*HEADER    ANTIMICROBIAL PROTEIN                   20-SEP-17   6B35              
*TITLE     NMR ENSEMBLE OF TYROCIDINE A ANALOGUE AC3.28                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: TYROCIDINE A ANALOGUE D-PHE-BE2-PHE-D-PHE-ASN-LYS-TYR-VAL- 
*COMPND   3 ORN-LEU;                                                             
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS;                           
*SOURCE   4 ORGANISM_TAXID: 1393;                                                
*SOURCE   5 OTHER_DETAILS: SYNTHETIC ANALOGUE OF TYROCIDINE A. SEQUENCE IS       
*SOURCE   6 ALTERED AT 2 POSITIONS RELATIVE TO NATURAL PRODUCT.                  
*KEYWDS    TYROCIDINE A ANTIMICROBIAL PEPTIDE AMP CYCLIC PEPTIDE 2-AMINOBENZOIC  
*KEYWDS   2 ACID 2-ABZ ANTHRANILIC ACID, ANTIMICROBIAL PROTEIN                   
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    8                                                                     
*AUTHOR    A.J.CAMERON,P.J.B.EWDARDS,E.HARJES,V.SAROJINI                         
*REVDAT   2   15-NOV-23 6B35    1                                                
*REVDAT   1   06-DEC-17 6B35    0                                                
# Restraints file 1: ensemble.tbl
assign ( resid 9 and name HN
	 )
       ( resid 8 and name HA
	 ) 2.3 0.5 0.5 volume=4903186.000 peak=2 ppm1=7.961 ppm2=4.110

assign ( resid 8 and name HN
	 )
       ( resid 8 and name HA
	 ) 2.9 0.6 0.6 volume=1227286.000 peak=3 ppm1=7.575 ppm2=4.114

assign ( resid 7 and name HB1
	 )
       ( resid 7 and name HA
	 ) 2.4 0.5 0.5 volume=3428384.000 peak=4 ppm1=3.071 ppm2=4.385

assign ( resid 7 and name HB2
	 )
       ( resid 7 and name HA
	 ) 2.9 0.6 0.6 volume=1155052.000 peak=5 ppm1=2.839 ppm2=4.379

assign ( resid 8 and name HN
	 )
       ( resid 7 and name HA
	 ) 3.1 0.6 0.6 volume=858302.000 peak=6 ppm1=7.574 ppm2=4.385

assign ( resid 7 and name HN
	 )
       ( resid 6 and name HA
	 ) 3.0 0.6 0.6 volume=985998.000 peak=7 ppm1=7.946 ppm2=3.863

assign ( resid 6 and name HN
	 )
       ( resid 6 and name HA
	 ) 2.7 0.5 0.5 volume=2039522.000 peak=8 ppm1=7.919 ppm2=3.861

assign ( resid 5 and name HA
	 )
       ( resid 6 and name HN
	 ) 2.4 0.5 0.5 volume=3391552.000 peak=9 ppm1=4.638 ppm2=7.920

assign ( resid 5 and name HA
	 )
       ( resid 5 and name HN
	 ) 2.9 0.6 0.6 volume=1140856.000 peak=10 ppm1=4.627 ppm2=8.335

assign ( resid 1 and name HN
	 )
       ( resid 1 and name HA
	 ) 2.9 0.6 0.6 volume=1294344.000 peak=12 ppm1=7.985 ppm2=4.813

assign ( resid 1 and name HN
	 )
       ( resid 10 and name HA
	 ) 2.3 0.5 0.5 volume=4879244.000 peak=13 ppm1=7.986 ppm2=4.463

assign ( resid 1 and name HB1
	 )
       ( resid 1 and name HN
	 ) 2.5 0.5 0.5 volume=3091294.000 peak=15 ppm1=2.939 ppm2=7.985

assign ( resid 10 and name HB1
	 or resid 10 and name HB2
	 )
       ( resid 1 and name HN
	 ) 2.9 0.6 0.6 volume=1135016.000 peak=17 ppm1=1.216 ppm2=7.988

assign ( resid 1 and name HN
	 )
       ( resid 2 and name H
	 ) 3.4 0.7 0.7 volume=431082.000 peak=18 ppm1=7.984 ppm2=10.525

assign ( resid 1 and name HA
	 )
       ( resid 2 and name H
	 ) 3.0 0.6 0.6 volume=515044.000 peak=21 ppm1=4.815 ppm2=10.524

assign ( resid 1 and name HB2
	 )
       ( resid 2 and name H
	 ) 3.9 0.8 0.8 volume=216522.000 peak=22 ppm1=3.319 ppm2=10.522

assign ( resid 2 and name H
	 )
       ( resid 1 and name HB1
	 ) 3.8 0.8 0.8 volume=221508.000 peak=23 ppm1=10.525 ppm2=2.938

assign ( resid 1 and name HB1
	 or resid 4 and name HB2
	 )
       ( resid 2 and name H
	 ) 4.3 0.9 0.9 volume=119304.000 peak=24 ppm1=2.937 ppm2=10.526

assign ( resid 8 and name HN
	 )
       ( resid 7 and name HB1
	 ) 3.6 0.7 0.7 volume=334110.000 peak=26 ppm1=7.574 ppm2=3.072

assign ( resid 7 and name HB2
	 )
       ( resid 8 and name HN
	 ) 3.0 0.6 0.6 volume=916942.000 peak=27 ppm1=2.830 ppm2=7.574

assign ( resid 8 and name HN
	 )
       ( resid 8 and name HG2#
	 or resid 8 and name HG1#
	 ) 2.8 0.6 0.6 volume=1313552.000 peak=32 ppm1=7.574 ppm2=0.790

assign ( resid 8 and name HB
	 )
       ( resid 8 and name HN
	 ) 2.9 0.6 0.6 volume=1307178.000 peak=33 ppm1=1.934 ppm2=7.577

assign ( resid 5 and name HN
	 )
       ( resid 4 and name HB1
	 ) 3.2 0.6 0.6 volume=683268.000 peak=34 ppm1=8.329 ppm2=2.918

assign ( resid 5 and name HN
	 )
       ( resid 5 and name HB1
	 ) 3.7 0.7 0.7 volume=298712.000 peak=35 ppm1=8.332 ppm2=2.780

assign ( resid 5 and name HN
	 )
       ( resid 5 and name HB2
	 ) 3.3 0.7 0.7 volume=606528.000 peak=36 ppm1=8.330 ppm2=2.545

assign ( resid 10 and name HN
	 )
       ( resid 10 and name HB1
	 or resid 10 and name HB2
	 ) 2.6 0.5 0.5 volume=2163700.000 peak=38 ppm1=7.477 ppm2=1.219

assign ( resid 5 and name HN
	 )
       ( resid 8 and name HB
	 ) 4.5 0.9 0.9 volume=88028.000 peak=39 ppm1=8.331 ppm2=1.943

assign ( resid 5 and name HN
	 )
       ( resid 9 and name HA
	 ) 4.0 0.8 0.8 volume=169932.000 peak=40 ppm1=8.329 ppm2=4.450

assign ( resid 10 and name HN
	 )
       ( resid 10 and name HA
	 ) 2.4 0.5 0.5 volume=4180560.000 peak=41 ppm1=7.479 ppm2=4.459

assign ( resid 4 and name HA
	 )
       ( resid 10 and name HN
	 ) 3.5 0.7 0.7 volume=417724.000 peak=42 ppm1=4.900 ppm2=7.479

assign ( resid 7 and name HD#
	 )
       ( resid 7 and name HB2
	 ) 2.4 0.5 0.5 volume=3656996.000 peak=44 ppm1=7.040 ppm2=2.835

assign ( resid 7 and name HB1
	 )
       ( resid 7 and name HD#
	 ) 2.5 0.5 0.5 volume=2001062.000 peak=47 ppm1=3.075 ppm2=7.039

assign ( resid 5 and name HD22
	 )
       ( resid 8 and name HG2#
	 or resid 8 and name HG1#
	 ) 3.6 0.7 0.7 volume=325096.000 peak=49 ppm1=6.629 ppm2=0.791

assign ( resid 5 and name HD22
	 )
       ( resid 5 and name HB2
	 ) 4.1 0.8 0.8 volume=162536.000 peak=50 ppm1=6.628 ppm2=2.546

assign ( resid 5 and name HN
	 )
       ( resid 4 and name HA
	 ) 2.4 0.5 0.5 volume=2891980.000 peak=51 ppm1=8.333 ppm2=4.897

assign ( resid 4 and name HA
	 )
       ( resid 4 and name HN
	 ) 2.8 0.6 0.6 volume=919118.000 peak=53 ppm1=4.900 ppm2=7.951

assign ( resid 3 and name HA
	 )
       ( resid 4 and name HN
	 ) 2.3 0.5 0.5 volume=4848864.000 peak=56 ppm1=4.701 ppm2=7.949

assign ( resid 4 and name HA
	 )
       ( resid 9 and name HA
	 ) 3.0 0.6 0.6 volume=1048788.000 peak=58 ppm1=4.898 ppm2=4.447

assign ( resid 1 and name HB2
	 )
       ( resid 1 and name HA
	 ) 2.6 0.5 0.5 volume=1448132.000 peak=59 ppm1=3.324 ppm2=4.820

assign ( resid 4 and name HA
	 )
       ( resid 4 and name HB2
	 or resid 4 and name HB1
	 ) 2.4 0.5 0.5 volume=3559812.000 peak=61 ppm1=4.898 ppm2=2.923

assign ( resid 5 and name HB1
	 )
       ( resid 5 and name HA
	 ) 2.6 0.5 0.5 volume=2267408.000 peak=64 ppm1=2.769 ppm2=4.637

assign ( resid 5 and name HA
	 )
       ( resid 5 and name HB2
	 ) 2.5 0.5 0.5 volume=2954682.000 peak=66 ppm1=4.638 ppm2=2.547

assign ( resid 8 and name HB
	 )
       ( resid 8 and name HA
	 ) 2.7 0.5 0.5 volume=1969190.000 peak=67 ppm1=1.931 ppm2=4.111

assign ( resid 9 and name HB1
	 )
       ( resid 9 and name HA
	 ) 2.8 0.6 0.6 volume=1637178.000 peak=68 ppm1=1.782 ppm2=4.454

assign ( resid 9 and name HB2
	 )
       ( resid 9 and name HA
	 ) 3.0 0.6 0.6 volume=1075826.000 peak=69 ppm1=1.681 ppm2=4.452

assign ( resid 9 and name HG2
	 or resid 9 and name HG1
	 )
       ( resid 9 and name HA
	 ) 2.8 0.6 0.6 volume=1567608.000 peak=70 ppm1=1.561 ppm2=4.455

assign ( resid 10 and name HB1
	 or resid 10 and name HB2
	 )
       ( resid 10 and name HA
	 ) 2.3 0.5 0.5 volume=5026326.000 peak=71 ppm1=1.220 ppm2=4.466

assign ( resid 10 and name HD1#
	 )
       ( resid 10 and name HA
	 ) 2.5 0.5 0.5 volume=2735600.000 peak=72 ppm1=0.797 ppm2=4.464

assign ( resid 10 and name HD2#
	 )
       ( resid 10 and name HA
	 ) 2.9 0.6 0.6 volume=1309090.000 peak=73 ppm1=0.745 ppm2=4.466

assign ( resid 8 and name HG2#
	 or resid 8 and name HG1#
	 )
       ( resid 8 and name HA
	 ) 2.4 0.5 0.5 volume=4018462.000 peak=74 ppm1=0.796 ppm2=4.110

assign ( resid 1 and name HB1
	 )
       ( resid 1 and name HB2
	 ) 1.8 0.1 0.4 volume=21548916.000 peak=76 ppm1=2.949 ppm2=3.316

assign ( resid 5 and name HB1
	 )
       ( resid 5 and name HB2
	 ) 2.0 0.3 0.4 volume=9168116.000 peak=78 ppm1=2.786 ppm2=2.542

assign ( resid 1 and name HN
	 )
       ( resid 1 and name HB2
	 ) 3.5 0.7 0.7 volume=381134.000 peak=79 ppm1=7.986 ppm2=3.321

assign ( resid 5 and name HD21
	 )
       ( resid 5 and name HD22
	 ) 2.6 0.5 0.5 volume=2133158.000 peak=83 ppm1=7.252 ppm2=6.622

assign ( resid 7 and name HD#
	 )
       ( resid 7 and name HA
	 ) 2.5 0.5 0.5 volume=3189722.000 peak=84 ppm1=7.040 ppm2=4.386

assign ( resid 5 and name HB2
	 )
       ( resid 5 and name HD21
	 ) 2.8 0.6 0.6 volume=1145826.000 peak=85 ppm1=2.543 ppm2=7.254

assign ( resid 9 and name HB2
	 )
       ( resid 10 and name HN
	 ) 3.7 0.7 0.7 volume=288090.000 peak=88 ppm1=1.681 ppm2=7.483

assign ( resid 9 and name HB1
	 )
       ( resid 10 and name HN
	 ) 3.6 0.7 0.7 volume=269390.000 peak=89 ppm1=1.785 ppm2=7.484

assign ( resid 9 and name HG2
	 or resid 9 and name HG1
	 )
       ( resid 9 and name HE#
	 ) 3.2 0.6 0.6 volume=682938.000 peak=91 ppm1=1.561 ppm2=7.295

assign ( resid 8 and name HN
	 )
       ( resid 5 and name HN
	 ) 4.0 0.8 0.8 volume=130746.000 peak=93 ppm1=7.572 ppm2=8.332

!dihed
!dyhed

assign (resid    2 and name C    ) (resid    3 and name N    )
       (resid    3 and name CA   ) (resid    3 and name C    )    1.0 -120   35 2


assign (resid    3 and name C    ) (resid    4 and name N    )
       (resid    4 and name CA   ) (resid    4 and name C    )    1.0 -120   35.0 2

assign (resid    4 and name C    ) (resid    5 and name N    )
       (resid    5 and name CA   ) (resid    5 and name C    )    1.0 -120  35.0 2

assign (resid    5 and name C    ) (resid    6 and name N    )
       (resid    6 and name CA   ) (resid    6 and name C    )    1.0  -60   20.0 2


assign (resid    7 and name C    ) (resid    8 and name N    )
       (resid    8 and name CA   ) (resid    8 and name C    )    1.0  -120  25.0 2
       
     
 assign (resid    9 and name C    ) (resid    10 and name N    )
       (resid    10 and name CA   ) (resid    10 and name C    )    1.0  -120  25.0 2  
 
 
 assign (resid    10 and name C    ) (resid    10 and name N    )
       (resid    1 and name CA   ) (resid    1 and name C    )    1.0  -120  25.0 2 
!hbond
assign (resid 8 and name C ) (resid 5 and name N ) 2.85 1.15 1.15
assign (resid 8 and name O ) (resid 5 and name HN ) 1.9 0.1 0.1
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   DPN   1           H1       DPN   1   3.499   4.976   4.148
    2    HA   DPN   1           HA       DPN   1   4.806   6.169   5.590
    3    HB2  DPN   1           HB2      DPN   1   6.719   4.041   6.199
    4    HB3  DPN   1           HB3      DPN   1   6.491   4.577   4.509
    5    HD1  DPN   1           HD1      DPN   1   7.143   6.750   3.745
    6    HD2  DPN   1           HD2      DPN   1   7.481   5.726   7.912
    7    HE1  DPN   1           HE1      DPN   1   8.487   8.810   4.133
    8    HE2  DPN   1           HE2      DPN   1   8.826   7.788   8.311
    9    HZ   DPN   1           HZ       DPN   1   9.325   9.340   6.420
   10    H3   BE2   2           H3       BE2   2   3.190   5.002   9.667
   11    H    BE2   2           H        BE2   2   3.306   3.204   6.388
   12    H4   BE2   2           H4       BE2   2   1.955   4.198  11.610
   13    H5   BE2   2           H5       BE2   2   0.751   2.037  11.533
   14    H6   BE2   2           H6       BE2   2   0.787   0.663   9.508
   15    H    PHE   3           H        PHE   3   0.784  -0.178   7.964
   16    HA   PHE   3           HA       PHE   3   2.309  -0.970   5.585
   17    HB2  PHE   3           HB2      PHE   3   1.013  -3.083   5.753
   18    HB3  PHE   3           HB3      PHE   3   1.881  -2.683   7.239
   19    HD1  PHE   3           HD1      PHE   3   0.718  -2.211   9.302
   20    HD2  PHE   3           HD2      PHE   3  -1.483  -2.854   5.656
   21    HE1  PHE   3           HE1      PHE   3  -1.391  -2.400  10.613
   22    HE2  PHE   3           HE2      PHE   3  -3.593  -3.050   6.959
   23    HZ   PHE   3           HZ       PHE   3  -3.554  -2.811   9.442
   24    H    DPN   4           H        DPN   4   1.571  -1.253   3.625
   25    HA   DPN   4           HA       DPN   4   0.634  -0.499   1.731
   26    HB2  DPN   4           HB2      DPN   4  -0.628   1.367   3.518
   27    HB3  DPN   4           HB3      DPN   4  -0.143   1.526   1.842
   28    HD1  DPN   4           HD1      DPN   4  -2.963   0.432   4.021
   29    HD2  DPN   4           HD2      DPN   4  -1.683   1.494   0.052
   30    HE1  DPN   4           HE1      DPN   4  -5.339   0.497   3.278
   31    HE2  DPN   4           HE2      DPN   4  -4.062   1.580  -0.698
   32    HZ   DPN   4           HZ       DPN   4  -5.893   1.070   0.915
   33    H    ASN   5           H        ASN   5  -0.280  -1.692   0.333
   34    HA   ASN   5           HA       ASN   5  -2.479  -3.493   1.253
   35    HB2  ASN   5           HB2      ASN   5  -3.523  -3.245  -0.975
   36    HB3  ASN   5           HB3      ASN   5  -3.416  -1.701  -0.129
   37   HD21  ASN   5          HD21      ASN   5  -1.848  -0.158  -2.784
   38   HD22  ASN   5          HD22      ASN   5  -2.894  -0.079  -1.385
   39    H    LYS   6           H        LYS   6  -2.610  -4.950  -1.181
   40    HA   LYS   6           HA       LYS   6  -0.649  -6.914  -0.662
   41    HB2  LYS   6           HB2      LYS   6  -2.891  -7.215  -1.744
   42    HB3  LYS   6           HB3      LYS   6  -2.238  -6.502  -3.224
   43    HG2  LYS   6           HG2      LYS   6  -0.577  -8.347  -3.365
   44    HG3  LYS   6           HG3      LYS   6  -1.266  -9.075  -1.906
   45    HD2  LYS   6           HD2      LYS   6  -2.864  -8.547  -4.442
   46    HD3  LYS   6           HD3      LYS   6  -2.023 -10.070  -4.115
   47    HE2  LYS   6           HE2      LYS   6  -3.355 -10.319  -2.009
   48    HE3  LYS   6           HE3      LYS   6  -4.265  -8.858  -2.449
   49    HZ1  LYS   6           HZ1      LYS   6  -5.405 -10.891  -3.140
   50    HZ2  LYS   6           HZ2      LYS   6  -4.127 -11.328  -4.089
   51    HZ3  LYS   6           HZ3      LYS   6  -5.003  -9.980  -4.456
   52    H    TYR   7           H        TYR   7  -0.491  -4.183  -2.925
   53    HA   TYR   7           HA       TYR   7   2.078  -5.328  -3.958
   54    HB2  TYR   7           HB2      TYR   7   0.252  -3.329  -5.318
   55    HB3  TYR   7           HB3      TYR   7   1.665  -4.133  -6.012
   56    HD1  TYR   7           HD1      TYR   7   1.426  -6.929  -5.588
   57    HD2  TYR   7           HD2      TYR   7  -1.771  -4.102  -6.178
   58    HE1  TYR   7           HE1      TYR   7  -0.053  -8.761  -6.417
   59    HE2  TYR   7           HE2      TYR   7  -3.236  -5.941  -7.011
   60    HH   TYR   7           HH       TYR   7  -3.346  -8.147  -7.628
   61    H    VAL   8           H        VAL   8   0.503  -2.360  -2.760
   62    HA   VAL   8           HA       VAL   8   3.123  -0.955  -3.009
   63    HB   VAL   8           HB       VAL   8   0.269  -0.144  -3.310
   64   HG11  VAL   8          HG11      VAL   8   0.684   1.031  -1.243
   65   HG12  VAL   8          HG12      VAL   8   0.637   2.179  -2.594
   66   HG13  VAL   8          HG13      VAL   8   2.202   1.714  -1.891
   67   HG21  VAL   8          HG21      VAL   8   1.244   1.457  -4.880
   68   HG22  VAL   8          HG22      VAL   8   1.908  -0.168  -5.157
   69   HG23  VAL   8          HG23      VAL   8   2.882   1.057  -4.306
   70    H    ORN   9           H        ORN   9   4.076  -0.028  -1.270
   71    HA   ORN   9           HA       ORN   9   3.006  -0.702   1.445
   72    HB2  ORN   9           HB2      ORN   9   5.825  -1.040   0.314
   73    HB3  ORN   9           HB3      ORN   9   5.476  -1.078   2.052
   74    HG2  ORN   9           HG2      ORN   9   3.921  -3.000   1.714
   75    HG3  ORN   9           HG3      ORN   9   4.247  -2.952  -0.039
   76    HD2  ORN   9           HD2      ORN   9   6.551  -3.608   0.282
   77    HD3  ORN   9           HD3      ORN   9   6.478  -3.288   2.028
   78    HE1  ORN   9           HE1      ORN   9   4.887  -5.141   2.190
   79    HE2  ORN   9           HE2      ORN   9   5.132  -5.497   0.595
   80    HE3  ORN   9          3HE       ORN   9   6.376  -5.611   1.666
   81    H    LEU  10           H        LEU  10   3.625   0.859   3.143
   82    HA   LEU  10           HA       LEU  10   4.005   3.522   2.016
   83    HB2  LEU  10           HB2      LEU  10   1.614   2.319   2.859
   84    HB3  LEU  10           HB3      LEU  10   1.973   3.527   4.045
   85    HG   LEU  10           HG       LEU  10   0.421   4.372   2.409
   86   HD11  LEU  10          HD11      LEU  10   1.556   6.408   1.655
   87   HD12  LEU  10          HD12      LEU  10   3.141   5.672   1.977
   88   HD13  LEU  10          HD13      LEU  10   2.011   6.005   3.319
   89   HD21  LEU  10          HD21      LEU  10   2.516   3.935   0.245
   90   HD22  LEU  10          HD22      LEU  10   0.878   4.593   0.054
   91   HD23  LEU  10          HD23      LEU  10   1.099   2.895   0.513
  Start of MODEL    2
    1    H1   DPN   1           H1       DPN   1   3.377   5.219   4.019
    2    HA   DPN   1           HA       DPN   1   4.682   6.370   5.497
    3    HB2  DPN   1           HB2      DPN   1   6.273   3.990   6.250
    4    HB3  DPN   1           HB3      DPN   1   6.315   4.713   4.616
    5    HD1  DPN   1           HD1      DPN   1   7.178   6.977   4.248
    6    HD2  DPN   1           HD2      DPN   1   7.109   5.261   8.194
    7    HE1  DPN   1           HE1      DPN   1   8.675   8.795   5.055
    8    HE2  DPN   1           HE2      DPN   1   8.616   7.070   9.012
    9    HZ   DPN   1           HZ       DPN   1   9.401   8.844   7.441
   10    H3   BE2   2           H3       BE2   2   2.747   5.342   9.563
   11    H    BE2   2           H        BE2   2   3.051   3.430   6.350
   12    H4   BE2   2           H4       BE2   2   1.379   4.608  11.442
   13    H5   BE2   2           H5       BE2   2   0.104   2.490  11.323
   14    H6   BE2   2           H6       BE2   2   0.194   1.093   9.315
   15    H    PHE   3           H        PHE   3   0.327   0.173   7.821
   16    HA   PHE   3           HA       PHE   3   1.819  -0.608   5.407
   17    HB2  PHE   3           HB2      PHE   3   1.218  -2.296   7.141
   18    HB3  PHE   3           HB3      PHE   3  -0.494  -1.986   6.827
   19    HD1  PHE   3           HD1      PHE   3   2.595  -3.548   5.539
   20    HD2  PHE   3           HD2      PHE   3  -1.563  -2.766   4.754
   21    HE1  PHE   3           HE1      PHE   3   2.622  -5.236   3.694
   22    HE2  PHE   3           HE2      PHE   3  -1.539  -4.433   2.912
   23    HZ   PHE   3           HZ       PHE   3   0.557  -5.664   2.366
   24    H    DPN   4           H        DPN   4   1.092  -0.531   3.426
   25    HA   DPN   4           HA       DPN   4   0.120   0.457   1.658
   26    HB2  DPN   4           HB2      DPN   4  -1.195   2.003   3.695
   27    HB3  DPN   4           HB3      DPN   4  -0.779   2.404   2.041
   28    HD1  DPN   4           HD1      DPN   4  -2.348   2.124   0.184
   29    HD2  DPN   4           HD2      DPN   4  -3.486   1.246   4.242
   30    HE1  DPN   4           HE1      DPN   4  -4.743   2.117  -0.497
   31    HE2  DPN   4           HE2      DPN   4  -5.885   1.236   3.569
   32    HZ   DPN   4           HZ       DPN   4  -6.520   1.667   1.195
   33    H    ASN   5           H        ASN   5  -0.697  -0.709   0.154
   34    HA   ASN   5           HA       ASN   5  -3.106  -2.376   0.824
   35    HB2  ASN   5           HB2      ASN   5  -3.711  -2.320  -1.507
   36    HB3  ASN   5           HB3      ASN   5  -3.481  -0.664  -0.956
   37   HD21  ASN   5          HD21      ASN   5  -1.579  -1.759  -4.211
   38   HD22  ASN   5          HD22      ASN   5  -3.069  -2.431  -3.602
   39    H    LYS   6           H        LYS   6  -3.154  -4.299  -0.909
   40    HA   LYS   6           HA       LYS   6  -1.394  -6.207   0.046
   41    HB2  LYS   6           HB2      LYS   6  -3.534  -6.558  -1.210
   42    HB3  LYS   6           HB3      LYS   6  -2.675  -6.190  -2.710
   43    HG2  LYS   6           HG2      LYS   6  -1.184  -8.132  -2.315
   44    HG3  LYS   6           HG3      LYS   6  -2.086  -8.515  -0.837
   45    HD2  LYS   6           HD2      LYS   6  -4.132  -8.845  -2.164
   46    HD3  LYS   6           HD3      LYS   6  -3.256  -8.386  -3.638
   47    HE2  LYS   6           HE2      LYS   6  -1.668 -10.296  -3.214
   48    HE3  LYS   6           HE3      LYS   6  -2.717 -10.808  -1.875
   49    HZ1  LYS   6           HZ1      LYS   6  -4.526 -11.029  -3.505
   50    HZ2  LYS   6           HZ2      LYS   6  -3.252 -12.003  -3.893
   51    HZ3  LYS   6           HZ3      LYS   6  -3.503 -10.603  -4.731
   52    H    TYR   7           H        TYR   7  -0.752  -4.103  -2.768
   53    HA   TYR   7           HA       TYR   7   1.752  -5.661  -3.184
   54    HB2  TYR   7           HB2      TYR   7   0.316  -3.839  -5.127
   55    HB3  TYR   7           HB3      TYR   7   1.732  -4.841  -5.465
   56    HD1  TYR   7           HD1      TYR   7   1.238  -7.472  -4.514
   57    HD2  TYR   7           HD2      TYR   7  -1.641  -4.685  -6.101
   58    HE1  TYR   7           HE1      TYR   7  -0.268  -9.364  -5.131
   59    HE2  TYR   7           HE2      TYR   7  -3.135  -6.587  -6.713
   60    HH   TYR   7           HH       TYR   7  -3.342  -8.863  -6.869
   61    H    VAL   8           H        VAL   8   0.747  -2.626  -1.952
   62    HA   VAL   8           HA       VAL   8   3.534  -1.682  -2.226
   63    HB   VAL   8           HB       VAL   8   1.168  -0.446  -3.451
   64   HG11  VAL   8          HG11      VAL   8   1.750   1.896  -2.911
   65   HG12  VAL   8          HG12      VAL   8   2.888   1.323  -1.673
   66   HG13  VAL   8          HG13      VAL   8   1.138   1.001  -1.511
   67   HG21  VAL   8          HG21      VAL   8   4.138   0.187  -3.635
   68   HG22  VAL   8          HG22      VAL   8   2.872   0.716  -4.767
   69   HG23  VAL   8          HG23      VAL   8   3.267  -1.010  -4.625
   70    H    ORN   9           H        ORN   9   4.387  -0.974  -0.489
   71    HA   ORN   9           HA       ORN   9   2.827  -0.821   2.039
   72    HB2  ORN   9           HB2      ORN   9   5.792  -1.163   1.365
   73    HB3  ORN   9           HB3      ORN   9   5.244  -0.807   3.011
   74    HG2  ORN   9           HG2      ORN   9   3.875  -2.867   3.047
   75    HG3  ORN   9           HG3      ORN   9   4.334  -3.220   1.359
   76    HD2  ORN   9           HD2      ORN   9   6.637  -3.602   1.968
   77    HD3  ORN   9           HD3      ORN   9   6.422  -2.854   3.562
   78    HE1  ORN   9           HE1      ORN   9   6.498  -5.200   3.791
   79    HE2  ORN   9           HE2      ORN   9   4.961  -4.716   4.135
   80    HE3  ORN   9          3HE       ORN   9   5.300  -5.446   2.691
   81    H    LEU  10           H        LEU  10   3.080   1.071   3.413
   82    HA   LEU  10           HA       LEU  10   3.881   3.494   2.002
   83    HB2  LEU  10           HB2      LEU  10   1.329   2.645   2.815
   84    HB3  LEU  10           HB3      LEU  10   1.734   3.982   3.841
   85    HG   LEU  10           HG       LEU  10   0.397   4.727   1.991
   86   HD11  LEU  10          HD11      LEU  10   2.136   6.292   2.752
   87   HD12  LEU  10          HD12      LEU  10   1.803   6.480   1.022
   88   HD13  LEU  10          HD13      LEU  10   3.272   5.630   1.546
   89   HD21  LEU  10          HD21      LEU  10   1.014   4.507  -0.337
   90   HD22  LEU  10          HD22      LEU  10   0.979   2.893   0.402
   91   HD23  LEU  10          HD23      LEU  10   2.535   3.693   0.084
  Start of MODEL    3
    1    H1   DPN   1           H1       DPN   1   2.888   4.879   3.906
    2    HA   DPN   1           HA       DPN   1   3.962   5.985   5.583
    3    HB2  DPN   1           HB2      DPN   1   5.809   3.778   6.225
    4    HB3  DPN   1           HB3      DPN   1   5.825   4.605   4.643
    5    HD1  DPN   1           HD1      DPN   1   6.525   4.955   8.242
    6    HD2  DPN   1           HD2      DPN   1   6.256   7.039   4.486
    7    HE1  DPN   1           HE1      DPN   1   7.732   6.896   9.237
    8    HE2  DPN   1           HE2      DPN   1   7.458   8.986   5.472
    9    HZ   DPN   1           HZ       DPN   1   8.194   8.922   7.852
   10    H3   BE2   2           H3       BE2   2   2.296   4.341   9.569
   11    H    BE2   2           H        BE2   2   2.910   2.682   6.255
   12    H4   BE2   2           H4       BE2   2   0.950   3.370  11.345
   13    H5   BE2   2           H5       BE2   2  -0.150   1.176  11.041
   14    H6   BE2   2           H6       BE2   2   0.107  -0.063   8.952
   15    H    PHE   3           H        PHE   3   0.099  -0.680   7.328
   16    HA   PHE   3           HA       PHE   3   1.727  -1.417   4.993
   17    HB2  PHE   3           HB2      PHE   3  -0.774  -2.708   6.161
   18    HB3  PHE   3           HB3      PHE   3   0.266  -3.405   4.913
   19    HD1  PHE   3           HD1      PHE   3  -0.266  -2.943   8.478
   20    HD2  PHE   3           HD2      PHE   3   2.647  -4.060   5.512
   21    HE1  PHE   3           HE1      PHE   3   1.115  -4.017  10.248
   22    HE2  PHE   3           HE2      PHE   3   4.036  -5.143   7.279
   23    HZ   PHE   3           HZ       PHE   3   3.272  -5.117   9.652
   24    H    DPN   4           H        DPN   4   1.155  -1.131   2.971
   25    HA   DPN   4           HA       DPN   4   0.323  -0.004   1.209
   26    HB2  DPN   4           HB2      DPN   4  -1.022   1.465   3.233
   27    HB3  DPN   4           HB3      DPN   4  -0.656   1.909   1.577
   28    HD1  DPN   4           HD1      DPN   4  -2.293   1.617  -0.245
   29    HD2  DPN   4           HD2      DPN   4  -3.290   0.767   3.854
   30    HE1  DPN   4           HE1      DPN   4  -4.714   1.646  -0.831
   31    HE2  DPN   4           HE2      DPN   4  -5.709   0.793   3.280
   32    HZ   DPN   4           HZ       DPN   4  -6.429   1.230   0.933
   33    H    ASN   5           H        ASN   5  -0.499  -0.929  -0.473
   34    HA   ASN   5           HA       ASN   5  -2.937  -2.634  -0.057
   35    HB2  ASN   5           HB2      ASN   5  -3.340  -2.436  -2.452
   36    HB3  ASN   5           HB3      ASN   5  -3.218  -0.835  -1.730
   37   HD21  ASN   5          HD21      ASN   5  -0.908  -1.662  -4.835
   38   HD22  ASN   5          HD22      ASN   5  -2.352  -2.546  -4.408
   39    H    LYS   6           H        LYS   6  -2.873  -4.462  -1.902
   40    HA   LYS   6           HA       LYS   6  -1.140  -6.402  -0.897
   41    HB2  LYS   6           HB2      LYS   6  -2.885  -6.142  -3.296
   42    HB3  LYS   6           HB3      LYS   6  -1.618  -7.364  -3.395
   43    HG2  LYS   6           HG2      LYS   6  -3.543  -8.479  -2.597
   44    HG3  LYS   6           HG3      LYS   6  -2.447  -8.325  -1.216
   45    HD2  LYS   6           HD2      LYS   6  -3.765  -6.352  -0.425
   46    HD3  LYS   6           HD3      LYS   6  -4.882  -6.576  -1.785
   47    HE2  LYS   6           HE2      LYS   6  -4.321  -8.599   0.425
   48    HE3  LYS   6           HE3      LYS   6  -5.753  -7.559   0.320
   49    HZ1  LYS   6           HZ1      LYS   6  -6.206  -9.778  -0.521
   50    HZ2  LYS   6           HZ2      LYS   6  -5.010  -9.653  -1.650
   51    HZ3  LYS   6           HZ3      LYS   6  -6.342  -8.684  -1.747
   52    H    TYR   7           H        TYR   7  -0.355  -4.113  -3.461
   53    HA   TYR   7           HA       TYR   7   2.128  -5.688  -3.948
   54    HB2  TYR   7           HB2      TYR   7   0.801  -3.729  -5.832
   55    HB3  TYR   7           HB3      TYR   7   2.122  -4.850  -6.191
   56    HD1  TYR   7           HD1      TYR   7  -1.252  -4.356  -6.769
   57    HD2  TYR   7           HD2      TYR   7   1.391  -7.449  -5.348
   58    HE1  TYR   7           HE1      TYR   7  -2.932  -6.093  -7.396
   59    HE2  TYR   7           HE2      TYR   7  -0.303  -9.171  -5.970
   60    HH   TYR   7           HH       TYR   7  -3.394  -8.333  -7.531
   61    H    VAL   8           H        VAL   8   1.059  -2.728  -2.602
   62    HA   VAL   8           HA       VAL   8   3.827  -1.714  -2.766
   63    HB   VAL   8           HB       VAL   8   1.461  -0.497  -4.016
   64   HG11  VAL   8          HG11      VAL   8   1.951   1.834  -3.407
   65   HG12  VAL   8          HG12      VAL   8   3.114   1.279  -2.185
   66   HG13  VAL   8          HG13      VAL   8   1.380   0.893  -2.021
   67   HG21  VAL   8          HG21      VAL   8   3.600  -0.986  -5.156
   68   HG22  VAL   8          HG22      VAL   8   4.422   0.204  -4.117
   69   HG23  VAL   8          HG23      VAL   8   3.167   0.734  -5.264
   70    H    ORN   9           H        ORN   9   4.615  -1.074  -0.983
   71    HA   ORN   9           HA       ORN   9   3.108  -1.053   1.554
   72    HB2  ORN   9           HB2      ORN   9   6.027  -0.893   0.694
   73    HB3  ORN   9           HB3      ORN   9   5.571  -0.363   2.319
   74    HG2  ORN   9           HG2      ORN   9   4.574  -2.596   2.797
   75    HG3  ORN   9           HG3      ORN   9   4.977  -3.131   1.152
   76    HD2  ORN   9           HD2      ORN   9   6.690  -3.999   2.605
   77    HD3  ORN   9           HD3      ORN   9   7.420  -2.677   1.675
   78    HE1  ORN   9           HE1      ORN   9   6.417  -2.482   4.449
   79    HE2  ORN   9           HE2      ORN   9   8.002  -2.550   3.999
   80    HE3  ORN   9          3HE       ORN   9   7.082  -1.242   3.589
   81    H    LEU  10           H        LEU  10   3.015   0.847   2.932
   82    HA   LEU  10           HA       LEU  10   3.845   3.376   1.743
   83    HB2  LEU  10           HB2      LEU  10   1.337   2.756   1.590
   84    HB3  LEU  10           HB3      LEU  10   1.286   3.159   3.290
   85    HG   LEU  10           HG       LEU  10   1.330   5.410   2.879
   86   HD11  LEU  10          HD11      LEU  10   2.882   4.956   0.289
   87   HD12  LEU  10          HD12      LEU  10   3.526   5.634   1.807
   88   HD13  LEU  10          HD13      LEU  10   2.313   6.535   0.881
   89   HD21  LEU  10          HD21      LEU  10  -0.562   4.395   1.684
   90   HD22  LEU  10          HD22      LEU  10   0.429   4.296   0.208
   91   HD23  LEU  10          HD23      LEU  10  -0.012   5.880   0.884
  Start of MODEL    4
    1    H1   DPN   1           H1       DPN   1   3.180   4.910   3.752
    2    HA   DPN   1           HA       DPN   1   4.424   6.246   5.120
    3    HB2  DPN   1           HB2      DPN   1   6.459   4.174   5.659
    4    HB3  DPN   1           HB3      DPN   1   6.203   4.888   4.043
    5    HD1  DPN   1           HD1      DPN   1   6.486   7.332   3.678
    6    HD2  DPN   1           HD2      DPN   1   7.406   5.513   7.468
    7    HE1  DPN   1           HE1      DPN   1   7.718   9.388   4.358
    8    HE2  DPN   1           HE2      DPN   1   8.648   7.561   8.154
    9    HZ   DPN   1           HZ       DPN   1   8.802   9.507   6.601
   10    H3   BE2   2           H3       BE2   2   3.105   5.022   9.349
   11    H    BE2   2           H        BE2   2   3.244   3.173   6.089
   12    H4   BE2   2           H4       BE2   2   2.015   4.145  11.347
   13    H5   BE2   2           H5       BE2   2   0.971   1.901  11.332
   14    H6   BE2   2           H6       BE2   2   1.016   0.520   9.312
   15    H    PHE   3           H        PHE   3   0.974  -0.322   7.751
   16    HA   PHE   3           HA       PHE   3   2.429  -0.967   5.281
   17    HB2  PHE   3           HB2      PHE   3   1.299  -3.160   5.437
   18    HB3  PHE   3           HB3      PHE   3   2.168  -2.750   6.919
   19    HD1  PHE   3           HD1      PHE   3  -1.196  -3.140   5.390
   20    HD2  PHE   3           HD2      PHE   3   1.003  -2.382   9.016
   21    HE1  PHE   3           HE1      PHE   3  -3.262  -3.522   6.718
   22    HE2  PHE   3           HE2      PHE   3  -1.065  -2.757  10.352
   23    HZ   PHE   3           HZ       PHE   3  -3.206  -3.318   9.202
   24    H    DPN   4           H        DPN   4   1.621  -1.111   3.352
   25    HA   DPN   4           HA       DPN   4   0.511  -0.346   1.555
   26    HB2  DPN   4           HB2      DPN   4  -0.859   1.268   3.511
   27    HB3  DPN   4           HB3      DPN   4  -0.526   1.556   1.814
   28    HD1  DPN   4           HD1      DPN   4  -2.129   1.124   0.063
   29    HD2  DPN   4           HD2      DPN   4  -3.058   0.284   4.181
   30    HE1  DPN   4           HE1      DPN   4  -4.544   0.927  -0.527
   31    HE2  DPN   4           HE2      DPN   4  -5.469   0.069   3.599
   32    HZ   DPN   4           HZ       DPN   4  -6.219   0.395   1.241
   33    H    ASN   5           H        ASN   5  -0.135  -1.762   0.269
   34    HA   ASN   5           HA       ASN   5  -2.122  -3.798   1.183
   35    HB2  ASN   5           HB2      ASN   5  -3.206  -3.682  -1.038
   36    HB3  ASN   5           HB3      ASN   5  -3.334  -2.160  -0.152
   37   HD21  ASN   5          HD21      ASN   5  -2.209  -0.429  -2.920
   38   HD22  ASN   5          HD22      ASN   5  -3.352  -0.602  -1.609
   39    H    LYS   6           H        LYS   6  -2.161  -5.532  -0.802
   40    HA   LYS   6           HA       LYS   6   0.388  -6.798  -0.569
   41    HB2  LYS   6           HB2      LYS   6  -0.568  -8.591  -1.835
   42    HB3  LYS   6           HB3      LYS   6  -1.772  -7.980  -0.698
   43    HG2  LYS   6           HG2      LYS   6  -2.891  -6.752  -2.537
   44    HG3  LYS   6           HG3      LYS   6  -1.672  -7.363  -3.677
   45    HD2  LYS   6           HD2      LYS   6  -2.339  -9.693  -3.097
   46    HD3  LYS   6           HD3      LYS   6  -3.617  -9.041  -2.046
   47    HE2  LYS   6           HE2      LYS   6  -4.629  -7.902  -3.999
   48    HE3  LYS   6           HE3      LYS   6  -3.351  -8.561  -5.039
   49    HZ1  LYS   6           HZ1      LYS   6  -4.141 -10.783  -4.502
   50    HZ2  LYS   6           HZ2      LYS   6  -5.361  -9.887  -5.157
   51    HZ3  LYS   6           HZ3      LYS   6  -5.329 -10.176  -3.533
   52    H    TYR   7           H        TYR   7  -0.223  -4.278  -2.641
   53    HA   TYR   7           HA       TYR   7   1.632  -5.394  -4.712
   54    HB2  TYR   7           HB2      TYR   7  -0.157  -2.939  -4.878
   55    HB3  TYR   7           HB3      TYR   7   0.831  -3.617  -6.173
   56    HD1  TYR   7           HD1      TYR   7   0.200  -5.865  -7.172
   57    HD2  TYR   7           HD2      TYR   7  -2.361  -3.790  -4.402
   58    HE1  TYR   7           HE1      TYR   7  -1.736  -7.250  -7.916
   59    HE2  TYR   7           HE2      TYR   7  -4.294  -5.181  -5.157
   60    HH   TYR   7           HH       TYR   7  -4.006  -7.552  -7.801
   61    H    VAL   8           H        VAL   8   0.888  -2.583  -2.640
   62    HA   VAL   8           HA       VAL   8   3.747  -1.943  -2.616
   63    HB   VAL   8           HB       VAL   8   2.412  -0.571  -4.305
   64   HG11  VAL   8          HG11      VAL   8   0.743  -0.012  -2.641
   65   HG12  VAL   8          HG12      VAL   8   1.488   1.402  -3.422
   66   HG13  VAL   8          HG13      VAL   8   1.975   0.922  -1.779
   67   HG21  VAL   8          HG21      VAL   8   3.965   1.302  -3.975
   68   HG22  VAL   8          HG22      VAL   8   4.800  -0.246  -3.737
   69   HG23  VAL   8          HG23      VAL   8   4.336   0.743  -2.330
   70    H    ORN   9           H        ORN   9   4.666  -1.277  -0.867
   71    HA   ORN   9           HA       ORN   9   3.199  -1.170   1.703
   72    HB2  ORN   9           HB2      ORN   9   6.096  -1.294   0.795
   73    HB3  ORN   9           HB3      ORN   9   5.749  -0.649   2.403
   74    HG2  ORN   9           HG2      ORN   9   4.577  -2.741   3.039
   75    HG3  ORN   9           HG3      ORN   9   4.798  -3.383   1.398
   76    HD2  ORN   9           HD2      ORN   9   6.496  -4.398   2.763
   77    HD3  ORN   9           HD3      ORN   9   7.312  -3.198   1.740
   78    HE1  ORN   9           HE1      ORN   9   8.059  -3.076   4.014
   79    HE2  ORN   9           HE2      ORN   9   7.274  -1.680   3.619
   80    HE3  ORN   9          3HE       ORN   9   6.527  -2.809   4.563
   81    H    LEU  10           H        LEU  10   3.318   0.765   3.076
   82    HA   LEU  10           HA       LEU  10   3.785   3.272   1.658
   83    HB2  LEU  10           HB2      LEU  10   1.363   2.231   2.465
   84    HB3  LEU  10           HB3      LEU  10   1.730   3.481   3.644
   85    HG   LEU  10           HG       LEU  10   2.365   4.925   1.559
   86   HD11  LEU  10          HD11      LEU  10   2.288   3.128  -0.137
   87   HD12  LEU  10          HD12      LEU  10   1.079   4.375  -0.488
   88   HD13  LEU  10          HD13      LEU  10   0.573   2.834   0.238
   89   HD21  LEU  10          HD21      LEU  10   0.523   5.328   3.033
   90   HD22  LEU  10          HD22      LEU  10  -0.474   4.144   2.158
   91   HD23  LEU  10          HD23      LEU  10   0.060   5.636   1.349
  Start of MODEL    5
    1    H1   DPN   1           H1       DPN   1   3.453   4.681   3.761
    2    HA   DPN   1           HA       DPN   1   4.872   5.725   5.211
    3    HB2  DPN   1           HB2      DPN   1   6.368   3.290   5.922
    4    HB3  DPN   1           HB3      DPN   1   6.360   3.946   4.259
    5    HD1  DPN   1           HD1      DPN   1   7.318   4.652   7.782
    6    HD2  DPN   1           HD2      DPN   1   7.352   6.105   3.730
    7    HE1  DPN   1           HE1      DPN   1   8.925   6.439   8.441
    8    HE2  DPN   1           HE2      DPN   1   8.958   7.897   4.380
    9    HZ   DPN   1           HZ       DPN   1   9.741   8.072   6.740
   10    H3   BE2   2           H3       BE2   2   2.734   5.039   9.121
   11    H    BE2   2           H        BE2   2   2.890   3.072   5.967
   12    H4   BE2   2           H4       BE2   2   1.249   4.502  10.984
   13    H5   BE2   2           H5       BE2   2  -0.179   2.482  10.914
   14    H6   BE2   2           H6       BE2   2  -0.124   0.984   8.981
   15    H    PHE   3           H        PHE   3  -0.054   0.038   7.515
   16    HA   PHE   3           HA       PHE   3   1.495  -1.074   5.278
   17    HB2  PHE   3           HB2      PHE   3  -0.977  -2.079   6.734
   18    HB3  PHE   3           HB3      PHE   3  -0.120  -2.963   5.462
   19    HD1  PHE   3           HD1      PHE   3   2.158  -3.859   5.854
   20    HD2  PHE   3           HD2      PHE   3  -0.091  -1.955   8.991
   21    HE1  PHE   3           HE1      PHE   3   3.712  -4.824   7.548
   22    HE2  PHE   3           HE2      PHE   3   1.457  -2.911  10.691
   23    HZ   PHE   3           HZ       PHE   3   3.365  -4.345   9.973
   24    H    DPN   4           H        DPN   4   0.947  -1.132   3.276
   25    HA   DPN   4           HA       DPN   4   0.191  -0.299   1.330
   26    HB2  DPN   4           HB2      DPN   4  -1.142   1.557   3.045
   27    HB3  DPN   4           HB3      DPN   4  -0.636   1.711   1.371
   28    HD1  DPN   4           HD1      DPN   4  -3.497   0.888   3.566
   29    HD2  DPN   4           HD2      DPN   4  -2.154   1.423  -0.486
   30    HE1  DPN   4           HE1      DPN   4  -5.863   0.955   2.798
   31    HE2  DPN   4           HE2      DPN   4  -4.524   1.504  -1.264
   32    HZ   DPN   4           HZ       DPN   4  -6.383   1.269   0.381
   33    H    ASN   5           H        ASN   5  -0.528  -1.562  -0.095
   34    HA   ASN   5           HA       ASN   5  -2.845  -3.333   0.559
   35    HB2  ASN   5           HB2      ASN   5  -3.610  -3.086  -1.785
   36    HB3  ASN   5           HB3      ASN   5  -3.632  -1.552  -0.912
   37   HD21  ASN   5          HD21      ASN   5  -1.868   0.002  -3.436
   38   HD22  ASN   5          HD22      ASN   5  -3.160   0.023  -2.257
   39    H    LYS   6           H        LYS   6  -2.796  -4.921  -1.687
   40    HA   LYS   6           HA       LYS   6  -0.665  -6.697  -1.014
   41    HB2  LYS   6           HB2      LYS   6  -2.565  -6.698  -3.383
   42    HB3  LYS   6           HB3      LYS   6  -1.492  -8.028  -2.941
   43    HG2  LYS   6           HG2      LYS   6  -2.654  -8.146  -0.705
   44    HG3  LYS   6           HG3      LYS   6  -3.807  -6.940  -1.305
   45    HD2  LYS   6           HD2      LYS   6  -4.843  -9.063  -1.632
   46    HD3  LYS   6           HD3      LYS   6  -4.300  -8.535  -3.237
   47    HE2  LYS   6           HE2      LYS   6  -2.281  -9.981  -3.019
   48    HE3  LYS   6           HE3      LYS   6  -2.823 -10.491  -1.409
   49    HZ1  LYS   6           HZ1      LYS   6  -4.787 -11.462  -2.451
   50    HZ2  LYS   6           HZ2      LYS   6  -3.413 -12.110  -3.098
   51    HZ3  LYS   6           HZ3      LYS   6  -4.277 -10.989  -3.947
   52    H    TYR   7           H        TYR   7  -0.448  -4.019  -3.123
   53    HA   TYR   7           HA       TYR   7   1.750  -5.384  -4.634
   54    HB2  TYR   7           HB2      TYR   7   0.133  -2.922  -5.374
   55    HB3  TYR   7           HB3      TYR   7   1.433  -3.639  -6.334
   56    HD1  TYR   7           HD1      TYR   7  -2.113  -3.699  -5.606
   57    HD2  TYR   7           HD2      TYR   7   1.123  -6.063  -7.179
   58    HE1  TYR   7           HE1      TYR   7  -3.755  -5.203  -6.742
   59    HE2  TYR   7           HE2      TYR   7  -0.526  -7.559  -8.308
   60    HH   TYR   7           HH       TYR   7  -4.039  -6.983  -8.160
   61    H    VAL   8           H        VAL   8   0.837  -2.411  -2.858
   62    HA   VAL   8           HA       VAL   8   3.738  -1.833  -2.577
   63    HB   VAL   8           HB       VAL   8   1.503  -0.180  -3.666
   64   HG11  VAL   8          HG11      VAL   8   3.536   1.021  -1.782
   65   HG12  VAL   8          HG12      VAL   8   1.760   0.982  -1.609
   66   HG13  VAL   8          HG13      VAL   8   2.505   1.939  -2.901
   67   HG21  VAL   8          HG21      VAL   8   3.430  -0.921  -5.030
   68   HG22  VAL   8          HG22      VAL   8   4.531  -0.015  -3.965
   69   HG23  VAL   8          HG23      VAL   8   3.324   0.851  -4.945
   70    H    ORN   9           H        ORN   9   4.352  -1.667  -0.559
   71    HA   ORN   9           HA       ORN   9   2.442  -1.273   1.676
   72    HB2  ORN   9           HB2      ORN   9   4.392  -2.936   1.824
   73    HB3  ORN   9           HB3      ORN   9   5.487  -1.541   1.740
   74    HG2  ORN   9           HG2      ORN   9   4.037  -0.651   3.800
   75    HG3  ORN   9           HG3      ORN   9   3.572  -2.350   3.969
   76    HD2  ORN   9           HD2      ORN   9   5.735  -3.010   4.566
   77    HD3  ORN   9           HD3      ORN   9   6.501  -1.673   3.677
   78    HE1  ORN   9           HE1      ORN   9   6.651  -1.285   6.011
   79    HE2  ORN   9           HE2      ORN   9   5.636  -0.158   5.351
   80    HE3  ORN   9          3HE       ORN   9   5.019  -1.425   6.214
   81    H    LEU  10           H        LEU  10   2.415   0.660   2.872
   82    HA   LEU  10           HA       LEU  10   3.719   2.989   1.705
   83    HB2  LEU  10           HB2      LEU  10   1.109   2.472   2.456
   84    HB3  LEU  10           HB3      LEU  10   1.719   3.600   3.659
   85    HG   LEU  10           HG       LEU  10   2.671   4.936   1.664
   86   HD11  LEU  10          HD11      LEU  10   1.466   4.659  -0.486
   87   HD12  LEU  10          HD12      LEU  10   0.657   3.209   0.148
   88   HD13  LEU  10          HD13      LEU  10   2.420   3.216  -0.097
   89   HD21  LEU  10          HD21      LEU  10   0.542   6.026   1.313
   90   HD22  LEU  10          HD22      LEU  10   0.815   5.610   3.013
   91   HD23  LEU  10          HD23      LEU  10  -0.294   4.628   2.029
  Start of MODEL    6
    1    H1   DPN   1           H1       DPN   1   3.383   4.673   3.852
    2    HA   DPN   1           HA       DPN   1   4.814   5.631   5.349
    3    HB2  DPN   1           HB2      DPN   1   6.242   3.092   5.882
    4    HB3  DPN   1           HB3      DPN   1   6.301   3.948   4.315
    5    HD1  DPN   1           HD1      DPN   1   7.274   4.065   7.878
    6    HD2  DPN   1           HD2      DPN   1   7.258   6.229   4.158
    7    HE1  DPN   1           HE1      DPN   1   8.924   5.681   8.816
    8    HE2  DPN   1           HE2      DPN   1   8.906   7.850   5.086
    9    HZ   DPN   1           HZ       DPN   1   9.742   7.579   7.420
   10    H3   BE2   2           H3       BE2   2   2.648   4.858   9.204
   11    H    BE2   2           H        BE2   2   2.822   2.922   6.035
   12    H4   BE2   2           H4       BE2   2   1.199   4.270  11.079
   13    H5   BE2   2           H5       BE2   2  -0.155   2.199  11.023
   14    H6   BE2   2           H6       BE2   2  -0.068   0.706   9.088
   15    H    PHE   3           H        PHE   3  -0.028  -0.192   7.603
   16    HA   PHE   3           HA       PHE   3   1.512  -1.288   5.352
   17    HB2  PHE   3           HB2      PHE   3  -0.983  -2.308   6.765
   18    HB3  PHE   3           HB3      PHE   3  -0.063  -3.191   5.540
   19    HD1  PHE   3           HD1      PHE   3   2.299  -3.923   6.038
   20    HD2  PHE   3           HD2      PHE   3  -0.286  -2.277   9.060
   21    HE1  PHE   3           HE1      PHE   3   3.790  -4.846   7.810
   22    HE2  PHE   3           HE2      PHE   3   1.197  -3.193  10.838
   23    HZ   PHE   3           HZ       PHE   3   3.242  -4.477  10.215
   24    H    DPN   4           H        DPN   4   1.011  -1.148   3.350
   25    HA   DPN   4           HA       DPN   4   0.230  -0.218   1.451
   26    HB2  DPN   4           HB2      DPN   4  -1.316   1.381   3.281
   27    HB3  DPN   4           HB3      DPN   4  -0.728   1.734   1.671
   28    HD1  DPN   4           HD1      DPN   4  -2.116   1.710  -0.253
   29    HD2  DPN   4           HD2      DPN   4  -3.612   0.282   3.523
   30    HE1  DPN   4           HE1      DPN   4  -4.427   1.680  -1.188
   31    HE2  DPN   4           HE2      DPN   4  -5.922   0.240   2.596
   32    HZ   DPN   4           HZ       DPN   4  -6.335   0.936   0.237
   33    H    ASN   5           H        ASN   5  -0.780  -1.102  -0.215
   34    HA   ASN   5           HA       ASN   5  -2.926  -3.101   0.405
   35    HB2  ASN   5           HB2      ASN   5  -3.537  -2.939  -1.967
   36    HB3  ASN   5           HB3      ASN   5  -3.600  -1.353  -1.196
   37   HD21  ASN   5          HD21      ASN   5  -1.470   0.077  -3.503
   38   HD22  ASN   5          HD22      ASN   5  -2.712   0.246  -2.287
   39    H    LYS   6           H        LYS   6  -2.700  -4.906  -1.519
   40    HA   LYS   6           HA       LYS   6  -0.513  -6.470  -0.628
   41    HB2  LYS   6           HB2      LYS   6  -2.220  -6.825  -3.112
   42    HB3  LYS   6           HB3      LYS   6  -1.199  -8.063  -2.369
   43    HG2  LYS   6           HG2      LYS   6  -2.595  -7.752  -0.248
   44    HG3  LYS   6           HG3      LYS   6  -3.729  -6.822  -1.246
   45    HD2  LYS   6           HD2      LYS   6  -2.847  -9.690  -1.796
   46    HD3  LYS   6           HD3      LYS   6  -4.361  -9.231  -0.994
   47    HE2  LYS   6           HE2      LYS   6  -5.034  -7.970  -3.050
   48    HE3  LYS   6           HE3      LYS   6  -3.553  -8.534  -3.855
   49    HZ1  LYS   6           HZ1      LYS   6  -4.327 -10.809  -3.539
   50    HZ2  LYS   6           HZ2      LYS   6  -5.433  -9.941  -4.399
   51    HZ3  LYS   6           HZ3      LYS   6  -5.710 -10.282  -2.809
   52    H    TYR   7           H        TYR   7  -0.376  -4.047  -3.052
   53    HA   TYR   7           HA       TYR   7   2.030  -5.379  -4.231
   54    HB2  TYR   7           HB2      TYR   7   0.215  -3.298  -5.493
   55    HB3  TYR   7           HB3      TYR   7   1.574  -4.130  -6.265
   56    HD1  TYR   7           HD1      TYR   7   1.409  -6.636  -6.691
   57    HD2  TYR   7           HD2      TYR   7  -1.964  -4.324  -5.347
   58    HE1  TYR   7           HE1      TYR   7  -0.131  -8.474  -7.381
   59    HE2  TYR   7           HE2      TYR   7  -3.499  -6.174  -6.035
   60    HH   TYR   7           HH       TYR   7  -2.303  -9.160  -7.577
   61    H    VAL   8           H        VAL   8   0.667  -2.278  -3.008
   62    HA   VAL   8           HA       VAL   8   3.407  -1.171  -3.015
   63    HB   VAL   8           HB       VAL   8   0.626  -0.020  -3.436
   64   HG11  VAL   8          HG11      VAL   8   1.545   1.349  -1.852
   65   HG12  VAL   8          HG12      VAL   8   1.694   2.185  -3.402
   66   HG13  VAL   8          HG13      VAL   8   3.122   1.412  -2.669
   67   HG21  VAL   8          HG21      VAL   8   1.661   0.961  -5.463
   68   HG22  VAL   8          HG22      VAL   8   1.812  -0.807  -5.448
   69   HG23  VAL   8          HG23      VAL   8   3.215   0.204  -5.035
   70    H    ORN   9           H        ORN   9   4.176  -1.453  -1.068
   71    HA   ORN   9           HA       ORN   9   2.687  -1.260   1.440
   72    HB2  ORN   9           HB2      ORN   9   4.898  -2.529   1.025
   73    HB3  ORN   9           HB3      ORN   9   5.688  -0.948   0.928
   74    HG2  ORN   9           HG2      ORN   9   4.182  -0.884   3.363
   75    HG3  ORN   9           HG3      ORN   9   4.871  -2.514   3.291
   76    HD2  ORN   9           HD2      ORN   9   7.105  -1.707   3.279
   77    HD3  ORN   9           HD3      ORN   9   6.621  -0.093   2.718
   78    HE1  ORN   9           HE1      ORN   9   6.046  -1.177   5.402
   79    HE2  ORN   9           HE2      ORN   9   7.219  -0.080   5.035
   80    HE3  ORN   9          3HE       ORN   9   5.633   0.330   4.844
   81    H    LEU  10           H        LEU  10   2.823   0.577   2.897
   82    HA   LEU  10           HA       LEU  10   3.660   3.120   1.734
   83    HB2  LEU  10           HB2      LEU  10   1.129   2.286   2.625
   84    HB3  LEU  10           HB3      LEU  10   1.648   3.527   3.708
   85    HG   LEU  10           HG       LEU  10   0.214   4.418   1.980
   86   HD11  LEU  10          HD11      LEU  10   3.085   5.326   1.522
   87   HD12  LEU  10          HD12      LEU  10   1.999   5.884   2.826
   88   HD13  LEU  10          HD13      LEU  10   1.613   6.240   1.135
   89   HD21  LEU  10          HD21      LEU  10   0.744   2.727   0.202
   90   HD22  LEU  10          HD22      LEU  10   2.273   3.582  -0.107
   91   HD23  LEU  10          HD23      LEU  10   0.721   4.404  -0.374
  Start of MODEL    7
    1    H1   DPN   1           H1       DPN   1   3.173   4.829   3.810
    2    HA   DPN   1           HA       DPN   1   4.489   5.795   5.406
    3    HB2  DPN   1           HB2      DPN   1   6.005   3.315   5.947
    4    HB3  DPN   1           HB3      DPN   1   6.089   4.196   4.395
    5    HD1  DPN   1           HD1      DPN   1   6.831   4.369   8.024
    6    HD2  DPN   1           HD2      DPN   1   7.011   6.466   4.269
    7    HE1  DPN   1           HE1      DPN   1   8.355   6.056   9.045
    8    HE2  DPN   1           HE2      DPN   1   8.533   8.159   5.281
    9    HZ   DPN   1           HZ       DPN   1   9.211   7.955   7.672
   10    H3   BE2   2           H3       BE2   2   2.370   4.509   9.275
   11    H    BE2   2           H        BE2   2   2.892   2.757   6.007
   12    H4   BE2   2           H4       BE2   2   0.907   3.684  11.036
   13    H5   BE2   2           H5       BE2   2  -0.317   1.552  10.764
   14    H6   BE2   2           H6       BE2   2  -0.078   0.232   8.723
   15    H    PHE   3           H        PHE   3   0.172  -0.621   7.247
   16    HA   PHE   3           HA       PHE   3   1.690  -1.317   4.828
   17    HB2  PHE   3           HB2      PHE   3  -0.589  -2.741   6.248
   18    HB3  PHE   3           HB3      PHE   3   0.332  -3.392   4.888
   19    HD1  PHE   3           HD1      PHE   3   2.720  -4.041   5.177
   20    HD2  PHE   3           HD2      PHE   3   0.306  -2.745   8.499
   21    HE1  PHE   3           HE1      PHE   3   4.406  -4.971   6.759
   22    HE2  PHE   3           HE2      PHE   3   1.986  -3.671  10.087
   23    HZ   PHE   3           HZ       PHE   3   4.042  -4.784   9.220
   24    H    DPN   4           H        DPN   4   0.983  -1.086   2.847
   25    HA   DPN   4           HA       DPN   4   0.008  -0.007   1.151
   26    HB2  DPN   4           HB2      DPN   4  -1.049   1.526   3.179
   27    HB3  DPN   4           HB3      DPN   4  -1.117   1.846   1.449
   28    HD1  DPN   4           HD1      DPN   4  -3.163   0.983   0.116
   29    HD2  DPN   4           HD2      DPN   4  -3.065   1.228   4.411
   30    HE1  DPN   4           HE1      DPN   4  -5.655   0.930   0.176
   31    HE2  DPN   4           HE2      DPN   4  -5.545   1.165   4.480
   32    HZ   DPN   4           HZ       DPN   4  -6.850   1.024   2.363
   33    H    ASN   5           H        ASN   5  -0.704  -1.029  -0.444
   34    HA   ASN   5           HA       ASN   5  -3.114  -2.778  -0.102
   35    HB2  ASN   5           HB2      ASN   5  -3.395  -2.595  -2.535
   36    HB3  ASN   5           HB3      ASN   5  -3.381  -0.998  -1.791
   37   HD21  ASN   5          HD21      ASN   5  -0.838   0.136  -3.841
   38   HD22  ASN   5          HD22      ASN   5  -2.213   0.469  -2.816
   39    H    LYS   6           H        LYS   6  -2.837  -4.606  -2.016
   40    HA   LYS   6           HA       LYS   6  -1.018  -6.430  -0.850
   41    HB2  LYS   6           HB2      LYS   6  -2.430  -6.512  -3.537
   42    HB3  LYS   6           HB3      LYS   6  -1.588  -7.879  -2.798
   43    HG2  LYS   6           HG2      LYS   6  -3.125  -7.750  -0.848
   44    HG3  LYS   6           HG3      LYS   6  -4.023  -6.456  -1.671
   45    HD2  LYS   6           HD2      LYS   6  -4.465  -7.992  -3.573
   46    HD3  LYS   6           HD3      LYS   6  -3.610  -9.288  -2.717
   47    HE2  LYS   6           HE2      LYS   6  -6.102  -7.854  -1.698
   48    HE3  LYS   6           HE3      LYS   6  -6.089  -9.442  -2.488
   49    HZ1  LYS   6           HZ1      LYS   6  -4.717 -10.273  -0.672
   50    HZ2  LYS   6           HZ2      LYS   6  -6.129  -9.655  -0.084
   51    HZ3  LYS   6           HZ3      LYS   6  -4.728  -8.799   0.068
   52    H    TYR   7           H        TYR   7  -0.246  -4.071  -3.261
   53    HA   TYR   7           HA       TYR   7   2.187  -5.667  -3.971
   54    HB2  TYR   7           HB2      TYR   7   0.811  -3.482  -5.569
   55    HB3  TYR   7           HB3      TYR   7   2.222  -4.425  -6.071
   56    HD1  TYR   7           HD1      TYR   7  -1.413  -4.309  -5.909
   57    HD2  TYR   7           HD2      TYR   7   1.944  -6.958  -6.409
   58    HE1  TYR   7           HE1      TYR   7  -2.922  -6.051  -6.872
   59    HE2  TYR   7           HE2      TYR   7   0.428  -8.688  -7.373
   60    HH   TYR   7           HH       TYR   7  -1.709  -9.211  -7.995
   61    H    VAL   8           H        VAL   8   0.963  -2.410  -3.064
   62    HA   VAL   8           HA       VAL   8   3.775  -1.559  -2.698
   63    HB   VAL   8           HB       VAL   8   1.250  -0.220  -3.701
   64   HG11  VAL   8          HG11      VAL   8   3.586   1.134  -2.423
   65   HG12  VAL   8          HG12      VAL   8   1.864   1.178  -1.975
   66   HG13  VAL   8          HG13      VAL   8   2.399   1.938  -3.480
   67   HG21  VAL   8          HG21      VAL   8   4.143  -0.170  -4.662
   68   HG22  VAL   8          HG22      VAL   8   2.760   0.612  -5.465
   69   HG23  VAL   8          HG23      VAL   8   2.831  -1.159  -5.347
   70    H    ORN   9           H        ORN   9   4.264  -1.627  -0.652
   71    HA   ORN   9           HA       ORN   9   2.404  -1.133   1.561
   72    HB2  ORN   9           HB2      ORN   9   4.667  -2.528   1.545
   73    HB3  ORN   9           HB3      ORN   9   5.431  -0.938   1.720
   74    HG2  ORN   9           HG2      ORN   9   3.645  -0.675   3.725
   75    HG3  ORN   9           HG3      ORN   9   3.616  -2.441   3.641
   76    HD2  ORN   9           HD2      ORN   9   5.238  -1.910   5.295
   77    HD3  ORN   9           HD3      ORN   9   6.182  -2.356   3.859
   78    HE1  ORN   9           HE1      ORN   9   5.508   0.439   4.573
   79    HE2  ORN   9           HE2      ORN   9   6.917  -0.304   5.020
   80    HE3  ORN   9          3HE       ORN   9   6.574  -0.070   3.424
   81    H    LEU  10           H        LEU  10   2.562   0.808   2.915
   82    HA   LEU  10           HA       LEU  10   3.692   3.167   1.623
   83    HB2  LEU  10           HB2      LEU  10   1.025   2.574   2.268
   84    HB3  LEU  10           HB3      LEU  10   1.512   3.794   3.408
   85    HG   LEU  10           HG       LEU  10   0.392   4.818   1.555
   86   HD11  LEU  10          HD11      LEU  10   2.283   6.106   2.467
   87   HD12  LEU  10          HD12      LEU  10   2.052   6.423   0.741
   88   HD13  LEU  10          HD13      LEU  10   3.376   5.365   1.268
   89   HD21  LEU  10          HD21      LEU  10   0.801   3.011  -0.113
   90   HD22  LEU  10          HD22      LEU  10   2.463   3.609  -0.327
   91   HD23  LEU  10          HD23      LEU  10   1.081   4.638  -0.758
  Start of MODEL    8
    1    H1   DPN   1           H1       DPN   1   3.530   5.065   4.125
    2    HA   DPN   1           HA       DPN   1   4.596   5.948   5.937
    3    HB2  DPN   1           HB2      DPN   1   5.863   3.352   6.624
    4    HB3  DPN   1           HB3      DPN   1   6.292   4.348   5.207
    5    HD1  DPN   1           HD1      DPN   1   7.036   6.753   5.572
    6    HD2  DPN   1           HD2      DPN   1   6.575   3.977   8.827
    7    HE1  DPN   1           HE1      DPN   1   8.382   8.256   7.033
    8    HE2  DPN   1           HE2      DPN   1   7.935   5.465  10.293
    9    HZ   DPN   1           HZ       DPN   1   8.838   7.611   9.400
   10    H3   BE2   2           H3       BE2   2   1.790   4.877   9.380
   11    H    BE2   2           H        BE2   2   2.756   2.989   6.284
   12    H4   BE2   2           H4       BE2   2   0.019   4.189  10.892
   13    H5   BE2   2           H5       BE2   2  -1.264   2.116  10.475
   14    H6   BE2   2           H6       BE2   2  -0.762   0.713   8.539
   15    H    PHE   3           H        PHE   3  -0.294  -0.215   7.172
   16    HA   PHE   3           HA       PHE   3   1.550  -1.075   5.042
   17    HB2  PHE   3           HB2      PHE   3  -0.992  -2.306   6.196
   18    HB3  PHE   3           HB3      PHE   3  -0.023  -3.047   4.918
   19    HD1  PHE   3           HD1      PHE   3  -0.178  -2.248   8.524
   20    HD2  PHE   3           HD2      PHE   3   2.158  -4.048   5.389
   21    HE1  PHE   3           HE1      PHE   3   1.274  -3.332  10.235
   22    HE2  PHE   3           HE2      PHE   3   3.599  -5.157   7.093
   23    HZ   PHE   3           HZ       PHE   3   3.165  -4.790   9.520
   24    H    DPN   4           H        DPN   4   1.045  -1.118   2.930
   25    HA   DPN   4           HA       DPN   4   0.377  -0.135   1.038
   26    HB2  DPN   4           HB2      DPN   4  -0.711   1.724   2.850
   27    HB3  DPN   4           HB3      DPN   4  -0.266   1.923   1.162
   28    HD1  DPN   4           HD1      DPN   4  -3.048   1.533   3.513
   29    HD2  DPN   4           HD2      DPN   4  -1.953   1.734  -0.641
   30    HE1  DPN   4           HE1      DPN   4  -5.423   1.948   2.919
   31    HE2  DPN   4           HE2      DPN   4  -4.330   2.183  -1.246
   32    HZ   DPN   4           HZ       DPN   4  -6.071   2.275   0.536
   33    H    ASN   5           H        ASN   5  -0.089  -1.626  -0.195
   34    HA   ASN   5           HA       ASN   5  -2.714  -3.064   0.041
   35    HB2  ASN   5           HB2      ASN   5  -1.498  -1.729  -2.366
   36    HB3  ASN   5           HB3      ASN   5  -2.385  -3.222  -2.590
   37   HD21  ASN   5          HD21      ASN   5  -4.461   0.108  -2.389
   38   HD22  ASN   5          HD22      ASN   5  -2.756   0.029  -2.743
   39    H    LYS   6           H        LYS   6  -2.347  -5.095  -1.625
   40    HA   LYS   6           HA       LYS   6  -0.235  -6.657  -0.455
   41    HB2  LYS   6           HB2      LYS   6  -1.893  -7.120  -2.962
   42    HB3  LYS   6           HB3      LYS   6  -0.850  -8.326  -2.196
   43    HG2  LYS   6           HG2      LYS   6  -2.237  -8.137  -0.116
   44    HG3  LYS   6           HG3      LYS   6  -3.327  -7.044  -0.994
   45    HD2  LYS   6           HD2      LYS   6  -3.762  -8.816  -2.665
   46    HD3  LYS   6           HD3      LYS   6  -2.686  -9.914  -1.774
   47    HE2  LYS   6           HE2      LYS   6  -4.154  -9.700   0.226
   48    HE3  LYS   6           HE3      LYS   6  -5.250  -8.657  -0.701
   49    HZ1  LYS   6           HZ1      LYS   6  -6.014 -10.951  -0.676
   50    HZ2  LYS   6           HZ2      LYS   6  -4.605 -11.482  -1.350
   51    HZ3  LYS   6           HZ3      LYS   6  -5.623 -10.517  -2.219
   52    H    TYR   7           H        TYR   7   0.076  -4.223  -2.702
   53    HA   TYR   7           HA       TYR   7   2.510  -5.480  -3.871
   54    HB2  TYR   7           HB2      TYR   7   0.804  -3.469  -5.349
   55    HB3  TYR   7           HB3      TYR   7   2.025  -4.572  -5.995
   56    HD1  TYR   7           HD1      TYR   7   1.491  -7.137  -5.851
   57    HD2  TYR   7           HD2      TYR   7  -1.493  -4.076  -5.326
   58    HE1  TYR   7           HE1      TYR   7  -0.308  -8.805  -6.295
   59    HE2  TYR   7           HE2      TYR   7  -3.286  -5.758  -5.759
   60    HH   TYR   7           HH       TYR   7  -2.556  -9.156  -6.550
   61    H    VAL   8           H        VAL   8   0.921  -2.288  -3.263
   62    HA   VAL   8           HA       VAL   8   3.569  -1.042  -3.140
   63    HB   VAL   8           HB       VAL   8   1.633  -0.099  -4.497
   64   HG11  VAL   8          HG11      VAL   8   0.101  -0.279  -2.614
   65   HG12  VAL   8          HG12      VAL   8   0.188   1.348  -3.315
   66   HG13  VAL   8          HG13      VAL   8   1.021   0.981  -1.788
   67   HG21  VAL   8          HG21      VAL   8   2.452   2.183  -4.154
   68   HG22  VAL   8          HG22      VAL   8   3.814   1.048  -4.119
   69   HG23  VAL   8          HG23      VAL   8   3.183   1.730  -2.599
   70    H    ORN   9           H        ORN   9   4.254   0.228  -1.346
   71    HA   ORN   9           HA       ORN   9   3.006  -0.541   1.260
   72    HB2  ORN   9           HB2      ORN   9   5.917  -0.894   0.370
   73    HB3  ORN   9           HB3      ORN   9   5.456  -0.817   2.070
   74    HG2  ORN   9           HG2      ORN   9   5.350  -3.105   1.857
   75    HG3  ORN   9           HG3      ORN   9   3.701  -2.740   1.334
   76    HD2  ORN   9           HD2      ORN   9   4.537  -4.281  -0.279
   77    HD3  ORN   9           HD3      ORN   9   4.620  -2.705  -1.081
   78    HE1  ORN   9           HE1      ORN   9   6.963  -2.618  -0.482
   79    HE2  ORN   9           HE2      ORN   9   6.868  -4.111   0.211
   80    HE3  ORN   9          3HE       ORN   9   6.626  -3.938  -1.413
   81    H    LEU  10           H        LEU  10   3.392   1.009   2.967
   82    HA   LEU  10           HA       LEU  10   4.239   3.650   2.065
   83    HB2  LEU  10           HB2      LEU  10   1.586   2.750   2.335
   84    HB3  LEU  10           HB3      LEU  10   1.843   3.877   3.616
   85    HG   LEU  10           HG       LEU  10   0.786   4.955   1.747
   86   HD11  LEU  10          HD11      LEU  10   2.317   6.820   1.318
   87   HD12  LEU  10          HD12      LEU  10   3.693   5.858   1.897
   88   HD13  LEU  10          HD13      LEU  10   2.386   6.328   3.019
   89   HD21  LEU  10          HD21      LEU  10   1.602   3.422  -0.037
   90   HD22  LEU  10          HD22      LEU  10   3.191   4.221   0.034
   91   HD23  LEU  10          HD23      LEU  10   1.753   5.139  -0.463