    24 and name c ) 1.0 -120.0 60.0 2

!!	25	5.88 Hz
assign (resid   24 and name c )    (resid    25 and name n ) 
       (resid   25 and name ca)    (resid    25 and name c ) 1.0 -75.0 30.0 2

!!	26	2.2 Hz
assign (resid   25 and name c )    (resid    26 and name n ) 
       (resid   26 and name ca)    (resid    26 and name c ) 1.0 -60.0 30.0 2

!!	27	4.3 Hz
assign (resid   26 and name c )    (resid    27 and name n ) 
       (resid   27 and name ca)    (resid    27 and name c ) 1.0 -60.0 30.0 2

!!	28	9.9 Hz
assign (resid   27 and name c )    (resid    28 and name n ) 
       (resid   28 and name ca)    (resid    28 and name c ) 1.0 -120.0 30.0 2

!!	29	5.0 Hz
assign (resid   28 and name c )    (resid    29 and name n ) 
       (resid   29 and name ca)    (resid    29 and name c ) 1.0 -60.0 30.0 2

!!	31	3.4 Hz
assign (resid   30 and name c )    (resid    31 and name n ) 
       (resid   31 and name ca)    (resid    31 and name c ) 1.0 -60.0 30.0 2

!!	33	8.3 Hz
assign (resid   32 and name c )    (resid    33 and name n ) 
       (resid   33 and name ca)    (resid    33 and name c ) 1.0 -120.0 40.0 2

!!      34      8.6 Hz
assign (resid   33 and name c )    (resid    34 and name n )
       (resid   34 and name ca)    (resid    34 and name c ) 1.0 -120.0 40.0 2

!!	36	8.9 Hz
assign (resid   35 and name c )    (resid    36 and name n ) 
       (resid   36 and name ca)    (resid    36 and name c ) 1.0 -120.0 40.0 2

!!	37	9.7 Hz
assign (resid   36 and name c )    (resid    37 and name n )
       (resid   37 and name ca)    (resid    37 and name c ) 1.0 -120.0 30.0 2

!!	39	4.4 Hz
assign (resid   38 and name c )    (resid    39 and name n ) 
       (resid   39 and name ca)    (resid    39 and name c ) 1.0 -60.0 30.0 2
 
!!	40	6.9 Hz no constraint

!!	41	10.6 Hz
assign (resid   40 and name c )    (resid    41 and name n ) 
       (resid   41 and name ca)    (resid    41 and name c ) 1.0 -120.0 30.0 2

!!	42	9.6 Hz
assign (resid   41 and name c )    (resid    42 and name n ) 
       (resid   42 and name ca)    (resid    42 and name c ) 1.0 -120.0 30.0 2

!!	43	4.3 Hz
assign (resid   42 and name c )    (resid    43 and name n ) 
       (resid   43 and name ca)    (resid    43 and name c ) 1.0 -60.0 30.0 2

!!	45	4.6 Hz
assign (resid   44 and name c )    (resid    45 and name n ) 
       (resid   45 and name ca)    (resid    45 and name c ) 1.0 -60.0 30.0 2

!!	46	6.2 Hz no constraint

!!	47	3.3 Hz
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	4.8 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	4.6 Hz
assign (resid   48 and name c )    (resid    49 and name n ) 
       (resid   49 and name ca)    (resid    49 and name c ) 1.0 -60.0 30.0 2

!!	50	6.6 Hz no constraint

!!	51	8.4 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

!!	53	7.3 Hz no constraint

!!	54	7.4 Hz no constraint

!!	55	3.4 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

!!	57	5.4 Hz
assign (resid   56 and name c )    (resid    57 and name n ) 
       (resid   57 and name ca)    (resid    57 and name c ) 1.0 -75.0 30.0 2

!!	58	4.0 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	5.5 Hz
assign (resid   58 and name c )    (resid    59 and name n ) 
       (resid   59 and name ca)    (resid    59 and name c ) 1.0 -75.0 30.0 2

!!	60	9.0 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 30.0 2

!!	61	6.5 Hz no constraint

!!	64	2.8 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	7.8 Hz no constraint 

!!	66	5.0 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	4.3 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	4.0 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	4.9 Hz
assign (resid   68 and name c )    (resid    69 and name n ) 
       (resid   69 and name ca)    (resid    69 and name c ) 1.0 -60.0 30.0 2

!!	70	4.3 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	4.4 Hz
assign (resid   70 and name c )    (resid    71 and name n ) 
       (resid   71 and name ca)    (resid    71 and name c ) 1.0 -60.0 30.0 2

!!	72	4.3 Hz
assign (resid   71 and name c )    (resid    72 and name n ) 
       (resid   72 and name ca)    (resid    72 and name c ) 1.0 -60.0 30.0 2

!!	73	8.8 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

!!	75	9.2 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 30.0 2

!!	76	7.9 Hz no constraint
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 40.0 2      
end

set message=on echo=on end
!!This is the 3d NOE constraint table after full assignments are made 12/16/98 
!! Cutoffs used are 8.5,3.5,and 1.3E+05

class = un2              

assign (resid 12 and name HN ) (resid 12 and name HA ) 2.3 0.5 0.5! obs
assign (resid 12 and name HN ) (resid 11 and name HA ) 2.3 0.5 0.5! obs
assign (resid 12 and name HN ) (resid 11 and name HB ) 3.8 2.0 1.0! obs
assign (resid 13 and name HN ) (resid 13 and name HA ) 2.8 1.0 0.5! 3.80E+05
assign (resid 13 and name HN ) (resid 12 and name HA ) 2.3 0.5 0.5! 1.40E+06
assign (resid 13 and name HN ) (resid 13 and name HG ) 2.8 1.0 0.5! 4.90E+05
assign (resid 14 and name HN ) (resid 15 and name HN ) 3.3 1.5 1.0! 1.10E+05
assign (resid 14 and name HN ) (resid 13 and name HA ) 2.3 0.5 0.5! 1.10E+06
assign (resid 14 and name HN ) (resid 14 and name HA ) 2.8 1.0 0.5! 3.50E+05  
assign (resid 15 and name HN ) (resid 14 and name HA ) 2.3 0.5 0.5! 1.40E+06
assign (resid 16 and name HN ) (resid 15 and name HA ) 2.8 1.0 0.5! 4.70E+05
assign (resid 16 and name HN ) (resid 16 and name HA ) 2.8 1.0 0.5! obs
assign (resid 16 and name HN ) (resid 15 and name HB ) 3.3 1.5 1.0! 2.60E+05
assign (resid 16 and name HN ) (resid 16 and name HB1 ) 3.3 1.5 1.0! 2.00E+05 
assign (resid 16 and name HN ) (resid 16 and name HB2 ) 3.3 1.5 1.0! 2.80E+05
assign (resid 18 and name HN ) (resid 19 and name HN ) 2.3 0.5 0.5! 1.30E+06
assign (resid 18 and name HN ) (resid 17 and name HA ) 2.3 0.5 0.5! 2.60E+06
assign (resid 18 and name HN ) (resid 18 and name HA ) 2.3 0.5 0.5! 1.10E+06 
assign (resid 18 and name HN ) (resid 17 and name HB1 ) 2.8 1.0 0.5! 5.50E+05 
assign (resid 18 and name HN ) (resid 17 and name HB2 ) 3.3 1.5 1.0! 2.80E+05
assign (resid 18 and name HN ) (resid 18 and name HG ) 2.8 1.0 0.5! 6.50E+05
assign (resid 19 and name HN ) (resid 20 and name HB ) 3.8 2.0 1.0! obs 
assign (resid 19 and name HN ) (resid 17 and name HA ) 3.3 1.5 1.0! 1.50E+05 
assign (resid 19 and name HN ) (resid 19 and name HA ) 2.3 0.5 0.5! 1.40E+06
assign (resid 19 and name HN ) (resid 18 and name HA ) 3.3 1.5 1.0! 3.00E+05
assign (resid 19 and name HN ) (resid 17 and name HB1 ) 3.3 1.5 1.0! 3.00E+05
assign (resid 19 and name HN ) (resid 17 and name HB2 ) 2.8 1.0 0.5! 5.50E+05
assign (resid 19 and name HN ) (resid 18 and name HG ) 2.8 1.0 0.5! 4.80E+05 
assign (resid 20 and name HN ) (resid 19 and name HA ) 3.3 1.5 1.0! 1.80E+05 
assign (resid 20 and name HN ) (resid 19 and name HN ) 2.3 0.5 0.5! 9.20E+05
assign (resid 20 and name HN ) (resid 21 and name HN ) 2.8 1.0 0.5! 6.80E+05
assign (resid 20 and name HN ) (resid 20 and name HA ) 3.3 1.5 1.0! 2.50E+05
assign (resid 20 and name HN ) (resid 17 and name HB2 ) 3.3 1.5 1.0! 1.90E+05
assign (resid 20 and name HN ) (resid 20 and name HB ) 2.8 1.0 0.5! 6.60E+05
assign (resid 21 and name HN ) (resid 22 and name HB ) 3.8 2.0 1.0! obs 
assign (resid 21 and name HN ) (resid 22 and name HN ) 2.8 1.0 0.5! 5.00E+05
assign (resid 21 and name HN ) (resid 21 and name HA ) 3.3 1.5 1.0! 1.90E+05
assign (resid 21 and name HN ) (resid 21 and name HG ) 2.8 1.0 0.5! 4.00E+05
assign (resid 21 and name HN ) (resid 20 and name HA ) 3.3 1.5 1.0! 1.90E+05
assign (resid 21 and name HN ) (resid 18 and name HA ) 3.8 2.0 1.0! obs
assign (resid 21 and name HN ) (resid 19 and name HN ) 3.8 2.0 1.0! obs
assign (resid 21 and name HN ) (resid 20 and name HB ) 3.3 1.5 1.0! 1.60E+05
assign (resid 21 and name HN ) (resid 21 and name HB1 ) 3.3 1.5 1.0! obs
assign (resid 21 and name HN ) (resid 21 and name HB2 ) 3.3 1.5 1.0! 2.20E+05 
assign (resid 22 and name HN ) (resid 23 and name HN ) 3.8 2.0 1.0! obs 
assign (resid 22 and name HN ) (resid 21 and name HA ) 3.3 1.5 1.0! obs 
assign (resid 22 and name HN ) (resid 19 and name HA ) 3.3 1.5 1.0! obs 
assign (resid 22 and name HN ) (resid 22 and name HA ) 2.8 1.0 0.5! 4.90E+05
assign (resid 22 and name HN ) (resid 22 and name HB ) 2.8 1.0 0.5! 6.70E+05
assign (resid 22 and name HN ) (resid 21 and name HB1 ) 3.3 1.5 1.0! obs
assign (resid 22 and name HN ) (resid 21 and name HB2 ) 3.3 1.5 1.0! 2.70E+05 
assign (resid 23 and name HN ) (resid 23 and name HA ) 3.3 1.5 1.0! obs 
assign (resid 23 and name HN ) (resid 22 and name HA ) 3.3 1.5 1.0! obs
assign (resid 24 and name HN ) (resid 24 and name HA ) 3.3 1.5 1.0! 3.20E+05
assign (resid 24 and name HN ) (resid 23 and name HA ) 2.8 1.0 0.5! 3.50E+05 
assign (resid 24 and name HN ) (resid 24 and name HB ) 2.8 1.0 0.5! 4.30E+05
assign (resid 25 and name HN ) (resid 25 and name HA ) 2.3 0.5 0.5! 2.60E+06 
assign (resid 26 and name HN ) (resid 27 and name HN ) 2.8 1.0 0.5! 5.00E+05
assign (resid 26 and name HN ) (resid 25 and name HA ) 2.3 0.5 0.5! 2.90E+06
assign (resid 26 and name HN ) (resid 26 and name HA ) 2.3 0.5 0.5! 1.00E+06 
assign (resid 27 and name HN ) (resid 27 and name HA ) 2.3 0.5 0.5! 1.00E+06
assign (resid 27 and name HN ) (resid 26 and name HA ) 3.3 1.5 1.0! 2.50E+05
assign (resid 27 and name HN ) (resid 25 and name HA ) 3.3 1.5 1.0! obs 
assign (resid 28 and name HN ) (resid 27 and name HN ) 2.8 1.0 0.5! 6.00E+05
assign (resid 28 and name HN ) (resid 27 and name HA ) 3.8 2.0 1.0! 1.20E+05 
assign (resid 28 and name HN ) (resid 26 and name HA ) 3.8 2.0 1.0! 1.00E+05 
assign (resid 29 and name HN ) (resid 28 and name HN ) 2.8 1.0 0.5! 1.40E+06*
assign (resid 29 and name HN ) (resid 29 and name HA ) 3.3 1.5 1.0! 3.30E+05
assign (resid 29 and name HN ) (resid 26 and name HA ) 3.3 1.5 1.0! 1.90E+05
assign (resid 29 and name HN ) (resid 29 and name HG ) 2.8 1.0 0.5! 7.40E+05
assign (resid 29 and name HN ) (resid 29 and name HB1 ) 2.8 1.0 0.5! 4.90E+05
assign (resid 29 and name HN ) (resid 29 and name HB2 ) 2.3 0.5 0.5! 9.70E+05
assign (resid 31 and name HN ) (resid 30 and name HA ) 2.3 0.5 0.5! 2.80E+06
assign (resid 31 and name HN ) (resid 31 and name HA ) 2.8 1.0 0.5! 6.40E+05
assign (resid 31 and name HN ) (resid 30 and name HB1 ) 2.8 1.0 0.5! 4.70E+05
assign (resid 31 and name HN ) (resid 30 and name HB2 ) 3.3 1.5 1.0! 2.20E+05 
assign (resid 32 and name HN ) (resid 33 and name HN ) 3.3 1.5 1.0! 2.80E+05
assign (resid 32 and name HN ) (resid 31 and name HN ) 3.8 2.0 1.0! obs
assign (resid 32 and name HN ) (resid 31 and name HA ) 2.8 1.0 0.5! 5.90E+05
assign (resid 33 and name HN ) (resid 33 and name HA ) 3.3 1.5 1.0! 2.00E+05
assign (resid 33 and name HN ) (resid 31 and name HA ) 3.8 2.0 1.0! obs
assign (resid 33 and name HN ) (resid 33 and name HB ) 2.8 1.0 0.5! 7.20E+05
assign (resid 34 and name HN ) (resid 33 and name HA ) 2.8 1.0 0.5! 7.20E+05
assign (resid 34 and name HN ) (resid 33 and name HN ) 3.3 1.5 1.0! 2.40E+05
assign (resid 34 and name HN ) (resid 34 and name HA ) 3.3 1.5 1.0! obs
assign (resid 36 and name HN ) (resid 36 and name HA ) 2.8 1.0 0.5! 3.70E+05 
assign (resid 36 and name HN ) (resid 35 and name HA ) 3.3 1.5 1.0! obs 
assign (resid 36 and name HN ) (resid 36 and name HB2 ) 2.8 1.0 0.5! obs
assign (resid 36 and name HN ) (resid 36 and name HB1 ) 2.8 1.0 0.5! 7.70E+05
assign (resid 37 and name HN ) (resid 36 and name HN ) 2.3 0.5 0.5! 7.00E+05*
assign (resid 37 and name HN ) (resid 36 and name HA ) 3.3 1.5 1.0! 1.00E+05*
assign (resid 37 and name HN ) (resid 36 and name HB1 ) 3.8 2.0 1.0! 1.10E+05 
assign (resid 37 and name HN ) (resid 37 and name HB1 ) 3.8 2.0 1.0! 1.10E+05 
assign (resid 37 and name HN ) (resid 37 and name HB2 ) 3.3 1.5 1.0! 3.10E+05 
assign (resid 38 and name HN ) (resid 39 and name HN ) 3.3 1.5 1.0! 1.40E+05
assign (resid 38 and name HN ) (resid 37 and name HN ) 3.3 1.5 1.0! 2.50E+05
assign (resid 38 and name HN ) (resid 38 and name HA ) 3.3 1.5 1.0! 2.60E+05 
assign (resid 39 and name HN ) (resid 38 and name HA ) 3.8 2.0 1.0! obs  
assign (resid 40 and name HN ) (resid 39 and name HN ) 2.8 1.0 0.5! 5.60E+05
assign (resid 40 and name HN ) (resid 41 and name HN ) 2.3 0.5 0.5! 9.00E+05
assign (resid 40 and name HN ) (resid 40 and name HA ) 2.8 1.0 0.5! 4.60E+05
assign (resid 40 and name HN ) (resid 39 and name HA ) 3.8 2.0 1.0! 1.00E+05 
assign (resid 40 and name HN ) (resid 40 and name HB1 ) 2.8 1.0 0.5! 4.20E+05 
assign (resid 40 and name HN ) (resid 40 and name HB2 ) 2.8 1.0 0.5! 7.70E+05
assign (resid 40 and name HN ) (resid 37 and name HB2 ) 3.8 2.0 1.0! 1.00E+05 
assign (resid 40 and name HN ) (resid 37 and name HB1 ) 3.3 1.5 1.0! 1.40E+05 
assign (resid 41 and name HN ) (resid 40 and name HA ) 3.8 2.0 1.0! obs  
assign (resid 41 and name HN ) (resid 40 and name HB2 ) 3.3 1.5 1.0! 1.40E+05  
assign (resid 41 and name HN ) (resid 40 and name HB1 ) 3.3 1.5 1.0! obs  
assign (resid 41 and name HN ) (resid 41 and name HD2 ) 3.3 1.5 1.0! 2.50E+05
assign (resid 41 and name HN ) (resid 42 and name HN ) 2.8 1.0 0.5! 5.60E+05
assign (resid 41 and name HN ) (resid 41 and name HA ) 3.3 1.5 1.0! 2.40E+05
assign (resid 41 and name HN ) (resid 41 and name HB1 ) 3.3 1.5 1.0! 3.10E+05
assign (resid 41 and name HN ) (resid 41 and name HB2 ) 2.8 1.0 0.5! 4.50E+05
assign (resid 42 and name HN ) (resid 41 and name HA ) 3.3 1.5 1.0! 2.90E+05
assign (resid 42 and name HN ) (resid 42 and name HA ) 3.3 1.5 1.0! 1.60E+05 
assign (resid 42 and name HN ) (resid 42 and name HG ) 3.3 1.5 1.0! 1.60E+05
assign (resid 42 and name HN ) (resid 42 and name HB2 ) 2.8 1.0 0.5! 4.00E+05
assign (resid 42 and name HN ) (resid 42 and name HB1 ) 2.8 1.0 0.5! obs
assign (resid 42 and name HN ) (resid 40 and name HA ) 3.8 2.0 1.0! obs
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assign (resid 27 and name HN ) (resid 26 and name HB# ) 2.3 0.5 1.0! 1.10E+06
assign (resid 28 and name HN ) (resid 27 and name HB# ) 3.3 1.5 1.5! obs    
assign (resid 28 and name HN ) (resid 27 and name HG# ) 3.3 1.5 1.5! 1.90E+05
assign (resid 28 and name HN ) (resid 24 and name HG2# ) 3.8 2.0 1.5! 8.00E+04
assign (resid 28 and name HN ) (resid 28 and name HB# ) 3.3 1.5 1.5! try 
assign (resid 29 and name HN ) (resid 29 and name HD1# ) 2.8 1.0 1.0! 3.80E+05
assign (resid 29 and name HN ) (resid 29 and name HD2# ) 3.3 1.5 1.5! 2.00E+05
assign (resid 31 and name HN ) (resid 31 and name HB# ) 2.3 0.5 1.0! 1.90E+06
assign (resid 31 and name HN ) (resid 31 and name HG# ) 2.8 1.0 1.0! 6.00E+05
assign (resid 31 and name HN ) (resid 30 and name HG# ) 3.8 2.0 1.5! obs
assign (resid 31 and name HN ) (resid 31 and name HD# ) 3.8 2.0 1.5! obs
assign (resid 32 and name HN ) (resid 32 and name HA# ) 3.3 1.5 1.5! 3.00E+05 
assign (resid 32 and name HN ) (resid 31 and name HB# ) 3.3 1.5 1.5! 1.70E+05
assign (resid 32 and name HN ) (resid 31 and name HG# ) 3.8 2.0 1.5! 1.20E+05
assign (resid 33 and name HN ) (resid 32 and name HA# ) 3.8 2.0 1.5! obs    
assign (resid 33 and name HN ) (resid 33 and name HG1# ) 3.3 1.5 1.5! 1.60E+05 
assign (resid 33 and name HN ) (resid 33 and name HG2# ) 2.8 1.0 1.0! 4.80E+05 
assign (resid 34 and name HN ) (resid 33 and name HG1# ) 3.3 1.5 1.5! 3.40E+05 
assign (resid 34 and name HN ) (resid 33 and name HG2# ) 3.3 1.5 1.5! 2.20E+05 
assign (resid 34 and name HN ) (resid 34 and name HB# ) 2.8 1.0 1.0! 4.70E+05
assign (resid 36 and name HN ) (resid 35 and name HB# ) 3.3 1.5 1.5! 1.40E+05
assign (resid 36 and name HN ) (resid 35 and name HD# ) 3.3 1.5 1.5! obs
assign (resid 36 and name HN ) (resid 34 and name HB# ) 3.8 2.0 1.5! obs
assign (resid 36 and name HN ) (resid 35 and name HG# ) 2.8 1.0 1.0! 3.80E+05
assign (resid 37 and name HN ) (resid 37 and name HG# ) 3.8 2.0 1.5! obs
assign (resid 37 and name HN ) (resid 34 and name HB# ) 3.8 2.0 1.5! 1.25E+05 
assign (resid 38 and name HN ) (resid 38 and name HB# ) 2.8 1.0 1.0! 5.50E+05
assign (resid 38 and name HN ) (resid 38 and name HG# ) 3.3 1.5 1.5! 1.80E+05
assign (resid 38 and name HN ) (resid 38 and name HD# ) 3.3 1.5 1.5! 1.40E+05
assign (resid 39 and name HN ) (resid 38 and name HB# ) 3.3 1.5 1.5! obs    
assign (resid 40 and name HD2# ) (resid 40 and name HB2 ) 3.3 1.5 1.5! 2.60E+05
assign (resid 40 and name HD2# ) (resid 40 and name HB1 ) 3.3 1.5 1.5! 2.40E+05
assign (resid 40 and name HD2# ) (resid 37 and name HB1 ) 3.8 2.0 1.5! 1.20E+05
assign (resid 40 and name HD2# ) (resid 37 and name HB2 ) 3.3 1.5 1.5! 1.50E+05
assign (resid 40 and name HD2# ) (resid 37 and name HG# ) 3.8 2.0 1.5! obs
assign (resid 40 and name HN ) (resid 39 and name HB# ) 3.8 2.0 1.5! obs
assign (resid 40 and name HN ) (resid 39 and name HG# ) 3.3 1.5 1.5! obs
assign (resid 42 and name HN ) (resid 42 and name HD1# ) 3.3 1.5 1.5! 2.20E+05
assign (resid 42 and name HN ) (resid 42 and name HD2# ) 3.8 2.0 1.5! obs
assign (resid 43 and name HN ) (resid 42 and name HD2# ) 3.3 1.5 1.5! 1.70E+05
assign (resid 43 and name HN ) (resid 42 and name HD1# ) 3.3 1.5 1.5! 2.00E+05
assign (resid 44 and name HN ) (resid 44 and name HB# ) 2.8 1.0 1.0! 4.50E+05 
assign (resid 44 and name HN ) (resid 43 and name HB# ) 2.8 1.0 1.0! 3.80E+05 
assign (resid 45 and name HN ) (resid 44 and name HB# ) 2.8 1.0 1.0! 6.20E+05
assign (resid 45 and name HN ) (resid 45 and name HG# ) 3.3 1.5 1.5! 1.90E+05
assign (resid 45 and name HN ) (resid 43 and name HB# ) 3.3 1.5 1.5! 2.10E+05
assign (resid 45 and name HN ) (resid 45 and name HB# ) 2.3 0.5 1.0! 8.50E+05
assign (resid 46 and name HN ) (resid 45 and name HB# ) 2.8 1.0 1.0! 8.10E+05
assign (resid 46 and name HN ) (resid 43 and name HB# ) 3.8 2.0 1.5! obs
assign (resid 47 and name HN ) (resid 47 and name HD# ) 3.3 1.5 1.5! 3.00E+05
assign (resid 48 and name HN ) (resid 48 and name HB# ) 2.3 0.5 1.0! 1.00E+06
assign (resid 48 and name HN ) (resid 48 and name HG# ) 2.3 0.5 1.0! 1.10E+06 
assign (resid 48 and name HN ) (resid 49 and name HB# ) 3.8 2.0 1.5! obs 
assign (resid 49 and name HN ) (resid 48 and name HB# ) 2.8 1.0 1.0! 6.00E+05
assign (resid 49 and name HN ) (resid 49 and name HB# ) 2.3 0.5 1.0! 2.90E+06
assign (resid 49 and name HN ) (resid 48 and name HG# ) 3.8 2.0 1.5! 1.10E+05
assign (resid 49 and name HN ) (resid 50 and name HG2# ) 3.3 1.5 1.5! 1.40E+05
assign (resid 49 and name HN ) (resid 50 and name HG1# ) 3.8 2.0 1.5! obs
assign (resid 50 and name HN ) (resid 49 and name HB# ) 2.3 0.5 1.0! 8.60E+05 
assign (resid 50 and name HN ) (resid 50 and name HG2# ) 2.3 0.5 1.0! 1.30E+06
assign (resid 50 and name HN ) (resid 50 and name HG1# ) 3.3 1.5 1.5! 1.40E+05
assign (resid 51 and name HN ) (resid 51 and name HD# ) 2.8 1.0 1.0! 5.40E+05
assign (resid 51 and name HN ) (resid 52 and name HA# ) 3.3 1.5 1.5! 2.00E+05
assign (resid 51 and name HN ) (resid 50 and name HG2# ) 3.3 1.5 1.5! 1.60E+05
assign (resid 51 and name HN ) (resid 50 and name HG1# ) 2.8 1.0 1.0! 3.70E+05
assign (resid 52 and name HN ) (resid 52 and name HA# ) 2.3 0.5 1.0! 1.90E+06
assign (resid 53 and name HN ) (resid 52 and name HA# ) 2.8 1.0 1.0! 6.60E+05
assign (resid 53 and name HN ) (resid 48 and name HG# ) 3.3 1.5 1.5! obs
assign (resid 53 and name HN ) (resid 48 and name HB# ) 3.8 2.0 1.5! obs
assign (resid 53 and name HN ) (resid 48 and name HD# ) 3.8 2.0 1.5! obs
assign (resid 53 and name HN ) (resid 53 and name HG# ) 3.3 1.5 1.5! 4.00E+05
assign (resid 53 and name HN ) (resid 53 and name HE# ) 3.3 1.5 1.5! 2.40E+05
assign (resid 54 and name HN ) (resid 53 and name HG# ) 3.3 1.5 1.5! 1.50E+05
assign (resid 54 and name HN ) (resid 53 and name HE# ) 2.8 1.0 1.0! obs
assign (resid 54 and name HN ) (resid 54 and name HG2# ) 2.3 0.5 1.0! 1.60E+06
assign (resid 54 and name HN ) (resid 57 and name HB# ) 2.8 1.0 1.0! 1.60E+06*
assign (resid 55 and name HN ) (resid 54 and name HG2# ) 2.8 1.0 1.0! 5.00E+05
assign (resid 55 and name HN ) (resid 55 and name HG# ) 3.3 1.5 1.5! 3.00E+05
assign (resid 56 and name HN ) (resid 56 and name HB# ) 3.3 1.5 1.5! 2.00E+05 
assign (resid 57 and name HN ) (resid 56 and name HB# ) 3.3 1.5 1.5! 3.00E+05
assign (resid 57 and name HN ) (resid 57 and name HB# ) 2.3 0.5 1.0! 1.30E+06
assign (resid 57 and name HN ) (resid 54 and name HG2# ) 3.3 1.5 1.5! 2.10E+05
assign (resid 58 and name HN ) (resid 58 and name HD# ) 2.8 1.0 1.0! 3.80E+05
assign (resid 58 and name HN ) (resid 61 and name HD1# )3.8 2.0 1.5! 1.20E+05
assign (resid 58 and name HN ) (resid 47 and name HE# ) 3.3 1.5 1.5! 1.70E+05
assign (resid 58 and name HN ) (resid 57 and name HB# ) 2.3 0.5 1.0! 1.10E+06
assign (resid 58 and name HN ) (resid 53 and name HG# ) 3.3 1.5 1.0! 1.70E+05
assign (resid 59 and name HN ) (resid 58 and name HD# ) 3.3 1.5 1.5! 2.20E+05
assign (resid 59 and name HN ) (resid 59 and name HB# ) 2.3 0.5 1.0! 1.90E+06
assign (resid 60 and name HN ) (resid 59 and name HB# ) 3.3 1.5 1.5! 2.60E+05 
assign (resid 60 and name HN ) (resid 61 and name HD1# ) 3.8 2.0 1.5! obs 
assign (resid 60 and name HN ) (resid 61 and name HD2# ) 3.8 2.0 1.5! obs 
assign (resid 60 and name HD2# ) (resid 60 and name HB1 ) 3.3 1.5 1.5! 1.30E+05
assign (resid 60 and name HD2# ) (resid 60 and name HB2 ) 3.3 1.5 1.5! 3.40E+05
assign (resid 61 and name HN ) (resid 59 and name HB# ) 3.3 1.5 1.5! 2.30E+05
assign (resid 61 and name HN ) (resid 61 and name HD2# ) 2.8 1.0 1.0! 5.30E+05
assign (resid 61 and name HN ) (resid 61 and name HD1# ) 3.3 1.5 1.5! 2.90E+05
assign (resid 64 and name HN ) (resid 63 and name HB# ) 2.8 1.0 1.0! 4.90E+05
assign (resid 64 and name HN ) (resid 63 and name HD## ) 3.3 1.5 1.5! 2.70E+05
assign (resid 65 and name HN ) (resid 65 and name HG# ) 3.3 1.5 1.5! obs
assign (resid 65 and name HN ) (resid 62 and name HG# ) 3.3 1.5 1.5! obs
assign (resid 65 and name HN ) (resid 62 and name HD# ) 3.8 2.0 1.5! obs
assign (resid 65 and name HN ) (resid 65 and name HB# ) 2.8 1.0 1.0! 4.15E+05
assign (resid 66 and name HN ) (resid 66 and name HG# ) 3.3 1.5 1.5! 2.90E+05
assign (resid 66 and name HN ) (resid 65 and name HG# ) 3.3 1.5 1.5! 3.40E+05
assign (resid 66 and name HN ) (resid 65 and name HB# ) 3.3 1.5 1.5! 1.90E+05
assign (resid 66 and name HN ) (resid 61 and name HD1# ) 3.8 2.0 1.5! obs
assign (resid 66 and name HE2# ) (resid 59 and name HA ) 3.3 1.5 1.5! 3.50E+05* 
assign (resid 66 and name HE2# ) (resid 65 and name HG# ) 3.3 1.5 1.5! 2.50E+05
assign (resid 66 and name HE2# ) (resid 66 and name HG# ) 2.8 1.0 1.0! 4.50E+05
assign (resid 66 and name HE2# ) (resid 66 and name HA  ) 3.3 1.5 1.5! obs
assign (resid 67 and name HN ) (resid 67 and name HG# ) 2.8 1.0 1.0! 8.00E+05
assign (resid 67 and name HN ) (resid 66 and name HG# ) 3.3 1.5 1.5! 2.20E+05
assign (resid 67 and name HN ) (resid 63 and name HD## ) 3.3 1.5 1.5! 2.40E+05
assign (resid 67 and name HN ) (resid 65 and name HG# ) 3.8 2.0 1.5! 1.70E+05*
assign (resid 67 and name HE2# ) (resid 67 and name HG# ) 3.3 1.5 1.5! 3.00E+05
assign (resid 67 and name HE2# ) (resid 63 and name HD## ) 3.3 1.5 1.5! 3.00E+05
assign (resid 68 and name HN ) (resid 68 and name HB# ) 2.3 0.5 1.0! 9.90E+05 
assign (resid 68 and name HD2# ) (resid 68 and name HB# ) 2.8 1.0 1.0! 4.00E+05
assign (resid 68 and name HD2# ) (resid 65 and name HA ) 3.8 2.0 1.5! 1.20E+05
assign (resid 69 and name HN ) (resid 68 and name HB# ) 2.3 0.5 1.0! 1.00E+06 
assign (resid 69 and name HN ) (resid 69 and name HD1# ) 2.8 1.0 1.0! 5.20E+05
assign (resid 69 and name HN ) (resid 69 and name HD2# ) 2.8 1.0 1.0! 5.00E+05 
assign (resid 69 and name HN ) (resid 58 and name HE# ) 3.8 2.0 1.5! obs 
assign (resid 70 and name HN ) (resid 68 and name HB# ) 3.3 1.5 1.5! 1.70E+05
assign (resid 70 and name HN ) (resid 51 and name HE# ) 3.8 2.0 1.5! obs
assign (resid 70 and name HN ) (resid 70 and name HG# ) 2.8 1.0 1.0! 5.00E+05
assign (resid 70 and name HN ) (resid 70 and name HB# ) 2.3 0.5 1.0! 1.30E+06 
assign (resid 71 and name HN ) (resid 70 and name HB# ) 2.8 1.0 1.0! 4.30E+05
assign (resid 71 and name HN ) (resid 71 and name HB# ) 2.3 0.5 1.0! 1.90E+06
assign (resid 71 and name HN ) (resid 71 and name HG# ) 2.8 1.0 1.0! 4.00E+05 
assign (resid 72 and name HN ) (resid 71 and name HG# ) 3.8 2.0 1.5! obs
assign (resid 72 and name HN ) (resid 72 and name HG# ) 2.8 1.0 1.0! 4.90E+05
assign (resid 72 and name HN ) (resid 71 and name HB# ) 2.3 0.5 1.0! 9.70E+05
assign (resid 72 and name HN ) (resid 71 and name HD# ) 3.8 2.0 1.5! obs
assign (resid 73 and name HN ) (resid 73 and name HB# ) 2.8 1.0 1.0! 4.50E+05 
assign (resid 73 and name HN ) (resid 73 and name HD# ) 3.3 1.5 1.5! 2.50E+05
assign (resid 74 and name HN ) (resid 74 and name HA# ) 2.3 0.5 1.0! 1.00E+06
assign (resid 74 and name HN ) (resid 73 and name HD# ) 3.3 1.5 1.5! 1.80E+05
assign (resid 74 and name HN ) (resid 73 and name HB# ) 3.8 2.0 1.5! obs
assign (resid 75 and name HN ) (resid 74 and name HA# ) 3.3 1.5 1.5! 2.00E+05 
assign (resid 75 and name HN ) (resid 75 and name HD## ) 3.3 1.5 1.5! 1.90E+05
assign (resid 75 and name HN ) (resid 75 and name HB# ) 2.8 1.0 1.0! 3.40E+05
assign (resid 75 and name HN ) (resid 73 and name HB# ) 3.8 2.0 1.5! obs
assign (resid 76 and name HN ) (resid 76 and name HD# ) 3.3 1.5 1.5! 1.70E+05
assign (resid 76 and name HN ) (resid 75 and name HD## ) 3.8 2.0 1.5! obs
assign (resid 76 and name HN ) (resid 75 and name HB# ) 3.3 1.5 1.5! obs
assign (resid 76 and name HN ) (resid 70 and name HB# ) 3.8 2.0 1.5! obs
                
!!This file contains all the constraints as of 12/17/98 afterfull assignment 
!!Felix volume build ups are used whenever they agrred with intensity and volume data from nmrv
!!Roughly the cutoffs for the volume build up was 2.5, 3.15 and 3.5

class = unamb
assign (resid 11 and name HB    ) (resid 11 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 16 and name HN    ) (resid 41 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 16 and name HN    ) (resid 41 and name HB1   ) 3.8 2.0 1.0! obs
assign (resid 16 and name HN    ) (resid 41 and name HB2   ) 3.8 2.0 1.0! obs
assign (resid 16 and name HN    ) (resid 42 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 16 and name HB1   ) (resid 16 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 17 and name HB1   ) (resid 17 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 17 and name HB1   ) (resid 16 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 21 and name HB2   ) (resid 18 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 42 and name HA    ) (resid 18 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 17 and name HA    ) (resid 18 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 20 and name HB    ) (resid 20 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 21 and name HB2   ) (resid 21 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 21 and name HA    ) (resid 21 and name HG    ) 3.8 2.0 1.0! obs
assign (resid 21 and name HN    ) (resid 19 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 21 and name HB2   ) (resid 21 and name HG    ) 2.3 0.5 0.5! obs
assign (resid 24 and name HB    ) (resid 24 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 29 and name HB2   ) (resid 29 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 30 and name HB1   ) (resid 30 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 33 and name HA    ) (resid 33 and name HB    ) 3.8 2.0 1.0! obs
assign (resid 36 and name HB1   ) (resid 36 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 40 and name HB1   ) (resid 40 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 41 and name HD2   ) (resid 40 and name HN    ) 3.3 1.5 1.0! obs
assign (resid 41 and name HD2   ) (resid 33 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 46 and name HB1   ) (resid 43 and name HA   ) 3.8 2.0 1.5! obs
assign (resid 45 and name HN    ) (resid 46 and name HA   ) 3.8 2.0 1.5! obs
assign (resid 51 and name HB1   ) (resid 51 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 51 and name HZ    ) (resid 69 and name HB1   ) 3.3 1.5 1.0! obs
assign (resid 51 and name HZ    ) (resid 75 and name HG    ) 3.3 1.5 1.0! obs
assign (resid 51 and name HZ    ) (resid 39 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 60 and name HB1   ) (resid 60 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 60 and name HB1   ) (resid 57 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 60 and name HB2   ) (resid 57 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 61 and name HB1   ) (resid 61 and name HG    ) 3.3 1.5 1.0! obs
assign (resid 61 and name HB2   ) (resid 61 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 61 and name HB1   ) (resid 61 and name HB2   ) 2.8 1.0 0.5! obs
assign (resid 61 and name HA    ) (resid 61 and name HG    ) 3.3 1.5 1.0! obs
assign (resid 64 and name HB1   ) (resid 64 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 64 and name HD1   ) (resid 64 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 69 and name HB1   ) (resid 69 and name HB2   ) 2.3 0.5 0.5! obs
assign (resid 69 and name HB1   ) (resid 69 and name HG    ) 2.3 0.5 0.5! obs
assign (resid 72 and name HB1   ) (resid 72 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 72 and name HB2   ) (resid 72 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 47 and name HZ    ) (resid 58 and name HB1   ) 2.8 1.0 0.5! obs
assign (resid 47 and name HZ    ) (resid 58 and name HB2   ) 2.8 1.0 0.5! obs
assign (resid 53 and name HA    ) (resid 53 and name HB1   ) 2.8 1.0 0.5! obs
assign (resid 53 and name HA    ) (resid 53 and name HB2   ) 2.8 1.0 0.5! obs
assign (resid 58 and name HB1   ) (resid 58 and name HA    ) 2.8 1.0 0.5! 2.70e+00 3.02e+05 -3.62e+07
assign (resid 67 and name HA    ) (resid 67 and name HB1   ) 3.3 1.5 1.0! 2.72e+00 2.89e+05 -1.57e+07
assign (resid 67 and name HA    ) (resid 67 and name HB2   ) 3.3 1.5 1.0! 2.72e+00 2.89e+05 -1.57e+07
assign (resid 58 and name HB2   ) (resid 58 and name HA    ) 2.8 1.0 0.5! 2.70e+00 3.02e+05 -3.62e+07
assign (resid 22 and name HA    ) (resid 22 and name HB    ) 2.3 0.5 0.5! 2.24e+00 9.12e+05 -2.43e+0
assign (resid 42 and name HB2   ) (resid 42 and name HB1   ) 2.3 0.5 0.5! 2.40e+00 6.16e+05 1.42e+08
assign (resid 62 and name HB2   ) (resid 62 and name HB1   ) 2.3 0.5 0.5! 2.44e+00 5.48e+05 4.27e+07
assign (resid 76 and name HB2   ) (resid 76 and name HA    ) 2.8 1.0 0.5! 2.50e+00 4.72e+05 -2.10e+07
assign (resid 21 and name HB1   ) (resid 21 and name HB2   ) 2.3 0.5 0.5! 2.51e+00 4.60e+05 1.01e+08
assign (resid 21 and name HG    ) (resid 21 and name HB1   ) 2.8 1.0 0.5! 2.52e+00 4.52e+05 -2.57e+07
assign (resid 63 and name HG    ) (resid 63 and name HA    ) 3.3 1.5 1.0! 2.54e+00 4.37e+05 -4.26e+07
assign (resid 50 and name HA    ) (resid 50 and name HB    ) 2.8 1.0 0.5! 2.55e+00 4.28e+05 -1.42e+07
assign (resid 62 and name HB1   ) (resid 62 and name HA    ) 2.8 1.0 0.5! 2.55e+00 4.27e+05 -1.43e+07
assign (resid 76 and name HB1   ) (resid 76 and name HA    ) 2.8 1.0 0.5! 2.55e+00 4.22e+05 1.44e+06
assign (resid 46 and name HB2   ) (resid 46 and name HA    ) 2.8 1.0 0.5! 2.57e+00 4.00e+05 -5.21e+07
assign (resid 64 and name HZ2   ) (resid 64 and name HE1   ) 2.8 1.0 0.5! 2.66e+00 3.25e+05 3.82e+06
assign (resid 64 and name HD1   ) (resid 64 and name HE1   ) 2.3 0.5 0.5! 2.69e+00 3.10e+05 1.81e+07
assign (resid 64 and name HH2   ) (resid 64 and name HZ2   ) 2.3 0.5 0.5! 2.74e+00 2.77e+05 4.00e+07
assign (resid 15 and name HB    ) (resid 15 and name HA    ) 2.8 1.0 0.5! 2.76e+00 2.65e+05 -1.06e+06 
assign (resid 55 and name HA    ) (resid 55 and name HB1   ) 2.8 1.0 0.5! 2.78e+00 2.54e+05 -9.23e+06
assign (resid 64 and name HZ3   ) (resid 64 and name HE3   ) 2.8 1.0 0.5! 2.78e+00 2.51e+05 3.17e+07
assign (resid 64 and name HZ3   ) (resid 65 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 64 and name HA    ) (resid 65 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 37 and name HN    ) (resid 37 and name HA    ) 2.8 1.0 0.5! 2.85e+00 2.19e+05 -1.79e+07
assign (resid 18 and name HG    ) (resid 18 and name HA    ) 3.3 1.5 1.0! 2.85e+00 2.15e+05 -2.38e+07
assign (resid 41 and name HD2   ) (resid 40 and name HB1   ) 3.3 1.5 1.0! 2.87e+00 2.10e+05 -1.36e+07*
assign (resid 62 and name HB2   ) (resid 62 and name HA    ) 3.3 1.5 0.5! 2.88e+00 2.04e+05 -1.06e+07
assign (resid 46 and name HB2   ) (resid 46 and name HB1   ) 2.3 0.5 0.5! 2.89e+00 1.99e+05 9.96e+07
assign (resid 29 and name HB1   ) (resid 29 and name HA    ) 3.3 1.5 1.0! 2.90e+00 1.97e+05 -1.81e+07*
assign (resid 64 and name HE3   ) (resid 65 and name HA    ) 2.8 1.0 0.5! 2.92e+00 1.89e+05 -7.27e+06
assign (resid 29 and name HB1   ) (resid 29 and name HG    ) 2.8 1.0 0.5! 2.92e+00 1.88e+05 5.32e+06
assign (resid 29 and name HA    ) (resid 33 and name HB    ) 3.3 1.5 1.0! obs
assign (resid 28 and name HN    ) (resid 28 and name HA    ) 2.8 1.0 0.5! 2.93e+00 1.84e+05 -5.28e+06
assign (resid 55 and name HA    ) (resid 55 and name HB2   ) 2.8 1.0 0.5! 2.94e+00 1.81e+05 1.80e+06
assign (resid 64 and name HD1   ) (resid 62 and name HB2   ) 2.8 1.0 0.5! 3.09e+00 1.34e+05 -4.97e+06
assign (resid 64 and name HD1   ) (resid 62 and name HB1   ) 2.8 1.0 0.5! obs
assign (resid 21 and name HB1   ) (resid 29 and name HA    ) 3.3 1.5 1.0! 3.09e+00 1.34e+05 -8.77e+06
assign (resid 46 and name HB1   ) (resid 46 and name HA    ) 2.8 1.0 0.5! 3.11e+00 1.30e+05 1.40e+06*
assign (resid 41 and name HD2   ) (resid 40 and name HB2   ) 3.3 1.5 1.0! 3.12e+00 1.26e+05 -1.41e+07
assign (resid 58 and name HZ    ) (resid 66 and name HA    ) 3.3 1.5 1.0! 3.12e+00 1.26e+05 -4.26e+06
assign (resid 21 and name HA    ) (resid 21 and name HB1   ) 3.3 1.5 1.0! 3.14e+00 1.22e+05 -2.40e+06
assign (resid 41 and name HE1   ) (resid 33 and name HA    ) 2.8 1.0 0.5! 3.16e+00 1.18e+05 -4.12e+06*
assign (resid 51 and name HZ    ) (resid 70 and name HA    ) 2.8 1.0 0.5! 3.18e+00 1.13e+05 -3.20e+05*
assign (resid 47 and name HZ    ) (resid 55 and name HA    ) 2.8 1.0 0.5! 3.19e+00 1.10e+05 1.51e+06*
assign (resid 54 and name HA    ) (resid 55 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 54 and name HA    ) (resid 54 and name HB    ) 2.8 1.0 0.5! obs
assign (resid 58 and name HA    ) (resid 55 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 47 and name HZ    ) (resid 58 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 57 and name HN    ) (resid 54 and name HB    ) 3.3 1.5 1.0! obs
assign (resid 22 and name HN    ) (resid 21 and name HG    ) 3.3 1.5 1.0! 3.22e+00 1.04e+05 -4.10e+06
assign (resid 38 and name HN    ) (resid 37 and name HA    ) 3.3 1.5 1.0! 3.26e+00 9.74e+04 2.32e+06
assign (resid 15 and name HN    ) (resid 15 and name HB    ) 3.3 1.5 1.0! 3.27e+00 9.44e+04 -9.67e+06
assign (resid 69 and name HA    ) (resid 69 and name HG    ) 3.3 1.5 1.0! 3.28e+00 9.33e+04 -4.60e+06
assign (resid 54 and name HN    ) (resid 55 and name HN    ) 3.3 1.5 1.0! 3.30e+00 9.05e+04 -9.27e+06
assign (resid 54 and name HN    ) (resid 48 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 29 and name HN    ) (resid 28 and name HA    ) 3.3 1.5 1.0! 3.34e+00 8.39e+04 -7.56e+06
assign (resid 72 and name HN    ) (resid 69 and name HA    ) 3.3 1.5 1.0! 3.43e+00 7.09e+04 -4.13e+06
assign (resid 64 and name HN    ) (resid 63 and name HN    ) 3.8 2.0 1.0! 3.46e+00 6.76e+04 -1.26e+06
assign (resid 28 and name HN    ) (resid 25 and name HA    ) 3.3 1.5 1.0! 3.49e+00 6.43e+04 -6.88e+06
assign (resid 58 and name HA    ) (resid 61 and name HG    ) 3.3 1.5 1.0! 3.62e+00 5.13e+04 7.57e+06
assign (resid 25 and name HN    ) (resid 24 and name HB    ) 3.8 2.0 1.0! 3.72e+00 4.40e+04 -3.35e+06
assign (resid 43 and name HN    ) (resid 42 and name HB1   ) 3.3 1.5 1.0! 3.74e+00 4.28e+04 4.19e+06 
assign (resid 43 and name HN    ) (resid 42 and name HG    ) 3.8 2.0 1.5! obs 
assign (resid 43 and name HN    ) (resid 46 and name HB1   ) 3.8 2.0 1.0! 3.74e+00 4.24e+04 -1.92e+05
assign (resid 64 and name HE1   ) (resid 62 and name HB2   ) 3.3 1.5 1.0! 3.80e+00 3.88e+04 4.64e+05
assign (resid 15 and name HN    ) (resid 15 and name HA    ) 3.3 1.5 1.0! 3.81e+00 3.82e+04 -4.18e+06 
assign (resid 25 and name HN    ) (resid 24 and name HN    ) 3.3 1.5 1.0! 3.81e+00 3.80e+04 -2.31e+06
assign (resid 25 and name HN    ) (resid 26 and name HN    ) 3.8 2.0 1.0! obs
assign (resid 64 and name HE1   ) (resid 62 and name HB1   ) 3.3 1.5 1.0! 3.89e+00 3.36e+04 1.26e+06
assign (resid 63 and name HN    ) (resid 62 and name HB1   ) 3.8 2.0 1.0! 3.90e+00 3.31e+04 1.32e+06
assign (resid 63 and name HN    ) (resid 62 and name HB2   ) 3.8 2.0 1.0! obs
assign (resid 74 and name HN    ) (resid 76 and name HN    ) 3.8 2.0 1.0! 3.91e+00 3.25e+04 -2.94e+06
assign (resid 73 and name HN    ) (resid 70 and name HA    ) 3.8 2.0 1.0! 4.00e+00 2.85e+04 -2.52e+06
assign (resid 73 and name HN    ) (resid 71 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 40 and name HB1   ) (resid 40 and name HA    ) 2.8 1.0 0.5! 4.00e+00 2.83e+04 5.50e+06*
assign (resid 76 and name HB1   ) (resid 76 and name HB2   ) 2.8 1.0 0.5! 4.01e+00 2.80e+04 4.07e+08
assign (resid 43 and name HN    ) (resid 15 and name HB    ) 3.8 2.0 1.0! 4.03e+00 2.71e+04 1.62e+06
assign (resid 74 and name HN    ) (resid 72 and name HN    ) 3.8 2.0 1.0! 4.11e+00 2.40e+04 -1.93e+06
assign (resid 43 and name HN    ) (resid 42 and name HB2   ) 3.8 2.0 1.0! 4.19e+00 2.16e+04 2.49e+05*
assign (resid 39 and name HN    ) (resid 39 and name HA    ) 3.3 1.5 1.0! 4.55e+00 1.31e+04 2.47e+06*
assign (resid 39 and name HN    ) (resid 41 and name HN    ) 3.8 2.0 1.0! obs
assign (resid 42 and name HN    ) (resid 39 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 43 and name HN    ) (resid 46 and name HB2   ) 3.8 2.0 1.0! 4.61e+00 1.21e+04 1.03e+07*
assign (resid 29 and name HB1   ) (resid 29 and name HB2   ) 2.3 0.5 0.5! nan -3.60e+04 1.45e+08
assign (resid 40 and name HA    ) (resid 40 and name HB2   ) 3.8 2.0 1.0! observed
assign (resid 42 and name HB1   ) (resid 42 and name HA    ) 3.3 1.5 1.0! observed
assign (resid 42 and name HG    ) (resid 42 and name HA    ) 3.8 2.0 1.0! observed
assign (resid 16 and name HB1   ) (resid 16 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 16 and name HB2   ) (resid 16 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 17 and name HB1   ) (resid 17 and name HA    ) 2.3 0.5 0.5! obs
assign (resid 17 and name HB2   ) (resid 17 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 30 and name HB1   ) (resid 30 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 30 and name HB2   ) (resid 30 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 51 and name HB1   ) (resid 51 and name HA    ) 2.8 1.0 0.5! 2.90e+00 1.95e+05 -1.65e+07
assign (resid 51 and name HB2   ) (resid 51 and name HA    ) 2.8 1.0 0.5! 2.90e+00 1.95e+05 -1.65e+07
assign (resid 60 and name HB1   ) (resid 60 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 60 and name HB2   ) (resid 60 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 64 and name HB1   ) (resid 64 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 64 and name HB2   ) (resid 64 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 64 and name HD1   ) (resid 64 and name HB1   ) 2.8 1.0 0.5! obs
assign (resid 64 and name HD1   ) (resid 64 and name HB2   ) 3.3 1.5 1.0! obs
assign (resid 64 and name HE3   ) (resid 64 and name HA    ) 3.8 2.0 1.0! obs
assign (resid 64 and name HE3   ) (resid 64 and name HB1   ) 3.3 1.5 1.0! obs
assign (resid 64 and name HE3   ) (resid 64 and name HB2   ) 2.8 1.0 0.5! obs
assign (resid 66 and name HA    ) (resid 66 and name HB1   ) 2.8 1.0 0.5! obs
assign (resid 66 and name HA    ) (resid 66 and name HB2   ) 3.3 1.5 1.0! obs
assign (resid 72 and name HB2   ) (resid 69 and name HA    ) 2.8 1.0 0.5! 2.54e+00 4.28e+05 -3.64e+07
assign (resid 36 and name HB1   ) (resid 36 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 36 and name HB2   ) (resid 36 and name HA    ) 2.8 1.0 0.5! obs
assign (resid 37 and name HB1   ) (resid 37 and name HA    ) 2.8 1.0 0.5! 3.28e+00 9.42e+04 -7.40e+06
assign (resid 37 and name HB2   ) (resid 37 and name HA    ) 2.8 1.0 0.5! 3.28e+00 9.42e+04 -7.40e+06
assign (resid 64 and name HD1   ) (resid 62 and name HA    ) 3.3 1.5 1.0! 2.92e+00 1.89e+05 2.80e+05
assign (resid 47 and name HB2   ) (resid 47 and name HB1   ) 2.3 0.5 0.5! nan -2.56e+05 1.29e+08
assign (resid 58 and name HB2   ) (resid 58 and name HB1   ) 2.3 0.5 0.5! nan -7.12e+05 2.44e+08
assign (resid 41 and name HB2   ) (resid 41 and name HB1   ) 2.3 0.5 0.5! 3.13e+00 1.23e+05 5.00e+07
assign (resid 75 and name HN    ) (resid 76 and name HA    ) 3.3 1.5 1.0! 3.08e+00 1.36e+05 -6.02e+06
assign (resid 47 and name HB1   ) (resid 48 and name HA    ) 3.3 1.5 1.0! 3.09e+00 1.35e+05 2.24e+06
assign (resid 47 and name HB1   ) (resid 47 and name HA    ) 3.3 1.5 1.0! obs
assign (resid 50 and name HB    ) (resid 47 and name HA    ) 3.3 1.5 1.0! obs

class = ambig 
assign (resid 11 and name HG2#  ) (resid 11 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 11 and name HG2#  ) (resid 11 and name HB    ) 2.8 1.0 1.0! obs
assign (resid 12 and name HA    ) (resid 12 and name HD#   ) 2.8 1.0 1.0! obs
assign (resid 12 and name HG#   ) (resid 12 and name HD#   ) 2.3 0.5 1.0! obs
assign (resid 12 and name HA    ) (resid 12 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 13 and name HA    ) (resid 13 and name HB#   ) 2.8 1.0 1.0! obs
assign (resid 13 and name HA    ) (resid 13 and name HD1#  ) 3.3 1.5 1.5! obs
assign (resid 40 and name HB1   ) (resid 13 and name HD1#  ) 3.3 1.5 1.5! obs
assign (resid 40 and name HB2   ) (resid 13 and name HD1#  ) 3.8 2.0 1.5! obs
assign (resid 41 and name HE1   ) (resid 13 and name HD1#  ) 3.3 1.5 1.5! obs
assign (resid 13 and name HG#   ) (resid 13 and name HD1#  ) 3.5 1.7 2.0! obs
assign (resid 13 and name HA    ) (resid 13 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 15 and name HG2#  ) (resid 15 and name HA    ) 2.8 1.0 1.0! obs
assign (resid 16 and name HD#   ) (resid 33 and name HG1#  ) 3.8 2.0 1.5! obs
assign (resid 16 and name HD#   ) (resid 20 and name HB    ) 3.8 2.0 1.5! obs
assign (resid 17 and name HD#   ) (resid 17 and name HB1   ) 3.8 2.0 1.5! obs
assign (resid 21 and name HB1   ) (resid 18 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 17 and name HA    ) (resid 18 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 21 and name HD1#  ) (resid 18 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 29 and name HD2#  ) (resid 18 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 75 and name HD##  ) (resid 18 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 17 and name HD#   ) (resid 20 and name HB    ) 3.8 2.0 1.5! obs
assign (resid 22 and name HA    ) (resid 29 and name HD2#  ) 3.3 1.5 1.5! obs
assign (resid 23 and name HD2#  ) (resid 19 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 21 and name HD1#  ) (resid 19 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 28 and name HB#   ) (resid 28 and name HA    ) 2.8 1.0 1.0! obs
assign (resid 25 and name HN    ) (resid 28 and name HB#   ) 3.3 1.5 1.0! obs
assign (resid 29 and name HD2#  ) (resid 28 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 21 and name HD1#  ) (resid 29 and name HB2   ) 3.3 1.5 1.5! obs
assign (resid 30 and name HD#   ) (resid 29 and name HD1#  ) 3.8 2.0 1.5! obs
assign (resid 30 and name HD#   ) (resid 21 and name HD2#  ) 3.8 2.0 1.5! obs
assign (resid 29 and name HD2#  ) (resid 33 and name HG1#  ) 3.3 1.5 1.5! obs
assign (resid 30 and name HA    ) (resid 30 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 30 and name HA    ) (resid 33 and name HG2#   ) 3.8 2.0 1.5! obs
assign (resid 30 and name HB2   ) (resid 30 and name HD#   ) 3.3 1.5 1.5! obs
assign (resid 31 and name HA    ) (resid 31 and name HD#   ) 3.8 2.0 1.5! obs
assign (resid 31 and name HA    ) (resid 32 and name HA#   ) 2.8 1.0 1.0! obs
assign (resid 31 and name HA    ) (resid 31 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 33 and name HG2#  ) (resid 29 and name HB2   ) 3.3 1.5 1.5! obs
assign (resid 37 and name HG#   ) (resid 34 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 36 and name HB1   ) (resid 34 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 37 and name HG#   ) (resid 37 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 34 and name HA    ) (resid 34 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 38 and name HA    ) (resid 38 and name HG#   ) 2.8 1.0 1.0! obs
assign (resid 38 and name HB#   ) (resid 38 and name HG#   ) 2.8 1.0 1.0! obs
assign (resid 38 and name HN    ) (resid 75 and name HD##  ) 3.8 2.0 1.5! obs
assign (resid 38 and name HN    ) (resid 70 and name HD#   ) 3.8 2.0 1.5! obs
assign (resid 39 and name HN    ) (resid 39 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 39 and name HN    ) (resid 38 and name HD#   ) 3.8 2.0 1.5! obs
assign (resid 39 and name HN    ) (resid 75 and name HD##  ) 3.8 2.0 1.5! obs
assign (resid 39 and name HN    ) (resid 47 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 39 and name HN    ) (resid 51 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 39 and name HN    ) (resid 39 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 40 and name HD2#  ) (resid 40 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 40 and name HD2#  ) (resid 40 and name HN    ) 3.8 2.0 1.5! obs
assign (resid 40 and name HD2#  ) (resid 13 and name HD1#  ) 3.8 2.0 1.5! obs
assign (resid 41 and name HE1   ) (resid 33 and name HG1#  ) 3.8 2.0 1.5! obs
assign (resid 41 and name HE1   ) (resid 33 and name HG2#  ) 3.3 1.5 1.5! obs
assign (resid 42 and name HD1#  ) (resid 42 and name HD2#  ) 2.3 0.5 1.0! obs
assign (resid 43 and name HB#   ) (resid 43 and name HA   ) 3.3 1.5 1.7! obs
assign (resid 43 and name HN    ) (resid 43 and name HB#   ) 2.8 1.0 1.0! obs 
assign (resid 46 and name HB1   ) (resid 42 and name HD1#  ) 3.8 2.0 1.5! obs
assign (resid 47 and name HA    ) (resid 50 and name HG2#  ) 3.3 1.5 1.5! obs
assign (resid 47 and name HD#   ) (resid 54 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 48 and name HA    ) (resid 48 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 48 and name HB#   ) (resid 48 and name HD#   ) 3.5 1.7 2.0! obs
assign (resid 53 and name HE#   ) (resid 57 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 55 and name HB1   ) (resid 55 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 55 and name HB2   ) (resid 55 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 55 and name HD#   ) (resid 55 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 61 and name HB1   ) (resid 61 and name HD2#  ) 3.3 1.5 1.5! obs
assign (resid 61 and name HB2   ) (resid 61 and name HD2#  ) 3.3 1.5 1.5! obs
assign (resid 62 and name HA    ) (resid 62 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 65 and name HB#   ) (resid 62 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 65 and name HB#   ) (resid 62 and name HB2   ) 3.8 2.0 1.5! obs
assign (resid 65 and name HG#   ) (resid 62 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 62 and name HG#   ) (resid 63 and name HD##  ) 2.8 1.0 1.0! obs
assign (resid 63 and name HB#   ) (resid 63 and name HG    ) 3.3 1.5 1.5! obs
assign (resid 63 and name HB#   ) (resid 63 and name HD##  ) 2.8 1.0 1.0! obs
assign (resid 63 and name HG    ) (resid 63 and name HD##  ) 2.8 1.0 1.0! obs
assign (resid 64 and name HD1   ) (resid 62 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 65 and name HB#   ) (resid 65 and name HD#   ) 3.8 2.0 1.5! obs
assign (resid 65 and name HB#   ) (resid 65 and name HG#   ) 2.8 1.0 1.0! obs
assign (resid 65 and name HB#   ) (resid 65 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 65 and name HB#   ) (resid 65 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 65 and name HG#   ) (resid 65 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 69 and name HD1#  ) (resid 65 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 61 and name HD2#  ) (resid 65 and name HE#   ) 3.3 1.5 1.5! obs
assign (resid 69 and name HD2#  ) (resid 65 and name HE#   ) 3.3 1.5 1.5! obs
assign (resid 67 and name HA    ) (resid 70 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 67 and name HG#   ) (resid 64 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 67 and name HG#   ) (resid 63 and name HD##  ) 3.3 1.5 1.5! obs
assign (resid 69 and name HA    ) (resid 69 and name HD1#  ) 3.3 1.5 1.5! obs
assign (resid 70 and name HA    ) (resid 70 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 70 and name HG#   ) (resid 70 and name HE#   ) 3.3 1.5 1.5! obs
assign (resid 70 and name HA    ) (resid 70 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 71 and name HD#   ) (resid 68 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 71 and name HD#   ) (resid 71 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 71 and name HN    ) (resid 70 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 71 and name HB#   ) (resid 68 and name HA    ) 2.8 1.0 1.0! obs
assign (resid 71 and name HE#   ) (resid 71 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 73 and name HE#   ) (resid 73 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 73 and name HG#   ) (resid 73 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 76 and name HE#   ) (resid 76 and name HB2   ) 3.8 2.0 1.5! obs
assign (resid 76 and name HE#   ) (resid 76 and name HB1   ) 3.8 2.0 1.5! obs
assign (resid 76 and name HE#   ) (resid 67 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 64 and name HE1   ) (resid 62 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 62 and name HB2   ) (resid 62 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 62 and name HB1   ) (resid 62 and name HG#   ) 2.8 1.0 1.0! 2.75e+00 2.71e+05 -2.35e+07
assign (resid 41 and name HB1   ) (resid 41 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 41 and name HB2   ) (resid 41 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 14 and name HA    ) (resid 14 and name HB#   ) 2.8 1.0 1.0! 2.71e+00 2.91e+05 1.54e+06
assign (resid 27 and name HB#   ) (resid 27 and name HA    ) 2.3 0.5 1.0! 2.07e+00 1.49e+06 -6.20e+07*
assign (resid 27 and name HG#   ) (resid 27 and name HB#   ) 2.3 0.5 1.0! 2.09e+00 1.41e+06 6.88e+07*
assign (resid 48 and name HD#   ) (resid 48 and name HG#   ) 2.3 0.5 1.0! 2.10e+00 1.35e+06 1.05e+08
assign (resid 13 and name HD2#  ) (resid 13 and name HG#   ) 3.5 1.7 2.0! 2.12e+00 1.30e+06 3.52e+07
assign (resid 61 and name HD2#  ) (resid 61 and name HG    ) 2.3 0.5 1.0! 2.13e+00 1.24e+06 2.09e+07
assign (resid 57 and name HB#   ) (resid 57 and name HA    ) 2.3 0.5 1.0! 2.14e+00 1.21e+06 -6.48e+07
assign (resid 69 and name HG    ) (resid 69 and name HD1#  ) 2.8 1.0 1.0! 2.15e+00 1.19e+06 -8.68e+07
assign (resid 71 and name HD#   ) (resid 71 and name HG#   ) 2.8 1.0 1.0! 2.15e+00 1.17e+06 -7.11e+07
assign (resid 50 and name HG2#  ) (resid 50 and name HB    ) 2.3 0.5 1.0! 2.16e+00 1.14e+06 3.14e+07
assign (resid 75 and name HG  ) (resid 75 and name HD##  ) 2.3 0.5 1.0! 2.18e+00 1.10e+06 3.70e+07
assign (resid 45 and name HG#   ) (resid 45 and name HB#   ) 2.3 0.5 1.0! 2.18e+00 1.09e+06 -3.25e+07
assign (resid 73 and name HB#   ) (resid 73 and name HD#   ) 2.8 1.0 1.0! 2.19e+00 1.06e+06 1.32e+08
assign (resid 49 and name HB#   ) (resid 49 and name HA    ) 2.3 0.5 1.0! 2.19e+00 1.05e+06 -3.10e+07
assign (resid 13 and name HD1#  ) (resid 13 and name HB#   ) 3.5 1.7 2.0! 2.20e+00 1.02e+06 3.98e+06
assign (resid 10 and name HB#   ) (resid 10 and name HG#   ) 2.3 0.5 1.0! 2.21e+00 1.01e+06 1.50e+07
assign (resid 61 and name HB2   ) (resid 61 and name HD1#  ) 2.8 1.0 1.0! obs
assign (resid 20 and name HB    ) (resid 20 and name HG1#  ) 2.3 0.5 1.0! 2.24e+00 9.22e+05 -7.77e+07
assign (resid 19 and name HB#   ) (resid 19 and name HA    ) 2.3 0.5 1.0! 2.24e+00 9.12e+05 -1.03e+07
assign (resid 61 and name HD2#  ) (resid 61 and name HD1#  ) 2.3 0.5 1.0! 2.24e+00 9.11e+05 -3.56e+07
assign (resid 25 and name HB#   ) (resid 25 and name HA    ) 2.3 0.5 1.0! 2.24e+00 9.09e+05 -3.51e+07
assign (resid 59 and name HB#   ) (resid 59 and name HA    ) 2.3 0.5 1.0! 2.26e+00 8.72e+05 -7.25e+07
assign (resid 22 and name HG1#  ) (resid 22 and name HB    ) 2.3 0.5 1.0! 2.27e+00 8.46e+05 -1.74e+07
assign (resid 67 and name HB1   ) (resid 67 and name HG#   ) 2.8 1.0 1.0! 3.16e+00 1.16e+05 1.21e+07
assign (resid 67 and name HB2   ) (resid 67 and name HG#   ) 2.8 1.0 1.0! 3.16e+00 1.16e+05 1.21e+07
assign (resid 22 and name HG1#  ) (resid 22 and name HA    ) 2.3 0.5 1.0! 2.28e+00 8.28e+05 -7.02e+07
assign (resid 50 and name HG2#  ) (resid 50 and name HG1#  ) 2.3 0.5 1.0! 2.29e+00 8.07e+05 -3.04e+07
assign (resid 22 and name HG2#  ) (resid 22 and name HB    ) 2.3 0.5 1.0! 2.29e+00 7.99e+05 3.55e+07
assign (resid 47 and name HD#   ) (resid 47 and name HE#   ) 2.3 0.5 1.0! 2.30e+00 7.95e+05 -2.05e+07
assign (resid 26 and name HB#   ) (resid 26 and name HA    ) 2.3 0.5 1.0! 2.30e+00 7.85e+05 -2.92e+07
assign (resid 26 and name HA    ) (resid 29 and name HD1#  ) 2.8 1.0 1.0! obs
assign (resid 71 and name HB#   ) (resid 71 and name HG#   ) 2.3 0.5 1.0! 2.30e+00 7.80e+05 -8.85e+07
assign (resid 12 and name HB#   ) (resid 12 and name HG#   ) 2.8 1.0 1.0! 2.32e+00 7.52e+05 -2.20e+07
assign (resid 71 and name HD#   ) (resid 71 and name HE#   ) 2.8 1.0 1.0! 2.32e+00 7.40e+05 -6.89e+07
assign (resid 50 and name HG2#  ) (resid 50 and name HA    ) 2.3 0.5 1.0! 2.33e+00 7.29e+05 -4.80e+07
assign (resid 14 and name HB#   ) (resid 14 and name HG#   ) 2.3 0.5 1.0! 2.33e+00 7.24e+05 1.43e+08
assign (resid 31 and name HB#   ) (resid 31 and name HA    ) 2.3 0.5 1.0! 2.34e+00 7.10e+05 -2.59e+07
assign (resid 62 and name HD#   ) (resid 62 and name HG#   ) 2.8 1.0 1.0! obs
assign (resid 29 and name HD2#  ) (resid 29 and name HA    ) 2.3 0.5 1.0! 2.35e+00 6.89e+05 -4.46e+07
assign (resid 29 and name HD2#  ) (resid 29 and name HG    ) 2.3 0.5 1.0! obs
assign (resid 17 and name HG#   ) (resid 17 and name HD#   ) 2.8 1.0 1.0! 2.36e+00 6.76e+05 -3.49e+07
assign (resid 18 and name HA    ) (resid 18 and name HD##  ) 2.3 0.5 1.0! 2.37e+00 6.57e+05 -2.74e+07
assign (resid 75 and name HD##  ) (resid 75 and name HA    ) 2.3 0.5 1.0! 2.37e+00 6.51e+05 -4.47e+07
assign (resid 17 and name HD#   ) (resid 16 and name HA    ) 2.8 1.0 1.0! 2.38e+00 6.34e+05 8.59e+06
assign (resid 18 and name HD##  ) (resid 18 and name HB#   ) 2.8 1.0 1.0! 2.38e+00 6.32e+05 -1.26e+06
assign (resid 27 and name HG#   ) (resid 27 and name HA    ) 2.8 1.0 1.0! 2.39e+00 6.28e+05 -2.89e+07*
assign (resid 20 and name HB    ) (resid 20 and name HG2#  ) 2.3 0.5 1.0! 2.39e+00 6.20e+05 -7.92e+06
assign (resid 29 and name HD1#  ) (resid 29 and name HG    ) 2.3 0.5 1.0! 2.40e+00 6.15e+05 2.05e+07
assign (resid 20 and name HG1#  ) (resid 20 and name HG2#  ) 2.3 0.5 1.0! 2.40e+00 6.13e+05 1.61e+07
assign (resid 50 and name HG1#  ) (resid 50 and name HB    ) 2.3 0.5 1.0! 2.41e+00 5.99e+05 6.30e+06
assign (resid 22 and name HG2#  ) (resid 22 and name HA    ) 2.3 0.5 1.0! 2.41e+00 5.93e+05 -3.86e+07
assign (resid 63 and name HD##  ) (resid 63 and name HA    ) 2.8 1.0 1.0! 2.41e+00 5.89e+05 -4.84e+07
assign (resid 21 and name HD2#  ) (resid 21 and name HD1#  ) 2.3 0.5 1.0! 2.43e+00 5.70e+05 -3.68e+07
assign (resid 23 and name HB#   ) (resid 23 and name HA    ) 2.8 1.0 1.0! 2.44e+00 5.55e+05 -6.20e+07
assign (resid 62 and name HD#   ) (resid 61 and name HD2#  ) 3.3 1.5 1.5! 2.54e+00 4.34e+05 -4.09e+07
assign (resid 62 and name HD#   ) (resid 61 and name HD1#  ) 3.8 2.0 1.5! obs
assign (resid 38 and name HA    ) (resid 38 and name HD#   ) 2.8 1.0 1.0! 2.45e+00 5.32e+05 -2.28e+07
assign (resid 42 and name HD1#  ) (resid 42 and name HB1   ) 2.3 0.5 1.0! 2.46e+00 5.27e+05 3.86e+07
assign (resid 30 and name HG#   ) (resid 30 and name HD#   ) 3.3 1.5 1.5! 3.15e+00 1.19e+05 -1.11e+07
assign (resid 56 and name HB#   ) (resid 56 and name HA    ) 2.3 0.5 1.0! 2.47e+00 5.16e+05 1.06e+08
assign (resid 44 and name HB#   ) (resid 44 and name HA    ) 2.8 1.0 1.0! 2.47e+00 5.13e+05 -2.16e+07
assign (resid 27 and name HG#   ) (resid 25 and name HB#   ) 2.8 1.0 1.0! 2.47e+00 5.12e+05 -3.71e+07
assign (resid 29 and name HD2#  ) (resid 29 and name HB2   ) 2.8 1.0 1.0! 2.48e+00 4.96e+05 -1.38e+06
assign (resid 48 and name HG#   ) (resid 48 and name HB#   ) 3.5 1.7 2.0! 2.48e+00 4.95e+05 1.32e+07
assign (resid 16 and name HD#   ) (resid 16 and name HB1   ) 2.3 0.5 1.0! obs
assign (resid 16 and name HD#   ) (resid 16 and name HB2   ) 2.3 0.5 1.0! obs
assign (resid 38 and name HA    ) (resid 38 and name HB#   ) 2.8 1.0 1.0! 2.49e+00 4.90e+05 -2.14e+07
assign (resid 20 and name HG1#  ) (resid 20 and name HA    ) 2.8 1.0 1.0! 2.49e+00 4.82e+05 -5.73e+07
assign (resid 19 and name HB#   ) (resid 20 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 76 and name HB2   ) (resid 71 and name HB#   ) 3.3 1.5 1.5! 2.50e+00 4.81e+05 -4.16e+07
assign (resid 24 and name HB    ) (resid 24 and name HG2#  ) 2.3 0.5 1.0! 2.50e+00 4.80e+05 -1.42e+07
assign (resid 51 and name HD#   ) (resid 51 and name HB1   ) 2.3 0.5 1.0! 2.64e+00 3.42e+05 8.68e+06
assign (resid 51 and name HD#   ) (resid 51 and name HB2   ) 2.3 0.5 1.0! 2.64e+00 3.42e+05 8.68e+06
assign (resid 45 and name HA    ) (resid 45 and name HB#   ) 2.3 0.5 1.0! 2.50e+00 4.79e+05 -1.23e+07
assign (resid 20 and name HG2#  ) (resid 20 and name HA    ) 2.8 1.0 1.0! 2.50e+00 4.74e+05 -6.44e+06
assign (resid 51 and name HD#   ) (resid 51 and name HE#   ) 2.3 0.5 1.0! 2.51e+00 4.68e+05 8.40e+07
assign (resid 69 and name HD1#  ) (resid 69 and name HB1   ) 2.8 1.0 1.0! 2.67e+00 3.24e+05 4.39e+07
assign (resid 69 and name HD1#  ) (resid 69 and name HB2   ) 2.8 1.0 1.0! 2.67e+00 3.24e+05 4.39e+07
assign (resid 54 and name HG2#  ) (resid 54 and name HA    ) 2.3 0.5 1.0! 2.52e+00 4.54e+05 -1.61e+07
assign (resid 66 and name HA    ) (resid 66 and name HG#   ) 3.3 1.5 1.5! 2.52e+00 4.53e+05 -1.63e+07
assign (resid 42 and name HD1#  ) (resid 42 and name HG    ) 2.3 0.5 1.0! 2.53e+00 4.40e+05 6.74e+06*
assign (resid 69 and name HB2   ) (resid 61 and name HD2#  ) 3.3 1.5 1.5! 2.53e+00 4.39e+05 -5.46e+07
assign (resid 69 and name HB2   ) (resid 69 and name HA    ) 3.3 1.5 1.5! 2.54e+00 4.34e+05 -4.27e+07
assign (resid 16 and name HE#   ) (resid 14 and name HB#   ) 2.8 1.0 1.0! 2.54e+00 4.33e+05 -2.93e+07
assign (resid 12 and name HN    ) (resid 12 and name HB#   ) 2.8 1.0 1.0! 2.55e+00 4.28e+05 2.47e+07
assign (resid 18 and name HB#   ) (resid 18 and name HA    ) 2.8 1.0 1.0! 2.55e+00 4.27e+05 -3.42e+07
assign (resid 61 and name HD1#  ) (resid 61 and name HG    ) 2.3 0.5 1.0! 2.55e+00 4.24e+05 1.35e+07
assign (resid 47 and name HZ    ) (resid 47 and name HE#   ) 2.8 1.0 1.0! 2.56e+00 4.16e+05 2.27e+07
assign (resid 54 and name HA    ) (resid 47 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 39 and name HB#   ) (resid 47 and name HE#   ) 2.8 1.0 1.0! obs
assign (resid 39 and name HA    ) (resid 47 and name HE#   ) 3.3 1.5 1.5! obs
assign (resid 55 and name HG#   ) (resid 47 and name HE#   ) 3.3 1.5 1.5! obs
assign (resid 58 and name HA    ) (resid 47 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 63 and name HA    ) (resid 63 and name HB#   ) 2.8 1.0 1.0! 2.56e+00 4.16e+05 -2.51e+07
assign (resid 33 and name HG2#  ) (resid 33 and name HG1#  ) 2.8 1.0 1.0! 2.56e+00 4.14e+05 2.32e+07
assign (resid 15 and name HB    ) (resid 15 and name HG2#  ) 2.8 1.0 1.0! 2.56e+00 4.10e+05 -1.91e+07
assign (resid 33 and name HG2#  ) (resid 33 and name HB    ) 2.8 1.0 1.0! 2.57e+00 4.06e+05 1.69e+07
assign (resid 47 and name HD#   ) (resid 47 and name HB1   ) 2.8 1.0 1.0! 2.57e+00 4.00e+05 -3.24e+07
assign (resid 47 and name HD#   ) (resid 42 and name HB2   ) 3.3 1.5 1.5! obs
assign (resid 47 and name HD#   ) (resid 42 and name HB1   ) 3.3 1.5 1.5! obs
assign (resid 49 and name HB#   ) (resid 46 and name HA    ) 2.8 1.0 1.0! 2.57e+00 3.99e+05 -3.09e+07
assign (resid 42 and name HD2#   ) (resid 46 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 54 and name HG2#  ) (resid 54 and name HB    ) 2.3 0.5 1.0! 2.58e+00 3.96e+05 8.40e+06
assign (resid 30 and name HD#   ) (resid 29 and name HA    ) 2.8 1.0 1.0! 2.58e+00 3.93e+05 -2.25e+07
assign (resid 30 and name HD#   ) (resid 29 and name HG    ) 3.8 2.0 1.5! obs
assign (resid 33 and name HG2#   ) (resid 29 and name HG    ) 3.8 2.0 1.5! obs
assign (resid 33 and name HG1#   ) (resid 29 and name HG    ) 3.3 1.5 1.5! obs
assign (resid 33 and name HG2#  ) (resid 29 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 21 and name HD2#  ) (resid 21 and name HG    ) 2.8 1.0 1.0! 2.58e+00 3.92e+05 6.45e+07
assign (resid 48 and name HD#   ) (resid 48 and name HA    ) 3.5 1.7 2.0! 2.58e+00 3.92e+05 -3.77e+07
assign (resid 55 and name HE    ) (resid 55 and name HD#   ) 2.8 1.0 1.0! 3.13e+00 1.24e+05 8.04e+06
assign (resid 69 and name HD2#  ) (resid 69 and name HB1   ) 3.5 1.7 2.0! 2.59e+00 3.88e+05 1.55e+08
assign (resid 69 and name HD2#  ) (resid 69 and name HB2   ) 2.8 1.0 1.0! 2.59e+00 3.88e+05 1.55e+08
assign (resid 39 and name HG#   ) (resid 39 and name HA    ) 3.8 2.0 1.5! obs.
assign (resid 75 and name HD##  ) (resid 39 and name HA    ) 3.8 2.0 1.5! obs.
assign (resid 39 and name HB#   ) (resid 39 and name HA    ) 2.8 1.0 1.0! obs.
assign (resid 42 and name HD1#   ) (resid 39 and name HA    ) 3.3 1.5 1.5! obs.
assign (resid 42 and name HD2#   ) (resid 39 and name HA    ) 3.8 2.0 1.5! obs.
assign (resid 75 and name HD##  ) (resid 50 and name HG1#  ) 2.8 1.0 1.0! 2.59e+00 3.82e+05 -2.08e+07
assign (resid 73 and name HG#   ) (resid 73 and name HD#   ) 2.8 1.0 1.0! 2.59e+00 3.82e+05 1.19e+07
assign (resid 69 and name HD2#  ) (resid 69 and name HG    ) 2.8 1.0 1.0! 2.60e+00 3.80e+05 1.58e+07
assign (resid 29 and name HD1#  ) (resid 33 and name HG1#  ) 2.8 1.0 1.0! 2.60e+00 3.80e+05 -3.32e+07
assign (resid 55 and name HD#   ) (resid 55 and name HB2   ) 3.3 1.5 1.5! 2.60e+00 3.79e+05 -3.08e+07*
assign (resid 55 and name HD#   ) (resid 55 and name HB1   ) 3.3 1.5 1.5! 2.60e+00 3.79e+05 -3.08e+07*
assign (resid 76 and name HB1   ) (resid 71 and name HB#   ) 3.3 1.5 1.5! 2.60e+00 3.77e+05 -3.25e+07
assign (resid 76 and name HB1   ) (resid 71 and name HD#   ) 3.3 1.5 1.5! obs
assign (resid 76 and name HB1   ) (resid 71 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 33 and name HG1#  ) (resid 33 and name HB    ) 2.8 1.0 1.0! 2.60e+00 3.74e+05 3.72e+07
assign (resid 42 and name HD2#  ) (resid 42 and name HG    ) 2.3 0.5 1.0! 2.60e+00 3.73e+05 5.29e+07*
assign (resid 76 and name HD#   ) (resid 76 and name HA    ) 2.8 1.0 1.0! 2.61e+00 3.71e+05 -3.83e+07*
assign (resid 76 and name HD#   ) (resid 67 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 30 and name HD#   ) (resid 29 and name HD2#  ) 2.8 1.0 1.0! 2.61e+00 3.70e+05 -2.86e+07*
assign (resid 30 and name HB1   ) (resid 30 and name HG#   ) 2.8 1.0 1.0! 2.61e+00 3.65e+05 8.84e+06
assign (resid 30 and name HB2   ) (resid 30 and name HG#   ) 2.8 1.0 1.0! 2.61e+00 3.65e+05 8.84e+06
assign (resid 24 and name HG2#  ) (resid 28 and name HB#   ) 2.8 1.0 1.0! try
assign (resid 29 and name HD2#  ) (resid 21 and name HB1   ) 2.8 1.0 1.0! 2.62e+00 3.64e+05 2.87e+07
assign (resid 65 and name HE#   ) (resid 65 and name HD#   ) 3.3 1.5 1.5! 2.62e+00 3.63e+05 -3.36e+07
assign (resid 48 and name HE#   ) (resid 48 and name HG#   ) 3.5 1.7 2.0! 2.62e+00 3.61e+05 -2.55e+07
assign (resid 13 and name HD2#  ) (resid 13 and name HA    ) 3.3 1.5 1.5! 2.62e+00 3.60e+05 -4.41e+07*
assign (resid 15 and name HG2#  ) (resid 43 and name HB#   ) 3.3 1.5 1.5! observed
assign (resid 73 and name HB#   ) (resid 73 and name HA    ) 2.8 1.0 1.0! 2.63e+00 3.52e+05 -3.76e+07
assign (resid 42 and name HD1#  ) (resid 47 and name HA    ) 2.8 1.0 1.0! 2.64e+00 3.47e+05 -1.88e+07
assign (resid 16 and name HD#   ) (resid 16 and name HA    ) 2.8 1.0 1.0! 2.64e+00 3.40e+05 -3.48e+07
assign (resid 16 and name HE#   ) (resid 16 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 68 and name HB#   ) (resid 65 and name HA    ) 2.8 1.0 1.0! 2.64e+00 3.40e+05 -3.74e+07
assign (resid 42 and name HD2#  ) (resid 18 and name HA    ) 2.8 1.0 1.0! 2.65e+00 3.36e+05 -1.58e+07
assign (resid 58 and name HD#   ) (resid 58 and name HB1   ) 2.3 0.5 1.0! obs
assign (resid 58 and name HD#   ) (resid 58 and name HB2   ) 2.3 0.5 1.0! obs
assign (resid 68 and name HB#   ) (resid 68 and name HA    ) 2.8 1.0 1.0! 2.66e+00 3.27e+05 -1.41e+07
assign (resid 58 and name HE#   ) (resid 69 and name HD1#  ) 2.8 1.0 1.0! 2.67e+00 3.20e+05 7.50e+06*
assign (resid 58 and name HE#   ) (resid 58 and name HB1   ) 3.8 2.0 1.5! obs
assign (resid 75 and name HD##  ) (resid 75 and name HB#   ) 2.8 1.0 1.0! 2.68e+00 3.16e+05 5.24e+06
assign (resid 21 and name HD2#  ) (resid 21 and name HB2   ) 2.8 1.0 1.0! 2.68e+00 3.15e+05 6.38e+06
assign (resid 22 and name HA    ) (resid 21 and name HB1   ) 2.8 1.0 1.0!
assign (resid 61 and name HB1   ) (resid 62 and name HD#   ) 3.3 1.5 1.0! 2.68e+00 3.11e+05 -3.69e+07
assign (resid 66 and name HA    ) (resid 65 and name HG#   ) 2.8 1.0 1.0! 2.69e+00 3.05e+05 -2.30e+07
assign (resid 73 and name HG#   ) (resid 50 and name HG1#  ) 3.3 1.5 1.5! 2.69e+00 3.04e+05 -1.32e+07
assign (resid 31 and name HD#   ) (resid 31 and name HB#   ) 2.8 1.0 1.0! 2.69e+00 3.04e+05 -2.53e+07
assign (resid 71 and name HA    ) (resid 71 and name HB#   ) 2.8 1.0 1.0! 2.70e+00 3.01e+05 3.40e+05
assign (resid 50 and name HG1#  ) (resid 50 and name HA    ) 2.8 1.0 1.0! 2.71e+00 2.95e+05 -5.50e+06
assign (resid 16 and name HD#   ) (resid 20 and name HG1#  ) 2.8 1.0 1.0! 2.71e+00 2.95e+05 -3.98e+06
assign (resid 33 and name HG1#  ) (resid 33 and name HA    ) 2.8 1.0 1.0! 2.71e+00 2.92e+05 -7.38e+06
assign (resid 47 and name HE#   ) (resid 51 and name HB1   ) 3.8 2.0 1.5! obs
assign (resid 24 and name HA    ) (resid 24 and name HG2#  ) 2.8 1.0 1.0! 2.72e+00 2.89e+05 -4.56e+06
assign (resid 22 and name HG2#  ) (resid 19 and name HA    ) 3.3 1.5 1.5! 2.73e+00 2.83e+05 -2.96e+07*
assign (resid 51 and name HD#   ) (resid 51 and name HA    ) 2.8 1.0 1.0! 2.73e+00 2.81e+05 7.24e+06
assign (resid 20 and name HG2#  ) (resid 17 and name HD#   ) 2.8 1.0 1.0! 2.73e+00 2.80e+05 -1.75e+07
assign (resid 16 and name HB1   ) (resid 20 and name HG2#  ) 3.3 1.5 1.5! 2.74e+00 2.77e+05 -2.11e+07*
assign (resid 66 and name HA    ) (resid 69 and name HD1#  ) 3.3 1.5 1.5! 2.75e+00 2.69e+05 -3.04e+07
assign (resid 66 and name HA    ) (resid 69 and name HB2   ) 3.8 2.0 1.5! obs
assign (resid 42 and name HD1#  ) (resid 42 and name HB2   ) 2.8 1.0 1.0! 2.75e+00 2.68e+05 -1.38e+06
assign (resid 73 and name HD#   ) (resid 73 and name HE#   ) 3.3 1.5 1.5! 3.44e+00 7.06e+04 1.29e+06
assign (resid 16 and name HD#   ) (resid 41 and name HB1   ) 2.8 1.0 1.0! 2.76e+00 2.64e+05 6.20e+05 
assign (resid 16 and name HD#   ) (resid 41 and name HB2   ) 3.3 1.5 1.5! obs
assign (resid 33 and name HG1#  ) (resid 41 and name HB2   ) 3.8 2.0 1.5! obs
assign (resid 16 and name HD#   ) (resid 14 and name HB#   ) 2.8 1.0 1.0! 2.77e+00 2.60e+05 -1.60e+07
assign (resid 76 and name HD#   ) (resid 76 and name HB1   ) 2.8 1.0 1.0! 2.77e+00 2.56e+05 -2.92e+07
assign (resid 76 and name HD#   ) (resid 76 and name HB2   ) 2.3 0.5 1.0! obs
assign (resid 76 and name HD#   ) (resid 75 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 74 and name HN    ) (resid 75 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 74 and name HN    ) (resid 75 and name HD##  ) 3.8 2.0 1.5! obs
assign (resid 76 and name HD#   ) (resid 67 and name HB1   ) 3.3 1.5 1.5! obs
assign (resid 76 and name HD#   ) (resid 75 and name HG    ) 3.3 1.5 1.5! obs
assign (resid 76 and name HD#   ) (resid 66 and name HG#    ) 3.3 1.5 1.5! obs
assign (resid 76 and name HD#   ) (resid 71 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 76 and name HD#   ) (resid 67 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 58 and name HD#   ) (resid 58 and name HA    ) 2.8 1.0 1.0! 2.78e+00 2.53e+05 -1.06e+07
assign (resid 42 and name HD2#  ) (resid 42 and name HB1   ) 2.8 1.0 1.0! 2.78e+00 2.51e+05 3.29e+07
assign (resid 58 and name HE#   ) (resid 66 and name HA    ) 2.8 1.0 1.0! 2.78e+00 2.51e+05 -1.76e+07
assign (resid 30 and name HD#   ) (resid 33 and name HB    ) 3.8 2.0 1.5! 2.79e+00 2.48e+05 -2.66e+07*
assign (resid 16 and name HD#   ) (resid 30 and name HB1   ) 3.3 1.5 1.5! obs
assign (resid 16 and name HD#   ) (resid 30 and name HB2   ) 3.3 1.5 1.5! obs
assign (resid 12 and name HB#   ) (resid 12 and name HA    ) 3.3 1.5 1.5! 2.79e+00 2.44e+05 -2.69e+07
assign (resid 73 and name HD#   ) (resid 73 and name HA    ) 2.8 1.0 1.0! 2.79e+00 2.44e+05 -1.14e+07
assign (resid 72 and name HG#   ) (resid 72 and name HA    ) 3.3 1.5 1.5! 2.80e+00 2.40e+05 -1.78e+07
assign (resid 62 and name HB2   ) (resid 62 and name HD#   ) 3.3 1.5 1.5! obs
assign (resid 53 and name HA    ) (resid 53 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 53 and name HA    ) (resid 53 and name HE#   ) 2.8 1.0 1.0! obs
assign (resid 17 and name HG#   ) (resid 17 and name HB1   ) 2.8 1.0 1.0! 3.23e+00 1.02e+05 1.29e+07
assign (resid 21 and name HD1#  ) (resid 21 and name HB1   ) 2.8 1.0 1.0! 2.81e+00 2.34e+05 -1.06e+06
assign (resid 29 and name HD1#  ) (resid 29 and name HA    ) 3.3 1.5 1.5! 2.82e+00 2.33e+05 -2.90e+07*
assign (resid 33 and name HG2#  ) (resid 33 and name HA    ) 2.8 1.0 1.0! 2.82e+00 2.31e+05 1.26e+06
assign (resid 16 and name HD#   ) (resid 20 and name HG2#  ) 2.8 1.0 1.0! 2.83e+00 2.27e+05 -6.92e+06
assign (resid 53 and name HE#   ) (resid 53 and name HG#   ) 2.8 1.0 1.0! 2.84e+00 2.23e+05 -1.79e+07*
assign (resid 30 and name HD#   ) (resid 29 and name HB1   ) 3.3 1.5 1.5! 2.84e+00 2.22e+05 -1.51e+07*
assign (resid 42 and name HD2#  ) (resid 42 and name HA    ) 2.8 1.0 1.0! 2.84e+00 2.21e+05 -1.18e+07*
assign (resid 12 and name HE#   ) (resid 12 and name HD#   ) 2.8 1.0 1.0! 2.85e+00 2.17e+05 1.47e+07
assign (resid 47 and name HD#   ) (resid 47 and name HA    ) 2.8 1.0 1.0! 2.85e+00 2.16e+05 -2.12e+07*
assign (resid 58 and name HD#   ) (resid 69 and name HD1#  ) 2.8 1.0 1.0! 2.86e+00 2.15e+05 3.80e+06
assign (resid 16 and name HE#   ) (resid 16 and name HB1   ) 3.8 2.0 1.5! 2.87e+00 2.09e+05 -2.63e+07*
assign (resid 16 and name HE#   ) (resid 30 and name HB1   ) 3.8 2.0 1.5! obs
assign (resid 16 and name HE#   ) (resid 30 and name HB2   ) 3.8 2.0 1.5! obs
assign (resid 21 and name HD2#  ) (resid 41 and name HB1   ) 3.3 1.5 1.5! obs
assign (resid 21 and name HD1#  ) (resid 41 and name HB1   ) 3.8 2.0 1.5! obs
assign (resid 21 and name HD2#  ) (resid 41 and name HB2   ) 3.3 1.5 1.5! obs
assign (resid 47 and name HD#   ) (resid 48 and name HN    ) 3.3 1.5 1.5! 2.88e+00 2.04e+05 -2.09e+07*
assign (resid 42 and name HD2#  ) (resid 42 and name HB2   ) 3.3 1.5 1.5! 2.88e+00 2.04e+05 -6.08e+06*
assign (resid 47 and name HD#   ) (resid 42 and name HD1#  ) 2.8 1.0 1.0! 2.89e+00 2.01e+05 -3.30e+06
assign (resid 51 and name HE#   ) (resid 70 and name HA    ) 2.8 1.0 1.0! 2.90e+00 1.97e+05 -6.52e+06
assign (resid 17 and name HG#   ) (resid 17 and name HA    ) 3.8 2.0 1.5! 2.90e+00 1.97e+05 -2.70e+07*
assign (resid 69 and name HA    ) (resid 69 and name HD2#  ) 2.8 1.0 1.0! 2.91e+00 1.93e+05 -3.67e+06
assign (resid 16 and name HD#   ) (resid 17 and name HD#   ) 2.8 1.0 1.0! 2.91e+00 1.92e+05 -1.93e+07
assign (resid 67 and name HG#   ) (resid 67 and name HA    ) 3.3 1.5 1.5! 2.91e+00 1.91e+05 -1.12e+07
assign (resid 47 and name HE#   ) (resid 55 and name HA    ) 2.8 1.0 1.0! 2.91e+00 1.91e+05 3.14e+06
assign (resid 48 and name HE#   ) (resid 48 and name HD#   ) 2.8 1.0 1.0! 2.92e+00 1.88e+05 -1.57e+07
assign (resid 31 and name HD#   ) (resid 31 and name HG#   ) 2.8 1.0 1.0! 2.92e+00 1.87e+05 -1.38e+07
assign (resid 10 and name HB#   ) (resid 10 and name HA    ) 3.3 1.5 1.5! 2.93e+00 1.85e+05 -6.06e+06
assign (resid 33 and name HG2#  ) (resid 16 and name HD#   ) 2.3 0.5 1.0! 2.93e+00 1.84e+05 3.16e+06
assign (resid 55 and name HD#   ) (resid 55 and name HA    ) 3.3 1.5 1.5! 2.93e+00 1.84e+05 -7.91e+06*
assign (resid 21 and name HA    ) (resid 29 and name HD2#  ) 3.3 1.5 1.5! 2.94e+00 1.82e+05 -2.11e+07
assign (resid 16 and name HD#   ) (resid 21 and name HD2#  ) 2.8 1.0 1.0! 2.94e+00 1.81e+05 -8.41e+06
assign (resid 61 and name HD1#  ) (resid 69 and name HB2   ) 2.8 1.0 1.0! 2.96e+00 1.74e+05 2.86e+06
assign (resid 51 and name HD#   ) (resid 50 and name HG1#  ) 2.8 1.0 1.0! 2.96e+00 1.73e+05 -9.52e+06
assign (resid 16 and name HE#   ) (resid 20 and name HG1#  ) 2.8 1.0 1.0! 2.96e+00 1.71e+05 -8.83e+06
assign (resid 65 and name HA    ) (resid 65 and name HD#   ) 3.3 1.5 1.5! 2.97e+00 1.71e+05 -1.41e+07
assign (resid 16 and name HD#   ) (resid 21 and name HD1#  ) 2.8 1.0 1.0! 2.97e+00 1.70e+05 -8.06e+06
assign (resid 21 and name HA    ) (resid 21 and name HD2#  ) 2.8 1.0 1.0! 2.98e+00 1.65e+05 -1.80e+06
assign (resid 21 and name HA    ) (resid 21 and name HD1#  ) 2.8 1.0 1.0! obs6
assign (resid 62 and name HB1   ) (resid 62 and name HD#   ) 3.3 1.5 1.5! 2.99e+00 1.63e+05 -2.12e+07
assign (resid 51 and name HE#   ) (resid 50 and name HB    ) 2.8 1.0 1.0! 3.02e+00 1.54e+05 -6.59e+06
assign (resid 51 and name HE#   ) (resid 50 and name HG2#  ) 3.8 2.0 1.5! obs
assign (resid 51 and name HE#   ) (resid 47 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 51 and name HE#   ) (resid 39 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 51 and name HE#   ) (resid 51 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 71 and name HG#   ) (resid 71 and name HA    ) 3.3 1.5 1.5! 3.02e+00 1.54e+05 -8.55e+06
assign (resid 65 and name HA    ) (resid 65 and name HG#   ) 3.3 1.5 1.5! 3.02e+00 1.54e+05 -1.60e+07
assign (resid 55 and name HG#   ) (resid 55 and name HA    ) 2.8 1.0 1.0! 3.02e+00 1.53e+05 -1.75e+06
assign (resid 14 and name HG#   ) (resid 14 and name HA    ) 3.3 1.5 1.5! 3.03e+00 1.51e+05 -1.21e+07*
assign (resid 51 and name HE#   ) (resid 50 and name HG1#  ) 2.8 1.0 1.0! 3.03e+00 1.50e+05 -1.08e+07
assign (resid 50 and name HG1#  ) (resid 73 and name HB#   ) 2.8 1.0 1.0! 3.05e+00 1.44e+05 9.60e+05
assign (resid 64 and name HE3   ) (resid 68 and name HB#   ) 3.3 1.5 1.5! 3.06e+00 1.43e+05 -1.48e+07
assign (resid 42 and name HD2#  ) (resid 46 and name HB1   ) 3.3 1.5 1.5! 3.07e+00 1.39e+05 -8.68e+06
assign (resid 72 and name HB2   ) (resid 72 and name HG#   ) 2.8 1.0 1.0! 3.08e+00 1.37e+05 3.42e+07
assign (resid 47 and name HE#   ) (resid 58 and name HB1   ) 2.8 1.0 1.0! 3.08e+00 1.36e+05 -6.34e+06
assign (resid 47 and name HE#   ) (resid 53 and name HG#   ) 3.3 1.5 1.5! obs
assign (resid 16 and name HE#   ) (resid 21 and name HD2#  ) 3.3 1.5 1.5! 3.09e+00 1.34e+05 -1.28e+07
assign (resid 65 and name HB#   ) (resid 62 and name HD#   ) 3.3 1.5 1.5! 3.72e+00 4.38e+04 -2.00e+06
assign (resid 65 and name HG#   ) (resid 62 and name HD#   ) 3.3 1.5 1.5! obs
assign (resid 65 and name HG#   ) (resid 61 and name HD1#   ) 3.3 1.5 1.5! obs
assign (resid 21 and name HD2#  ) (resid 21 and name HB1   ) 2.8 1.0 1.0! 3.09e+00 1.33e+05 2.76e+07
assign (resid 21 and name HD2#  ) (resid 22 and name HB    ) 3.8 2.0 1.5! 3.11e+00 1.29e+05 -5.59e+06*
assign (resid 18 and name HD##  ) (resid 22 and name HB    ) 2.8 1.0 1.0! obs
assign (resid 58 and name HD#   ) (resid 59 and name HA    ) 3.3 1.5 1.5! 3.11e+00 1.29e+05 -1.56e+07
assign (resid 33 and name HG2#  ) (resid 30 and name HB1   ) 3.3 1.5 1.5! 3.11e+00 1.28e+05 1.20e+07
assign (resid 33 and name HG2#  ) (resid 30 and name HB2   ) 2.8 1.0 1.0! obs
assign (resid 70 and name HG#   ) (resid 70 and name HB#   ) 3.3 1.5 1.5! 3.12e+00 1.26e+05 -6.26e+06
assign (resid 33 and name HG2#  ) (resid 21 and name HD2#  ) 2.8 1.0 1.0! 3.13e+00 1.24e+05 9.24e+06
assign (resid 48 and name HA    ) (resid 48 and name HB#   ) 2.8 1.0 1.0! 3.13e+00 1.23e+05 -3.64e+06
assign (resid 33 and name HG2#  ) (resid 30 and name HD#   ) 3.3 1.5 1.5! 3.13e+00 1.23e+05 -1.42e+07
assign (resid 75 and name HG  ) (resid 75 and name HA    ) 3.3 1.5 1.5! 3.15e+00 1.19e+05 -1.47e+07
assign (resid 51 and name HE#   ) (resid 51 and name HB1 ) 3.3 1.5 1.5! obs
assign (resid 51 and name HD#   ) (resid 69 and name HD2#  ) 3.3 1.5 1.5! 3.16e+00 1.17e+05 -3.21e+06
assign (resid 47 and name HZ    ) (resid 58 and name HD#   ) 3.3 1.5 1.5! 3.16e+00 1.16e+05 2.23e+06
assign (resid 76 and name HE#   ) (resid 76 and name HA    ) 3.3 1.5 1.5! 3.17e+00 1.14e+05 -8.82e+06
assign (resid 68 and name HN    ) (resid 67 and name HG#   ) 3.8 2.0 1.5! obs
assign (resid 17 and name HG#   ) (resid 16 and name HA    ) 3.8 2.0 1.5! 3.19e+00 1.11e+05 -5.47e+06*
assign (resid 20 and name HG2#   ) (resid 16 and name HA    ) 3.3 1.5 1.5! obs
assign (resid 28 and name HN    ) (resid 25 and name HB#   ) 2.8 1.0 1.0! 3.19e+00 1.11e+05 2.82e+06
assign (resid 50 and name HG1#  ) (resid 51 and name HA    ) 3.3 1.5 1.5! 3.19e+00 1.10e+05 -7.83e+06
assign (resid 38 and name HD#   ) (resid 38 and name HE#   ) 3.3 1.5 1.5! 3.19e+00 1.10e+05 -4.96e+06
assign (resid 38 and name HA    ) (resid 38 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 76 and name HA    ) (resid 38 and name HE#   ) 3.8 2.0 1.5! obs
assign (resid 70 and name HA    ) (resid 70 and name HB#   ) 3.3 1.5 1.5! 3.20e+00 1.09e+05 -7.51e+06
assign (resid 51 and name HD#   ) (resid 51 and name HZ    ) 3.3 1.5 1.5! 3.20e+00 1.07e+05 -1.55e+06*
assign (resid 64 and name HZ3   ) (resid 68 and name HD2#  ) 3.8 2.0 1.5! 3.21e+00 1.07e+05 -1.11e+07
assign (resid 27 and name HN    ) (resid 25 and name HB#   ) 2.8 1.0 1.0! 3.24e+00 1.00e+05 5.90e+06*
assign (resid 51 and name HD#   ) (resid 47 and name HA    ) 3.3 1.5 1.5! 3.25e+00 9.81e+04 -1.20e+05*
assign (resid 51 and name HD#   ) (resid 70 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 51 and name HD#   ) (resid 69 and name HA    ) 3.8 2.0 1.5! obs
assign (resid 21 and name HD2#  ) (resid 16 and name HB1   ) 3.3 1.5 1.5! 3.25e+00 9.81e+04 -7.63e+06
assign (resid 21 and name HD2#  ) (resid 16 and name HB2   ) 3.3 1.5 1.5! 3.25e+00 9.81e+04 -7.63e+06
assign (resid 51 and name HD#   ) (resid 47 and name HE#   ) 3.3 1.5 1.5! 3.28e+00 9.30e+04 -4.51e+06
assign (resid 42 and name HD2#  ) (resid 46 and name HB2   ) 3.3 1.5 1.5! 3.28e+00 9.28e+04 -7.69e+06
assign (resid 33 and name HG2#  ) (resid 29 and name HB1   ) 3.3 1.5 1.5! 3.30e+00 9.01e+04 -1.39e+06
assign (resid 58 and name HE#   ) (resid 69 and name HD2#  ) 3.3 1.5 1.5! 3.31e+00 8.87e+04 -7.00e+06
assign (resid 51 and name HD#   ) (resid 50 and name HB    ) 3.3 1.5 1.5! 3.32e+00 8.73e+04 -5.42e+05
assign (resid 61 and name HD1#  ) (resid 69 and name HD2#  ) 3.3 1.5 1.5! 3.33e+00 8.60e+04 4.68e+06
assign (resid 21 and name HD2#  ) (resid 20 and name HG2#  ) 3.3 1.5 1.5! 3.33e+00 8.60e+04 1.43e+07
assign (resid 33 and name HG1#  ) (resid 21 and name HD2#  ) 2.8 1.0 1.0! 3.34e+00 8.44e+04 4.17e+07*
assign (resid 51 and name HD#   ) (resid 50 and name HG2#  ) 3.3 1.5 1.5! 3.34e+00 8.43e+04 -6.49e+06
assign (resid 51 and name HZ    ) (resid 70 and name HG#   ) 3.3 1.5 1.5! 3.34e+00 8.32e+04 2.29e+07
assign (resid 51 and name HZ    ) (resid 75 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 51 and name HZ    ) (resid 39 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 43 and name HN    ) (resid 15 and name HG2#  ) 3.3 1.5 1.5! 3.36e+00 8.05e+04 1.50e+06
assign (resid 50 and name HG1#  ) (resid 73 and name HD#   ) 3.3 1.5 1.5! 3.37e+00 7.91e+04 2.19e+06
assign (resid 29 and name HD1#  ) (resid 21 and name HB1   ) 3.3 1.5 1.5! 3.37e+00 7.88e+04 2.06e+06
assign (resid 47 and name HE#   ) (resid 58 and name HD#   ) 3.3 1.5 1.5! 3.38e+00 7.77e+04 -1.20e+06
assign (resid 51 and name HZ    ) (resid 50 and name HG1#  ) 3.3 1.5 1.5! 3.39e+00 7.63e+04 -5.72e+06
assign (resid 64 and name HE3   ) (resid 68 and name HD2#  ) 3.3 1.5 1.5! 3.43e+00 7.20e+04 -4.98e+06
assign (resid 51 and name HD#   ) (resid 69 and name HD1#  ) 3.3 1.5 1.5! 3.43e+00 7.16e+04 3.10e+06
assign (resid 51 and name HD#   ) (resid 69 and name HG    ) 3.3 1.5 1.5! 3.44e+00 6.97e+04 -5.10e+06
assign (resid 50 and name HG1#  ) (resid 47 and name HA    ) 3.3 1.5 1.5! 3.46e+00 6.78e+04 -5.29e+06
assign (resid 33 and name HG2#  ) (resid 20 and name HG1#  ) 3.3 1.5 1.5! 3.46e+00 6.72e+04 3.16e+06
assign (resid 58 and name HE#   ) (resid 70 and name HG#   ) 3.8 2.0 1.5! 3.65e+00 4.89e+04 -6.09e+06
assign (resid 58 and name HZ    ) (resid 70 and name HG#   ) 3.3 1.5 1.5! 3.61e+00 5.24e+04 1.43e+07
assign (resid 58 and name HD#   ) (resid 69 and name HD2#  ) 3.3 1.5 1.5! 3.48e+00 6.55e+04 -6.27e+06
assign (resid 47 and name HD#   ) (resid 55 and name HN    ) 3.3 1.5 1.5! 3.48e+00 6.52e+04 -3.00e+06
assign (resid 55 and name HD#   ) (resid 55 and name HN    ) 3.8 2.0 1.5! obs
assign (resid 33 and name HG2#  ) (resid 29 and name HD2#  ) 2.8 1.0 1.0! 3.49e+00 6.44e+04 2.41e+06*
assign (resid 51 and name HD#   ) (resid 47 and name HD#   ) 3.3 1.5 1.5! 3.50e+00 6.38e+04 -6.90e+06
assign (resid 47 and name HZ    ) (resid 47 and name HD#   ) 3.3 1.5 1.5! 3.56e+00 5.68e+04 -5.03e+06
assign (resid 22 and name HN    ) (resid 21 and name HD2#  ) 3.8 2.0 1.5! 3.63e+00 5.12e+04 -4.64e+06
assign (resid 22 and name HN    ) (resid 29 and name HD2#  ) 3.3 1.5 1.5! obs
assign (resid 70 and name HN    ) (resid 69 and name HD1#  ) 3.8 2.0 1.5! 3.66e+00 4.86e+04 -1.01e+06
assign (resid 70 and name HN    ) (resid 69 and name HD2#  ) 3.8 2.0 1.5! obs
assign (resid 55 and name HE    ) (resid 55 and name HG#   ) 3.3 1.5 1.5! 3.66e+00 4.86e+04 -4.20e+05
assign (resid 63 and name HN    ) (resid 63 and name HD##  ) 3.3 1.5 1.5! 3.70e+00 4.50e+04 1.02e+06
assign (resid 47 and name HN    ) (resid 42 and name HD1#  ) 3.3 1.5 1.5! 3.76e+00 4.13e+04 2.26e+05
assign (resid 47 and name HN    ) (resid 44 and name HB#   ) 3.8 2.0 1.5! obs
assign (resid 58 and name HZ    ) (resid 69 and name HD1#  ) 3.8 2.0 1.5! 3.79e+00 3.92e+04 -6.66e+05
assign (resid 51 and name HE#   ) (resid 58 and name HE#   ) 3.3 1.5 1.5! 3.94e+00 3.10e+04 1.30e+06*
assign (resid 51 and name HD#   ) (resid 58 and name HE#   ) 3.3 1.5 1.5! 3.94e+00 3.09e+04 -1.23e+06*
assign (resid 47 and name HN    ) (resid 42 and name HD2#  ) 3.8 2.0 1.5! 4.07e+00 2.55e+04 -1.11e+06
assign (resid 76 and name HN    ) (resid 75 and name HG  ) 3.8 2.0 1.5! 4.10e+00 2.46e+04 1.23e+06
assign (resid 47 and name HD#   ) (resid 51 and name HE#   ) 2.8 1.0 1.0! 4.17e+00 2.20e+04 8.14e+07
assign (resid 33 and name HG2#  ) (resid 29 and name HD1#  ) 3.3 1.5 1.0! 4.25e+00 1.98e+04 5.04e+06*
assign (resid 58 and name HZ    ) (resid 58 and name HD#   ) 3.3 1.5 1.5! 4.32e+00 1.80e+04 1.84e+07
assign (resid 59 and name HB#   ) (resid 58 and name HD#   ) 3.3 1.5 1.5! obs
assign (resid 63 and name HN    ) (resid 63 and name HB#   ) 3.3 1.5 1.5! 4.44e+00 1.52e+04 1.24e+07
assign (resid 18 and name HN    ) (resid 42 and name HD2#  ) 3.8 2.0 1.5! 5.70e+00 3.40e+03 3.76e+06
assign (resid 18 and name HN    ) (resid 19 and name HB#  ) 3.8 2.0 1.5! obs
assign (resid 13 and name HN    ) (resid 12 and name HG#   ) 3.3 1.5 1.5! nan -1.96e+04 7.57e+06*
assign (resid 17 and name HB1   ) (resid 20 and name HG2#  ) 3.8 2.0 1.5! observed 
assign (resid 17 and name HB2   ) (resid 20 and name HG2#  ) 3.3 1.5 1.5! observed 
assign (resid 21 and name HD1#  ) (resid 33 and name HG1#  ) 3.3 1.5 1.5! observed
assign (resid 21 and name HD1#  ) (resid 33 and name HG2#  ) 3.8 2.0 1.5! observed
assign (resid 16 and name HB2   ) (resid 21 and name HD1#  ) 3.3 1.5 1.5! observed
assign (resid 16 and name HB2   ) (resid 17 and name HD#  ) 3.8 2.0 1.5! observed
assign (resid 16 and name HB1   ) (resid 20 and name HG1#  ) 3.3 1.5 1.5! observed
assign (resid 41 and name HB2   ) (resid 21 and name HD1#  ) 2.8 1.0 1.0! observed
assign (resid 58 and name HA    ) (resid 61 and name HD1#  ) 2.8 1.0 1.0! observed
assign (resid 69 and name HD1#  ) (resid 61 and name HD2#  ) 2.8 1.0 1.0! observed
assign (resid 42 and name HD1#  ) (resid 42 and name HA    ) 3.8 2.0 1.5! observed
assign (resid 37 and name HG#   ) (resid 37 and name HD#   ) 2.8 1.0 1.0! observed
assign (resid 37 and name HB1   ) (resid 37 and name HD#   ) 3.3 1.5 1.5! observed
assign (resid 53 and name HG#   ) (resid 53 and name HB1   ) 2.8 1.0 1.0! obs
assign (resid 53 and name HG#   ) (resid 53 and name HB2   ) 2.8 1.0 1.0! obs
assign (resid 65 and name HB#   ) (resid 61 and name HD1#  ) 3.8 2.0 1.5! observed
assign (resid 65 and name HB#   ) (resid 61 and name HD2#  ) 3.8 2.0 1.5! observed
assign (resid 65 and name HB#   ) (resid 61 and name HB#   ) 3.8 2.0 1.5! observed
assign (resid 17 and name HG#   ) (resid 20 and name HG2#  ) 3.3 1.5 1.5! observed can be 2.8
assign (resid 16 and name HN    ) (resid 21 and name HD2#  ) 3.8 2.0 1.5! observed
assign (resid 16 and name HN    ) (resid 33 and name HG2#  ) 3.8 2.0 1.5! observed
assign (resid 21 and name HA    ) (resid 29 and name HA    ) 2.8 1.0 1.0! observed 
assign (resid 61 and name HD1#  ) (resid 69 and name HD1#  ) 2.8 1.0 1.0! obs
assign (resid 51 and name HD#   ) (resid 75 and name HD##  ) 3.8 2.0 1.5! 4.77e+00 9.88e+03 2.13e+06
assign (resid 73 and name HN    ) (resid 75 and name HD##  ) 3.8 2.0 1.5! 4.22e+00 2.07e+04 2.64e+06
assign (resid 73 and name HN    ) (resid 50 and name HG1#  ) 3.8 2.0 1.5! obs
assign (resid 73 and name HN    ) (resid 73 and name HG#    ) 2.8 1.0 1.0! obs
assign (resid 16 and name HE#   ) (resid 21 and name HD1#  ) 3.3 1.5 1.5! 3.43e+00 7.20e+04 -5.38e+06
assign (resid 76 and name HE#   ) (resid 67 and name HB1   ) 3.3 1.5 1.5! 3.37e+00 7.95e+04 -7.23e+06
assign (resid 47 and name HD#   ) (resid 39 and name HB#   ) 3.3 1.5 1.5! obs
assign (resid 51 and name HE#   ) (resid 70 and name HG#   ) 3.3 1.5 1.5! 3.30e+00 9.03e+04 -9.18e+06
assign (resid 58 and name HE#   ) (resid 61 and name HD1#  ) 3.3 1.5 1.5! 3.23e+00 1.02e+05 -1.21e+06
assign (resid 50 and name HG1#  ) (resid 51 and name HB1   ) 3.3 1.5 1.5! 3.16e+00 1.16e+05 -9.56e+06
assign (resid 50 and name HG1#  ) (resid 18 and name HD##  ) 3.3 1.5 1.5! obs
assign (resid 21 and name HN    ) (resid 21 and name HD2#  ) 3.3 1.5 1.5! 3.07e+00 1.38e+05 -1.09e+07
assign (resid 61 and name HD1#  ) (resid 61 and name HA    ) 3.3 1.5 1.5! 3.07e+00 1.40e+05 -1.49e+07
assign (resid 58 and name HD#   ) (resid 61 and name HD1#  ) 2.8 1.0 1.0! 2.90e+00 1.96e+05 4.42e+06
assign (resid 51 and name HD#   ) (resid 69 and name HB2   ) 3.3 1.5 1.5! obs
assign (resid 51 and name HD#   ) (resid 69 and name HB1   ) 3.3 1.5 1.5! obs
assign (resid 70 and name HD#   ) (resid 70 and name HG#   ) 2.8 1.0 1.0! 2.85e+00 2.15e+05 -7.88e+06
assign (resid 45 and name HG#   ) (resid 45 and name HA    ) 2.8 1.0 1.0! 2.81e+00 2.36e+05 -2.41e+07
assign (resid 51 and name HZ    ) (resid 75 and name HD##  ) 2.8 1.0 1.0! 2.79e+00 2.48e+05 2.02e+07 
assign (resid 35 and name HD#   ) (resid 35 and name HG#  ) 2.8 1.0 1.0! obs
assign (resid 26 and name HB#   ) (resid 35 and name HG#  ) 3.3 1.5 1.5! obs
assign (resid 26 and name HB#   ) (resid 29 and name HD1#  ) 3.3 1.5 1.5! obs
assign (resid 35 and name HD#   ) (resid 35 and name HB#  ) 2.8 1.0 1.0! obs
assign (resid 33 and name HG1#   ) (resid 35 and name HB#  ) 3.8 2.0 1.5! obs
assign (resid 35 and name HD#   ) (resid 35 and name HA  ) 3.3 1.5 1.5! obs
assign (resid 35 and name HD#   ) (resid 33 and name HG1#  ) 3.3 1.5 1.5! obs
assign (resid 35 and name HG#   ) (resid 29 and name HD1#  ) 2.8 1.0 1.0! obs
assign (resid 35 and name HB#   ) (resid 29 and name HD1#  ) 3.3 1.5 1.5! obs
assign (resid 35 and name HD#   ) (resid 29 and name HD1#  ) 3.3 1.5 1.5! obs
assign (resid 58 and name HD#   ) (resid 69 and name HB1   ) 3.8 2.0 1.5! 3.17e+00 1.14e+05 -1.23e+07
assign (resid 51 and name HE#   ) (resid 75 and name HD##  ) 2.8 1.0 1.0! 2.72e+00 2.88e+05 5.76e+06
assign (resid 29 and name HD1#  ) (resid 29 and name HB1   ) 2.8 1.0 1.0! 2.72e+00 2.90e+05 3.09e+07
assign (resid 29 and name HD1#  ) (resid 28 and name HB#   ) 2.8 1.0 1.0! try
assign (resid 51 and name HE#   ) (resid 69 and name HB1   ) 2.8 1.0 1.0! obs
assign (resid 61 and name HD2#  ) (resid 61 and name HA    ) 2.3 0.5 1.0! 2.45e+00 5.43e+05 -3.26e+07
assign (resid 62 and name HD#   ) (resid 61 and name HA    ) 2.8 1.0 1.0! 2.52e+00 4.58e+05 1.34e+06
assign (resid 75 and name HB#   ) (resid 75 and name HA    ) 3.3 1.5 1.5! 2.98e+00 1.65e+05 -1.53e+07
###hbond.1st
!! hydrogen bond constraints using HX proteection and i+3, i+4 NOE

assign (resid 47 and name N ) (resid 43 and name O ) 3.3 .8 .2
assign (resid 47 and name HN ) (resid 43 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 50 and name N ) (resid 46 and name O ) 3.3 .8 .2
assign (resid 50 and name HN ) (resid 46 and name O ) 2.3 .8 .2
assign (resid 51 and name N ) (resid 47 and name O ) 3.3 .8 .2
assign (resid 51 and name HN ) (resid 47 and name O ) 2.3 .8 .2
assign (resid 52 and name N ) (resid 48 and name O ) 3.3 .8 .2
assign (resid 52 and name HN ) (resid 48 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 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 70 and name N ) (resid 66 and name O ) 3.3 .8 .2
assign (resid 70 and name HN ) (resid 66 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


  Entry H atom name         Submitted Coord H atom name
    1    HT1  PRO  10           HT2      PRO  10   0.713  -6.528  20.776
    2    HT2  PRO  10           HT1      PRO  10   2.228  -6.033  20.184
    3    HA   PRO  10           HA       PRO  10   0.021  -4.432  20.880
    4   1HB   PRO  10           HB2      PRO  10   2.126  -3.105  22.308
    5   2HB   PRO  10           HB1      PRO  10   0.553  -3.634  22.924
    6   1HG   PRO  10           HG2      PRO  10   3.125  -4.777  23.454
    7   2HG   PRO  10           HG1      PRO  10   1.549  -5.307  24.059
    8   1HD   PRO  10           HD2      PRO  10   3.197  -6.579  22.090
    9   2HD   PRO  10           HD1      PRO  10   1.626  -7.106  22.700
   10    H    THR  11           HN       THR  11   0.077  -2.848  19.344
   11    HA   THR  11           HA       THR  11   0.869  -1.416  17.668
   12    HB   THR  11           HB       THR  11   3.692  -1.621  18.654
   13    HG1  THR  11           HG1      THR  11   1.586  -0.333  20.057
   14   1HG2  THR  11          1HG2      THR  11   3.049   1.009  18.523
   15   2HG2  THR  11          2HG2      THR  11   1.894   0.351  17.364
   16   3HG2  THR  11          3HG2      THR  11   3.622   0.082  17.137
   17    H    LYS  12           HN       LYS  12   2.778  -1.354  15.910
   18    HA   LYS  12           HA       LYS  12   3.970  -2.451  14.216
   19   1HB   LYS  12           HB2      LYS  12   4.762  -3.864  16.320
   20   2HB   LYS  12           HB1      LYS  12   3.748  -5.107  15.586
   21   1HG   LYS  12           HG2      LYS  12   5.389  -3.790  13.582
   22   2HG   LYS  12           HG1      LYS  12   6.385  -4.463  14.873
   23   1HD   LYS  12           HD2      LYS  12   5.538  -6.654  14.539
   24   2HD   LYS  12           HD1      LYS  12   4.179  -6.068  13.579
   25   1HE   LYS  12           HE2      LYS  12   5.845  -5.255  11.866
   26   2HE   LYS  12           HE1      LYS  12   7.103  -6.079  12.787
   27   1HZ   LYS  12           HZ1      LYS  12   6.206  -7.431  10.959
   28   2HZ   LYS  12           HZ2      LYS  12   4.674  -7.393  11.694
   29   3HZ   LYS  12           HZ3      LYS  12   5.976  -8.159  12.474
   30    H    LEU  13           HN       LEU  13   3.216  -3.252  12.300
   31    HA   LEU  13           HA       LEU  13   0.484  -4.445  12.315
   32   1HB   LEU  13           HB2      LEU  13   0.471  -3.832   9.888
   33   2HB   LEU  13           HB1      LEU  13   0.693  -2.443  10.948
   34    HG   LEU  13           HG       LEU  13   3.264  -3.600  10.309
   35   1HD1  LEU  13          HD11      LEU  13   3.325  -3.599   7.994
   36   2HD1  LEU  13          HD12      LEU  13   1.948  -2.506   7.852
   37   3HD1  LEU  13          HD13      LEU  13   1.689  -4.204   8.257
   38   1HD2  LEU  13          HD21      LEU  13   1.952  -0.949   9.621
   39   2HD2  LEU  13          HD22      LEU  13   3.680  -1.287   9.514
   40   3HD2  LEU  13          HD23      LEU  13   2.876  -1.294  11.084
   41    H    GLU  14           HN       GLU  14   0.059  -6.189  10.698
   42    HA   GLU  14           HA       GLU  14   2.217  -8.191  10.764
   43   1HB   GLU  14           HB2      GLU  14  -0.636  -8.350   9.743
   44   2HB   GLU  14           HB1      GLU  14   0.468  -9.716   9.880
   45   1HG   GLU  14           HG2      GLU  14  -0.276  -9.988  11.990
   46   2HG   GLU  14           HG1      GLU  14   0.554  -8.487  12.398
   47    H    THR  15           HN       THR  15   1.580  -9.581   8.364
   48    HA   THR  15           HA       THR  15   2.235  -7.604   6.230
   49    HB   THR  15           HB       THR  15   3.901  -9.330   5.340
   50    HG1  THR  15           HG1      THR  15   3.861 -10.228   8.024
   51   1HG2  THR  15          1HG2      THR  15   4.540  -8.059   8.016
   52   2HG2  THR  15          2HG2      THR  15   4.525  -7.197   6.477
   53   3HG2  THR  15          3HG2      THR  15   5.694  -8.488   6.753
   54    H    PHE  16           HN       PHE  16   0.294  -7.805   5.155
   55    HA   PHE  16           HA       PHE  16  -0.492 -10.546   4.208
   56   1HB   PHE  16           HB2      PHE  16  -2.311  -8.178   3.920
   57   2HB   PHE  16           HB1      PHE  16  -2.723  -9.877   4.115
   58    HD1  PHE  16           HD1      PHE  16  -1.232  -6.980   5.964
   59    HD2  PHE  16           HD2      PHE  16  -3.369 -10.696   6.194
   60    HE1  PHE  16           HE1      PHE  16  -1.621  -6.603   8.373
   61    HE2  PHE  16           HE2      PHE  16  -3.767 -10.320   8.604
   62    HZ   PHE  16           HZ       PHE  16  -2.890  -8.273   9.704
   63    HA   PRO  17           HA       PRO  17   0.206  -9.238   0.071
   64   1HB   PRO  17           HB2      PRO  17  -1.882 -10.438  -1.255
   65   2HB   PRO  17           HB1      PRO  17  -0.480 -11.321  -0.623
   66   1HG   PRO  17           HG2      PRO  17  -3.259 -11.211   0.445
   67   2HG   PRO  17           HG1      PRO  17  -2.045 -12.490   0.605
   68   1HD   PRO  17           HD2      PRO  17  -2.710 -10.582   2.583
   69   2HD   PRO  17           HD1      PRO  17  -1.288 -11.646   2.597
   70    H    LEU  18           HN       LEU  18  -1.340  -8.375  -1.956
   71    HA   LEU  18           HA       LEU  18  -2.595  -5.972  -0.853
   72   1HB   LEU  18           HB2      LEU  18  -2.778  -5.240  -3.207
   73   2HB   LEU  18           HB1      LEU  18  -1.132  -5.689  -2.767
   74    HG   LEU  18           HG       LEU  18  -2.646  -7.983  -3.747
   75   1HD1  LEU  18          HD11      LEU  18  -3.750  -6.122  -5.039
   76   2HD1  LEU  18          HD12      LEU  18  -2.894  -7.287  -6.049
   77   3HD1  LEU  18          HD13      LEU  18  -2.167  -5.717  -5.702
   78   1HD2  LEU  18          HD21      LEU  18  -0.613  -8.496  -4.704
   79   2HD2  LEU  18          HD22      LEU  18  -0.051  -7.335  -3.501
   80   3HD2  LEU  18          HD23      LEU  18  -0.293  -6.826  -5.172
   81    H    ASP  19           HN       ASP  19  -3.714  -9.059  -1.670
   82    HA   ASP  19           HA       ASP  19  -6.283  -8.255  -2.762
   83   1HB   ASP  19           HB2      ASP  19  -5.322 -10.903  -1.633
   84   2HB   ASP  19           HB1      ASP  19  -6.884 -10.665  -2.415
   85    H    VAL  20           HN       VAL  20  -5.158  -9.517   0.384
   86    HA   VAL  20           HA       VAL  20  -7.646  -9.403   1.779
   87    HB   VAL  20           HB       VAL  20  -4.943  -8.765   3.002
   88   1HG1  VAL  20          1HG1      VAL  20  -7.301 -10.304   4.125
   89   2HG1  VAL  20          2HG1      VAL  20  -7.038  -8.582   4.401
   90   3HG1  VAL  20          3HG1      VAL  20  -5.868  -9.760   5.002
   91   1HG2  VAL  20          1HG2      VAL  20  -6.058 -11.377   2.008
   92   2HG2  VAL  20          2HG2      VAL  20  -4.956 -11.347   3.386
   93   3HG2  VAL  20          3HG2      VAL  20  -4.431 -10.721   1.824
   94    H    LEU  21           HN       LEU  21  -5.213  -6.962   1.069
   95    HA   LEU  21           HA       LEU  21  -6.463  -4.862   2.643
   96   1HB   LEU  21           HB2      LEU  21  -4.126  -5.094   0.752
   97   2HB   LEU  21           HB1      LEU  21  -4.618  -3.555   1.445
   98    HG   LEU  21           HG       LEU  21  -4.196  -4.360   3.623
   99   1HD1  LEU  21          HD11      LEU  21  -5.030  -6.597   3.552
  100   2HD1  LEU  21          HD12      LEU  21  -3.347  -6.662   4.064
  101   3HD1  LEU  21          HD13      LEU  21  -3.778  -7.065   2.402
  102   1HD2  LEU  21          HD21      LEU  21  -2.143  -3.645   2.831
  103   2HD2  LEU  21          HD22      LEU  21  -2.113  -4.885   1.575
  104   3HD2  LEU  21          HD23      LEU  21  -1.756  -5.315   3.250
  105    H    VAL  22           HN       VAL  22  -5.265  -4.634  -0.651
  106    HA   VAL  22           HA       VAL  22  -7.102  -2.669  -1.486
  107    HB   VAL  22           HB       VAL  22  -5.535  -4.603  -3.163
  108   1HG1  VAL  22          1HG1      VAL  22  -6.527  -3.592  -4.919
  109   2HG1  VAL  22          2HG1      VAL  22  -5.773  -2.080  -4.412
  110   3HG1  VAL  22          3HG1      VAL  22  -7.389  -2.495  -3.841
  111   1HG2  VAL  22          1HG2      VAL  22  -3.868  -3.545  -1.984
  112   2HG2  VAL  22          2HG2      VAL  22  -4.841  -2.101  -1.702
  113   3HG2  VAL  22          3HG2      VAL  22  -4.094  -2.368  -3.277
  114    H    ASN  23           HN       ASN  23  -9.235  -2.881  -1.853
  115    HA   ASN  23           HA       ASN  23 -10.457  -4.607  -3.676
  116   1HB   ASN  23           HB2      ASN  23  -9.819  -6.008  -1.279
  117   2HB   ASN  23           HB1      ASN  23 -11.567  -5.792  -1.320
  118   1HD2  ASN  23          HD21      ASN  23  -8.985  -7.676  -2.582
  119   2HD2  ASN  23          HD22      ASN  23  -9.863  -8.477  -3.794
  120    H    THR  24           HN       THR  24 -10.953  -3.251  -0.459
  121    HA   THR  24           HA       THR  24 -13.212  -1.648  -1.510
  122    HB   THR  24           HB       THR  24 -13.635  -3.002   1.139
  123    HG1  THR  24           HG1      THR  24 -13.916  -4.871   0.256
  124   1HG2  THR  24          1HG2      THR  24 -15.651  -2.468  -1.028
  125   2HG2  THR  24          2HG2      THR  24 -15.084  -1.156   0.005
  126   3HG2  THR  24          3HG2      THR  24 -15.895  -2.550   0.717
  127    H    ALA  25           HN       ALA  25 -13.633  -1.218   1.652
  128    HA   ALA  25           HA       ALA  25 -11.576   0.896   1.808
  129   1HB   ALA  25           HB1      ALA  25 -13.070   2.151   3.116
  130   2HB   ALA  25           HB2      ALA  25 -13.989   0.720   3.584
  131   3HB   ALA  25           HB3      ALA  25 -14.128   1.361   1.947
  132    H    ALA  26           HN       ALA  26 -11.847   1.333   4.623
  133    HA   ALA  26           HA       ALA  26  -9.828  -0.318   5.686
  134   1HB   ALA  26           HB1      ALA  26 -10.519   1.812   6.722
  135   2HB   ALA  26           HB2      ALA  26 -10.552   0.501   7.901
  136   3HB   ALA  26           HB3      ALA  26 -12.056   1.086   7.190
  137    H    GLU  27           HN       GLU  27 -13.275  -0.869   5.422
  138    HA   GLU  27           HA       GLU  27 -13.484  -3.025   7.307
  139   1HB   GLU  27           HB2      GLU  27 -15.600  -3.555   6.117
  140   2HB   GLU  27           HB1      GLU  27 -15.474  -1.842   6.512
  141   1HG   GLU  27           HG2      GLU  27 -15.923  -1.463   4.324
  142   2HG   GLU  27           HG1      GLU  27 -14.268  -1.985   4.019
  143    H    ASP  28           HN       ASP  28 -12.094  -2.837   4.134
  144    HA   ASP  28           HA       ASP  28 -12.402  -5.727   3.614
  145   1HB   ASP  28           HB2      ASP  28 -12.440  -3.935   1.807
  146   2HB   ASP  28           HB1      ASP  28 -10.706  -3.754   2.073
  147    H    LEU  29           HN       LEU  29  -9.724  -3.447   4.319
  148    HA   LEU  29           HA       LEU  29  -7.589  -5.277   4.226
  149   1HB   LEU  29           HB2      LEU  29  -7.859  -3.001   6.200
  150   2HB   LEU  29           HB1      LEU  29  -6.386  -3.691   5.548
  151    HG   LEU  29           HG       LEU  29  -8.220  -2.770   3.460
  152   1HD1  LEU  29          HD11      LEU  29  -7.950  -1.111   5.740
  153   2HD1  LEU  29          HD12      LEU  29  -8.640  -0.684   4.173
  154   3HD1  LEU  29          HD13      LEU  29  -6.925  -0.414   4.486
  155   1HD2  LEU  29          HD21      LEU  29  -5.593  -3.389   3.617
  156   2HD2  LEU  29          HD22      LEU  29  -5.495  -1.643   3.831
  157   3HD2  LEU  29          HD23      LEU  29  -6.249  -2.314   2.385
  158    HA   PRO  30           HA       PRO  30  -8.219  -7.867   7.734
  159   1HB   PRO  30           HB2      PRO  30  -5.601  -8.514   8.278
  160   2HB   PRO  30           HB1      PRO  30  -6.522  -9.181   6.916
  161   1HG   PRO  30           HG2      PRO  30  -4.395  -7.084   6.901
  162   2HG   PRO  30           HG1      PRO  30  -4.846  -8.234   5.632
  163   1HD   PRO  30           HD2      PRO  30  -5.567  -5.515   5.694
  164   2HD   PRO  30           HD1      PRO  30  -6.326  -6.762   4.683
  165    H    ARG  31           HN       ARG  31  -7.022  -8.258  10.030
  166    HA   ARG  31           HA       ARG  31  -7.430  -5.867  11.582
  167   1HB   ARG  31           HB2      ARG  31  -6.550  -8.662  12.125
  168   2HB   ARG  31           HB1      ARG  31  -6.128  -7.443  13.326
  169   1HG   ARG  31           HG2      ARG  31  -8.710  -6.764  12.893
  170   2HG   ARG  31           HG1      ARG  31  -8.799  -8.493  12.553
  171   1HD   ARG  31           HD2      ARG  31  -9.113  -8.562  14.836
  172   2HD   ARG  31           HD1      ARG  31  -7.351  -8.623  14.799
  173    HE   ARG  31           HE       ARG  31  -8.977  -6.362  15.710
  174   1HH1  ARG  31          HH21      ARG  31  -6.429  -7.292  17.014
  175   2HH1  ARG  31          HH22      ARG  31  -5.314  -6.052  16.549
  176   1HH2  ARG  31          HH11      ARG  31  -7.335  -4.820  14.005
  177   2HH2  ARG  31          HH12      ARG  31  -5.827  -4.649  14.840
  178    H    GLY  32           HN       GLY  32  -6.052  -4.316  12.180
  179   1HA   GLY  32           HA2      GLY  32  -4.007  -3.262  12.683
  180   2HA   GLY  32           HA1      GLY  32  -3.171  -4.765  12.301
  181    H    VAL  33           HN       VAL  33  -5.363  -2.729  10.334
  182    HA   VAL  33           HA       VAL  33  -3.113  -2.170   8.478
  183    HB   VAL  33           HB       VAL  33  -5.786  -3.304   7.598
  184   1HG1  VAL  33          1HG1      VAL  33  -5.116  -1.860   5.871
  185   2HG1  VAL  33          2HG1      VAL  33  -4.407  -3.398   5.379
  186   3HG1  VAL  33          3HG1      VAL  33  -3.403  -2.170   6.147
  187   1HG2  VAL  33          1HG2      VAL  33  -3.035  -4.466   7.945
  188   2HG2  VAL  33          2HG2      VAL  33  -4.075  -5.074   6.658
  189   3HG2  VAL  33          3HG2      VAL  33  -4.601  -5.176   8.338
  190    H    ASP  34           HN       ASP  34  -3.224  -0.149   7.589
  191    HA   ASP  34           HA       ASP  34  -5.591   1.520   8.315
  192   1HB   ASP  34           HB2      ASP  34  -2.796   2.411   7.530
  193   2HB   ASP  34           HB1      ASP  34  -4.096   3.445   8.123
  194    HA   PRO  35           HA       PRO  35  -6.557   1.820   4.018
  195   1HB   PRO  35           HB2      PRO  35  -8.182   4.035   4.168
  196   2HB   PRO  35           HB1      PRO  35  -8.683   2.409   4.667
  197   1HG   PRO  35           HG2      PRO  35  -7.947   4.750   6.363
  198   2HG   PRO  35           HG1      PRO  35  -9.021   3.390   6.730
  199   1HD   PRO  35           HD2      PRO  35  -6.366   3.685   7.649
  200   2HD   PRO  35           HD1      PRO  35  -7.325   2.190   7.700
  201    H    SER  36           HN       SER  36  -5.124   4.524   5.771
  202    HA   SER  36           HA       SER  36  -4.603   6.114   3.369
  203   1HB   SER  36           HB2      SER  36  -4.870   6.994   5.787
  204   2HB   SER  36           HB1      SER  36  -3.216   6.434   6.036
  205    HG   SER  36           HG       SER  36  -2.500   7.991   4.782
  206    H    ARG  37           HN       ARG  37  -2.522   4.324   5.689
  207    HA   ARG  37           HA       ARG  37  -0.391   4.240   3.612
  208   1HB   ARG  37           HB2      ARG  37  -0.415   3.831   6.601
  209   2HB   ARG  37           HB1      ARG  37   0.933   3.250   5.623
  210   1HG   ARG  37           HG2      ARG  37   0.979   5.638   4.625
  211   2HG   ARG  37           HG1      ARG  37  -0.013   6.087   6.013
  212   1HD   ARG  37           HD2      ARG  37   1.735   5.070   7.507
  213   2HD   ARG  37           HD1      ARG  37   2.746   4.833   6.081
  214    HE   ARG  37           HE       ARG  37   3.024   7.224   5.925
  215   1HH1  ARG  37          HH11      ARG  37   0.428   8.289   6.725
  216   2HH1  ARG  37          HH12      ARG  37   0.704   8.880   8.330
  217   1HH2  ARG  37          HH21      ARG  37   3.642   7.078   8.773
  218   2HH2  ARG  37          HH22      ARG  37   2.529   8.193   9.492
  219    H    LYS  38           HN       LYS  38  -1.963   2.661   2.507
  220    HA   LYS  38           HA       LYS  38  -2.232  -0.009   3.653
  221   1HB   LYS  38           HB2      LYS  38  -2.616   0.844   0.769
  222   2HB   LYS  38           HB1      LYS  38  -3.259  -0.606   1.537
  223   1HG   LYS  38           HG2      LYS  38  -4.117   1.524   3.161
  224   2HG   LYS  38           HG1      LYS  38  -4.352   2.082   1.507
  225   1HD   LYS  38           HD2      LYS  38  -5.230  -0.566   1.453
  226   2HD   LYS  38           HD1      LYS  38  -5.820   0.050   2.996
  227   1HE   LYS  38           HE2      LYS  38  -6.484   2.148   1.477
  228   2HE   LYS  38           HE1      LYS  38  -6.509   0.912   0.221
  229   1HZ   LYS  38           HZ1      LYS  38  -8.666   1.031   1.174
  230   2HZ   LYS  38           HZ2      LYS  38  -8.053   0.929   2.754
  231   3HZ   LYS  38           HZ3      LYS  38  -7.963  -0.413   1.716
  232    H    GLU  39           HN       GLU  39  -0.007   1.591   1.427
  233    HA   GLU  39           HA       GLU  39   1.269  -0.689   0.313
  234   1HB   GLU  39           HB2      GLU  39   3.140   0.811  -0.173
  235   2HB   GLU  39           HB1      GLU  39   1.614   1.630  -0.491
  236   1HG   GLU  39           HG2      GLU  39   2.295   3.281   0.880
  237   2HG   GLU  39           HG1      GLU  39   2.175   2.146   2.221
  238    H    ASN  40           HN       ASN  40   1.589   0.749   3.502
  239    HA   ASN  40           HA       ASN  40   4.121  -0.466   4.175
  240   1HB   ASN  40           HB2      ASN  40   2.114   1.193   5.464
  241   2HB   ASN  40           HB1      ASN  40   2.689  -0.071   6.554
  242   1HD2  ASN  40          HD21      ASN  40   3.757   2.698   4.574
  243   2HD2  ASN  40          HD22      ASN  40   5.258   2.882   5.345
  244    H    HIS  41           HN       HIS  41   0.863  -1.687   4.048
  245    HA   HIS  41           HA       HIS  41   1.486  -3.945   5.851
  246   1HB   HIS  41           HB2      HIS  41  -1.044  -3.314   4.303
  247   2HB   HIS  41           HB1      HIS  41  -0.870  -4.560   5.545
  248    HD1  HIS  41           HD1      HIS  41  -0.374  -3.704   8.014
  249    HD2  HIS  41           HD2      HIS  41  -1.378  -0.711   5.296
  250    HE1  HIS  41           HE1      HIS  41  -0.863  -1.629   9.382
  251    H    LEU  42           HN       LEU  42   2.150  -3.324   2.648
  252    HA   LEU  42           HA       LEU  42   1.550  -5.979   1.601
  253   1HB   LEU  42           HB2      LEU  42   2.545  -3.344   0.577
  254   2HB   LEU  42           HB1      LEU  42   3.013  -4.789  -0.306
  255    HG   LEU  42           HG       LEU  42   0.402  -5.333  -0.026
  256   1HD1  LEU  42          HD11      LEU  42  -0.008  -3.263   1.265
  257   2HD1  LEU  42          HD12      LEU  42  -0.905  -3.261  -0.253
  258   3HD1  LEU  42          HD13      LEU  42   0.572  -2.308  -0.099
  259   1HD2  LEU  42          HD21      LEU  42   1.880  -3.693  -2.066
  260   2HD2  LEU  42          HD22      LEU  42   0.143  -3.932  -2.245
  261   3HD2  LEU  42          HD23      LEU  42   1.225  -5.323  -2.213
  262    H    SER  43           HN       SER  43   3.053  -7.602   1.807
  263    HA   SER  43           HA       SER  43   5.429  -7.408   3.288
  264   1HB   SER  43           HB2      SER  43   4.129  -9.500   2.349
  265   2HB   SER  43           HB1      SER  43   5.267  -9.358   1.011
  266    HG   SER  43           HG       SER  43   6.793 -10.068   2.272
  267    H    ASP  44           HN       ASP  44   7.710  -7.881   2.326
  268    HA   ASP  44           HA       ASP  44   8.690  -5.690   0.915
  269   1HB   ASP  44           HB2      ASP  44   9.779  -8.044   1.913
  270   2HB   ASP  44           HB1      ASP  44  10.125  -8.131   0.187
  271    H    GLU  45           HN       GLU  45   7.503  -8.759  -0.462
  272    HA   GLU  45           HA       GLU  45   8.065  -7.935  -3.198
  273   1HB   GLU  45           HB2      GLU  45   6.531 -10.239  -1.996
  274   2HB   GLU  45           HB1      GLU  45   6.613  -9.975  -3.738
  275   1HG   GLU  45           HG2      GLU  45   8.768 -10.680  -3.867
  276   2HG   GLU  45           HG1      GLU  45   9.227  -9.841  -2.385
  277    H    ASP  46           HN       ASP  46   5.274  -7.912  -1.071
  278    HA   ASP  46           HA       ASP  46   3.263  -7.284  -2.976
  279   1HB   ASP  46           HB2      ASP  46   3.595  -6.791  -0.015
  280   2HB   ASP  46           HB1      ASP  46   2.203  -6.178  -0.867
  281    H    PHE  47           HN       PHE  47   5.150  -5.120  -0.845
  282    HA   PHE  47           HA       PHE  47   4.161  -2.682  -1.978
  283   1HB   PHE  47           HB2      PHE  47   5.357  -2.881   0.221
  284   2HB   PHE  47           HB1      PHE  47   6.855  -3.170  -0.670
  285    HD1  PHE  47           HD1      PHE  47   4.038  -0.796  -1.390
  286    HD2  PHE  47           HD2      PHE  47   8.178  -1.268  -0.350
  287    HE1  PHE  47           HE1      PHE  47   4.383   1.647  -1.639
  288    HE2  PHE  47           HE2      PHE  47   8.516   1.171  -0.600
  289    HZ   PHE  47           HZ       PHE  47   6.627   2.626  -1.243
  290    H    LYS  48           HN       LYS  48   6.698  -4.917  -2.976
  291    HA   LYS  48           HA       LYS  48   7.841  -3.008  -4.902
  292   1HB   LYS  48           HB2      LYS  48   8.454  -5.805  -4.022
  293   2HB   LYS  48           HB1      LYS  48   9.054  -5.266  -5.590
  294   1HG   LYS  48           HG2      LYS  48   9.440  -3.489  -3.204
  295   2HG   LYS  48           HG1      LYS  48  10.502  -4.881  -3.411
  296   1HD   LYS  48           HD2      LYS  48  10.029  -3.129  -5.787
  297   2HD   LYS  48           HD1      LYS  48  11.081  -2.519  -4.511
  298   1HE   LYS  48           HE2      LYS  48  12.337  -4.724  -4.645
  299   2HE   LYS  48           HE1      LYS  48  11.410  -5.070  -6.105
  300   1HZ   LYS  48           HZ1      LYS  48  13.538  -4.049  -6.624
  301   2HZ   LYS  48           HZ2      LYS  48  13.143  -2.693  -5.679
  302   3HZ   LYS  48           HZ3      LYS  48  12.259  -3.038  -7.089
  303    H    ALA  49           HN       ALA  49   5.307  -5.399  -4.894
  304    HA   ALA  49           HA       ALA  49   5.409  -5.748  -7.814
  305   1HB   ALA  49           HB1      ALA  49   3.521  -6.859  -5.719
  306   2HB   ALA  49           HB2      ALA  49   4.867  -7.717  -6.471
  307   3HB   ALA  49           HB3      ALA  49   3.463  -7.261  -7.436
  308    H    VAL  50           HN       VAL  50   3.183  -4.489  -5.345
  309    HA   VAL  50           HA       VAL  50   1.242  -3.467  -7.203
  310    HB   VAL  50           HB       VAL  50   1.851  -2.972  -4.287
  311   1HG1  VAL  50          1HG1      VAL  50  -0.305  -1.653  -4.266
  312   2HG1  VAL  50          2HG1      VAL  50  -0.199  -1.588  -6.025
  313   3HG1  VAL  50          3HG1      VAL  50   1.056  -0.841  -5.038
  314   1HG2  VAL  50          1HG2      VAL  50  -0.312  -4.343  -5.891
  315   2HG2  VAL  50          2HG2      VAL  50  -0.556  -3.909  -4.199
  316   3HG2  VAL  50          3HG2      VAL  50   0.729  -5.031  -4.645
  317    H    PHE  51           HN       PHE  51   3.914  -1.868  -5.412
  318    HA   PHE  51           HA       PHE  51   3.454   0.631  -6.886
  319   1HB   PHE  51           HB2      PHE  51   5.222  -0.239  -4.617
  320   2HB   PHE  51           HB1      PHE  51   5.499   1.287  -5.441
  321    HD1  PHE  51           HD1      PHE  51   4.254   3.194  -4.849
  322    HD2  PHE  51           HD2      PHE  51   2.813  -0.708  -3.787
  323    HE1  PHE  51           HE1      PHE  51   2.413   4.227  -3.549
  324    HE2  PHE  51           HE2      PHE  51   0.974   0.321  -2.488
  325    HZ   PHE  51           HZ       PHE  51   0.775   2.792  -2.370
  326    H    GLY  52           HN       GLY  52   5.556  -2.153  -7.070
  327   1HA   GLY  52           HA2      GLY  52   7.145  -2.690  -8.728
  328   2HA   GLY  52           HA1      GLY  52   6.740  -1.178  -9.541
  329    H    MET  53           HN       MET  53   7.510  -0.834  -6.208
  330    HA   MET  53           HA       MET  53  10.372  -0.393  -6.650
  331   1HB   MET  53           HB2      MET  53  10.290   1.949  -5.896
  332   2HB   MET  53           HB1      MET  53   9.378   1.730  -7.388
  333   1HG   MET  53           HG2      MET  53   7.314   1.412  -5.886
  334   2HG   MET  53           HG1      MET  53   8.308   2.056  -4.580
  335   1HE   MET  53           HE1      MET  53   9.601   5.332  -6.472
  336   2HE   MET  53           HE2      MET  53  10.230   3.687  -6.389
  337   3HE   MET  53           HE3      MET  53   9.686   4.491  -4.918
  338    H    THR  54           HN       THR  54  11.471   0.185  -4.556
  339    HA   THR  54           HA       THR  54  10.179  -1.234  -2.319
  340    HB   THR  54           HB       THR  54  12.697  -0.491  -1.461
  341    HG1  THR  54           HG1      THR  54  13.541   0.228  -3.286
  342   1HG2  THR  54          1HG2      THR  54  12.948  -2.732  -1.309
  343   2HG2  THR  54          2HG2      THR  54  12.672  -2.967  -3.035
  344   3HG2  THR  54          3HG2      THR  54  11.302  -2.810  -1.936
  345    H    ARG  55           HN       ARG  55  11.079  -0.146  -0.115
  346    HA   ARG  55           HA       ARG  55   9.654   2.350   0.145
  347   1HB   ARG  55           HB2      ARG  55  10.500   2.214   2.502
  348   2HB   ARG  55           HB1      ARG  55   9.630   0.783   1.985
  349   1HG   ARG  55           HG2      ARG  55  12.325   0.332   1.281
  350   2HG   ARG  55           HG1      ARG  55  12.370   1.031   2.898
  351   1HD   ARG  55           HD2      ARG  55  11.931  -1.075   3.616
  352   2HD   ARG  55           HD1      ARG  55  10.276  -0.745   3.105
  353    HE   ARG  55           HE       ARG  55  12.223  -1.973   1.199
  354   1HH1  ARG  55          HH21      ARG  55  10.498  -3.479   3.417
  355   2HH1  ARG  55          HH22      ARG  55   9.280  -4.157   2.389
  356   1HH2  ARG  55          HH11      ARG  55  10.114  -2.188  -0.348
  357   2HH2  ARG  55          HH12      ARG  55   9.062  -3.425   0.254
  358    H    SER  56           HN       SER  56  13.048   1.436  -0.211
  359    HA   SER  56           HA       SER  56  14.235   3.905   0.628
  360   1HB   SER  56           HB2      SER  56  15.132   1.743  -1.288
  361   2HB   SER  56           HB1      SER  56  16.121   3.161  -0.952
  362    HG   SER  56           HG       SER  56  15.386   1.030   0.708
  363    H    ALA  57           HN       ALA  57  12.831   2.841  -2.445
  364    HA   ALA  57           HA       ALA  57  13.622   5.302  -3.847
  365   1HB   ALA  57           HB1      ALA  57  11.703   3.095  -4.669
  366   2HB   ALA  57           HB2      ALA  57  13.419   3.152  -5.072
  367   3HB   ALA  57           HB3      ALA  57  12.319   4.370  -5.720
  368    H    PHE  58           HN       PHE  58  10.775   3.948  -2.254
  369    HA   PHE  58           HA       PHE  58   8.832   5.828  -3.072
  370   1HB   PHE  58           HB2      PHE  58   8.662   3.607  -1.686
  371   2HB   PHE  58           HB1      PHE  58   8.863   4.684  -0.302
  372    HD1  PHE  58           HD1      PHE  58   7.012   5.903   0.528
  373    HD2  PHE  58           HD2      PHE  58   6.860   4.189  -3.401
  374    HE1  PHE  58           HE1      PHE  58   4.617   6.530   0.352
  375    HE2  PHE  58           HE2      PHE  58   4.464   4.815  -3.583
  376    HZ   PHE  58           HZ       PHE  58   3.343   5.984  -1.705
  377    H    ALA  59           HN       ALA  59  11.344   6.026  -0.661
  378    HA   ALA  59           HA       ALA  59  10.326   8.370   0.704
  379   1HB   ALA  59           HB1      ALA  59  13.153   7.279   0.559
  380   2HB   ALA  59           HB2      ALA  59  11.944   6.836   1.764
  381   3HB   ALA  59           HB3      ALA  59  12.574   8.482   1.711
  382    H    ASN  60           HN       ASN  60  12.329   7.854  -2.152
  383    HA   ASN  60           HA       ASN  60  13.078  10.707  -2.292
  384   1HB   ASN  60           HB2      ASN  60  14.045   8.220  -3.418
  385   2HB   ASN  60           HB1      ASN  60  13.786   9.413  -4.694
  386   1HD2  ASN  60          HD21      ASN  60  15.474   8.924  -1.565
  387   2HD2  ASN  60          HD22      ASN  60  16.656  10.110  -1.841
  388    H    LEU  61           HN       LEU  61  10.226   9.267  -2.879
  389    HA   LEU  61           HA       LEU  61   9.624  10.059  -5.579
  390   1HB   LEU  61           HB2      LEU  61   8.064   9.162  -3.176
  391   2HB   LEU  61           HB1      LEU  61   7.214   9.835  -4.559
  392    HG   LEU  61           HG       LEU  61   9.223   7.587  -4.797
  393   1HD1  LEU  61          HD11      LEU  61   7.278   6.927  -3.387
  394   2HD1  LEU  61          HD12      LEU  61   7.317   6.064  -4.924
  395   3HD1  LEU  61          HD13      LEU  61   6.198   7.408  -4.695
  396   1HD2  LEU  61          HD21      LEU  61   7.047   8.606  -6.650
  397   2HD2  LEU  61          HD22      LEU  61   8.149   7.272  -6.990
  398   3HD2  LEU  61          HD23      LEU  61   8.773   8.914  -6.839
  399    HA   PRO  62           HA       PRO  62   8.558  14.306  -5.050
  400   1HB   PRO  62           HB2      PRO  62   6.472  14.513  -6.802
  401   2HB   PRO  62           HB1      PRO  62   8.157  14.364  -7.310
  402   1HG   PRO  62           HG2      PRO  62   6.001  12.329  -7.375
  403   2HG   PRO  62           HG1      PRO  62   7.436  12.471  -8.399
  404   1HD   PRO  62           HD2      PRO  62   7.121  10.676  -6.243
  405   2HD   PRO  62           HD1      PRO  62   8.655  11.084  -7.041
  406    H    LEU  63           HN       LEU  63   5.379  13.126  -5.760
  407    HA   LEU  63           HA       LEU  63   4.104  12.862  -3.306
  408   1HB   LEU  63           HB2      LEU  63   2.974  15.210  -3.227
  409   2HB   LEU  63           HB1      LEU  63   4.595  15.062  -2.556
  410    HG   LEU  63           HG       LEU  63   5.360  15.710  -4.993
  411   1HD1  LEU  63          HD11      LEU  63   2.503  15.919  -5.174
  412   2HD1  LEU  63          HD12      LEU  63   3.711  16.211  -6.426
  413   3HD1  LEU  63          HD13      LEU  63   3.207  17.527  -5.363
  414   1HD2  LEU  63          HD21      LEU  63   5.280  18.095  -4.344
  415   2HD2  LEU  63          HD22      LEU  63   5.741  17.076  -2.981
  416   3HD2  LEU  63          HD23      LEU  63   4.099  17.709  -3.091
  417    H    TRP  64           HN       TRP  64   3.998  14.306  -6.519
  418    HA   TRP  64           HA       TRP  64   1.194  13.875  -6.966
  419   1HB   TRP  64           HB2      TRP  64   1.756  14.584  -9.235
  420   2HB   TRP  64           HB1      TRP  64   2.544  15.653  -8.087
  421    HD1  TRP  64           HD1      TRP  64   5.231  15.470  -7.866
  422    HE1  TRP  64           HE1      TRP  64   6.995  14.453  -9.446
  423    HE3  TRP  64           HE3      TRP  64   2.220  12.659 -10.853
  424    HZ2  TRP  64           HZ2      TRP  64   7.116  12.665 -11.681
  425    HZ3  TRP  64           HZ3      TRP  64   3.172  11.298 -12.701
  426    HH2  TRP  64           HH2      TRP  64   5.618  11.297 -13.115
  427    H    LYS  65           HN       LYS  65   4.246  12.195  -7.592
  428    HA   LYS  65           HA       LYS  65   2.977  10.021  -9.103
  429   1HB   LYS  65           HB2      LYS  65   5.275  10.474  -9.648
  430   2HB   LYS  65           HB1      LYS  65   5.752  10.438  -7.952
  431   1HG   LYS  65           HG2      LYS  65   5.579   8.108  -7.812
  432   2HG   LYS  65           HG1      LYS  65   4.506   8.006  -9.210
  433   1HD   LYS  65           HD2      LYS  65   6.321   8.546 -10.722
  434   2HD   LYS  65           HD1      LYS  65   7.407   8.868  -9.370
  435   1HE   LYS  65           HE2      LYS  65   7.065   6.471  -8.641
  436   2HE   LYS  65           HE1      LYS  65   6.205   6.201 -10.157
  437   1HZ   LYS  65           HZ1      LYS  65   8.185   6.922 -11.355
  438   2HZ   LYS  65           HZ2      LYS  65   8.522   5.587 -10.360
  439   3HZ   LYS  65           HZ3      LYS  65   9.009   7.145  -9.889
  440    H    GLN  66           HN       GLN  66   4.275  10.546  -5.825
  441    HA   GLN  66           HA       GLN  66   3.970   8.028  -4.645
  442   1HB   GLN  66           HB2      GLN  66   4.791  10.144  -3.535
  443   2HB   GLN  66           HB1      GLN  66   3.118  10.648  -3.380
  444   1HG   GLN  66           HG2      GLN  66   2.760   9.291  -1.616
  445   2HG   GLN  66           HG1      GLN  66   3.517   7.921  -2.427
  446   1HE2  GLN  66          1HE2      GLN  66   6.121   8.473  -2.694
  447   2HE2  GLN  66          2HE2      GLN  66   6.853   8.914  -1.227
  448    H    GLN  67           HN       GLN  67   1.537  10.608  -4.724
  449    HA   GLN  67           HA       GLN  67  -0.613   9.066  -3.664
  450   1HB   GLN  67           HB2      GLN  67  -1.876  10.962  -3.998
  451   2HB   GLN  67           HB1      GLN  67  -0.259  11.633  -4.147
  452   1HG   GLN  67           HG2      GLN  67  -0.383  11.387  -6.605
  453   2HG   GLN  67           HG1      GLN  67  -2.035  10.793  -6.443
  454   1HE2  GLN  67          1HE2      GLN  67  -0.067  13.635  -5.362
  455   2HE2  GLN  67          2HE2      GLN  67  -1.316  14.761  -5.588
  456    H    ASN  68           HN       ASN  68   0.390   9.630  -7.042
  457    HA   ASN  68           HA       ASN  68  -1.831   8.164  -8.177
  458   1HB   ASN  68           HB2      ASN  68   0.746   9.286  -9.168
  459   2HB   ASN  68           HB1      ASN  68   0.015   7.995 -10.121
  460   1HD2  ASN  68          HD21      ASN  68  -0.591  11.276  -8.830
  461   2HD2  ASN  68          HD22      ASN  68  -1.843  11.645  -9.915
  462    H    LEU  69           HN       LEU  69   1.060   7.272  -6.591
  463    HA   LEU  69           HA       LEU  69   1.288   4.624  -7.826
  464   1HB   LEU  69           HB2      LEU  69   2.626   5.936  -5.450
  465   2HB   LEU  69           HB1      LEU  69   2.886   4.244  -5.861
  466    HG   LEU  69           HG       LEU  69   3.252   6.450  -7.845
  467   1HD1  LEU  69          HD11      LEU  69   5.166   5.312  -5.822
  468   2HD1  LEU  69          HD12      LEU  69   4.872   7.003  -6.225
  469   3HD1  LEU  69          HD13      LEU  69   5.757   5.970  -7.347
  470   1HD2  LEU  69          HD21      LEU  69   4.660   4.708  -8.960
  471   2HD2  LEU  69          HD22      LEU  69   2.971   4.230  -8.798
  472   3HD2  LEU  69          HD23      LEU  69   4.182   3.574  -7.697
  473    H    LYS  70           HN       LYS  70  -0.021   6.065  -4.907
  474    HA   LYS  70           HA       LYS  70  -0.865   3.507  -3.754
  475   1HB   LYS  70           HB2      LYS  70  -1.601   6.364  -3.045
  476   2HB   LYS  70           HB1      LYS  70  -2.030   4.945  -2.091
  477   1HG   LYS  70           HG2      LYS  70   0.798   4.908  -2.675
  478   2HG   LYS  70           HG1      LYS  70   0.361   6.452  -1.945
  479   1HD   LYS  70           HD2      LYS  70  -1.018   4.893  -0.292
  480   2HD   LYS  70           HD1      LYS  70   0.170   3.693  -0.800
  481   1HE   LYS  70           HE2      LYS  70   1.989   4.996  -0.003
  482   2HE   LYS  70           HE1      LYS  70   0.993   6.444   0.138
  483   1HZ   LYS  70           HZ1      LYS  70   1.501   5.196   2.261
  484   2HZ   LYS  70           HZ2      LYS  70   0.435   3.996   1.706
  485   3HZ   LYS  70           HZ3      LYS  70  -0.127   5.575   1.981
  486    H    LYS  71           HN       LYS  71  -2.382   6.197  -5.527
  487    HA   LYS  71           HA       LYS  71  -5.068   5.120  -5.434
  488   1HB   LYS  71           HB2      LYS  71  -4.094   7.542  -6.058
  489   2HB   LYS  71           HB1      LYS  71  -4.201   6.878  -7.689
  490   1HG   LYS  71           HG2      LYS  71  -6.611   6.113  -6.658
  491   2HG   LYS  71           HG1      LYS  71  -6.354   7.642  -5.818
  492   1HD   LYS  71           HD2      LYS  71  -5.742   8.592  -8.146
  493   2HD   LYS  71           HD1      LYS  71  -6.515   7.141  -8.787
  494   1HE   LYS  71           HE2      LYS  71  -8.602   7.868  -8.253
  495   2HE   LYS  71           HE1      LYS  71  -8.078   8.527  -6.704
  496   1HZ   LYS  71           HZ1      LYS  71  -7.647   9.783  -9.361
  497   2HZ   LYS  71           HZ2      LYS  71  -7.119  10.414  -7.875
  498   3HZ   LYS  71           HZ3      LYS  71  -8.781  10.279  -8.202
  499    H    GLU  72           HN       GLU  72  -2.260   4.277  -7.222
  500    HA   GLU  72           HA       GLU  72  -3.384   3.399  -9.687
  501   1HB   GLU  72           HB2      GLU  72  -0.848   3.248  -8.337
  502   2HB   GLU  72           HB1      GLU  72  -1.246   1.661  -8.990
  503   1HG   GLU  72           HG2      GLU  72  -1.456   2.507 -11.205
  504   2HG   GLU  72           HG1      GLU  72  -1.505   4.178 -10.643
  505    H    LYS  73           HN       LYS  73  -2.528   1.445  -6.792
  506    HA   LYS  73           HA       LYS  73  -4.062  -0.837  -7.808
  507   1HB   LYS  73           HB2      LYS  73  -1.983  -0.479  -5.932
  508   2HB   LYS  73           HB1      LYS  73  -3.369  -1.053  -5.005
  509   1HG   LYS  73           HG2      LYS  73  -2.568  -2.377  -7.596
  510   2HG   LYS  73           HG1      LYS  73  -1.822  -2.836  -6.065
  511   1HD   LYS  73           HD2      LYS  73  -3.712  -3.859  -5.297
  512   2HD   LYS  73           HD1      LYS  73  -4.779  -2.663  -6.032
  513   1HE   LYS  73           HE2      LYS  73  -4.277  -3.682  -8.272
  514   2HE   LYS  73           HE1      LYS  73  -3.380  -4.953  -7.441
  515   1HZ   LYS  73           HZ1      LYS  73  -5.421  -5.449  -6.178
  516   2HZ   LYS  73           HZ2      LYS  73  -5.605  -5.694  -7.849
  517   3HZ   LYS  73           HZ3      LYS  73  -6.261  -4.310  -7.114
  518    H    GLY  74           HN       GLY  74  -4.320   1.262  -4.903
  519   1HA   GLY  74           HA2      GLY  74  -6.904   2.037  -4.897
  520   2HA   GLY  74           HA1      GLY  74  -7.091   0.335  -4.472
  521    H    LEU  75           HN       LEU  75  -5.204   3.218  -3.488
  522    HA   LEU  75           HA       LEU  75  -5.692   2.471  -0.647
  523   1HB   LEU  75           HB2      LEU  75  -3.048   3.700  -1.263
  524   2HB   LEU  75           HB1      LEU  75  -3.472   2.524  -0.026
  525    HG   LEU  75           HG       LEU  75  -3.335   1.839  -2.969
  526   1HD1  LEU  75          HD11      LEU  75  -1.138   2.654  -1.989
  527   2HD1  LEU  75          HD12      LEU  75  -1.114   1.008  -2.620
  528   3HD1  LEU  75          HD13      LEU  75  -1.218   1.285  -0.881
  529   1HD2  LEU  75          HD21      LEU  75  -2.791  -0.266  -1.036
  530   2HD2  LEU  75          HD22      LEU  75  -4.006  -0.218  -2.313
  531   3HD2  LEU  75          HD23      LEU  75  -4.361   0.478  -0.733
  532    H    PHE  76           HN       PHE  76  -4.506   4.935  -2.948
  533    HA   PHE  76           HA       PHE  76  -5.304   7.063  -1.100
  534   1HB   PHE  76           HB2      PHE  76  -3.663   6.851  -3.570
  535   2HB   PHE  76           HB1      PHE  76  -4.467   8.388  -3.276
  536    HD1  PHE  76           HD1      PHE  76  -3.360   6.120  -0.560
  537    HD2  PHE  76           HD2      PHE  76  -2.450   9.657  -2.824
  538    HE1  PHE  76           HE1      PHE  76  -1.609   6.730   1.086
  539    HE2  PHE  76           HE2      PHE  76  -0.700  10.262  -1.185
  540    HZ   PHE  76           HZ       PHE  76  -0.278   8.799   0.775