*HEADER    DNA BINDING PROTEIN                     24-OCT-19   6URS              
*TITLE     SLEEPING BEAUTY TRANSPOSASE PAI SUBDOMAIN MUTANT - H19Y               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: SLEEPING BEAUTY TRANSPOSASE PAI SUBDOMAIN;                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: ONCORHYNCHUS MYKISS;                            
*SOURCE   3 ORGANISM_COMMON: RAINBOW TROUT;                                      
*SOURCE   4 ORGANISM_TAXID: 8022;                                                
*SOURCE   5 GENE: GSONMT00045019001;                                             
*SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
*KEYWDS    TRANSPOSASE, DNA BINDING PROTEIN                                      
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    8                                                                     
*AUTHOR    I.V.NESMELOVA,G.O.LEIGHTON,C.YAN,J.LUSTIG,R.I.CORONA,J.T.GUO,Z.IVICS  
*REVDAT   1   28-OCT-20 6URS    0                                                
# Restraints file 1: h19y_dihe.tbl
assign (resid   9 and name c     ) (resid   10 and name n    )
	   (resid   10 and name ca   ) (resid   10 and name c    )    1.0  -70.0   30.0 2
assign (resid   10 and name C    ) (resid   11 and name N    )
       (resid   11 and name CA   ) (resid   11 and name C    )    1.0  -64.0   30.0 2
assign (resid   11 and name N    ) (resid   11 and name CA   )
       (resid   11 and name C    ) (resid   12 and name N    )    1.0  -41.0   30.0 2
assign (resid   11 and name C    ) (resid   12 and name N    )
       (resid   12 and name CA   ) (resid   12 and name C    )    1.0  -64.4   30.0 2
assign (resid   12 and name N    ) (resid   12 and name CA   )
       (resid   12 and name C    ) (resid   13 and name N    )    1.0  -41.0   30.0 2
assign (resid   12 and name C    ) (resid   13 and name N    )
       (resid   13 and name CA   ) (resid   13 and name C    )    1.0  -64.2   30.0 2
assign (resid   13 and name N    ) (resid   13 and name CA   )
       (resid   13 and name C    ) (resid   14 and name N    )    1.0  -41.0   30.0 2
assign (resid   13 and name C    ) (resid   14 and name N    )
       (resid   14 and name CA   ) (resid   14 and name C    )    1.0  -64.0   30.0 2
assign (resid   14 and name N    ) (resid   14 and name CA   )
       (resid   14 and name C    ) (resid   15 and name N    )    1.0  -41.0   30.0 2
assign (resid   14 and name C    ) (resid   15 and name N    )
       (resid   15 and name CA   ) (resid   15 and name C    )    1.0  -58.2   30.0 2
assign (resid   15 and name N    ) (resid   15 and name CA   )
       (resid   15 and name C    ) (resid   16 and name N    )    1.0  -42.2   30.0 2
assign (resid   15 and name C    ) (resid   16 and name N    )
       (resid   16 and name CA   ) (resid   16 and name C    )    1.0  -62.9   30.0 2
assign (resid   16 and name N    ) (resid   16 and name CA   )
       (resid   16 and name C    ) (resid   17 and name N    )    1.0  -42.6   30.0 2
assign (resid   16 and name C    ) (resid   17 and name N    )
       (resid   17 and name CA   ) (resid   17 and name C    )    1.0  -62.3   30.0 2
assign (resid   17 and name N    ) (resid   17 and name CA   )
       (resid   17 and name C    ) (resid   18 and name N    )    1.0  -47.0   30.0 2
assign (resid   17 and name C    ) (resid   18 and name N    )
       (resid   18 and name CA   ) (resid   18 and name C    )    1.0  -62.5   30.0 2
assign (resid   18 and name N    ) (resid   18 and name CA   )
       (resid   18 and name C    ) (resid   19 and name N    )    1.0  -41.6   31.0 2
assign (resid   18 and name C    ) (resid   19 and name N    )
       (resid   19 and name CA   ) (resid   19 and name C    )    1.0  -64.0   30.0 2
assign (resid   19 and name N    ) (resid   19 and name CA   )
       (resid   19 and name C    ) (resid   20 and name N    )    1.0  -44.7   30.0 2
assign (resid   19 and name C    ) (resid   20 and name N    )
       (resid   20 and name CA   ) (resid   20 and name C    )    1.0  -64.0   30.0 2
assign (resid   20 and name N    ) (resid   20 and name CA   )
       (resid   20 and name C    ) (resid   21 and name N    )    1.0  -41.0   30.0 2
assign (resid   20 and name C    ) (resid   21 and name N    )
       (resid   21 and name CA   ) (resid   21 and name C    )    1.0  -64.1   30.0 2
assign (resid   21 and name N    ) (resid   21 and name CA   )
       (resid   21 and name C    ) (resid   22 and name N    )    1.0  -42.9   30.0 2
assign (resid   21 and name C    ) (resid   22 and name N    )
       (resid   22 and name CA   ) (resid   22 and name C    )    1.0  -64.8   33.7 2
assign (resid   22 and name N    ) (resid   22 and name CA   )
       (resid   22 and name C    ) (resid   23 and name N    )    1.0  -41.0   35.0 2
assign (resid   28 and name C    ) (resid   29 and name N    )
       (resid   29 and name CA   ) (resid   29 and name C    )    1.0  -64.9   30.0 2
assign (resid   29 and name N    ) (resid   29 and name CA   )
       (resid   29 and name C    ) (resid   30 and name N    )    1.0  -40.8   30.0 2
assign (resid   29 and name C    ) (resid   30 and name N    )
       (resid   30 and name CA   ) (resid   30 and name C    )    1.0  -64.0   30.0 2
assign (resid   30 and name N    ) (resid   30 and name CA   )
       (resid   30 and name C    ) (resid   31 and name N    )    1.0  -41.0   30.0 2
assign (resid   30 and name C    ) (resid   31 and name N    )
       (resid   31 and name CA   ) (resid   31 and name C    )    1.0  -64.0   30.0 2
assign (resid   31 and name N    ) (resid   31 and name CA   )
       (resid   31 and name C    ) (resid   32 and name N    )    1.0  -40.1   30.0 2
assign (resid   31 and name C    ) (resid   32 and name N    )
       (resid   32 and name CA   ) (resid   32 and name C    )    1.0  -64.8   36.0 2
assign (resid   32 and name N    ) (resid   32 and name CA   )
       (resid   32 and name C    ) (resid   33 and name N    )    1.0  -40.8   37.2 2
assign (resid   32 and name C    ) (resid   33 and name N    )
       (resid   33 and name CA   ) (resid   33 and name C    )    1.0  -65.3   33.2 2
assign (resid   33 and name N    ) (resid   33 and name CA   )
       (resid   33 and name C    ) (resid   34 and name N    )    1.0  -40.1   30.0 2
assign (resid   38 and name C    ) (resid   39 and name N    )
       (resid   39 and name CA   ) (resid   39 and name C    )    1.0  -64.0   30.1 2
assign (resid   39 and name N    ) (resid   39 and name CA   )
       (resid   39 and name C    ) (resid   40 and name N    )    1.0  -41.9   42.9 2
assign (resid   39 and name C    ) (resid   40 and name N    )
       (resid   40 and name CA   ) (resid   40 and name C    )    1.0  -64.0   30.0 2
assign (resid   40 and name N    ) (resid   40 and name CA   )
       (resid   40 and name C    ) (resid   41 and name N    )    1.0  -41.9   30.0 2
assign (resid   40 and name C    ) (resid   41 and name N    )
       (resid   41 and name CA   ) (resid   41 and name C    )    1.0  -64.9   30.0 2
assign (resid   41 and name N    ) (resid   41 and name CA   )
       (resid   41 and name C    ) (resid   42 and name N    )    1.0  -41.8   30.0 2
assign (resid   41 and name C    ) (resid   42 and name N    )
       (resid   42 and name CA   ) (resid   42 and name C    )    1.0  -64.0   30.0 2
assign (resid   42 and name N    ) (resid   42 and name CA   )
       (resid   42 and name C    ) (resid   43 and name N    )    1.0  -41.6   30.0 2
assign (resid   42 and name C    ) (resid   43 and name N    )
       (resid   43 and name CA   ) (resid   43 and name C    )    1.0  -64.0   30.0 2
assign (resid   43 and name N    ) (resid   43 and name CA   )
       (resid   43 and name C    ) (resid   44 and name N    )    1.0  -41.0   36.3 2
assign (resid   43 and name C    ) (resid   44 and name N    )
       (resid   44 and name CA   ) (resid   44 and name C    )    1.0  -63.9   30.0 2
assign (resid   44 and name N    ) (resid   44 and name CA   )
       (resid   44 and name C    ) (resid   45 and name N    )    1.0  -42.8   30.0 2
assign (resid   44 and name C    ) (resid   45 and name N    )
       (resid   45 and name CA   ) (resid   45 and name C    )    1.0  -64.7   30.0 2
assign (resid   45 and name N    ) (resid   45 and name CA   )
       (resid   45 and name C    ) (resid   46 and name N    )    1.0  -41.6   30.0 2
assign (resid   45 and name C    ) (resid   46 and name N    )
       (resid   46 and name CA   ) (resid   46 and name C    )    1.0  -63.5   30.0 2
assign (resid   46 and name N    ) (resid   46 and name CA   )
       (resid   46 and name C    ) (resid   47 and name N    )    1.0  -43.2   30.0 2
assign (resid   46 and name C    ) (resid   47 and name N    )
       (resid   47 and name CA   ) (resid   47 and name C    )    1.0  -63.6   30.0 2
assign (resid   47 and name N    ) (resid   47 and name CA   )
       (resid   47 and name C    ) (resid   48 and name N    )    1.0  -41.7   41.9 2
assign (resid   47 and name C    ) (resid   48 and name N    )
       (resid   48 and name CA   ) (resid   48 and name C    )    1.0  -64.5   30.0 2
assign (resid   48 and name N    ) (resid   48 and name CA   )
       (resid   48 and name C    ) (resid   49 and name N    )    1.0  -41.2   30.0 2
assign (resid   48 and name C    ) (resid   49 and name N    )
       (resid   49 and name CA   ) (resid   49 and name C    )    1.0  -64.3   30.0 2
assign (resid   49 and name N    ) (resid   49 and name CA   )
       (resid   49 and name C    ) (resid   50 and name N    )    1.0  -41.4   30.0 2
assign (resid   49 and name C    ) (resid   50 and name N    )
       (resid   50 and name CA   ) (resid   50 and name C    )    1.0  -64.4   30.0 2
assign (resid   50 and name N    ) (resid   50 and name CA   )
       (resid   50 and name C    ) (resid   51 and name N    )    1.0  -41.5   30.0 2
assign (resid   50 and name C    ) (resid   51 and name N    )
       (resid   51 and name CA   ) (resid   51 and name C    )    1.0  -64.0   30.0 2
assign (resid   51 and name N    ) (resid   51 and name CA   )
       (resid   51 and name C    ) (resid   52 and name N    )    1.0  -41.7   30.0 2
assign (resid   51 and name C    ) (resid   52 and name N    )
       (resid   52 and name CA   ) (resid   52 and name C    )    1.0  -64.0   30.0 2
assign (resid   52 and name N    ) (resid   52 and name CA   )
       (resid   52 and name C    ) (resid   53 and name N    )    1.0  -41.7   30.0 2
assign (resid   52 and name C    ) (resid   53 and name N    )
       (resid   53 and name CA   ) (resid   53 and name C    )    1.0  -64.0   30.0 2
assign (resid   53 and name N    ) (resid   53 and name CA   )
       (resid   53 and name C    ) (resid   54 and name N    )    1.0  -41.7   30.0 2
assign (resid   53 and name N    ) (resid   54 and name CA   )
       (resid   54 and name C    ) (resid   54 and name N    )    1.0  -64.7   30.0 2

# Restraints file 2: h19y_noe.tbl
REMARK NOE PAI FILE
REMARK helix 1 Q11-S23  helix 2 A29-R33  helix 3 S39-G52

! SET ECHO=OFF MESSAGE=OFF END

! hbonds

! helix 1

assign (resid 11 and name   O ) (resid 15 and name   HN )  2.15 0.35 0.55
assign (resid 11 and name   O ) (resid 15 and name    N )  2.90 0.40 0.60
assign (resid 12 and name   O ) (resid 16 and name   HN )  2.15 0.35 0.55
assign (resid 12 and name   O ) (resid 16 and name    N )  2.90 0.40 0.60
assign (resid 13 and name   O ) (resid 17 and name   HN )  2.15 0.35 0.55
assign (resid 13 and name   O ) (resid 17 and name    N )  2.90 0.40 0.60
assign (resid 14 and name   O ) (resid 18 and name   HN )  2.15 0.35 0.55
assign (resid 14 and name   O ) (resid 18 and name    N )  2.90 0.40 0.60
assign (resid 15 and name   O ) (resid 19 and name   HN )  2.15 0.35 0.55
assign (resid 15 and name   O ) (resid 19 and name    N )  2.90 0.40 0.60
assign (resid 16 and name   O ) (resid 20 and name   HN )  2.15 0.35 0.55
assign (resid 16 and name   O ) (resid 20 and name    N )  2.90 0.40 0.60
assign (resid 17 and name   O ) (resid 21 and name   HN )  2.15 0.35 0.55
assign (resid 17 and name   O ) (resid 21 and name    N )  2.90 0.40 0.60
assign (resid 18 and name   O ) (resid 22 and name   HN )  2.15 0.35 0.55
assign (resid 18 and name   O ) (resid 22 and name    N )  2.90 0.40 0.60
assign (resid 19 and name   O ) (resid 23 and name   HN )  2.15 0.35 0.55
assign (resid 19 and name   O ) (resid 23 and name    N )  2.90 0.40 0.60
assign (resid 20 and name   O ) (resid 24 and name   HN )  2.15 0.35 0.55
assign (resid 20 and name   O ) (resid 24 and name    N )  2.90 0.40 0.60


! helix 2
assign (resid 26 and name   O ) (resid 30 and name   HN )  2.15 0.35 0.55
assign (resid 26 and name   O ) (resid 30 and name    N )  2.90 0.40 0.60
assign (resid 27 and name   O ) (resid 31 and name   HN )  2.15 0.35 0.55
assign (resid 27 and name   O ) (resid 31 and name    N )  2.90 0.40 0.60
assign (resid 28 and name   O ) (resid 32 and name   HN )  2.15 0.35 0.55
assign (resid 28 and name   O ) (resid 32 and name    N )  2.90 0.40 0.60
assign (resid 29 and name   O ) (resid 33 and name   HN )  2.15 0.35 0.55
assign (resid 29 and name   O ) (resid 33 and name    N )  2.90 0.40 0.60
assign (resid 30 and name   O ) (resid 34 and name   HN )  2.15 0.35 0.55
assign (resid 30 and name   O ) (resid 34 and name    N )  2.90 0.40 0.60
assign (resid 31 and name   O ) (resid 35 and name   HN )  2.15 0.35 0.55
assign (resid 31 and name   O ) (resid 35 and name    N )  2.90 0.40 0.60

! helix 3
assign (resid 37 and name   O ) (resid 41 and name   HN )  2.15 0.35 0.55
assign (resid 37 and name   O ) (resid 41 and name    N )  2.90 0.40 0.60
assign (resid 38 and name   O ) (resid 42 and name   HN )  2.15 0.35 0.55
assign (resid 38 and name   O ) (resid 42 and name    N )  2.90 0.40 0.60
assign (resid 39 and name   O ) (resid 43 and name   HN )  2.15 0.35 0.55
assign (resid 39 and name   O ) (resid 43 and name    N )  2.90 0.40 0.60
assign (resid 40 and name   O ) (resid 44 and name   HN )  2.15 0.35 0.55
assign (resid 40 and name   O ) (resid 44 and name    N )  2.90 0.40 0.60
assign (resid 41 and name   O ) (resid 45 and name   HN )  2.15 0.35 0.55
assign (resid 41 and name   O ) (resid 45 and name    N )  2.90 0.40 0.60
assign (resid 42 and name   O ) (resid 46 and name   HN )  2.15 0.35 0.55
assign (resid 42 and name   O ) (resid 46 and name    N )  2.90 0.40 0.60
assign (resid 43 and name   O ) (resid 47 and name   HN )  2.15 0.35 0.55
assign (resid 43 and name   O ) (resid 47 and name    N )  2.90 0.40 0.60
assign (resid 44 and name   O ) (resid 48 and name   HN )  2.15 0.35 0.55
assign (resid 44 and name   O ) (resid 48 and name    N )  2.90 0.40 0.60
assign (resid 45 and name   O ) (resid 49 and name   HN )  2.15 0.35 0.55
assign (resid 45 and name   O ) (resid 49 and name    N )  2.90 0.40 0.60
assign (resid 46 and name   O ) (resid 50 and name   HN )  2.15 0.35 0.55
assign (resid 46 and name   O ) (resid 50 and name    N )  2.90 0.40 0.60
assign (resid 47 and name   O ) (resid 51 and name   HN )  2.15 0.35 0.55
assign (resid 47 and name   O ) (resid 51 and name    N )  2.90 0.40 0.60
assign (resid 48 and name   O ) (resid 52 and name   HN )  2.15 0.35 0.55
assign (resid 48 and name   O ) (resid 52 and name    N )  2.90 0.40 0.60


!resid 3 MET

!assign (resid 3  and name HA)   (resid 3  and name HN)   3.6 2.2 1.0
!assign (resid 3  and name HB#)  (resid 3  and name HN)   3.6 2.2 1.0
!assign (resid 3  and name HG#)  (resid 3  and name HN)   3.6 2.2 1.0
!assign (resid 4  and name HA)   (resid 3  and name HN)   3.6 2.2 1.0

!resid 4 GLY

assign (resid 4  and name HA1#)  (resid 4  and name HN)   3.6 2.2 1.0
assign (resid 4  and name HA2#)  (resid 4  and name HN)   3.6 2.2 1.0
assign (resid 3  and name HA)   (resid 4  and name HN)   3.6 2.2 1.0

!resid 5

assign (resid 5  and name HA)   (resid 5  and name HN)   3.6 2.2 1.0
assign (resid 5  and name HB#)  (resid 5  and name HN)   3.6 2.2 2.0
assign (resid 5  and name HG#)  (resid 5  and name HN)   3.6 2.2 2.0
assign (resid 4  and name HA#)  (resid 5  and name HN)   3.6 2.2 1.0

!resid 6 SER

assign (resid 6  and name HA)    (resid 6  and name HN)   3.6 2.2 1.0
assign (resid 6  and name HB#)   (resid 6  and name HN)   3.6 2.2 1.0
assign (resid 6  and name HB2)   (resid 6  and name HN)   3.6 2.2 2.0
assign (resid 5  and name HB#)  (resid 6  and name HA)   3.6 2.2 2.0

!resid 7 

assign (resid 7  and name HA)   (resid 7  and name HN)   3.6 2.2 1.0
assign (resid 6  and name HN)   (resid 7  and name HN)   3.6 2.2 1.0
assign (resid 6  and name HA)   (resid 7  and name HN)   3.6 2.2 1.0
assign (resid 6  and name HB#)  (resid 7  and name HN)   3.6 2.2 2.0
assign (resid 7  and name HB#)  (resid 7  and name HN)   3.6 2.2 2.0
assign (resid 7  and name HG#)  (resid 7  and name HN)   3.6 2.2 2.0

!resid 8 GLU

assign (resid 8  and name HA)   (resid 8  and name HN)   3.6 2.2 1.0
assign (resid 8  and name HB#)  (resid 8  and name HN)   3.6 2.2 2.0
assign (resid 8  and name HG#)  (resid 8  and name HN)   3.6 2.2 2.0

!resid 9 ILE

assign (resid 9  and name HA)    (resid 9  and name HN)   3.6 2.2 1.0
assign (resid 9  and name HB)    (resid 9  and name HN)   3.6 2.2 2.0
assign (resid 9  and name HD#)   (resid 9  and name HN)   3.6 2.2 2.0
assign (resid 8  and name HN)    (resid 9  and name HN)   3.6 2.2 1.0
assign (resid 8  and name HA)    (resid 9  and name HN)   3.6 2.2 1.0

!resid 10 SER

assign (resid 10 and name HA)   (resid 10 and name HN)   3.6 2.2 1.0
assign (resid 10 and name HB#)  (resid 10 and name HN)   3.6 2.2 2.0
assign (resid 9  and name HN)   (resid 10 and name HN)   3.6 2.2 1.0
assign (resid 9  and name HA)   (resid 10 and name HN)   3.6 2.2 1.0

!resid 11 GLN

assign (resid 11 and name HA)   (resid 11 and name HN)   3.6 2.2 1.0
assign (resid 11 and name HB#)  (resid 11 and name HN)   3.6 2.2 2.0
assign (resid 11 and name HG#)  (resid 11 and name HN)   3.6 2.2 2.0
assign (resid 12 and name HN)   (resid 11 and name HN)   3.6 2.2 1.0
assign (resid 10 and name HA)   (resid 11 and name HN)   3.6 2.2 1.0
assign (resid 10 and name HB#)  (resid 11 and name HN)   3.6 2.2 2.0
assign (resid 9  and name HN)   (resid 11 and name HN)   3.6 2.2 2.0
assign (resid 8  and name HA)   (resid 11 and name HB#)  3.6 2.2 2.0
assign (resid 8  and name HA)   (resid 11 and name HN)   3.6 2.2 2.0

!resid 12
assign (resid 12 and name HA)   (resid 12 and name HN)   3.6 2.2 1.0
assign (resid 12 and name HB#)  (resid 12 and name HN)   3.6 2.2 2.0
assign (resid 11 and name HN)   (resid 12 and name HN)   3.6 2.2 1.0
assign (resid 11 and name HA)   (resid 12 and name HN)   3.6 2.2 1.0
assign (resid 11 and name HB#)  (resid 12 and name HN)   3.6 2.2 2.0
assign (resid 13 and name HN)   (resid 12 and name HN)   3.6 2.2 1.0
assign (resid 9  and name HA)   (resid 12 and name HN)   3.6 2.2 2.0
assign (resid 9  and name HN)   (resid 12 and name HN)   3.6 2.2 2.0
assign (resid 10 and name HN)   (resid 12 and name HN)   3.6 2.2 2.0

!resid 13 LEU 

assign (resid 13 and name HA)   (resid 13 and name HN)   3.6 2.2 1.0
assign (resid 13 and name HB#)  (resid 13 and name HN)   3.6 2.2 2.0
assign (resid 13 and name HB#)  (resid 13 and name HA)   3.6 2.2 2.0
assign (resid 13 and name HG)   (resid 13 and name HA)   3.6 2.2 2.0
assign (resid 13 and name HD#)  (resid 13 and name HA)   3.6 2.2 2.0
assign (resid 12 and name HN)   (resid 13 and name HN)   3.6 2.2 1.0
assign (resid 12 and name HA)   (resid 13 and name HN)   3.6 2.2 1.0
assign (resid 12 and name HB#)  (resid 13 and name HN)   3.6 2.2 2.0
assign (resid 11 and name HN)   (resid 13 and name HN)   3.6 2.2 2.0

!resid 14 ARG stopped 4/26/17

assign (resid 14 and name HA)   (resid 14 and name HN)   3.6 2.2 1.0
assign (resid 14 and name HB#)  (resid 14 and name HA)   3.6 2.2 2.0 
assign (resid 14 and name HG#)  (resid 14 and name HA)   3.6 2.2 2.0
assign (resid 14 and name HD#)  (resid 14 and name HA)   3.6 2.2 2.0
assign (resid 13 and name HN)   (resid 14 and name HN)   3.6 2.2 1.0
assign (resid 13 and name HA)   (resid 14 and name HN)   3.6 2.2 1.0
assign (resid 11 and name HA)   (resid 14 and name HB#)  3.6 2.2 1.0
assign (resid 15 and name HN)   (resid 14 and name HN)   3.6 2.2 1.0
assign (resid 17 and name HG2#) (resid 14 and name HB#)  3.6 2.2 2.0

!resid 15 LYS

assign (resid 15 and name HA)   (resid 15 and name HN)   3.6 2.2 1.0
assign (resid 15 and name HB#)  (resid 15 and name HN)   3.6 2.2 2.0
assign (resid 15 and name HB#)  (resid 15 and name HA)   3.6 2.2 2.0
assign (resid 15 and name HD#)  (resid 15 and name HA)   3.6 2.2 2.0
assign (resid 14 and name HN)   (resid 15 and name HN)   3.6 2.2 1.0
assign (resid 14 and name HA)   (resid 15 and name HN)   3.6 2.2 1.0
assign (resid 16 and name HN)   (resid 15 and name HN)   3.6 2.2 1.0

!resid 16 LYS

assign (resid 16 and name HA)   (resid 16 and name HN)   3.6 2.2 1.0
assign (resid 16 and name HB#)  (resid 16 and name HN)   3.6 2.2 2.0
assign (resid 16 and name HG#)  (resid 16 and name HA)   3.6 2.2 2.0
assign (resid 16 and name HB#)  (resid 16 and name HA)   3.6 2.2 2.0
assign (resid 15 and name HN)   (resid 16 and name HN)   3.6 2.2 1.0
assign (resid 15 and name HA)   (resid 16 and name HN)   3.6 2.2 1.0
assign (resid 13 and name HA)   (resid 16 and name HB#)  3.6 2.2 1.5 

!resid 17

assign (resid 17 and name HA)   (resid 17 and name HN)   3.6 2.2 1.0
assign (resid 17 and name HB)  (resid 17 and name HN)    3.6 2.2 1.0 
assign (resid 17 and name HG1#) (resid 17 and name HN)   3.6 2.2 2.0
assign (resid 17 and name HG2#) (resid 17 and name HN)   3.6 2.2 2.0
assign (resid 17 and name HD1#) (resid 17 and name HN)   3.6 2.2 2.0
assign (resid 16 and name HN)   (resid 17 and name HN)   3.6 2.2 1.0
assign (resid 16 and name HA)   (resid 17 and name HN)   3.6 2.2 1.0
assign (resid 16 and name HB#)   (resid 17 and name HN)  3.6 2.2 1.0
assign (resid 18 and name HN)   (resid 17 and name HN)   3.6 2.2 1.0
assign (resid 14 and name HA)   (resid 17 and name HB)   3.6 2.2 2.0
assign (resid 17 and name HG1#) (resid 17 and name HA)   3.6 2.2 2.0
assign (resid 17 and name HG2#) (resid 17 and name HA)   3.6 2.2 2.0
assign (resid 17 and name HD1#) (resid 17 and name HA)   3.6 2.2 2.0
assign (resid 13 and name HG)   (resid 17 and name HD1#) 3.6 2.2 2.0
assign (resid 13 and name HA)   (resid 17 and name HD1#) 3.6 2.2 2.0
assign (resid 14 and name HA)   (resid 17 and name HD1#) 3.6 2.2 2.0
assign (resid 13 and name HD#)  (resid 17 and name HD#)  3.6 2.2 2.0

!resid 18 

assign (resid 18 and name HA)  (resid 18 and name HN)   3.6 2.2 1.0
assign (resid 18 and name HB)  (resid 18 and name HN)   3.6 2.2 2.0
assign (resid 18 and name HG#)(resid 18 and name HN)   3.6 2.2 2.0
assign (resid 18 and name HB)  (resid 18 and name HA)   3.6 2.2 2.0
assign (resid 18 and name HG#)(resid 18 and name HA)   3.6 2.2 2.0
assign (resid 17 and name HN)  (resid 18 and name HN)   3.6 2.2 1.0
assign (resid 17 and name HA)  (resid 18 and name HN)   3.6 2.2 1.0
assign (resid 15 and name HA)  (resid 18 and name HN)   3.6 2.2 2.0
assign (resid 19 and name HN)  (resid 18 and name HN)   3.6 2.2 2.0
assign (resid 14 and name HA)  (resid 18 and name HN)   3.6 2.2 2.0
assign (resid 16 and name HA)  (resid 18 and name HN)   3.6 2.2 2.0
assign (resid 15 and name HA)  (resid 18 and name HB)   3.6 2.2 2.0
assign (resid 45 and name HG#) (resid 18 and name HG#) 3.6 2.2 2.0
assign (resid 44 and name HD1#)(resid 18 and name HG#) 3.6 2.2 2.5
assign (resid 21 and name HB2) (resid 18 and name HG#) 3.6 2.2 2.0
assign (resid 48 and name HE#) (resid 18 and name HG#) 3.6 2.2 2.0
assign (resid 48 and name HD#) (resid 18 and name HG#) 3.6 2.2 2.0

!resid 19  

assign (resid 19 and name HA)  (resid 19 and name HN)   3.6 2.2 1.0
assign (resid 19 and name HB#) (resid 19 and name HN)   3.6 2.2 2.0
assign (resid 18 and name HN)  (resid 19 and name HN)   3.6 2.2 1.0
assign (resid 48 and name HD#) (resid 19 and name HA)   3.6 2.2 2.0
assign (resid 21 and name HB2) (resid 19 and name HA)   3.6 2.2 2.0
assign (resid 16 and name HA)  (resid 19 and name HB#)  3.6 2.2 1.0

!resid 20

assign (resid 20 and name HA)  (resid 20 and name HN)   3.6 2.2 1.0
assign (resid 20 and name HB#) (resid 20 and name HN)   3.6 2.2 2.0
assign (resid 20 and name HG)  (resid 20 and name HA)   3.6 2.2 2.0
assign (resid 20 and name HD#) (resid 20 and name HA)   3.6 2.2 2.0
assign (resid 20 and name HB#) (resid 20 and name HA)   3.6 2.2 2.0
assign (resid 19 and name HN)  (resid 20 and name HN)   3.6 2.2 1.0
assign (resid 19 and name HA)  (resid 20 and name HN)   3.6 2.2 1.0
assign (resid 17 and name HA)  (resid 20 and name HN)   3.6 2.2 1.0
assign (resid 17 and name HA)  (resid 20 and name HB#)  3.6 2.2 1.0
assign (resid 22 and name HN)  (resid 20 and name HN)   3.6 2.2 1.0

!resid 21 TYR 

assign (resid 21 and name HA)  (resid 21 and name HN)   3.6 2.2 1.0
assign (resid 21 and name HB1) (resid 21 and name HN)   3.6 2.2 2.0 !!
assign (resid 21 and name HB2) (resid 21 and name HN)   3.6 2.2 2.0 !!
assign (resid 21 and name HD#) (resid 21 and name HN)   3.6 2.2 2.0 !!
assign (resid 21 and name HB1) (resid 21 and name HD#)  3.6 2.2 2.0 !!
assign (resid 21 and name HB2) (resid 21 and name HE#)  3.6 2.2 2.0 !!
assign (resid 21 and name HD#) (resid 21 and name HA)   3.6 2.2 2.0 !!
assign (resid 21 and name HE#) (resid 21 and name HA)   3.6 2.2 2.0 !!
assign (resid 20 and name HN)  (resid 21 and name HN)   3.6 2.2 2.0 !!
assign (resid 20 and name HA)  (resid 21 and name HN)   3.6 2.2 2.0 !!
assign (resid 22 and name HN)  (resid 21 and name HN)   3.6 2.2 2.0 !!
assign (resid 18 and name HA)  (resid 21 and name HB#)  3.6 2.2 2.0
assign (resid 17 and name HG2#)(resid 21 and name HB#)  3.6 2.2 2.0
assign (resid 45 and name HG1#) (resid 21 and name HE#)  3.6 2.2 2.0
assign (resid 45 and name HG2#)(resid 21 and name HE#)  3.6 2.2 2.0 !!
assign (resid 45 and name HG1#) (resid 21 and name HD#)  3.6 2.2 2.0
assign (resid 45 and name HG2#)(resid 21 and name HD#)  3.6 2.2 2.0 !!
assign (resid 18 and name HN)  (resid 21 and name HN)   3.6 2.2 1.0 !!
assign (resid 30 and name HD#)  (resid 21 and name HB#)  3.6 2.2 2.0 

!resid 22

assign (resid 22 and name HA)  (resid 22 and name HN)   3.6 2.2 1.0
assign (resid 22 and name HB#) (resid 22 and name HA)   3.6 2.2 2.0
assign (resid 22 and name HG#) (resid 22 and name HA)   3.6 2.2 2.0
assign (resid 22 and name HD#) (resid 22 and name HA)   3.6 2.2 2.0
assign (resid 21 and name HN)  (resid 22 and name HN)   3.6 2.2 2.0
assign (resid 21 and name HA)  (resid 22 and name HN)   3.6 2.2 2.0
assign (resid 21 and name HB1) (resid 22 and name HN)   3.6 2.2 2.0
assign (resid 21 and name HB2) (resid 22 and name HN)   3.6 2.2 2.0
assign (resid 20 and name HN)  (resid 22 and name HN)   3.6 2.2 2.0
assign (resid 23 and name HN)  (resid 22 and name HN)   3.6 2.2 2.0

!resid 23

assign (resid 23 and name HA)  (resid 23 and name HN)   3.6 2.2 1.0
assign (resid 23 and name HB1) (resid 23 and name HN)   3.6 2.2 2.0
assign (resid 23 and name HB2) (resid 23 and name HN)   3.6 2.2 2.0
assign (resid 22 and name HN)  (resid 23 and name HN)   3.6 2.2 2.0
assign (resid 23 and name HB1) (resid 23 and name HA)   3.6 2.2 2.0
assign (resid 23 and name HB2) (resid 23 and name HA)   3.6 2.2 2.0

!resid 24 GLY

assign (resid 24 and name HA1) (resid 24 and name HN)   3.6 2.2 1.0
assign (resid 24 and name HA2) (resid 24 and name HN)   3.6 2.2 1.0
!assign (resid 23 and name HA)  (resid 24 and name HN)   3.6 2.2 1.0
!assign (resid 22 and name HA)  (resid 24 and name HN)   3.6 2.2 1.0

!resid 25

assign (resid 25 and name HA)  (resid 25 and name HN)   3.6 2.2 1.0
assign (resid 25 and name HB#) (resid 25 and name HN)   3.6 2.2 2.0
assign (resid 24 and name HN)  (resid 25 and name HN)   3.6 2.2 1.0
assign (resid 20 and name HG)  (resid 25 and name HB#)  3.6 2.2 2.0
assign (resid 20 and name HD2#)(resid 25 and name HB#)  3.6 2.2 2.0
assign (resid 20 and name HB2) (resid 25 and name HB#)  3.6 2.2 2.0

!resid 26

assign (resid 26 and name HA)  (resid 26 and name HN)   3.6 2.2 1.0
assign (resid 26 and name HB1) (resid 26 and name HA)   3.6 2.2 2.0
assign (resid 26 and name HB2) (resid 26 and name HA)   3.6 2.2 2.0
assign (resid 25 and name HN)  (resid 26 and name HN)   3.6 2.2 1.0
assign (resid 25 and name HA)  (resid 26 and name HN)   3.6 2.2 1.0

!resid 27

assign (resid 27 and name HA)  (resid 27 and name HN)   3.6 2.2 1.0
assign (resid 27 and name HB#) (resid 27 and name HA)   3.6 2.2 2.0
assign (resid 27 and name HG)  (resid 27 and name HA)   3.6 2.2 2.0
assign (resid 27 and name HD#) (resid 27 and name HA)   3.6 2.2 2.0
!assign (resid 30 and name HD1#)(resid 27 and name HD#)  3.6 2.2 2.0

!resid 28 GLY 

assign (resid 28 and name HA1) (resid 28 and name HN)   3.6 2.2 1.0
assign (resid 28 and name HA2) (resid 28 and name HN)   3.6 2.2 1.0
assign (resid 25 and name HA)  (resid 28 and name HN)   3.6 2.2 2.0
assign (resid 26 and name HA)  (resid 28 and name HN)   3.6 2.2 2.0

!resid 29 

assign (resid 29 and name HA)  (resid 29 and name HN)   3.6 2.2 1.0
assign (resid 29 and name HB#) (resid 29 and name HN)   3.6 2.2 2.0
assign (resid 28 and name HN)  (resid 29 and name HN)   3.6 2.2 1.0
assign (resid 28 and name HA1) (resid 29 and name HN)   3.6 2.2 1.0
assign (resid 28 and name HA2) (resid 29 and name HN)   3.6 2.2 1.0
assign (resid 26 and name HA)  (resid 29 and name HN)   3.6 2.2 2.0
assign (resid 28 and name HN)  (resid 29 and name HN)   3.6 2.2 1.0
assign (resid 25 and name HA)  (resid 29 and name HB#)  3.6 2.2 2.0 
assign (resid 25 and name HB2) (resid 29 and name HB#)  3.6 2.2 2.0 

!resid 30 IN 4/26/17

assign (resid 30 and name HA)  (resid 30 and name HN)   3.6 2.2 1.0
assign (resid 30 and name HB)  (resid 30 and name HN)   3.6 2.2 2.0 
assign (resid 30 and name HD1#)(resid 30 and name HA)   3.6 2.2 2.0
assign (resid 30 and name HD1#)(resid 30 and name HB)   3.6 2.2 2.0
assign (resid 30 and name HG2#)(resid 30 and name HD1#) 3.6 2.2 2.0
assign (resid 30 and name HG2#)(resid 30 and name HN)   3.6 2.2 2.0
assign (resid 30 and name HD1#)(resid 30 and name HN)   3.6 2.2 2.0
assign (resid 29 and name HN)  (resid 30 and name HN)   3.6 2.2 1.0
assign (resid 29 and name HA)  (resid 30 and name HN)   3.6 2.2 1.0
assign (resid 28 and name HN)  (resid 30 and name HN)   3.6 2.2 2.0
assign (resid 27 and name HA)  (resid 30 and name HB)   3.6 2.2 2.0
assign (resid 27 and name HA)  (resid 30 and name HN)   3.6 2.2 2.0
assign (resid 28 and name HA#) (resid 30 and name HN)   3.6 2.2 2.0
assign (resid 20 and name HG)  (resid 30 and name HD1#) 3.6 2.2 2.0 
assign (resid 27 and name HA)  (resid 30 and name HB)   3.6 2.2 2.0

!resid 31 SER 

assign (resid 31 and name HA)  (resid 31 and name HN)   3.6 2.2 1.0
assign (resid 31 and name HB#) (resid 31 and name HN)   3.6 2.2 2.0
assign (resid 30 and name HN)  (resid 31 and name HN)   3.6 2.2 1.0
assign (resid 30 and name HA)  (resid 31 and name HN)   3.6 2.2 1.0
assign (resid 30 and name HD1#)(resid 31 and name HN)   3.6 2.2 2.0
assign (resid 28 and name HA#) (resid 31 and name HN)   3.6 2.2 2.0 
assign (resid 27 and name HD#) (resid 31 and name HB#)  3.6 2.2 2.0 

!resid 32 LYS 

assign (resid 32 and name HA)  (resid 32 and name HN)   3.6 2.2 1.0
assign (resid 32 and name HB#) (resid 32 and name HN)   3.6 2.2 2.0
assign (resid 32 and name HG#) (resid 32 and name HN)   3.6 2.2 2.0
assign (resid 31 and name HN)  (resid 32 and name HN)   3.6 2.2 1.0
assign (resid 31 and name HA)  (resid 32 and name HN)   3.6 2.2 1.0
assign (resid 31 and name HB#) (resid 32 and name HN)   3.6 2.2 2.0
assign (resid 29 and name HA)  (resid 32 and name HN)   3.6 2.2 1.0
assign (resid 29 and name HA)  (resid 32 and name HB#)  3.6 2.2 1.0

!resid 33 ARG 

assign (resid 33 and name HA)  (resid 33 and name HN)   3.6 2.2 1.0
assign (resid 33 and name HB#) (resid 33 and name HN)   3.6 2.2 2.0
assign (resid 33 and name HD#) (resid 33 and name HN)   3.6 2.2 2.0
assign (resid 32 and name HN)  (resid 33 and name HN)   3.6 2.2 1.0
assign (resid 32 and name HA)  (resid 33 and name HN)   3.6 2.2 1.0
assign (resid 30 and name HA)  (resid 33 and name HN)   3.6 2.2 2.0
assign (resid 30 and name HA)  (resid 33 and name HB#)  3.6 2.2 2.0
assign (resid 33 and name HB#) (resid 33 and name HA)   3.6 2.2 2.0
assign (resid 33 and name HD#) (resid 33 and name HA)   3.6 2.2 2.0
assign (resid 33 and name HG#) (resid 33 and name HA)   3.6 2.2 2.0
assign (resid 20 and name HD2#)(resid 33 and name HD#)  3.6 2.2 2.0 

!resid 34 LEU 

assign (resid 34 and name HA)  (resid 34 and name HN)   3.6 2.2 1.0
assign (resid 34 and name HB#) (resid 34 and name HN)   3.6 2.2 2.0
assign (resid 34 and name HD#) (resid 34 and name HN)   3.6 2.2 2.0
assign (resid 33 and name HA)  (resid 34 and name HN)   3.6 2.2 1.0
assign (resid 32 and name HA)  (resid 34 and name HN)   3.6 2.2 2.0
assign (resid 31 and name HA)  (resid 34 and name HB#)  3.6 2.2 2.0
assign (resid 33 and name HN)  (resid 34 and name HN)   3.6 2.2 2.0
assign (resid 33 and name HD#) (resid 34 and name HD2#) 3.6 2.2 2.0 
assign (resid 37 and name HD1) (resid 34 and name HD2#) 3.6 2.2 2.0 
assign (resid 37 and name HB2) (resid 34 and name HD2#) 3.6 2.2 2.0 

!resid 35 ALA

assign (resid 35 and name HA)  (resid 35 and name HN)   3.6 2.2 1.0
assign (resid 35 and name HB#) (resid 35 and name HN)   3.6 2.2 2.0
assign (resid 35 and name HB#) (resid 35 and name HA)   3.6 2.2 2.0
assign (resid 34 and name HN)  (resid 35 and name HN)   3.6 2.2 1.0
assign (resid 34 and name HA)  (resid 35 and name HN)   3.6 2.2 1.0
assign (resid 33 and name HN)  (resid 35 and name HN)   3.6 2.2 1.0

!resid 36 VAL 

assign (resid 36 and name HA)  (resid 36 and name HN)   3.6 2.2 1.0
assign (resid 36 and name HB)  (resid 36 and name HN)   3.6 2.2 2.0
assign (resid 36 and name HG1#) (resid 36 and name HN)  3.6 2.2 2.0
assign (resid 36 and name HG2#) (resid 36 and name HN)  3.6 2.2 2.0
assign (resid 36 and name HB)  (resid 36 and name HA)   3.6 2.2 1.0
assign (resid 35 and name HN)  (resid 36 and name HN)   3.6 2.2 2.0
assign (resid 35 and name HA)  (resid 36 and name HN)   3.6 2.2 2.0
assign (resid 34 and name HB#) (resid 36 and name HN)   3.6 2.2 2.0
assign (resid 34 and name HA)   (resid 36 and name HN)  3.6 2.2 1.0
assign (resid 35 and name HB#) (resid 36 and name HN)   3.6 2.2 2.0
assign (resid 37 and name HD2) (resid 36 and name HG1#) 3.6 2.2 2.0 

!resid 37 PRO 

assign (resid 37 and name HA) (resid 37 and name HD#)  3.6 2.2 2.0
assign (resid 37 and name HA) (resid 37 and name HB#)  3.6 2.2 2.0

!resid 38 ARG 

assign (resid 38 and name HA)  (resid 38 and name HN)   3.6 2.2 1.0
assign (resid 38 and name HB#) (resid 38 and name HN)   3.6 2.2 2.0
assign (resid 38 and name HG#) (resid 38 and name HN)   3.6 2.2 2.0
assign (resid 38 and name HE#) (resid 38 and name HN)   3.6 2.2 2.0
assign (resid 39 and name HN)  (resid 38 and name HN)   3.6 2.2 1.0
assign (resid 37 and name HA)  (resid 38 and name HN)   3.6 2.2 1.0
assign (resid 37 and name HD#) (resid 38 and name HN)   3.6 2.2 2.0
assign (resid 38 and name HB#) (resid 38 and name HA)   3.6 2.2 2.0
assign (resid 38 and name HG#) (resid 38 and name HA)   3.6 2.2 2.0

!resid 39

assign (resid 39 and name HA)  (resid 39 and name HN)   3.6 2.2 1.0
assign (resid 39 and name HB#) (resid 39 and name HA)   3.6 2.2 2.0
assign (resid 38 and name HN)  (resid 39 and name HN)   3.6 2.2 1.0
assign (resid 38 and name HA) (resid 39 and name HN)   3.6 2.2 2.0
assign (resid 38 and name HE#)  (resid 39 and name HN)   3.6 2.2 1.0
assign (resid 40 and name HN)  (resid 39 and name HN)   3.6 2.2 1.0
assign (resid 41 and name HN)  (resid 39 and name HN)   3.6 2.2 1.0

!resid 40 SER 

assign (resid 40 and name HA)  (resid 40 and name HN)   3.6 2.2 1.0
assign (resid 40 and name HB1) (resid 40 and name HN)   3.6 2.2 2.0
assign (resid 40 and name HB2) (resid 40 and name HN)   3.6 2.2 2.0
assign (resid 39 and name HN)  (resid 40 and name HN)   3.6 2.2 1.0
assign (resid 39 and name HA)  (resid 40 and name HN)   3.6 2.2 1.0
assign (resid 41 and name HN)  (resid 40 and name HN)   3.6 2.2 1.0
assign (resid 42 and name HN)  (resid 40 and name HN)   3.6 2.2 1.0
assign (resid 40 and name HB1) (resid 40 and name HA)   3.6 2.2 2.0
assign (resid 40 and name HB2) (resid 40 and name HA)   3.6 2.2 2.0

!resid 41 VAL 

assign (resid 41 and name HA)  (resid 41 and name HN)   3.6 2.2 1.0
assign (resid 41 and name HB)  (resid 41 and name HN)   3.6 2.2 2.0
assign (resid 41 and name HG1#)(resid 41 and name HN)   3.6 2.2 2.0
assign (resid 41 and name HG2#)(resid 41 and name HN)   3.6 2.2 2.0
assign (resid 40 and name HN)  (resid 41 and name HN)   3.6 2.2 1.0
assign (resid 40 and name HA)  (resid 41 and name HN)   3.6 2.2 1.0
assign (resid 40 and name HB1) (resid 41 and name HN)   3.6 2.2 2.0
assign (resid 40 and name HB2) (resid 41 and name HN)   3.6 2.2 2.0
assign (resid 42 and name HN)  (resid 41 and name HN)   3.6 2.2 1.0
assign (resid 37 and name HB2) (resid 41 and name HG2#) 3.6 2.2 2.0
assign (resid 45 and name HG1#)(resid 41 and name HB)   3.6 2.2 2.0
assign (resid 45 and name HG2#)(resid 41 and name HG2#) 3.6 2.2 2.0
assign (resid 41 and name HG1#)(resid 41 and name HA)   3.6 2.2 2.0
assign (resid 41 and name HG2#)(resid 41 and name HA)   3.6 2.2 2.0
assign (resid 38 and name HB#) (resid 41 and name HB)   3.6 2.2 1.0

!resid 42 GLN 

assign (resid 42 and name HA)  (resid 42 and name HN)   3.6 2.2 1.0
assign (resid 42 and name HB#) (resid 42 and name HN)   3.6 2.2 2.0
assign (resid 42 and name HG#) (resid 42 and name HN)   3.6 2.2 2.0
assign (resid 41 and name HN)  (resid 42 and name HN)   3.6 2.2 1.0
assign (resid 41 and name HA)  (resid 42 and name HN)   3.6 2.2 1.0
assign (resid 41 and name HB)  (resid 42 and name HN)   3.6 2.2 2.0
assign (resid 41 and name HG#) (resid 42 and name HN)   3.6 2.2 2.0
assign (resid 41 and name HG#) (resid 42 and name HA)   3.6 2.2 2.0
assign (resid 43 and name HN)  (resid 42 and name HN)   3.6 2.2 1.0
assign (resid 43 and name HB)  (resid 42 and name HN)   3.6 2.2 2.0
assign (resid 40 and name HA)  (resid 42 and name HN)   3.6 2.2 2.0
assign (resid 39 and name HA)  (resid 42 and name HN)   3.6 2.2 1.0
assign (resid 39 and name HA)  (resid 42 and name HB#)  3.6 2.2 1.0
assign (resid 42 and name HB#) (resid 42 and name HA)   3.6 2.2 2.0
assign (resid 42 and name HG#) (resid 42 and name HA)   3.6 2.2 2.0

!resid 43 THR 

assign (resid 43 and name HA)  (resid 43 and name HN)   3.6 2.2 1.0
assign (resid 43 and name HB)  (resid 43 and name HN)   3.6 2.2 2.0
assign (resid 43 and name HG1#)(resid 43 and name HN)   3.6 2.2 2.0
assign (resid 43 and name HB)  (resid 43 and name HA)   3.6 2.2 2.0
assign (resid 43 and name HG1#)(resid 43 and name HA)   3.6 2.2 2.0
assign (resid 42 and name HN)  (resid 43 and name HN)   3.6 2.2 1.0
assign (resid 42 and name HA)  (resid 43 and name HN)   3.6 2.2 1.0
assign (resid 42 and name HB#) (resid 43 and name HN)   3.6 2.2 2.0
assign (resid 40 and name HN)  (resid 43 and name HN)   3.6 2.2 2.0
assign (resid 40 and name HA)  (resid 43 and name HB)   3.6 2.2 2.0
assign (resid 39 and name HA)  (resid 43 and name HB)   3.6 2.2 2.0 

!resid 44 ILE 

assign (resid 44 and name HA)  (resid 44 and name HN)   3.6 2.2 1.0
assign (resid 44 and name HB)  (resid 44 and name HN)   3.6 2.2 2.0
assign (resid 44 and name HD1#)(resid 44 and name HN)   3.6 2.2 2.0
assign (resid 45 and name HN)  (resid 44 and name HN)   3.6 2.2 1.0
assign (resid 43 and name HA)  (resid 44 and name HN)   3.6 2.2 1.0
assign (resid 43 and name HB)  (resid 44 and name HN)   3.6 2.2 2.0
assign (resid 43 and name HG1#)(resid 44 and name HN)   3.6 2.2 2.0
assign (resid 41 and name HA)  (resid 44 and name HB)   3.6 2.2 1.0
assign (resid 41 and name HA)  (resid 44 and name HN)   3.6 2.2 2.0
assign (resid 45 and name HG2#)(resid 44 and name HB)   3.6 2.2 2.0
assign (resid 44 and name HG1#)(resid 44 and name HB)   3.6 2.2 2.0
assign (resid 44 and name HG2#)(resid 44 and name HB)   3.6 2.2 2.0
assign (resid 44 and name HD1#)(resid 44 and name HB)   3.6 2.2 2.0

!resid 45 

assign (resid 45 and name HA)  (resid 45 and name HN)   3.6 2.2 1.0
assign (resid 45 and name HB)  (resid 45 and name HN)   3.6 2.2 2.0
assign (resid 45 and name HG1#) (resid 45 and name HN)   3.6 2.2 2.0
assign (resid 45 and name HG2#) (resid 45 and name HN)   3.6 2.2 2.0
assign (resid 44 and name HN)  (resid 45 and name HN)   3.6 2.2 1.0
assign (resid 44 and name HA)  (resid 45 and name HN)   3.6 2.2 1.0
assign (resid 44 and name HB)  (resid 45 and name HN)   3.6 2.2 2.0
assign (resid 44 and name HD1#)(resid 45 and name HN)   3.6 2.2 2.0
assign (resid 42 and name HA)  (resid 45 and name HN)   3.6 2.2 2.0
assign (resid 18 and name HB) (resid 45 and name HG#)  3.6 2.2 2.5
assign (resid 42 and name HA)  (resid 45 and name HB)   3.6 2.2 2.0
assign (resid 42 and name HA)  (resid 45 and name HG1#) 3.6 2.2 2.0
assign (resid 44 and name HB)  (resid 45 and name HG1#) 3.6 2.2 2.0
assign (resid 48 and name HB2) (resid 45 and name HB)   3.6 2.2 2.0 
assign (resid 44 and name HG12)(resid 45 and name HG#) 3.6 2.2 2.0 

!resid 46 ARG 

assign (resid 46 and name HA)  (resid 46 and name HN)   3.6 2.2 1.0
assign (resid 46 and name HB#) (resid 46 and name HN)   3.6 2.2 2.0
assign (resid 46 and name HG#) (resid 46 and name HN)   3.6 2.2 2.0
assign (resid 45 and name HN)  (resid 46 and name HN)   3.6 2.2 1.0
assign (resid 45 and name HA)  (resid 46 and name HN)   3.6 2.2 1.0
assign (resid 45 and name HG#) (resid 46 and name HN)   3.6 2.2 2.0
assign (resid 43 and name HA)  (resid 46 and name HB#)  3.6 2.2 1.0
assign (resid 46 and name HB#) (resid 46 and name HA)   3.6 2.2 2.0
assign (resid 46 and name HG#) (resid 46 and name HA)   3.6 2.2 2.0
assign (resid 46 and name HD#) (resid 46 and name HG#)  3.6 2.2 2.0


!resid 47 LYS 

assign (resid 47 and name HA)  (resid 47 and name HN)   3.6 2.2 1.0
assign (resid 47 and name HB#) (resid 47 and name HN)   3.6 2.2 2.0
assign (resid 46 and name HN)  (resid 47 and name HN)   3.6 2.2 1.0
assign (resid 46 and name HA)  (resid 47 and name HN)   3.6 2.2 1.0
assign (resid 44 and name HA)  (resid 47 and name HN)   3.6 2.2 1.0
assign (resid 44 and name HA)  (resid 47 and name HB#)  3.6 2.2 1.0
assign (resid 47 and name HB#) (resid 47 and name HA)   3.6 2.2 2.0
assign (resid 47 and name HG#) (resid 47 and name HA)   3.6 2.2 2.0

!resid 48 

assign (resid 48 and name HA)  (resid 48 and name HN)   3.6 2.2 1.0
assign (resid 48 and name HB#) (resid 48 and name HN)   3.6 2.2 2.0
assign (resid 48 and name HD#) (resid 48 and name HN)   3.6 2.2 2.0
assign (resid 48 and name HE#) (resid 48 and name HN)   3.6 2.2 2.0
assign (resid 49 and name HN)  (resid 48 and name HN)   3.6 2.2 1.0
assign (resid 48 and name HD#) (resid 48 and name HA)   3.6 2.2 2.0
assign (resid 48 and name HE#) (resid 48 and name HA)   3.6 2.2 2.0
assign (resid 48 and name HD#) (resid 48 and name HB#)  3.6 2.2 2.0
assign (resid 48 and name HE#) (resid 48 and name HB#)  3.6 2.2 2.0
assign (resid 21 and name HB1) (resid 48 and name HD#)  3.6 2.2 2.5
assign (resid 21 and name HB2) (resid 48 and name HE#)  3.6 2.2 2.5
assign (resid 21 and name HB2) (resid 48 and name HE#)  3.6 2.2 2.5
assign (resid 18 and name HG2#)(resid 48 and name HD#)  3.6 2.2 2.5
assign (resid 18 and name HG2#)(resid 48 and name HE#)  3.6 2.2 2.5
assign (resid 47 and name HN)  (resid 48 and name HN)   3.6 2.2 1.0
assign (resid 47 and name HA)  (resid 48 and name HN)   3.6 2.2 1.0
assign (resid 47 and name HB#) (resid 48 and name HN)   3.6 2.2 2.0
assign (resid 45 and name HA)  (resid 48 and name HN)   3.6 2.2 1.0
assign (resid 45 and name HA)  (resid 48 and name HB#)  3.6 2.2 1.0
assign (resid 46 and name HA)  (resid 48 and name HN)   3.6 2.2 2.0
assign (resid 18 and name HG1#)(resid 48 and name HE#)  3.6 2.2 2.5 
assign (resid 18 and name HG2#)(resid 48 and name HE#)  3.6 2.2 2.5 

!resid 49 LYS 

assign (resid 49 and name HA)  (resid 49 and name HN)   3.6 2.2 1.0
assign (resid 49 and name HB#) (resid 49 and name HN)   3.6 2.2 2.0
assign (resid 49 and name HG#) (resid 49 and name HN)   3.6 2.2 2.0
assign (resid 49 and name HD#) (resid 49 and name HN)   3.6 2.2 2.0
assign (resid 48 and name HN)  (resid 49 and name HN)   3.6 2.2 1.0
assign (resid 48 and name HA)  (resid 49 and name HN)   3.6 2.2 1.0
assign (resid 48 and name HB#) (resid 49 and name HN)   3.6 2.2 2.0
assign (resid 50 and name HN)  (resid 49 and name HN)   3.6 2.2 1.0
assign (resid 48 and name HD#) (resid 49 and name HN)   3.6 2.2 2.0
assign (resid 47 and name HA)  (resid 49 and name HN)   3.6 2.2 2.0
assign (resid 45 and name HA)  (resid 49 and name HN)   3.6 2.2 2.0
assign (resid 46 and name HA)  (resid 49 and name HB#)  3.6 2.2 1.0
assign (resid 49 and name HG#) (resid 49 and name HB#)  3.6 2.2 2.0
assign (resid 49 and name HD#) (resid 49 and name HB#)  3.6 2.2 2.0

!resid 50 HIS 

assign (resid 50 and name HA)  (resid 50 and name HN)   3.6 2.2 1.0
assign (resid 50 and name HB#) (resid 50 and name HN)   3.6 2.2 2.0
assign (resid 49 and name HN)  (resid 50 and name HN)   3.6 2.2 1.0
assign (resid 49 and name HA)  (resid 50 and name HN)   3.6 2.2 1.0
assign (resid 49 and name HB#) (resid 50 and name HN)   3.6 2.2 2.0
assign (resid 47 and name HA)  (resid 50 and name HN)   3.6 2.2 2.0
assign (resid 48 and name HA)  (resid 50 and name HN)   3.6 2.2 2.0
assign (resid 48 and name HN)  (resid 50 and name HN)   3.6 2.2 2.0
assign (resid 47 and name HA)  (resid 50 and name HB#)  3.6 2.2 1.0
assign (resid 50 and name HB#) (resid 50 and name HA)   3.6 2.2 2.0

!resid 51 HIS 

assign (resid 51 and name HA)  (resid 51 and name HN)   3.6 2.2 1.0
assign (resid 51 and name HB#) (resid 51 and name HN)   3.6 2.2 2.0
assign (resid 52 and name HN)  (resid 51 and name HN)   3.6 2.2 1.0
assign (resid 48 and name HA)  (resid 51 and name HN)   3.6 2.2 2.0
assign (resid 48 and name HN)  (resid 51 and name HN)   3.6 2.2 2.0
assign (resid 49 and name HA)  (resid 51 and name HN)   3.6 2.2 2.0
assign (resid 51 and name HB#) (resid 51 and name HA)   3.6 2.2 2.0

!resid 52 GLY 

assign (resid 52 and name HA#) (resid 52 and name HN)   3.6 2.2 1.0
assign (resid 51 and name HN)  (resid 52 and name HN)   3.6 2.2 1.0
assign (resid 51 and name HA)  (resid 52 and name HN)   3.6 2.2 1.0
assign (resid 51 and name HB#) (resid 52 and name HN)   3.6 2.2 1.0
assign (resid 53 and name HN)  (resid 52 and name HN)   3.6 2.2 1.0
assign (resid 49 and name HA)  (resid 52 and name HN)   3.6 2.2 2.0
assign (resid 48 and name HA)  (resid 52 and name HN)   3.6 2.2 2.0

!resid 53 THR 

assign (resid 53 and name HA)  (resid 53 and name HN)   3.6 2.2 1.0
assign (resid 53 and name HB)  (resid 53 and name HN)   3.6 2.2 2.0
assign (resid 53 and name HG1#)(resid 53 and name HN)   3.6 2.2 2.0
assign (resid 52 and name HN)  (resid 53 and name HN)   3.6 2.2 1.0
assign (resid 52 and name HA#) (resid 53 and name HN)   3.6 2.2 2.0
assign (resid 50 and name HA)  (resid 53 and name HN)   3.6 2.2 2.0
assign (resid 50 and name HA)  (resid 53 and name HB)   3.6 2.2 2.0
assign (resid 51 and name HA)  (resid 53 and name HN)   3.6 2.2 2.0
assign (resid 53 and name HB)  (resid 53 and name HA)   3.6 2.2 2.0
assign (resid 53 and name HG1#)(resid 53 and name HA)   3.6 2.2 2.0

!resid 54 THR 

assign (resid 54 and name HA)  (resid 54 and name HN)   3.6 2.2 1.0
assign (resid 54 and name HB)  (resid 54 and name HN)   3.6 2.2 2.0
assign (resid 54 and name HG1#)(resid 54 and name HN)   3.6 2.2 2.0
assign (resid 53 and name HN)  (resid 54 and name HN)   3.6 2.2 1.0
assign (resid 53 and name HA)  (resid 54 and name HN)   3.6 2.2 1.0
assign (resid 53 and name HB)  (resid 54 and name HN)   3.6 2.2 2.0
assign (resid 51 and name HA)  (resid 54 and name HN)   3.6 2.2 2.0
assign (resid 50 and name HA)  (resid 54 and name HN)   3.6 2.2 2.0
assign (resid 51 and name HA)  (resid 54 and name HB)   3.6 2.2 2.0
assign (resid 54 and name HB)  (resid 54 and name HA)   3.6 2.2 2.0
assign (resid 54 and name HG1#)(resid 54 and name HA)   3.6 2.2 2.0

!resid 55 GLN 

assign (resid 55 and name HA)  (resid 55 and name HN)   3.6 2.2 1.0
assign (resid 55 and name HB#) (resid 55 and name HN)   3.6 2.2 2.0
assign (resid 55 and name HG#) (resid 55 and name HN)   3.6 2.2 2.0
assign (resid 52 and name HA#) (resid 55 and name HB#)  3.6 2.2 2.0
assign (resid 54 and name HN)  (resid 55 and name HN)   3.6 2.2 1.0
assign (resid 54 and name HA)  (resid 55 and name HN)   3.6 2.2 1.0
assign (resid 55 and name HB#) (resid 55 and name HA)   3.6 2.2 2.0
assign (resid 55 and name HG#) (resid 55 and name HA)   3.6 2.2 2.0
assign (resid 55 and name HE21)(resid 55 and name HE22) 3.6 2.2 1.0
assign (resid 55 and name HE22)(resid 55 and name HE21) 3.6 2.2 1.0

!resid 56 HIS 

assign (resid 56 and name HA)  (resid 56 and name HN)   3.6 2.2 1.0
assign (resid 56 and name HB#) (resid 56 and name HN)   3.6 2.2 1.0
assign (resid 55 and name HA)  (resid 56 and name HN)   3.6 2.2 1.0
assign (resid 55 and name HN)  (resid 56 and name HN)   3.6 2.2 1.0
assign (resid 55 and name HB#) (resid 56 and name HN)   3.6 2.2 2.0
assign (resid 55 and name HB#) (resid 56 and name HA)   3.6 2.2 2.0







  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ALA   1           H1       ALA   1  40.294 -12.467 -19.941
    2    H2   ALA   1           H2       ALA   1  40.808 -13.830 -19.075
    3    H3   ALA   1           H3       ALA   1  41.814 -13.145 -20.254
    4    H    SER   2           H        SER   2  43.928 -13.087 -19.214
    5    HG   SER   2           HG       SER   2  45.614 -15.913 -20.201
    6    H    MET   3           H        MET   3  45.745 -12.040 -18.897
    7    H    GLY   4           H        GLY   4  45.719 -10.549 -16.622
    8    H    LYS   5           H        LYS   5  44.748  -9.015 -13.485
    9    HZ1  LYS   5           HZ1      LYS   5  39.483 -14.030 -15.228
   10    HZ2  LYS   5           HZ2      LYS   5  38.650 -13.813 -13.770
   11    HZ3  LYS   5           HZ3      LYS   5  40.145 -14.601 -13.780
   12    H    SER   6           H        SER   6  44.543  -9.204  -9.902
   13    HG   SER   6           HG       SER   6  43.966 -10.543  -6.509
   14    H    LYS   7           H        LYS   7  47.465  -8.285  -9.825
   15    HZ1  LYS   7           HZ1      LYS   7  51.650  -7.326 -15.613
   16    HZ2  LYS   7           HZ2      LYS   7  50.689  -6.062 -15.040
   17    HZ3  LYS   7           HZ3      LYS   7  50.141  -7.026 -16.319
   18    H    GLU   8           H        GLU   8  51.148  -9.920  -7.901
   19    H    ILE   9           H        ILE   9  51.736 -10.521  -4.195
   20    H    SER  10           H        SER  10  50.879  -8.872  -2.203
   21    HG   SER  10           HG       SER  10  52.015  -6.087  -0.670
   22    H    GLN  11           H        GLN  11  48.857  -7.617  -3.632
   23   HE21  GLN  11          1HE2      GLN  11  47.090  -1.716  -5.112
   24   HE22  GLN  11          2HE2      GLN  11  45.773  -2.813  -5.367
   25    H    ASP  12           H        ASP  12  46.049  -8.107  -3.324
   26    H    LEU  13           H        LEU  13  45.681  -7.612  -0.737
   27    H    ARG  14           H        ARG  14  46.290  -5.091  -0.535
   28    HE   ARG  14           HE       ARG  14  50.966  -2.862  -0.801
   29   HH11  ARG  14          1HH1      ARG  14  50.302  -3.018  -4.351
   30   HH12  ARG  14          2HH1      ARG  14  51.967  -3.120  -4.776
   31   HH21  ARG  14          1HH2      ARG  14  53.221  -2.985  -1.468
   32   HH22  ARG  14          2HH2      ARG  14  53.624  -3.072  -3.146
   33    H    LYS  15           H        LYS  15  44.269  -3.955  -1.979
   34    HZ1  LYS  15           HZ1      LYS  15  42.198  -4.173  -8.795
   35    HZ2  LYS  15           HZ2      LYS  15  42.037  -5.493  -7.749
   36    HZ3  LYS  15           HZ3      LYS  15  43.438  -5.320  -8.683
   37    H    ARG  16           H        ARG  16  42.108  -4.490  -0.427
   38    HE   ARG  16           HE       ARG  16  41.384  -8.167   2.250
   39   HH11  ARG  16          1HH1      ARG  16  40.011  -9.219  -0.926
   40   HH12  ARG  16          2HH1      ARG  16  41.342 -10.251  -1.291
   41   HH21  ARG  16          1HH2      ARG  16  43.183  -9.538   1.652
   42   HH22  ARG  16          2HH2      ARG  16  43.173 -10.394   0.154
   43    H    ILE  17           H        ILE  17  42.644  -3.012   1.819
   44    H    VAL  18           H        VAL  18  42.714  -0.456   0.907
   45    H    ASP  19           H        ASP  19  40.106  -0.237   0.078
   46    H    LEU  20           H        LEU  20  38.610  -0.267   2.314
   47    H    TYR  21           H        TYR  21  39.593   1.857   3.490
   48    HH   TYR  21           HH       TYR  21  44.660   8.004   6.265
   49    H    LYS  22           H        LYS  22  38.795   4.045   1.908
   50    HZ1  LYS  22           HZ1      LYS  22  41.856   6.803  -4.089
   51    HZ2  LYS  22           HZ2      LYS  22  40.453   7.739  -3.947
   52    HZ3  LYS  22           HZ3      LYS  22  40.333   6.060  -4.106
   53    H    SER  23           H        SER  23  36.128   3.904   2.131
   54    HG   SER  23           HG       SER  23  33.774   1.555   2.200
   55    H    GLY  24           H        GLY  24  35.277   3.793   4.695
   56    H    SER  25           H        SER  25  34.856   2.793   7.992
   57    HG   SER  25           HG       SER  25  37.003   2.870  11.704
   58    H    SER  26           H        SER  26  38.316   5.295   9.375
   59    HG   SER  26           HG       SER  26  39.858   7.656   6.800
   60    H    LEU  27           H        LEU  27  40.468   5.181  10.728
   61    H    GLY  28           H        GLY  28  39.566   3.351  11.773
   62    H    ALA  29           H        ALA  29  39.377   1.149  10.472
   63    H    ILE  30           H        ILE  30  41.927   0.529  10.100
   64    H    SER  31           H        SER  31  43.053   0.256  12.486
   65    HG   SER  31           HG       SER  31  43.657   1.859  14.086
   66    H    LYS  32           H        LYS  32  41.652  -1.960  13.424
   67    HZ1  LYS  32           HZ1      LYS  32  35.293  -1.263  16.364
   68    HZ2  LYS  32           HZ2      LYS  32  35.448  -2.945  16.462
   69    HZ3  LYS  32           HZ3      LYS  32  35.488  -2.180  14.953
   70    H    ARG  33           H        ARG  33  42.038  -4.084  11.763
   71    HE   ARG  33           HE       ARG  33  42.610  -8.801   7.223
   72   HH11  ARG  33          1HH1      ARG  33  39.906  -6.795   5.924
   73   HH12  ARG  33          2HH1      ARG  33  39.714  -7.751   4.503
   74   HH21  ARG  33          1HH2      ARG  33  42.286 -10.071   5.292
   75   HH22  ARG  33          2HH2      ARG  33  41.088  -9.630   4.135
   76    H    LEU  34           H        LEU  34  44.416  -4.201  10.611
   77    H    ALA  35           H        ALA  35  45.594  -3.605  12.585
   78    H    VAL  36           H        VAL  36  49.387  -3.534  12.859
   79    H    ARG  38           H        ARG  38  52.234   0.968  10.730
   80    HE   ARG  38           HE       ARG  38  55.191  -3.816  11.810
   81   HH11  ARG  38          1HH1      ARG  38  57.851  -1.515  11.011
   82   HH12  ARG  38          2HH1      ARG  38  58.615  -1.676  12.548
   83   HH21  ARG  38          1HH2      ARG  38  56.259  -3.974  13.885
   84   HH22  ARG  38          2HH2      ARG  38  57.726  -3.118  14.180
   85    H    SER  39           H        SER  39  55.908   1.461   8.007
   86    HG   SER  39           HG       SER  39  57.696   1.140   6.758
   87    H    SER  40           H        SER  40  54.857   0.180   5.955
   88    HG   SER  40           HG       SER  40  55.158  -2.927   4.485
   89    H    VAL  41           H        VAL  41  51.919   0.330   5.789
   90    H    GLN  42           H        GLN  42  51.687   2.773   6.072
   91   HE21  GLN  42          1HE2      GLN  42  47.904   5.607   8.673
   92   HE22  GLN  42          2HE2      GLN  42  48.914   4.226   8.914
   93    H    THR  43           H        THR  43  52.935   4.038   3.720
   94    HG1  THR  43           HG1      THR  43  55.872   4.497   2.493
   95    H    ILE  44           H        ILE  44  51.380   3.398   1.688
   96    H    VAL  45           H        VAL  45  48.992   4.394   2.476
   97    H    ARG  46           H        ARG  46  49.539   7.054   2.440
   98    HE   ARG  46           HE       ARG  46  53.542   9.556   2.795
   99   HH11  ARG  46          1HH1      ARG  46  52.794   8.935   6.275
  100   HH12  ARG  46          2HH1      ARG  46  54.053   7.767   6.454
  101   HH21  ARG  46          1HH2      ARG  46  55.177   7.898   3.095
  102   HH22  ARG  46          2HH2      ARG  46  55.411   7.183   4.644
  103    H    LYS  47           H        LYS  47  49.626   7.850  -0.189
  104    HZ1  LYS  47           HZ1      LYS  47  54.505   5.715  -2.923
  105    HZ2  LYS  47           HZ2      LYS  47  55.488   6.883  -3.649
  106    HZ3  LYS  47           HZ3      LYS  47  54.150   6.266  -4.483
  107    H    TYR  48           H        TYR  48  47.313   7.072  -1.088
  108    HH   TYR  48           HH       TYR  48  46.730   2.308  -6.003
  109    H    LYS  49           H        LYS  49  45.729   8.854   0.342
  110    HZ1  LYS  49           HZ1      LYS  49  44.988  12.977   6.350
  111    HZ2  LYS  49           HZ2      LYS  49  43.959  11.753   6.908
  112    HZ3  LYS  49           HZ3      LYS  49  43.457  13.369   6.953
  113    H    HIS  50           H        HIS  50  46.030  11.183  -0.778
  114    H    HIS  51           H        HIS  51  44.981  10.695  -3.240
  115    H    GLY  52           H        GLY  52  42.474  10.323  -2.517
  116    H    THR  53           H        THR  53  41.701  12.704  -1.881
  117    HG1  THR  53           HG1      THR  53  42.113  13.651   0.187
  118    H    THR  54           H        THR  54  42.059  14.691  -3.612
  119    HG1  THR  54           HG1      THR  54  40.583  18.672  -4.111
  120    H    GLN  55           H        GLN  55  40.817  14.050  -7.201
  121   HE21  GLN  55          1HE2      GLN  55  43.474   8.314  -9.607
  122   HE22  GLN  55          2HE2      GLN  55  44.485   9.450  -8.779
  123    H    HIS  56           H        HIS  56  44.901  14.707  -8.889
  124    H    HIS  57           H        HIS  57  43.930  16.495 -12.942
  Start of MODEL    2
    1    H1   ALA   1           H1       ALA   1  51.456 -22.774 -20.968
    2    H2   ALA   1           H2       ALA   1  51.259 -24.266 -20.189
    3    H3   ALA   1           H3       ALA   1  52.739 -23.445 -20.092
    4    H    SER   2           H        SER   2  50.110 -20.471 -18.239
    5    HG   SER   2           HG       SER   2  50.090 -16.026 -18.194
    6    H    MET   3           H        MET   3  53.645 -17.642 -17.587
    7    H    GLY   4           H        GLY   4  53.485 -15.802 -17.067
    8    H    LYS   5           H        LYS   5  52.215 -12.107 -16.987
    9    HZ1  LYS   5           HZ1      LYS   5  49.452 -15.415 -23.511
   10    HZ2  LYS   5           HZ2      LYS   5  48.064 -14.693 -22.870
   11    HZ3  LYS   5           HZ3      LYS   5  48.713 -16.073 -22.139
   12    H    SER   6           H        SER   6  49.585 -13.523 -14.925
   13    HG   SER   6           HG       SER   6  47.500 -13.957 -11.085
   14    H    LYS   7           H        LYS   7  47.813  -9.960 -12.852
   15    HZ1  LYS   7           HZ1      LYS   7  54.577  -7.985 -15.837
   16    HZ2  LYS   7           HZ2      LYS   7  54.138  -9.358 -14.951
   17    HZ3  LYS   7           HZ3      LYS   7  54.328  -7.870 -14.168
   18    H    GLU   8           H        GLU   8  50.365  -7.789  -9.947
   19    H    ILE   9           H        ILE   9  49.902 -10.013  -8.201
   20    H    SER  10           H        SER  10  50.685 -10.014  -5.618
   21    HG   SER  10           HG       SER  10  52.913  -9.190  -4.729
   22    H    GLN  11           H        GLN  11  49.974  -7.717  -5.014
   23   HE21  GLN  11          1HE2      GLN  11  52.742  -4.343  -2.296
   24   HE22  GLN  11          2HE2      GLN  11  52.847  -5.535  -3.547
   25    H    ASP  12           H        ASP  12  47.039  -7.795  -4.660
   26    H    LEU  13           H        LEU  13  46.557  -8.166  -1.839
   27    H    ARG  14           H        ARG  14  47.200  -5.865  -0.573
   28    HE   ARG  14           HE       ARG  14  51.677  -5.037   1.576
   29   HH11  ARG  14          1HH1      ARG  14  52.583  -2.580  -0.916
   30   HH12  ARG  14          2HH1      ARG  14  54.278  -2.764  -0.648
   31   HH21  ARG  14          1HH2      ARG  14  53.995  -5.254   1.860
   32   HH22  ARG  14          2HH2      ARG  14  55.084  -4.301   0.917
   33    H    LYS  15           H        LYS  15  45.731  -4.247  -1.711
   34    HZ1  LYS  15           HZ1      LYS  15  45.136  -2.154  -8.261
   35    HZ2  LYS  15           HZ2      LYS  15  45.734  -3.727  -8.087
   36    HZ3  LYS  15           HZ3      LYS  15  46.770  -2.471  -8.560
   37    H    ARG  16           H        ARG  16  43.214  -4.804  -0.668
   38    HE   ARG  16           HE       ARG  16  40.576  -8.791  -2.590
   39   HH11  ARG  16          1HH1      ARG  16  37.830  -7.127  -0.942
   40   HH12  ARG  16          2HH1      ARG  16  36.767  -7.288  -2.289
   41   HH21  ARG  16          1HH2      ARG  16  39.113  -8.941  -4.388
   42   HH22  ARG  16          2HH2      ARG  16  37.506  -8.325  -4.272
   43    H    ILE  17           H        ILE  17  43.386  -3.322   1.633
   44    H    VAL  18           H        VAL  18  43.732  -0.969   1.278
   45    H    ASP  19           H        ASP  19  41.234  -0.621   0.190
   46    H    LEU  20           H        LEU  20  39.728  -0.120   2.268
   47    H    TYR  21           H        TYR  21  40.405   2.081   3.103
   48    HH   TYR  21           HH       TYR  21  43.255  10.069   4.283
   49    H    LYS  22           H        LYS  22  39.546   3.795   1.157
   50    HZ1  LYS  22           HZ1      LYS  22  37.693   6.245  -6.587
   51    HZ2  LYS  22           HZ2      LYS  22  37.830   4.668  -5.988
   52    HZ3  LYS  22           HZ3      LYS  22  39.181   5.688  -6.006
   53    H    SER  23           H        SER  23  36.912   3.498   1.417
   54    HG   SER  23           HG       SER  23  34.631   1.104   1.036
   55    H    GLY  24           H        GLY  24  36.548   4.796   3.743
   56    H    SER  25           H        SER  25  37.557   7.040   6.056
   57    HG   SER  25           HG       SER  25  41.342   6.634   8.269
   58    H    SER  26           H        SER  26  37.742   3.836   9.042
   59    HG   SER  26           HG       SER  26  34.270   3.134  10.519
   60    H    LEU  27           H        LEU  27  38.490   6.152  12.456
   61    H    GLY  28           H        GLY  28  38.265   4.439  14.536
   62    H    ALA  29           H        ALA  29  37.654   2.109  13.412
   63    H    ILE  30           H        ILE  30  39.569   1.524  11.774
   64    H    SER  31           H        SER  31  41.761   1.330  13.356
   65    HG   SER  31           HG       SER  31  44.080   3.122  15.444
   66    H    LYS  32           H        LYS  32  41.284  -0.973  14.753
   67    HZ1  LYS  32           HZ1      LYS  32  37.238  -2.426  19.963
   68    HZ2  LYS  32           HZ2      LYS  32  36.823  -1.043  19.079
   69    HZ3  LYS  32           HZ3      LYS  32  37.458  -0.892  20.639
   70    H    ARG  33           H        ARG  33  41.284  -2.826  12.854
   71    HE   ARG  33           HE       ARG  33  37.188  -4.749  10.578
   72   HH11  ARG  33          1HH1      ARG  33  37.608  -2.374   7.892
   73   HH12  ARG  33          2HH1      ARG  33  35.942  -2.420   7.443
   74   HH21  ARG  33          1HH2      ARG  33  34.972  -4.771   9.913
   75   HH22  ARG  33          2HH2      ARG  33  34.435  -3.799   8.591
   76    H    LEU  34           H        LEU  34  43.720  -2.783  11.646
   77    H    ALA  35           H        ALA  35  45.461  -2.784  13.485
   78    H    VAL  36           H        VAL  36  49.055  -3.764  12.871
   79    H    ARG  38           H        ARG  38  52.058   0.144  10.413
   80    HE   ARG  38           HE       ARG  38  54.755  -3.670  11.722
   81   HH11  ARG  38          1HH1      ARG  38  55.383  -6.189   9.207
   82   HH12  ARG  38          2HH1      ARG  38  55.548  -7.455  10.368
   83   HH21  ARG  38          1HH2      ARG  38  54.978  -5.403  13.210
   84   HH22  ARG  38          2HH2      ARG  38  55.330  -7.003  12.666
   85    H    SER  39           H        SER  39  55.590   0.742   7.736
   86    HG   SER  39           HG       SER  39  58.148   2.961   7.088
   87    H    SER  40           H        SER  40  54.769  -0.241   5.295
   88    HG   SER  40           HG       SER  40  55.738  -2.107   4.090
   89    H    VAL  41           H        VAL  41  51.891  -0.376   5.066
   90    H    GLN  42           H        GLN  42  51.414   2.077   5.627
   91   HE21  GLN  42          1HE2      GLN  42  48.318   7.408   6.863
   92   HE22  GLN  42          2HE2      GLN  42  49.665   7.701   5.815
   93    H    THR  43           H        THR  43  52.425   3.413   3.294
   94    HG1  THR  43           HG1      THR  43  54.566   3.800   2.732
   95    H    ILE  44           H        ILE  44  50.574   2.835   1.429
   96    H    VAL  45           H        VAL  45  48.499   3.877   2.336
   97    H    ARG  46           H        ARG  46  49.079   6.504   2.145
   98    HE   ARG  46           HE       ARG  46  53.213   8.670   1.979
   99   HH11  ARG  46          1HH1      ARG  46  52.678   8.956   5.520
  100   HH12  ARG  46          2HH1      ARG  46  53.755   7.671   5.923
  101   HH21  ARG  46          1HH2      ARG  46  54.621   6.854   2.580
  102   HH22  ARG  46          2HH2      ARG  46  54.890   6.499   4.245
  103    H    LYS  47           H        LYS  47  48.801   6.860  -0.562
  104    HZ1  LYS  47           HZ1      LYS  47  52.184   2.987  -5.513
  105    HZ2  LYS  47           HZ2      LYS  47  50.732   3.542  -6.176
  106    HZ3  LYS  47           HZ3      LYS  47  50.711   2.574  -4.790
  107    H    TYR  48           H        TYR  48  46.167   6.594  -1.040
  108    HH   TYR  48           HH       TYR  48  44.466   1.845  -5.200
  109    H    LYS  49           H        LYS  49  45.277   8.684   0.471
  110    HZ1  LYS  49           HZ1      LYS  49  46.210  12.024   6.719
  111    HZ2  LYS  49           HZ2      LYS  49  46.106  13.698   6.932
  112    HZ3  LYS  49           HZ3      LYS  49  47.307  13.045   5.936
  113    H    HIS  50           H        HIS  50  46.007  10.839  -0.922
  114    H    HIS  51           H        HIS  51  44.399  10.695  -3.166
  115    H    GLY  52           H        GLY  52  42.207  11.001  -1.969
  116    H    THR  53           H        THR  53  41.687  13.558  -1.829
  117    HG1  THR  53           HG1      THR  53  42.932  14.469  -0.361
  118    H    THR  54           H        THR  54  40.877  15.486  -3.755
  119    HG1  THR  54           HG1      THR  54  40.292  18.382  -3.160
  120    H    GLN  55           H        GLN  55  41.080  15.995  -6.075
  121   HE21  GLN  55          1HE2      GLN  55  41.559   9.077  -8.205
  122   HE22  GLN  55          2HE2      GLN  55  42.569  10.448  -8.516
  123    H    HIS  56           H        HIS  56  38.043  14.458  -7.997
  124    H    HIS  57           H        HIS  57  37.477  16.982 -11.774
  Start of MODEL    3
    1    H1   ALA   1           H1       ALA   1  56.760 -13.284   3.215
    2    H2   ALA   1           H2       ALA   1  56.852 -13.843   4.815
    3    H3   ALA   1           H3       ALA   1  55.346 -13.676   4.054
    4    H    SER   2           H        SER   2  56.856 -16.643   1.291
    5    HG   SER   2           HG       SER   2  57.075 -15.691  -2.365
    6    H    MET   3           H        MET   3  55.855 -18.847   1.154
    7    H    GLY   4           H        GLY   4  51.849 -20.832   0.534
    8    H    LYS   5           H        LYS   5  51.520 -18.144   1.105
    9    HZ1  LYS   5           HZ1      LYS   5  51.881 -14.267   7.514
   10    HZ2  LYS   5           HZ2      LYS   5  51.424 -13.078   6.401
   11    HZ3  LYS   5           HZ3      LYS   5  52.890 -13.901   6.203
   12    H    SER   6           H        SER   6  50.800 -18.352  -0.768
   13    HG   SER   6           HG       SER   6  52.971 -19.594  -3.095
   14    H    LYS   7           H        LYS   7  48.319 -18.329  -1.601
   15    HZ1  LYS   7           HZ1      LYS   7  45.324 -23.537   0.236
   16    HZ2  LYS   7           HZ2      LYS   7  45.894 -24.820  -0.704
   17    HZ3  LYS   7           HZ3      LYS   7  44.457 -24.036  -1.127
   18    H    GLU   8           H        GLU   8  44.470 -17.533  -3.866
   19    H    ILE   9           H        ILE   9  42.738 -13.396  -3.105
   20    H    SER  10           H        SER  10  44.839 -13.583  -0.964
   21    HG   SER  10           HG       SER  10  47.613 -14.695   0.434
   22    H    GLN  11           H        GLN  11  45.870 -11.341  -2.084
   23   HE21  GLN  11          1HE2      GLN  11  50.575  -9.334  -1.684
   24   HE22  GLN  11          2HE2      GLN  11  49.772 -10.815  -2.082
   25    H    ASP  12           H        ASP  12  43.706 -10.240  -2.401
   26    H    LEU  13           H        LEU  13  43.014  -9.502   0.112
   27    H    ARG  14           H        ARG  14  44.612  -7.460   0.678
   28    HE   ARG  14           HE       ARG  14  49.261  -4.602   0.462
   29   HH11  ARG  14          1HH1      ARG  14  49.458  -6.174   3.710
   30   HH12  ARG  14          2HH1      ARG  14  50.133  -4.778   4.467
   31   HH21  ARG  14          1HH2      ARG  14  50.127  -2.758   1.545
   32   HH22  ARG  14          2HH2      ARG  14  50.533  -2.831   3.221
   33    H    LYS  15           H        LYS  15  43.743  -5.702  -1.184
   34    HZ1  LYS  15           HZ1      LYS  15  42.382  -6.276  -7.625
   35    HZ2  LYS  15           HZ2      LYS  15  42.925  -7.774  -7.058
   36    HZ3  LYS  15           HZ3      LYS  15  43.840  -6.915  -8.196
   37    H    ARG  16           H        ARG  16  41.289  -5.197  -0.303
   38    HE   ARG  16           HE       ARG  16  38.050  -8.145   1.463
   39   HH11  ARG  16          1HH1      ARG  16  37.658  -8.082  -2.126
   40   HH12  ARG  16          2HH1      ARG  16  38.392  -9.628  -2.353
   41   HH21  ARG  16          1HH2      ARG  16  39.012 -10.238   1.087
   42   HH22  ARG  16          2HH2      ARG  16  39.151 -10.865  -0.515
   43    H    ILE  17           H        ILE  17  41.998  -3.731   1.916
   44    H    VAL  18           H        VAL  18  42.940  -1.412   1.268
   45    H    ASP  19           H        ASP  19  41.013  -0.500  -0.372
   46    H    LEU  20           H        LEU  20  38.865  -0.329   1.291
   47    H    TYR  21           H        TYR  21  39.653   1.718   2.809
   48    HH   TYR  21           HH       TYR  21  41.872   8.236   7.771
   49    H    LYS  22           H        LYS  22  39.516   3.895   1.114
   50    HZ1  LYS  22           HZ1      LYS  22  39.869   7.052  -6.392
   51    HZ2  LYS  22           HZ2      LYS  22  38.921   5.691  -6.062
   52    HZ3  LYS  22           HZ3      LYS  22  40.499   5.782  -5.463
   53    H    SER  23           H        SER  23  36.862   3.829   0.764
   54    HG   SER  23           HG       SER  23  34.553   1.749  -0.664
   55    H    GLY  24           H        GLY  24  36.105   5.161   3.084
   56    H    SER  25           H        SER  25  36.114   3.863   4.749
   57    HG   SER  25           HG       SER  25  35.940   0.446   6.021
   58    H    SER  26           H        SER  26  36.595   3.508   9.340
   59    HG   SER  26           HG       SER  26  37.144   3.587  12.671
   60    H    LEU  27           H        LEU  27  40.398   5.676  10.736
   61    H    GLY  28           H        GLY  28  40.208   3.764  12.442
   62    H    ALA  29           H        ALA  29  39.449   1.491  11.295
   63    H    ILE  30           H        ILE  30  41.427   0.855   9.806
   64    H    SER  31           H        SER  31  43.350   0.361  11.498
   65    HG   SER  31           HG       SER  31  44.942   1.888  14.034
   66    H    LYS  32           H        LYS  32  42.347  -1.917  12.607
   67    HZ1  LYS  32           HZ1      LYS  32  36.352  -2.163  14.159
   68    HZ2  LYS  32           HZ2      LYS  32  36.032  -2.173  15.819
   69    HZ3  LYS  32           HZ3      LYS  32  36.335  -3.625  15.006
   70    H    ARG  33           H        ARG  33  42.365  -3.844  10.631
   71    HE   ARG  33           HE       ARG  33  38.332  -4.975   8.687
   72   HH11  ARG  33          1HH1      ARG  33  38.884  -5.181   5.131
   73   HH12  ARG  33          2HH1      ARG  33  37.235  -4.838   4.741
   74   HH21  ARG  33          1HH2      ARG  33  36.147  -4.452   8.094
   75   HH22  ARG  33          2HH2      ARG  33  35.670  -4.405   6.436
   76    H    LEU  34           H        LEU  34  44.826  -3.887   9.449
   77    H    ALA  35           H        ALA  35  46.283  -4.038  11.589
   78    H    VAL  36           H        VAL  36  50.089  -4.770  11.370
   79    H    ARG  38           H        ARG  38  52.974  -0.160  10.530
   80    HE   ARG  38           HE       ARG  38  57.004  -3.547  10.835
   81   HH11  ARG  38          1HH1      ARG  38  58.796  -3.848   7.718
   82   HH12  ARG  38          2HH1      ARG  38  59.617  -5.289   8.188
   83   HH21  ARG  38          1HH2      ARG  38  58.146  -5.499  11.418
   84   HH22  ARG  38          2HH2      ARG  38  59.245  -6.236  10.310
   85    H    SER  39           H        SER  39  56.525   2.093   8.714
   86    HG   SER  39           HG       SER  39  58.477   2.899   7.895
   87    H    SER  40           H        SER  40  56.187   1.802   6.054
   88    HG   SER  40           HG       SER  40  57.795   0.385   3.355
   89    H    VAL  41           H        VAL  41  53.419   0.993   5.404
   90    H    GLN  42           H        GLN  42  52.172   3.036   6.449
   91   HE21  GLN  42          1HE2      GLN  42  51.691   4.215  12.116
   92   HE22  GLN  42          2HE2      GLN  42  50.812   3.127  11.095
   93    H    THR  43           H        THR  43  52.985   5.171   4.859
   94    HG1  THR  43           HG1      THR  43  55.625   6.481   4.342
   95    H    ILE  44           H        ILE  44  51.876   4.590   2.477
   96    H    VAL  45           H        VAL  45  49.226   4.703   3.048
   97    H    ARG  46           H        ARG  46  48.847   7.417   3.551
   98    HE   ARG  46           HE       ARG  46  51.507  10.798   5.605
   99   HH11  ARG  46          1HH1      ARG  46  49.800   8.976   8.217
  100   HH12  ARG  46          2HH1      ARG  46  51.222   8.147   8.728
  101   HH21  ARG  46          1HH2      ARG  46  53.382   9.645   6.339
  102   HH22  ARG  46          2HH2      ARG  46  53.277   8.528   7.651
  103    H    LYS  47           H        LYS  47  49.204   8.530   1.069
  104    HZ1  LYS  47           HZ1      LYS  47  54.552   8.522  -3.200
  105    HZ2  LYS  47           HZ2      LYS  47  54.229   7.197  -2.199
  106    HZ3  LYS  47           HZ3      LYS  47  55.488   8.257  -1.813
  107    H    TYR  48           H        TYR  48  47.290   7.407  -0.276
  108    HH   TYR  48           HH       TYR  48  40.768   3.014  -3.656
  109    H    LYS  49           H        LYS  49  45.058   8.393   0.843
  110    HZ1  LYS  49           HZ1      LYS  49  42.103  11.903   6.728
  111    HZ2  LYS  49           HZ2      LYS  49  41.530  10.309   6.781
  112    HZ3  LYS  49           HZ3      LYS  49  40.448  11.606   6.943
  113    H    HIS  50           H        HIS  50  45.240  10.879   0.222
  114    H    HIS  51           H        HIS  51  44.489  10.686  -2.482
  115    H    GLY  52           H        GLY  52  41.741  11.365  -2.528
  116    H    THR  53           H        THR  53  41.671  13.956  -2.393
  117    HG1  THR  53           HG1      THR  53  41.748  15.936   0.329
  118    H    THR  54           H        THR  54  43.232  15.422  -3.771
  119    HG1  THR  54           HG1      THR  54  43.019  18.610  -3.914
  120    H    GLN  55           H        GLN  55  43.238  14.972  -7.632
  121   HE21  GLN  55          1HE2      GLN  55  44.575   8.771 -10.748
  122   HE22  GLN  55          2HE2      GLN  55  45.986   9.442  -9.999
  123    H    HIS  56           H        HIS  56  44.791  15.547  -9.508
  124    H    HIS  57           H        HIS  57  48.931  17.145  -9.705
  Start of MODEL    4
    1    H1   ALA   1           H1       ALA   1  39.315 -13.649 -17.635
    2    H2   ALA   1           H2       ALA   1  38.984 -12.440 -18.777
    3    H3   ALA   1           H3       ALA   1  39.567 -12.024 -17.239
    4    H    SER   2           H        SER   2  43.218 -13.966 -18.805
    5    HG   SER   2           HG       SER   2  45.304 -16.652 -18.866
    6    H    MET   3           H        MET   3  44.548 -12.133 -18.454
    7    H    GLY   4           H        GLY   4  44.735 -10.479 -16.211
    8    H    LYS   5           H        LYS   5  43.697  -9.923 -13.556
    9    HZ1  LYS   5           HZ1      LYS   5  41.871 -17.145 -12.908
   10    HZ2  LYS   5           HZ2      LYS   5  42.607 -17.205 -14.428
   11    HZ3  LYS   5           HZ3      LYS   5  40.922 -17.212 -14.303
   12    H    SER   6           H        SER   6  44.219  -8.908 -10.738
   13    HG   SER   6           HG       SER   6  42.830  -9.157  -6.894
   14    H    LYS   7           H        LYS   7  47.204  -7.953 -10.248
   15    HZ1  LYS   7           HZ1      LYS   7  54.707  -6.332 -13.312
   16    HZ2  LYS   7           HZ2      LYS   7  53.179  -5.613 -13.392
   17    HZ3  LYS   7           HZ3      LYS   7  53.471  -7.072 -14.195
   18    H    GLU   8           H        GLU   8  50.680  -9.876  -8.106
   19    H    ILE   9           H        ILE   9  51.414 -10.526  -4.367
   20    H    SER  10           H        SER  10  50.824  -8.889  -2.417
   21    HG   SER  10           HG       SER  10  52.086  -5.812  -1.646
   22    H    GLN  11           H        GLN  11  48.833  -7.395  -3.685
   23   HE21  GLN  11          1HE2      GLN  11  46.784  -1.602  -5.208
   24   HE22  GLN  11          2HE2      GLN  11  45.482  -2.735  -5.357
   25    H    ASP  12           H        ASP  12  46.050  -8.083  -3.081
   26    H    LEU  13           H        LEU  13  45.792  -7.518  -0.474
   27    H    ARG  14           H        ARG  14  46.321  -4.972  -0.393
   28    HE   ARG  14           HE       ARG  14  50.837  -2.970  -0.843
   29   HH11  ARG  14          1HH1      ARG  14  50.105  -2.539  -4.361
   30   HH12  ARG  14          2HH1      ARG  14  51.729  -2.857  -4.846
   31   HH21  ARG  14          1HH2      ARG  14  53.028  -3.305  -1.582
   32   HH22  ARG  14          2HH2      ARG  14  53.395  -3.274  -3.271
   33    H    LYS  15           H        LYS  15  44.216  -3.960  -1.782
   34    HZ1  LYS  15           HZ1      LYS  15  42.927  -6.402  -7.817
   35    HZ2  LYS  15           HZ2      LYS  15  42.093  -5.139  -8.576
   36    HZ3  LYS  15           HZ3      LYS  15  41.419  -5.908  -7.229
   37    H    ARG  16           H        ARG  16  42.086  -4.486  -0.183
   38    HE   ARG  16           HE       ARG  16  41.189  -9.347   0.511
   39   HH11  ARG  16          1HH1      ARG  16  37.892  -8.243   1.472
   40   HH12  ARG  16          2HH1      ARG  16  37.093  -9.456   0.539
   41   HH21  ARG  16          1HH2      ARG  16  40.075 -10.925  -0.730
   42   HH22  ARG  16          2HH2      ARG  16  38.349 -10.995  -0.734
   43    H    ILE  17           H        ILE  17  42.624  -2.905   1.974
   44    H    VAL  18           H        VAL  18  42.691  -0.400   0.995
   45    H    ASP  19           H        ASP  19  40.102  -0.128   0.051
   46    H    LEU  20           H        LEU  20  38.587  -0.068   2.322
   47    H    TYR  21           H        TYR  21  39.598   1.999   3.498
   48    HH   TYR  21           HH       TYR  21  44.917   7.782   6.578
   49    H    LYS  22           H        LYS  22  38.862   4.197   1.973
   50    HZ1  LYS  22           HZ1      LYS  22  40.000   7.273  -4.103
   51    HZ2  LYS  22           HZ2      LYS  22  40.573   5.684  -4.178
   52    HZ3  LYS  22           HZ3      LYS  22  41.658   6.979  -4.272
   53    H    SER  23           H        SER  23  36.191   4.167   2.080
   54    HG   SER  23           HG       SER  23  33.528   2.489   3.175
   55    H    GLY  24           H        GLY  24  35.256   3.973   4.611
   56    H    SER  25           H        SER  25  34.723   2.892   7.900
   57    HG   SER  25           HG       SER  25  36.814   1.629  11.522
   58    H    SER  26           H        SER  26  38.218   5.198   9.412
   59    HG   SER  26           HG       SER  26  39.808   7.651   7.166
   60    H    LEU  27           H        LEU  27  40.108   5.022  10.873
   61    H    GLY  28           H        GLY  28  39.174   3.040  11.959
   62    H    ALA  29           H        ALA  29  39.355   0.886  10.346
   63    H    ILE  30           H        ILE  30  41.911   0.386  10.091
   64    H    SER  31           H        SER  31  42.781   0.001  12.562
   65    HG   SER  31           HG       SER  31  43.174   1.512  14.242
   66    H    LYS  32           H        LYS  32  41.441  -2.403  13.240
   67    HZ1  LYS  32           HZ1      LYS  32  34.606  -4.392  15.054
   68    HZ2  LYS  32           HZ2      LYS  32  35.362  -4.668  13.567
   69    HZ3  LYS  32           HZ3      LYS  32  34.688  -3.153  13.903
   70    H    ARG  33           H        ARG  33  42.236  -4.422  11.542
   71    HE   ARG  33           HE       ARG  33  39.013  -6.989   8.920
   72   HH11  ARG  33          1HH1      ARG  33  40.410  -6.896   5.590
   73   HH12  ARG  33          2HH1      ARG  33  38.888  -7.188   4.829
   74   HH21  ARG  33          1HH2      ARG  33  37.016  -7.349   7.836
   75   HH22  ARG  33          2HH2      ARG  33  36.944  -7.456   6.113
   76    H    LEU  34           H        LEU  34  44.795  -4.249  10.755
   77    H    ALA  35           H        ALA  35  45.708  -3.451  12.807
   78    H    VAL  36           H        VAL  36  49.386  -3.054  13.367
   79    H    ARG  38           H        ARG  38  52.031   1.470  11.015
   80    HE   ARG  38           HE       ARG  38  55.114  -2.946  12.807
   81   HH11  ARG  38          1HH1      ARG  38  57.670  -0.453  12.249
   82   HH12  ARG  38          2HH1      ARG  38  58.242  -0.519  13.877
   83   HH21  ARG  38          1HH2      ARG  38  55.913  -2.962  14.976
   84   HH22  ARG  38          2HH2      ARG  38  57.241  -1.960  15.440
   85    H    SER  39           H        SER  39  55.852   1.988   8.506
   86    HG   SER  39           HG       SER  39  58.457   2.083   6.292
   87    H    SER  40           H        SER  40  55.015   0.545   6.401
   88    HG   SER  40           HG       SER  40  55.549  -2.550   5.301
   89    H    VAL  41           H        VAL  41  52.088   0.619   6.069
   90    H    GLN  42           H        GLN  42  51.718   3.031   6.189
   91   HE21  GLN  42          1HE2      GLN  42  47.855   5.855   8.454
   92   HE22  GLN  42          2HE2      GLN  42  48.892   4.499   8.733
   93    H    THR  43           H        THR  43  52.994   4.201   3.826
   94    HG1  THR  43           HG1      THR  43  55.066   4.553   3.481
   95    H    ILE  44           H        ILE  44  51.478   3.446   1.774
   96    H    VAL  45           H        VAL  45  49.026   4.365   2.433
   97    H    ARG  46           H        ARG  46  49.464   7.060   2.341
   98    HE   ARG  46           HE       ARG  46  51.395   9.012   6.655
   99   HH11  ARG  46          1HH1      ARG  46  49.900  12.060   5.443
  100   HH12  ARG  46          2HH1      ARG  46  49.151  12.434   6.953
  101   HH21  ARG  46          1HH2      ARG  46  50.324   9.529   8.635
  102   HH22  ARG  46          2HH2      ARG  46  49.408  10.986   8.794
  103    H    LYS  47           H        LYS  47  49.583   7.761  -0.302
  104    HZ1  LYS  47           HZ1      LYS  47  54.476   6.169  -4.597
  105    HZ2  LYS  47           HZ2      LYS  47  53.939   5.129  -3.376
  106    HZ3  LYS  47           HZ3      LYS  47  55.386   5.979  -3.183
  107    H    TYR  48           H        TYR  48  47.368   6.981  -1.331
  108    HH   TYR  48           HH       TYR  48  47.815   2.121  -5.694
  109    H    LYS  49           H        LYS  49  45.787   8.739  -0.009
  110    HZ1  LYS  49           HZ1      LYS  49  44.989  10.660   6.508
  111    HZ2  LYS  49           HZ2      LYS  49  44.507  12.157   7.133
  112    HZ3  LYS  49           HZ3      LYS  49  45.914  12.043   6.200
  113    H    HIS  50           H        HIS  50  46.066  11.055  -1.200
  114    H    HIS  51           H        HIS  51  44.927  10.639  -3.516
  115    H    GLY  52           H        GLY  52  42.469  10.334  -2.661
  116    H    THR  53           H        THR  53  41.712  12.649  -1.887
  117    HG1  THR  53           HG1      THR  53  42.209  13.544   0.166
  118    H    THR  54           H        THR  54  42.009  14.718  -3.666
  119    HG1  THR  54           HG1      THR  54  40.383  18.684  -4.068
  120    H    GLN  55           H        GLN  55  40.618  14.061  -7.148
  121   HE21  GLN  55          1HE2      GLN  55  42.899   8.320  -9.443
  122   HE22  GLN  55          2HE2      GLN  55  44.012   9.456  -8.760
  123    H    HIS  56           H        HIS  56  44.657  14.539  -9.156
  124    H    HIS  57           H        HIS  57  43.315  16.818 -12.928
  Start of MODEL    5
    1    H1   ALA   1           H1       ALA   1  55.244  -3.838 -25.868
    2    H2   ALA   1           H2       ALA   1  53.581  -4.171 -25.931
    3    H3   ALA   1           H3       ALA   1  54.676  -5.408 -25.570
    4    H    SER   2           H        SER   2  54.140  -5.284 -21.782
    5    HG   SER   2           HG       SER   2  52.095  -7.940 -18.957
    6    H    MET   3           H        MET   3  49.604  -5.883 -21.605
    7    H    GLY   4           H        GLY   4  49.012  -3.514 -18.054
    8    H    LYS   5           H        LYS   5  47.892  -6.241 -14.733
    9    HZ1  LYS   5           HZ1      LYS   5  50.471  -5.217  -8.256
   10    HZ2  LYS   5           HZ2      LYS   5  49.418  -3.905  -8.065
   11    HZ3  LYS   5           HZ3      LYS   5  50.746  -3.783  -9.105
   12    H    SER   6           H        SER   6  50.592  -9.678 -14.137
   13    HG   SER   6           HG       SER   6  51.424 -13.024 -14.352
   14    H    LYS   7           H        LYS   7  48.334 -12.583 -11.468
   15    HZ1  LYS   7           HZ1      LYS   7  48.955 -17.414  -9.917
   16    HZ2  LYS   7           HZ2      LYS   7  49.858 -17.522  -8.489
   17    HZ3  LYS   7           HZ3      LYS   7  50.329 -18.402  -9.856
   18    H    GLU   8           H        GLU   8  46.835 -10.983  -9.500
   19    H    ILE   9           H        ILE   9  47.262 -11.477  -6.851
   20    H    SER  10           H        SER  10  48.736 -10.078  -4.851
   21    HG   SER  10           HG       SER  10  51.453  -8.182  -4.908
   22    H    GLN  11           H        GLN  11  47.914  -7.650  -5.158
   23   HE21  GLN  11          1HE2      GLN  11  47.823  -1.385  -4.861
   24   HE22  GLN  11          2HE2      GLN  11  46.220  -2.022  -5.009
   25    H    ASP  12           H        ASP  12  45.397  -7.792  -4.301
   26    H    LEU  13           H        LEU  13  45.403  -7.530  -1.430
   27    H    ARG  14           H        ARG  14  46.265  -5.133  -1.121
   28    HE   ARG  14           HE       ARG  14  49.483  -0.948  -1.572
   29   HH11  ARG  14          1HH1      ARG  14  50.679  -2.687  -4.507
   30   HH12  ARG  14          2HH1      ARG  14  51.202  -1.244  -5.287
   31   HH21  ARG  14          1HH2      ARG  14  50.196   0.962  -2.689
   32   HH22  ARG  14          2HH2      ARG  14  50.898   0.849  -4.261
   33    H    LYS  15           H        LYS  15  44.299  -3.759  -2.262
   34    HZ1  LYS  15           HZ1      LYS  15  42.623  -4.776  -9.069
   35    HZ2  LYS  15           HZ2      LYS  15  41.187  -4.311  -8.303
   36    HZ3  LYS  15           HZ3      LYS  15  42.016  -5.690  -7.778
   37    H    ARG  16           H        ARG  16  42.313  -4.111  -0.535
   38    HE   ARG  16           HE       ARG  16  40.379  -8.921   0.490
   39   HH11  ARG  16          1HH1      ARG  16  37.821  -7.023   2.192
   40   HH12  ARG  16          2HH1      ARG  16  36.537  -8.017   1.615
   41   HH21  ARG  16          1HH2      ARG  16  38.604 -10.255  -0.206
   42   HH22  ARG  16          2HH2      ARG  16  36.993  -9.912   0.307
   43    H    ILE  17           H        ILE  17  43.238  -2.578   1.570
   44    H    VAL  18           H        VAL  18  43.261  -0.068   0.654
   45    H    ASP  19           H        ASP  19  40.654   0.337  -0.064
   46    H    LEU  20           H        LEU  20  39.369   0.152   2.328
   47    H    TYR  21           H        TYR  21  40.361   2.299   3.557
   48    HH   TYR  21           HH       TYR  21  43.619   9.402   7.005
   49    H    LYS  22           H        LYS  22  39.310   4.476   2.152
   50    HZ1  LYS  22           HZ1      LYS  22  40.944   5.731  -4.561
   51    HZ2  LYS  22           HZ2      LYS  22  39.388   6.367  -4.350
   52    HZ3  LYS  22           HZ3      LYS  22  39.700   4.748  -3.978
   53    H    SER  23           H        SER  23  36.730   4.061   2.627
   54    HG   SER  23           HG       SER  23  35.319   2.470   1.571
   55    H    GLY  24           H        GLY  24  36.533   4.754   5.199
   56    H    SER  25           H        SER  25  37.891   4.863   7.356
   57    HG   SER  25           HG       SER  25  40.754   3.375   7.241
   58    H    SER  26           H        SER  26  38.205   5.774   9.228
   59    HG   SER  26           HG       SER  26  37.214   7.041  13.890
   60    H    LEU  27           H        LEU  27  39.544   4.870  13.488
   61    H    GLY  28           H        GLY  28  39.455   3.312  14.331
   62    H    ALA  29           H        ALA  29  38.753   1.338  12.282
   63    H    ILE  30           H        ILE  30  40.952   0.911  10.847
   64    H    SER  31           H        SER  31  42.596   0.160  12.768
   65    HG   SER  31           HG       SER  31  43.548   1.369  14.693
   66    H    LYS  32           H        LYS  32  41.496  -2.399  13.395
   67    HZ1  LYS  32           HZ1      LYS  32  35.463  -3.974  14.895
   68    HZ2  LYS  32           HZ2      LYS  32  35.206  -3.643  16.534
   69    HZ3  LYS  32           HZ3      LYS  32  35.669  -5.195  16.048
   70    H    ARG  33           H        ARG  33  42.145  -3.885  11.223
   71    HE   ARG  33           HE       ARG  33  40.798  -4.228   6.521
   72   HH11  ARG  33          1HH1      ARG  33  42.132  -7.433   5.528
   73   HH12  ARG  33          2HH1      ARG  33  40.584  -8.079   5.123
   74   HH21  ARG  33          1HH2      ARG  33  38.735  -5.187   6.014
   75   HH22  ARG  33          2HH2      ARG  33  38.645  -6.807   5.425
   76    H    LEU  34           H        LEU  34  44.859  -3.644  10.704
   77    H    ALA  35           H        ALA  35  47.645  -4.914  13.217
   78    H    VAL  36           H        VAL  36  49.887  -4.752  14.079
   79    H    ARG  38           H        ARG  38  52.682  -0.713  11.414
   80    HE   ARG  38           HE       ARG  38  48.224   2.420  10.098
   81   HH11  ARG  38          1HH1      ARG  38  47.415   1.754  13.550
   82   HH12  ARG  38          2HH1      ARG  38  46.637   3.275  13.787
   83   HH21  ARG  38          1HH2      ARG  38  47.085   4.445  10.468
   84   HH22  ARG  38          2HH2      ARG  38  46.501   4.833  12.040
   85    H    SER  39           H        SER  39  54.082   0.229   9.576
   86    HG   SER  39           HG       SER  39  57.389   1.091   9.726
   87    H    SER  40           H        SER  40  53.796  -0.174   6.774
   88    HG   SER  40           HG       SER  40  52.481  -2.552   4.752
   89    H    VAL  41           H        VAL  41  51.401   0.426   6.409
   90    H    GLN  42           H        GLN  42  51.298   3.169   6.908
   91   HE21  GLN  42          1HE2      GLN  42  48.727   5.538  10.562
   92   HE22  GLN  42          2HE2      GLN  42  49.901   4.278  10.381
   93    H    THR  43           H        THR  43  52.386   4.190   4.593
   94    HG1  THR  43           HG1      THR  43  54.458   4.365   4.291
   95    H    ILE  44           H        ILE  44  50.889   3.432   2.615
   96    H    VAL  45           H        VAL  45  48.441   4.609   3.234
   97    H    ARG  46           H        ARG  46  48.943   7.319   2.779
   98    HE   ARG  46           HE       ARG  46  52.619  10.140   3.682
   99   HH11  ARG  46          1HH1      ARG  46  50.863   9.847   6.820
  100   HH12  ARG  46          2HH1      ARG  46  51.991   8.729   7.489
  101   HH21  ARG  46          1HH2      ARG  46  54.114   8.631   4.639
  102   HH22  ARG  46          2HH2      ARG  46  53.876   8.057   6.248
  103    H    LYS  47           H        LYS  47  49.507   7.697   0.092
  104    HZ1  LYS  47           HZ1      LYS  47  54.386   5.020  -2.392
  105    HZ2  LYS  47           HZ2      LYS  47  55.715   6.056  -2.240
  106    HZ3  LYS  47           HZ3      LYS  47  54.845   6.004  -3.689
  107    H    TYR  48           H        TYR  48  47.354   6.693  -1.169
  108    HH   TYR  48           HH       TYR  48  48.883   1.615  -5.088
  109    H    LYS  49           H        LYS  49  45.470   8.394  -0.215
  110    HZ1  LYS  49           HZ1      LYS  49  43.519  12.876   5.322
  111    HZ2  LYS  49           HZ2      LYS  49  42.868  11.336   5.584
  112    HZ3  LYS  49           HZ3      LYS  49  41.894  12.713   5.759
  113    H    HIS  50           H        HIS  50  45.869  10.708  -1.511
  114    H    HIS  51           H        HIS  51  45.170   9.951  -4.048
  115    H    GLY  52           H        GLY  52  42.531   9.427  -3.772
  116    H    THR  53           H        THR  53  41.507  11.813  -3.208
  117    HG1  THR  53           HG1      THR  53  41.171  12.363  -1.111
  118    H    THR  54           H        THR  54  42.134  13.668  -4.842
  119    HG1  THR  54           HG1      THR  54  43.828  16.572  -4.542
  120    H    GLN  55           H        GLN  55  42.812  12.925  -7.336
  121   HE21  GLN  55          1HE2      GLN  55  48.194  12.609  -9.612
  122   HE22  GLN  55          2HE2      GLN  55  47.250  14.016  -9.252
  123    H    HIS  56           H        HIS  56  41.365  10.705  -8.506
  124    H    HIS  57           H        HIS  57  37.925   9.513 -11.346
  Start of MODEL    6
    1    H1   ALA   1           H1       ALA   1  59.736 -15.252   9.135
    2    H2   ALA   1           H2       ALA   1  61.305 -15.572   9.684
    3    H3   ALA   1           H3       ALA   1  60.552 -16.629   8.594
    4    H    SER   2           H        SER   2  61.433 -13.159   5.885
    5    HG   SER   2           HG       SER   2  60.653  -9.815   5.152
    6    H    MET   3           H        MET   3  61.472 -14.286   3.789
    7    H    GLY   4           H        GLY   4  59.433 -16.250   0.176
    8    H    LYS   5           H        LYS   5  56.721 -19.549  -0.214
    9    HZ1  LYS   5           HZ1      LYS   5  57.140 -25.280  -4.438
   10    HZ2  LYS   5           HZ2      LYS   5  56.518 -25.578  -2.893
   11    HZ3  LYS   5           HZ3      LYS   5  58.068 -26.124  -3.299
   12    H    SER   6           H        SER   6  55.101 -17.657  -0.690
   13    HG   SER   6           HG       SER   6  51.680 -17.405   0.046
   14    H    LYS   7           H        LYS   7  52.362 -16.356  -4.066
   15    HZ1  LYS   7           HZ1      LYS   7  53.886 -19.270 -10.216
   16    HZ2  LYS   7           HZ2      LYS   7  54.453 -17.866 -10.975
   17    HZ3  LYS   7           HZ3      LYS   7  52.895 -17.917 -10.308
   18    H    GLU   8           H        GLU   8  53.436 -12.265  -4.044
   19    H    ILE   9           H        ILE   9  49.006 -11.970  -3.893
   20    H    SER  10           H        SER  10  49.584 -11.505  -0.209
   21    HG   SER  10           HG       SER  10  51.329 -10.340   0.854
   22    H    GLN  11           H        GLN  11  49.637  -9.186  -1.455
   23   HE21  GLN  11          1HE2      GLN  11  50.545  -2.861  -2.329
   24   HE22  GLN  11          2HE2      GLN  11  49.546  -3.427  -3.616
   25    H    ASP  12           H        ASP  12  47.210  -9.006  -2.739
   26    H    LEU  13           H        LEU  13  45.501  -8.622  -0.845
   27    H    ARG  14           H        ARG  14  46.315  -6.275   0.042
   28    HE   ARG  14           HE       ARG  14  50.569  -4.769   3.327
   29   HH11  ARG  14          1HH1      ARG  14  51.264  -5.883  -0.049
   30   HH12  ARG  14          2HH1      ARG  14  52.103  -7.292   0.483
   31   HH21  ARG  14          1HH2      ARG  14  51.803  -6.607   3.951
   32   HH22  ARG  14          2HH2      ARG  14  52.414  -7.713   2.775
   33    H    LYS  15           H        LYS  15  45.442  -4.595  -1.957
   34    HZ1  LYS  15           HZ1      LYS  15  46.329  -7.129  -7.110
   35    HZ2  LYS  15           HZ2      LYS  15  47.625  -6.498  -7.991
   36    HZ3  LYS  15           HZ3      LYS  15  46.059  -5.921  -8.267
   37    H    ARG  16           H        ARG  16  42.751  -4.495  -1.586
   38    HE   ARG  16           HE       ARG  16  39.915  -7.301  -3.996
   39   HH11  ARG  16          1HH1      ARG  16  39.682  -9.710  -1.319
   40   HH12  ARG  16          2HH1      ARG  16  39.725 -11.068  -2.383
   41   HH21  ARG  16          1HH2      ARG  16  40.005  -9.177  -5.367
   42   HH22  ARG  16          2HH2      ARG  16  39.915 -10.765  -4.694
   43    H    ILE  17           H        ILE  17  42.600  -3.492   0.823
   44    H    VAL  18           H        VAL  18  43.494  -0.941   0.441
   45    H    ASP  19           H        ASP  19  41.397   0.195  -0.812
   46    H    LEU  20           H        LEU  20  39.608  -0.054   1.059
   47    H    TYR  21           H        TYR  21  40.428   1.915   2.843
   48    HH   TYR  21           HH       TYR  21  43.464   8.626   7.199
   49    H    LYS  22           H        LYS  22  39.195   4.377   1.863
   50    HZ1  LYS  22           HZ1      LYS  22  37.151  11.270  -2.553
   51    HZ2  LYS  22           HZ2      LYS  22  36.378   9.893  -3.151
   52    HZ3  LYS  22           HZ3      LYS  22  38.052   9.879  -2.916
   53    H    SER  23           H        SER  23  36.950   3.743   1.609
   54    HG   SER  23           HG       SER  23  35.260   1.534  -0.350
   55    H    GLY  24           H        GLY  24  35.828   3.345   4.297
   56    H    SER  25           H        SER  25  33.418   3.268   7.901
   57    HG   SER  25           HG       SER  25  35.597  -0.226  10.476
   58    H    SER  26           H        SER  26  37.057   2.156  10.666
   59    HG   SER  26           HG       SER  26  37.115   5.522  13.366
   60    H    LEU  27           H        LEU  27  40.505   4.845  10.471
   61    H    GLY  28           H        GLY  28  41.275   3.719  12.734
   62    H    ALA  29           H        ALA  29  39.850   1.393  12.862
   63    H    ILE  30           H        ILE  30  40.531  -0.036  10.893
   64    H    SER  31           H        SER  31  43.120  -0.406  11.296
   65    HG   SER  31           HG       SER  31  46.209   1.341  11.567
   66    H    LYS  32           H        LYS  32  43.094  -1.963  13.530
   67    HZ1  LYS  32           HZ1      LYS  32  41.106  -1.499  19.954
   68    HZ2  LYS  32           HZ2      LYS  32  40.623  -0.075  19.179
   69    HZ3  LYS  32           HZ3      LYS  32  41.803  -0.021  20.389
   70    H    ARG  33           H        ARG  33  42.082  -4.328  12.604
   71    HE   ARG  33           HE       ARG  33  38.699  -5.104   9.437
   72   HH11  ARG  33          1HH1      ARG  33  37.094  -4.665  12.640
   73   HH12  ARG  33          2HH1      ARG  33  36.516  -3.081  12.270
   74   HH21  ARG  33          1HH2      ARG  33  37.884  -2.941   9.009
   75   HH22  ARG  33          2HH2      ARG  33  36.944  -2.114  10.199
   76    H    LEU  34           H        LEU  34  43.916  -5.175  10.825
   77    H    ALA  35           H        ALA  35  45.726  -5.549  12.474
   78    H    VAL  36           H        VAL  36  49.129  -6.355  11.222
   79    H    ARG  38           H        ARG  38  51.914  -1.871   9.520
   80    HE   ARG  38           HE       ARG  38  54.904  -5.654   6.255
   81   HH11  ARG  38          1HH1      ARG  38  54.503  -4.508   2.847
   82   HH12  ARG  38          2HH1      ARG  38  54.947  -6.026   2.164
   83   HH21  ARG  38          1HH2      ARG  38  55.584  -7.632   5.273
   84   HH22  ARG  38          2HH2      ARG  38  55.601  -7.817   3.554
   85    H    SER  39           H        SER  39  54.898   0.423   7.240
   86    HG   SER  39           HG       SER  39  57.337   2.570   6.260
   87    H    SER  40           H        SER  40  54.210   0.531   4.963
   88    HG   SER  40           HG       SER  40  55.384  -1.033   2.139
   89    H    VAL  41           H        VAL  41  51.374   0.396   4.450
   90    H    GLN  42           H        GLN  42  50.717   2.672   5.467
   91   HE21  GLN  42          1HE2      GLN  42  46.984   3.324   8.576
   92   HE22  GLN  42          2HE2      GLN  42  48.307   2.304   8.127
   93    H    THR  43           H        THR  43  51.857   4.508   3.832
   94    HG1  THR  43           HG1      THR  43  53.815   5.135   3.857
   95    H    ILE  44           H        ILE  44  50.567   4.124   1.522
   96    H    VAL  45           H        VAL  45  47.985   4.782   2.186
   97    H    ARG  46           H        ARG  46  48.271   7.441   2.578
   98    HE   ARG  46           HE       ARG  46  51.291   9.071   6.523
   99   HH11  ARG  46          1HH1      ARG  46  49.083  11.898   6.160
  100   HH12  ARG  46          2HH1      ARG  46  48.880  12.110   7.859
  101   HH21  ARG  46          1HH2      ARG  46  51.018   9.429   8.797
  102   HH22  ARG  46          2HH2      ARG  46  49.940  10.646   9.375
  103    H    LYS  47           H        LYS  47  48.593   8.456   0.080
  104    HZ1  LYS  47           HZ1      LYS  47  53.522   6.502  -2.621
  105    HZ2  LYS  47           HZ2      LYS  47  54.794   7.603  -2.506
  106    HZ3  LYS  47           HZ3      LYS  47  53.857   7.545  -3.909
  107    H    TYR  48           H        TYR  48  46.319   7.869  -1.060
  108    HH   TYR  48           HH       TYR  48  38.447   5.249  -2.873
  109    H    LYS  49           H        LYS  49  44.654   9.495   0.342
  110    HZ1  LYS  49           HZ1      LYS  49  44.108  13.847   6.376
  111    HZ2  LYS  49           HZ2      LYS  49  43.375  12.384   6.812
  112    HZ3  LYS  49           HZ3      LYS  49  42.569  13.849   7.076
  113    H    HIS  50           H        HIS  50  45.462  11.884  -0.411
  114    H    HIS  51           H        HIS  51  44.541  11.779  -2.908
  115    H    GLY  52           H        GLY  52  41.983  12.537  -2.458
  116    H    THR  53           H        THR  53  41.921  15.048  -2.287
  117    HG1  THR  53           HG1      THR  53  42.440  17.318   0.196
  118    H    THR  54           H        THR  54  43.206  16.176  -4.175
  119    HG1  THR  54           HG1      THR  54  43.549  19.293  -4.426
  120    H    GLN  55           H        GLN  55  42.196  15.617  -7.860
  121   HE21  GLN  55          1HE2      GLN  55  40.529   9.547  -9.351
  122   HE22  GLN  55          2HE2      GLN  55  41.797   9.867  -8.219
  123    H    HIS  56           H        HIS  56  43.120  15.766 -10.124
  124    H    HIS  57           H        HIS  57  46.439  17.264 -12.588
  Start of MODEL    7
    1    H1   ALA   1           H1       ALA   1  58.219  -3.782 -20.119
    2    H2   ALA   1           H2       ALA   1  57.027  -3.996 -21.304
    3    H3   ALA   1           H3       ALA   1  57.887  -5.332 -20.715
    4    H    SER   2           H        SER   2  55.614  -5.158 -17.044
    5    HG   SER   2           HG       SER   2  56.479  -5.486 -13.558
    6    H    MET   3           H        MET   3  57.646  -9.159 -17.002
    7    H    GLY   4           H        GLY   4  58.166 -10.527 -15.906
    8    H    LYS   5           H        LYS   5  58.957 -10.947 -12.907
    9    HZ1  LYS   5           HZ1      LYS   5  59.431  -9.723  -5.680
   10    HZ2  LYS   5           HZ2      LYS   5  58.515 -10.806  -4.759
   11    HZ3  LYS   5           HZ3      LYS   5  58.130  -9.161  -4.760
   12    H    SER   6           H        SER   6  54.928 -10.813 -12.195
   13    HG   SER   6           HG       SER   6  52.916  -7.866 -14.820
   14    H    LYS   7           H        LYS   7  53.102  -9.902 -10.674
   15    HZ1  LYS   7           HZ1      LYS   7  50.787  -2.383 -10.985
   16    HZ2  LYS   7           HZ2      LYS   7  51.801  -3.195  -9.898
   17    HZ3  LYS   7           HZ3      LYS   7  50.164  -2.987  -9.530
   18    H    GLU   8           H        GLU   8  52.354  -7.521  -7.012
   19    H    ILE   9           H        ILE   9  51.420 -10.756  -3.912
   20    H    SER  10           H        SER  10  50.404  -9.538  -2.093
   21    HG   SER  10           HG       SER  10  51.810  -7.083  -0.219
   22    H    GLN  11           H        GLN  11  49.133  -7.230  -3.289
   23   HE21  GLN  11          1HE2      GLN  11  48.907  -2.378  -8.146
   24   HE22  GLN  11          2HE2      GLN  11  48.166  -1.844  -6.675
   25    H    ASP  12           H        ASP  12  46.293  -7.516  -3.700
   26    H    LEU  13           H        LEU  13  45.227  -7.723  -1.302
   27    H    ARG  14           H        ARG  14  46.031  -5.452  -0.155
   28    HE   ARG  14           HE       ARG  14  49.629  -4.883   3.144
   29   HH11  ARG  14          1HH1      ARG  14  51.983  -3.218   0.977
   30   HH12  ARG  14          2HH1      ARG  14  53.360  -3.766   1.863
   31   HH21  ARG  14          1HH2      ARG  14  51.527  -5.582   4.298
   32   HH22  ARG  14          2HH2      ARG  14  53.099  -5.110   3.766
   33    H    LYS  15           H        LYS  15  44.629  -3.664  -1.707
   34    HZ1  LYS  15           HZ1      LYS  15  44.355  -1.374  -8.185
   35    HZ2  LYS  15           HZ2      LYS  15  45.533  -2.586  -8.087
   36    HZ3  LYS  15           HZ3      LYS  15  45.984  -0.991  -8.425
   37    H    ARG  16           H        ARG  16  42.068  -4.051  -0.874
   38    HE   ARG  16           HE       ARG  16  40.232  -8.143  -2.677
   39   HH11  ARG  16          1HH1      ARG  16  37.008  -6.634  -2.098
   40   HH12  ARG  16          2HH1      ARG  16  36.451  -6.944  -3.702
   41   HH21  ARG  16          1HH2      ARG  16  39.469  -8.494  -4.793
   42   HH22  ARG  16          2HH2      ARG  16  37.863  -8.051  -5.255
   43    H    ILE  17           H        ILE  17  42.149  -3.111   1.588
   44    H    VAL  18           H        VAL  18  42.669  -0.538   1.260
   45    H    ASP  19           H        ASP  19  40.329   0.182   0.220
   46    H    LEU  20           H        LEU  20  38.736   0.059   2.320
   47    H    TYR  21           H        TYR  21  39.747   2.032   3.775
   48    HH   TYR  21           HH       TYR  21  43.499   8.857   7.374
   49    H    LYS  22           H        LYS  22  39.034   4.276   2.315
   50    HZ1  LYS  22           HZ1      LYS  22  41.371   6.045  -4.065
   51    HZ2  LYS  22           HZ2      LYS  22  40.469   7.485  -4.029
   52    HZ3  LYS  22           HZ3      LYS  22  39.698   5.995  -3.848
   53    H    SER  23           H        SER  23  36.425   4.047   2.719
   54    HG   SER  23           HG       SER  23  35.004   2.593   1.551
   55    H    GLY  24           H        GLY  24  36.260   5.254   5.166
   56    H    SER  25           H        SER  25  35.819   3.230   6.660
   57    HG   SER  25           HG       SER  25  36.244  -0.540   9.057
   58    H    SER  26           H        SER  26  37.936   4.414   9.691
   59    HG   SER  26           HG       SER  26  39.368   7.240   8.121
   60    H    LEU  27           H        LEU  27  40.138   4.773  11.497
   61    H    GLY  28           H        GLY  28  39.099   2.740  12.336
   62    H    ALA  29           H        ALA  29  39.920   0.809  10.803
   63    H    ILE  30           H        ILE  30  42.012   0.537   9.819
   64    H    SER  31           H        SER  31  43.536   0.374  12.221
   65    HG   SER  31           HG       SER  31  44.478   2.173  13.875
   66    H    LYS  32           H        LYS  32  42.412  -1.876  13.240
   67    HZ1  LYS  32           HZ1      LYS  32  36.601  -2.355  16.045
   68    HZ2  LYS  32           HZ2      LYS  32  36.584  -1.324  17.387
   69    HZ3  LYS  32           HZ3      LYS  32  36.792  -2.987  17.602
   70    H    ARG  33           H        ARG  33  42.213  -3.987  11.707
   71    HE   ARG  33           HE       ARG  33  41.778  -8.099   6.649
   72   HH11  ARG  33          1HH1      ARG  33  39.724  -5.280   5.702
   73   HH12  ARG  33          2HH1      ARG  33  39.194  -6.011   4.232
   74   HH21  ARG  33          1HH2      ARG  33  41.013  -9.030   4.659
   75   HH22  ARG  33          2HH2      ARG  33  39.973  -8.143   3.609
   76    H    LEU  34           H        LEU  34  44.691  -4.080  10.458
   77    H    ALA  35           H        ALA  35  46.596  -3.221  11.757
   78    H    VAL  36           H        VAL  36  49.732  -5.406  12.419
   79    H    ARG  38           H        ARG  38  51.779  -1.371  10.537
   80    HE   ARG  38           HE       ARG  38  48.472   4.163  11.569
   81   HH11  ARG  38          1HH1      ARG  38  48.047   2.720  14.840
   82   HH12  ARG  38          2HH1      ARG  38  47.229   4.101  15.475
   83   HH21  ARG  38          1HH2      ARG  38  47.322   5.980  12.461
   84   HH22  ARG  38          2HH2      ARG  38  46.790   5.964  14.101
   85    H    SER  39           H        SER  39  53.380   0.483   9.499
   86    HG   SER  39           HG       SER  39  56.416   1.969  10.138
   87    H    SER  40           H        SER  40  53.632  -0.033   6.749
   88    HG   SER  40           HG       SER  40  52.978  -2.637   4.625
   89    H    VAL  41           H        VAL  41  51.205   0.276   5.984
   90    H    GLN  42           H        GLN  42  50.910   2.916   6.473
   91   HE21  GLN  42          1HE2      GLN  42  51.149   6.109  11.593
   92   HE22  GLN  42          2HE2      GLN  42  49.713   5.448  10.888
   93    H    THR  43           H        THR  43  52.319   4.042   4.469
   94    HG1  THR  43           HG1      THR  43  55.339   4.018   3.538
   95    H    ILE  44           H        ILE  44  50.874   3.386   2.302
   96    H    VAL  45           H        VAL  45  48.592   4.650   2.800
   97    H    ARG  46           H        ARG  46  49.306   7.294   2.492
   98    HE   ARG  46           HE       ARG  46  53.417   9.133   3.236
   99   HH11  ARG  46          1HH1      ARG  46  51.746   9.485   6.415
  100   HH12  ARG  46          2HH1      ARG  46  52.599   8.176   7.146
  101   HH21  ARG  46          1HH2      ARG  46  54.494   7.320   4.278
  102   HH22  ARG  46          2HH2      ARG  46  54.188   6.969   5.940
  103    H    LYS  47           H        LYS  47  49.471   7.451  -0.257
  104    HZ1  LYS  47           HZ1      LYS  47  53.963   3.811  -2.754
  105    HZ2  LYS  47           HZ2      LYS  47  54.622   4.568  -4.117
  106    HZ3  LYS  47           HZ3      LYS  47  53.042   3.965  -4.165
  107    H    TYR  48           H        TYR  48  47.070   6.903  -0.992
  108    HH   TYR  48           HH       TYR  48  46.023   1.705  -5.390
  109    H    LYS  49           H        LYS  49  45.945   9.223  -0.110
  110    HZ1  LYS  49           HZ1      LYS  49  47.566  11.524   5.570
  111    HZ2  LYS  49           HZ2      LYS  49  46.506  11.032   6.793
  112    HZ3  LYS  49           HZ3      LYS  49  46.222  12.477   5.959
  113    H    HIS  50           H        HIS  50  46.301  11.012  -1.850
  114    H    HIS  51           H        HIS  51  45.047   9.903  -3.887
  115    H    GLY  52           H        GLY  52  42.573  10.353  -2.917
  116    H    THR  53           H        THR  53  41.920  12.742  -3.441
  117    HG1  THR  53           HG1      THR  53  42.379  14.331  -2.041
  118    H    THR  54           H        THR  54  42.204  13.296  -5.938
  119    HG1  THR  54           HG1      THR  54  42.091  16.126  -6.991
  120    H    GLN  55           H        GLN  55  39.844  11.779  -8.648
  121   HE21  GLN  55          1HE2      GLN  55  42.672   5.813  -8.797
  122   HE22  GLN  55          2HE2      GLN  55  42.182   6.449 -10.330
  123    H    HIS  56           H        HIS  56  43.174   9.032 -10.132
  124    H    HIS  57           H        HIS  57  42.811   9.136 -14.569
  Start of MODEL    8
    1    H1   ALA   1           H1       ALA   1  59.555  -2.729 -19.038
    2    H2   ALA   1           H2       ALA   1  59.607  -4.333 -19.590
    3    H3   ALA   1           H3       ALA   1  60.194  -3.952 -18.051
    4    H    SER   2           H        SER   2  56.401  -4.663 -16.407
    5    HG   SER   2           HG       SER   2  55.520  -6.971 -12.760
    6    H    MET   3           H        MET   3  58.285  -8.581 -16.310
    7    H    GLY   4           H        GLY   4  58.679 -10.117 -15.424
    8    H    LYS   5           H        LYS   5  58.904 -11.110 -12.524
    9    HZ1  LYS   5           HZ1      LYS   5  56.212 -12.053  -4.483
   10    HZ2  LYS   5           HZ2      LYS   5  56.586 -10.452  -4.893
   11    HZ3  LYS   5           HZ3      LYS   5  57.724 -11.680  -5.150
   12    H    SER   6           H        SER   6  54.837 -11.617 -12.480
   13    HG   SER   6           HG       SER   6  53.209 -10.863 -15.533
   14    H    LYS   7           H        LYS   7  52.903 -10.625 -10.686
   15    HZ1  LYS   7           HZ1      LYS   7  45.762  -5.829  -8.996
   16    HZ2  LYS   7           HZ2      LYS   7  45.521  -7.386  -8.391
   17    HZ3  LYS   7           HZ3      LYS   7  45.988  -7.164 -10.007
   18    H    GLU   8           H        GLU   8  52.056  -7.850  -7.400
   19    H    ILE   9           H        ILE   9  51.424 -10.714  -3.869
   20    H    SER  10           H        SER  10  50.467  -9.418  -2.153
   21    HG   SER  10           HG       SER  10  51.999  -6.865  -0.734
   22    H    GLN  11           H        GLN  11  49.218  -7.079  -3.474
   23   HE21  GLN  11          1HE2      GLN  11  51.340  -2.415  -3.269
   24   HE22  GLN  11          2HE2      GLN  11  51.747  -4.073  -3.567
   25    H    ASP  12           H        ASP  12  46.273  -7.419  -4.028
   26    H    LEU  13           H        LEU  13  45.163  -7.655  -1.620
   27    H    ARG  14           H        ARG  14  45.906  -5.514  -0.381
   28    HE   ARG  14           HE       ARG  14  49.591  -4.676   3.160
   29   HH11  ARG  14          1HH1      ARG  14  51.872  -3.249   0.753
   30   HH12  ARG  14          2HH1      ARG  14  53.270  -3.605   1.698
   31   HH21  ARG  14          1HH2      ARG  14  51.517  -5.149   4.370
   32   HH22  ARG  14          2HH2      ARG  14  53.067  -4.682   3.773
   33    H    LYS  15           H        LYS  15  44.623  -3.663  -1.838
   34    HZ1  LYS  15           HZ1      LYS  15  45.409  -0.627  -7.981
   35    HZ2  LYS  15           HZ2      LYS  15  46.164  -2.140  -7.912
   36    HZ3  LYS  15           HZ3      LYS  15  47.096  -0.727  -7.916
   37    H    ARG  16           H        ARG  16  42.056  -4.031  -1.051
   38    HE   ARG  16           HE       ARG  16  39.199  -7.381  -3.006
   39   HH11  ARG  16          1HH1      ARG  16  38.493  -9.398  -0.095
   40   HH12  ARG  16          2HH1      ARG  16  38.105 -10.801  -1.021
   41   HH21  ARG  16          1HH2      ARG  16  38.728  -9.316  -4.188
   42   HH22  ARG  16          2HH2      ARG  16  38.246 -10.758  -3.370
   43    H    ILE  17           H        ILE  17  42.124  -3.170   1.450
   44    H    VAL  18           H        VAL  18  42.691  -0.599   1.164
   45    H    ASP  19           H        ASP  19  40.391   0.210   0.062
   46    H    LEU  20           H        LEU  20  38.781   0.073   2.173
   47    H    TYR  21           H        TYR  21  39.785   1.989   3.656
   48    HH   TYR  21           HH       TYR  21  43.815   8.227   7.890
   49    H    LYS  22           H        LYS  22  39.111   4.238   2.286
   50    HZ1  LYS  22           HZ1      LYS  22  39.654   4.837  -3.816
   51    HZ2  LYS  22           HZ2      LYS  22  41.325   4.657  -3.977
   52    HZ3  LYS  22           HZ3      LYS  22  40.593   6.144  -4.329
   53    H    SER  23           H        SER  23  36.456   4.032   2.689
   54    HG   SER  23           HG       SER  23  33.800   2.048   1.668
   55    H    GLY  24           H        GLY  24  36.322   5.032   5.210
   56    H    SER  25           H        SER  25  35.854   3.120   6.621
   57    HG   SER  25           HG       SER  25  34.327   0.078   7.927
   58    H    SER  26           H        SER  26  37.936   4.300   9.567
   59    HG   SER  26           HG       SER  26  39.572   7.033   7.715
   60    H    LEU  27           H        LEU  27  40.416   4.857  11.301
   61    H    GLY  28           H        GLY  28  39.330   2.921  12.403
   62    H    ALA  29           H        ALA  29  39.847   0.824  10.915
   63    H    ILE  30           H        ILE  30  41.980   0.435   9.997
   64    H    SER  31           H        SER  31  43.542   0.344  12.306
   65    HG   SER  31           HG       SER  31  44.929   2.217  14.906
   66    H    LYS  32           H        LYS  32  42.483  -1.893  13.408
   67    HZ1  LYS  32           HZ1      LYS  32  37.753  -1.951  18.451
   68    HZ2  LYS  32           HZ2      LYS  32  37.620  -0.739  17.275
   69    HZ3  LYS  32           HZ3      LYS  32  38.193  -0.360  18.820
   70    H    ARG  33           H        ARG  33  42.353  -4.016  11.918
   71    HE   ARG  33           HE       ARG  33  41.042  -7.387   8.048
   72   HH11  ARG  33          1HH1      ARG  33  39.070  -4.710   6.684
   73   HH12  ARG  33          2HH1      ARG  33  39.272  -5.219   5.049
   74   HH21  ARG  33          1HH2      ARG  33  41.340  -8.005   5.804
   75   HH22  ARG  33          2HH2      ARG  33  40.609  -7.084   4.541
   76    H    LEU  34           H        LEU  34  44.749  -4.179  10.566
   77    H    ALA  35           H        ALA  35  46.601  -3.271  12.009
   78    H    VAL  36           H        VAL  36  49.890  -5.271  12.693
   79    H    ARG  38           H        ARG  38  51.538  -1.107  10.753
   80    HE   ARG  38           HE       ARG  38  48.308   2.934  11.845
   81   HH11  ARG  38          1HH1      ARG  38  47.927   2.137  15.339
   82   HH12  ARG  38          2HH1      ARG  38  47.460   3.739  15.775
   83   HH21  ARG  38          1HH2      ARG  38  47.808   5.103  12.510
   84   HH22  ARG  38          2HH2      ARG  38  47.458   5.457  14.163
   85    H    SER  39           H        SER  39  53.168   0.682   9.671
   86    HG   SER  39           HG       SER  39  56.157   2.248  10.439
   87    H    SER  40           H        SER  40  53.594   0.088   7.054
   88    HG   SER  40           HG       SER  40  54.757  -1.937   5.964
   89    H    VAL  41           H        VAL  41  51.133   0.270   6.113
   90    H    GLN  42           H        GLN  42  50.651   2.951   6.525
   91   HE21  GLN  42          1HE2      GLN  42  46.120   5.074   7.819
   92   HE22  GLN  42          2HE2      GLN  42  47.247   3.883   8.374
   93    H    THR  43           H        THR  43  52.198   4.000   4.501
   94    HG1  THR  43           HG1      THR  43  54.297   4.137   4.545
   95    H    ILE  44           H        ILE  44  50.889   3.461   2.278
   96    H    VAL  45           H        VAL  45  48.682   4.566   2.625
   97    H    ARG  46           H        ARG  46  49.316   7.309   2.406
   98    HE   ARG  46           HE       ARG  46  53.240  10.076   2.285
   99   HH11  ARG  46          1HH1      ARG  46  52.626   9.240   5.738
  100   HH12  ARG  46          2HH1      ARG  46  53.887   8.064   5.799
  101   HH21  ARG  46          1HH2      ARG  46  54.919   8.504   2.421
  102   HH22  ARG  46          2HH2      ARG  46  55.242   7.674   3.900
  103    H    LYS  47           H        LYS  47  49.505   7.619  -0.323
  104    HZ1  LYS  47           HZ1      LYS  47  54.361   4.926  -3.305
  105    HZ2  LYS  47           HZ2      LYS  47  55.433   6.073  -3.933
  106    HZ3  LYS  47           HZ3      LYS  47  54.070   5.617  -4.821
  107    H    TYR  48           H        TYR  48  47.166   6.918  -1.126
  108    HH   TYR  48           HH       TYR  48  45.461   2.433  -6.469
  109    H    LYS  49           H        LYS  49  45.874   9.095  -0.145
  110    HZ1  LYS  49           HZ1      LYS  49  44.997  11.840   6.298
  111    HZ2  LYS  49           HZ2      LYS  49  46.582  11.359   5.941
  112    HZ3  LYS  49           HZ3      LYS  49  45.607  10.400   6.942
  113    H    HIS  50           H        HIS  50  46.232  11.017  -1.762
  114    H    HIS  51           H        HIS  51  45.039  10.005  -3.884
  115    H    GLY  52           H        GLY  52  42.540  10.309  -2.942
  116    H    THR  53           H        THR  53  41.911  12.730  -3.416
  117    HG1  THR  53           HG1      THR  53  42.945  15.460  -2.074
  118    H    THR  54           H        THR  54  42.177  13.405  -5.934
  119    HG1  THR  54           HG1      THR  54  41.781  16.950  -8.129
  120    H    GLN  55           H        GLN  55  40.047  11.669  -8.582
  121   HE21  GLN  55          1HE2      GLN  55  43.794   6.325  -8.876
  122   HE22  GLN  55          2HE2      GLN  55  43.226   6.976 -10.374
  123    H    HIS  56           H        HIS  56  43.729   9.568 -10.201
  124    H    HIS  57           H        HIS  57  42.900   9.666 -14.559