*HEADER    ANTIMICROBIAL PROTEIN                   25-SEP-18   6MK8              
*TITLE     NMR STRUCTURE OF DATABASE DESIGNED AND IMPROVED ANTI-STAPHYLOCOCCAL   
*TITLE    2 PEPTIDE DFT503 BOUND TO MICELLES                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ANTI-STAPHYLOCOCCAL PEPTIDE DFT503;                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
*SOURCE   4 ORGANISM_TAXID: 32630;                                               
*SOURCE   5 OTHER_DETAILS: CHEMICAL SYNTHESIS                                    
*KEYWDS    ANTIMICROBIAL PEPTIDES, AMPHIPATHIC HELIX, LEUCINE-RICH PEPTIDES,     
*KEYWDS   2 DATABASE DESIGNED PEPTIDES, ANTIMICROBIAL PROTEIN                    
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    5                                                                     
*AUTHOR    G.WANG                                                                
*REVDAT   1   19-JUN-19 6MK8    0                                                
# Restraints file 1: G503_restraints.tbl
!The FOLLOWING IS A LIST OF NMR RESTRAINTS OBTAINED FROM THE STRUCTURAL CALCULATIONS OF DFT503
!THIS PART CONTAINS DISTANCE INFORMATION.
! pck2xplr.nawk Table; Input File: noe1027
!   Date: Mon Oct 27 12:12:08 EST 2014
!   Path: /hbar1/gswang/G503/g503sds40_wgnoesy_25c55_102314.fid
!
!@ BEGIN_XPLR_PCK_SUM
! LBL   File-Name                   All   Intra  Seq.  Short   Long
! A   noe1027                        83    35     30     18      0
!    Total                           83    35     30     18      0

!@ END_XPLR_PCK_SUM
!@ BEGIN_XPLR_NOE_FILE
!
! 1
assign (resid   1 and name  HA2 ) (resid   2 and name   HN )  3.0  1.2  0.5 ! A.34   at 9.67e+04
assign (resid   1 and name  HA1 ) (resid   2 and name   HN )  3.0  1.2  0.5 ! A.33   at 1.18e+05

! 2
assign (resid   2 and name   HN ) (resid   2 and name HD2# )  3.0  1.2  1.5 ! A.65   at 3.91e+04
assign (resid   2 and name   HN ) (resid   2 and name HD1# )  3.0  1.2  1.5 ! A.64   at 3.96e+04
assign (resid   2 and name   HN ) (resid   2 and name   HG )  3.0  1.2  0.8 ! A.63   at 7.23e+04
assign (resid   2 and name   HN ) (resid   2 and name  HB# )  3.0  1.2  2.0 ! A.62   at 2.36e+05
assign (resid   2 and name HD2# ) (resid   3 and name   HN )  3.0  1.2  1.5 ! A.72   at 3.92e+04
assign (resid   2 and name   HG ) (resid   3 and name   HN )  3.0  1.2  0.8 ! A.74   at 5.98e+04
assign (resid   2 and name  HB# ) (resid   3 and name   HN )  3.0  1.2  2.0 ! A.73   at 6.40e+04
assign (resid   2 and name   HN ) (resid   3 and name   HN )  3.0  1.2  0.5 ! A.1    at 7.03e+04
assign (resid   2 and name   HA ) (resid   3 and name   HN )  3.0  1.2  0.5 ! A.31   at 9.53e+04
assign (resid   2 and name   HA ) (resid   5 and name   HN )  4.0  2.2  1.0 ! A.32   at 2.32e+04

! 3
assign (resid   3 and name   HN ) (resid   3 and name  HB# )  3.0  1.2  2.0 ! A.46   at 1.24e+05
assign (resid   3 and name  HB# ) (resid   4 and name   HN )  3.0  1.2  2.0 ! A.41   at 5.08e+04
assign (resid   3 and name   HN ) (resid   4 and name   HN )  3.0  1.2  0.5 ! A.6    at 6.77e+04
assign (resid   3 and name   HA ) (resid   4 and name   HN )  3.0  1.2  0.5 ! A.40   at 7.48e+04
assign (resid   3 and name   HN ) (resid   5 and name   HN )  4.0  2.2  2.0 ! A.8    at 1.55e+04
assign (resid   3 and name   HA ) (resid   5 and name   HN )  4.0  2.2  1.0 ! A.54   at 2.49e+04

! 4
assign (resid   4 and name   HN ) (resid   4 and name  HB1 )  3.0  1.2  0.8 ! A.76   at 1.43e+05
assign (resid   4 and name   HN ) (resid   4 and name  HB2 )  3.0  1.2  0.8 ! A.77   at 1.55e+05
assign (resid   4 and name   HA ) (resid   5 and name   HN )  3.0  1.2  0.8 ! A.38   at 3.68e+04
assign (resid   4 and name   HN ) (resid   5 and name   HN )  3.0  1.2  0.5 ! A.11   at 6.12e+04
assign (resid   4 and name  HB2 ) (resid   5 and name   HN )  3.0  1.2  0.8 ! A.87   at 8.92e+04
assign (resid   4 and name   HA ) (resid   6 and name   HN )  4.0  2.2  1.0 ! A.52   at 1.87e+04
assign (resid   4 and name   HN ) (resid   6 and name   HN )  4.0  2.2  1.0 ! A.16   at 2.47e+04

! 5
assign (resid   5 and name   HN ) (resid   5 and name  HB1 )  3.0  1.2  0.8 ! A.86   at 1.81e+05
assign (resid   5 and name  HB2 ) (resid   6 and name   HN )  3.0  1.2  0.8 ! A.90   at 4.89e+04
assign (resid   5 and name  HB1 ) (resid   6 and name   HN )  3.0  1.2  0.8 ! A.93   at 7.03e+04
assign (resid   5 and name   HN ) (resid   6 and name   HN )  3.0  1.2  0.5 ! A.13   at 1.05e+05
assign (resid   5 and name   HA ) (resid   8 and name   HN )  3.0  1.2  0.8 ! A.43   at 2.82e+04

! 6
assign (resid   6 and name   HN ) (resid   6 and name  HB# )  3.0  1.2  2.0 ! A.89   at 2.36e+05
assign (resid   6 and name   HA ) (resid   9 and name   HN )  3.0  1.2  0.8 ! A.49   at 6.03e+04

! 7
assign (resid   7 and name   HN ) (resid   8 and name   HN )  4.0  2.2  1.0 ! A.14   at 2.60e+04
assign (resid   7 and name   HA ) (resid  10 and name   HN )  3.0  1.2  0.8 ! A.45   at 2.87e+04

! 8
assign (resid   8 and name   HN ) (resid   8 and name   HG )  3.0  1.2  0.8 ! A.80   at 3.64e+04
assign (resid   8 and name   HN ) (resid   8 and name  HB# )  3.0  1.2  2.0 ! A.79   at 4.65e+04
assign (resid   8 and name   HN ) (resid   9 and name   HN )  3.0  1.2  0.5 ! A.4    at 2.95e+04
assign (resid   8 and name   HA ) (resid   9 and name   HN )  3.0  1.2  0.8 ! A.48   at 4.20e+04
assign (resid   8 and name   HG ) (resid   9 and name   HN )  3.0  1.2  0.8 ! A.67   at 8.11e+04
assign (resid   8 and name  HB# ) (resid   9 and name   HN )  3.0  1.2  2.0 ! A.66   at 8.62e+04
assign (resid   8 and name   HA ) (resid  11 and name   HN )  3.0  1.2  0.8 ! A.56   at 6.42e+04

! 9
assign (resid   9 and name  HA# ) (resid  10 and name   HN )  3.0  1.2  2.0 ! A.36   at 3.45e+04
assign (resid   9 and name   HN ) (resid  10 and name   HN )  3.0  1.2  0.5 ! A.2    at 6.07e+04
assign (resid   9 and name   HN ) (resid  11 and name   HN )  4.0  2.2  2.0 ! A.7    at 1.53e+04
assign (resid   9 and name  HA# ) (resid  12 and name   HN )  4.0  2.2  2.5 ! A.37   at 1.42e+04
assign (resid   9 and name  HA# ) (resid  12 and name   HB# ) 3.0  1.2  2.3 ! A.102  at 3.56e+04 
assign (resid   9 and name  HA# ) (resid  12 and name   HG )  4.0  2.2  2.5 ! A.add
assign (resid   9 and name   HN ) (resid  12 and name   HN )  4.0  2.2  1.0 ! A.5    at 1.79e+04
assign (resid   9 and name  HA# ) (resid  12 and name  HD* )  3.0  1.2  2.8 ! A.104  at 8.31e+04

! 10
assign (resid  10 and name   HN ) (resid  10 and name   HG )  3.0  1.2  0.8 ! A.69   at 4.26e+04
assign (resid  10 and name   HN ) (resid  10 and name  HG* )  3.0  1.2  2.5 ! A.70   at 7.16e+04
assign (resid  10 and name   HN ) (resid  10 and name  HB# )  3.0  1.2  2.0 ! A.68   at 1.23e+05
assign (resid  10 and name   HN ) (resid  11 and name  HB# )  4.0  2.2  3.5 ! A.71   at 1.49e+04
assign (resid  10 and name   HN ) (resid  11 and name   HN )  3.0  1.2  0.5 ! A.9    at 5.31e+04
assign (resid  10 and name   HG ) (resid  11 and name   HN )  3.0  1.2  0.8 ! A.83   at 8.01e+04
assign (resid  10 and name  HB# ) (resid  11 and name   HN )  3.0  1.2  2.0 ! A.82   at 9.61e+04
assign (resid  10 and name   HN ) (resid  12 and name   HN )  4.0  2.2  2.0 ! A.15   at 1.37e+04
assign (resid  10 and name   HA ) (resid  12 and name   HN )  3.0  1.2  0.8 ! A.59   at 8.36e+04
assign (resid  10 and name   HA ) (resid  13 and name   H2 )  4.0  2.2  1.0 ! A.22   at 2.13e+04
assign (resid  10 and name   HA ) (resid  13 and name   H1 )  3.0  1.2  0.3 ! A.21   at 3.73e+04

! 11
assign (resid  11 and name  HZ# ) (resid  11 and name  HG1 )  4.0  2.2  2.5 ! A.111  at 1.28e+04
assign (resid  11 and name  HZ# ) (resid  11 and name  HD# )  4.0  2.2  2.0 ! A.110  at 2.80e+04
assign (resid  11 and name   HN ) (resid  11 and name  HG2 )  3.0  1.2  1.8 ! A.84   at 3.16e+04
assign (resid  11 and name   HN ) (resid  11 and name  HD# )  3.0  1.2  2.0 ! A.85   at 4.92e+04
assign (resid  11 and name   HN ) (resid  11 and name  HB# )  3.0  1.2  2.0 ! A.81   at 3.08e+05
assign (resid  11 and name  HB# ) (resid  12 and name   HN )  3.0  1.2  2.0 ! A.97   at 7.35e+04
assign (resid  11 and name   HN ) (resid  12 and name   HN )  3.0  1.2  0.5 ! A.12   at 8.58e+04

! 12
assign (resid  12 and name   HN ) (resid  12 and name   HG )  3.0  1.2  0.8 ! A.100  at 7.43e+04
assign (resid  12 and name   HN ) (resid  12 and name  HD* )  3.0  1.2  2.5 ! A.107  at 1.16e+05
assign (resid  12 and name   HN ) (resid  12 and name  HB# )  3.0  1.2  2.0 ! A.98   at 1.46e+05

! 13
assign (resid  13 and name   H2 ) (resid  13 and name   HG )  4.0  2.2  2.0 ! A.26   at 1.52e+04
assign (resid  13 and name   H2 ) (resid  13 and name   HA )  4.0  2.2  1.0 ! A.20   at 1.73e+04
assign (resid  13 and name   H2 ) (resid  13 and name  HB# )  4.0  2.2  2.5 ! A.24   at 1.87e+04
assign (resid  13 and name   HN ) (resid  13 and name   H2 )  4.0  2.2  1.0 ! A.18   at 1.90e+04
assign (resid  13 and name   H1 ) (resid  13 and name   HG )  4.0  2.2  1.0 ! A.25   at 2.38e+04
assign (resid  13 and name   H1 ) (resid  13 and name   HA )  4.0  2.2  1.0 ! A.19   at 2.63e+04
assign (resid  13 and name   H2 ) (resid  13 and name  HD* )  3.0  1.2  2.3 ! A.28   at 3.02e+04
assign (resid  13 and name   H1 ) (resid  13 and name  HB# )  3.0  1.2  1.8 ! A.23   at 3.09e+04
assign (resid  13 and name   HN ) (resid  13 and name   H1 )  3.0  1.2  0.8 ! A.17   at 3.30e+04
assign (resid  13 and name   H1 ) (resid  13 and name  HD* )  3.0  1.2  2.3 ! A.27   at 3.87e+04
assign (resid  13 and name   HN ) (resid  13 and name   HG )  3.0  1.2  0.8 ! A.96   at 7.57e+04
assign (resid  13 and name   HN ) (resid  13 and name  HD* )  3.0  1.2  2.5 ! A.106  at 7.87e+04
assign (resid  13 and name   HN ) (resid  13 and name  HB# )  3.0  1.2  2.0 ! A.94   at 1.27e+05

!THIS PART CONTAINS THE ANGLE RESTRAINTS DERIVED FROM A SET OF HETERONUCLEAR CHEMICAL CHIFTS OF DFT503 BOUND TO SDS MICEES
!@ END_XPLR_NOE_FILE
!! phi and phi angles for G503sds #Gus Oct 27 2014
!! 2
assign (resid 1 and name  C) (resid 2 and name  N)
       (resid 2 and name CA) (resid 2 and name  C)   1 -59.00 10.00  2 !
assign (resid 2 and name  N) (resid 2 and name CA)
       (resid 2 and name  C) (resid 3 and name  N)   1 -34.00 20.00  2 !

!! 3
assign (resid 2 and name  C) (resid 3 and name  N)
       (resid 3 and name CA) (resid 3 and name  C)   1 -61.00 10.00  2 !
assign (resid 3 and name  N) (resid 3 and name CA)
       (resid 3 and name  C) (resid 4 and name  N)   1 -40.00 10.00  2 !
!! 4
assign (resid 3 and name  C) (resid 4 and name  N)
       (resid 4 and name CA) (resid 4 and name  C)   1 -65.00 10.00  2 !
assign (resid 4 and name  N) (resid 4 and name CA)
       (resid 4 and name  C) (resid 5 and name  N)   1 -34.00 10.00  2 !

!! 5
assign (resid 4 and name  C) (resid 5 and name  N)
       (resid 5 and name CA) (resid 5 and name  C)   1 -64.00 10.00  2 !
assign (resid 5 and name  N) (resid 5 and name CA)
       (resid 5 and name  C) (resid 6 and name  N)   1 -41.00 10.00  2 !

!! 6      
assign (resid 5 and name  C) (resid 6 and name  N)
       (resid 6 and name CA) (resid 6 and name  C)   1 -63.00 10.00  2 !
assign (resid 6 and name  N) (resid 6 and name CA)
       (resid 6 and name  C) (resid 7 and name  N)   1 -39.00 10.00  2 ! 
!! 7
assign (resid 6 and name  C) (resid 7 and name  N)
       (resid 7 and name CA) (resid 7 and name  C)   1 -62.00 10.00  2 !
assign (resid 7 and name  N) (resid 7 and name CA)
       (resid 7 and name  C) (resid 8 and name  N)   1 -44.00 10.00  2 ! 
!! 8
assign (resid 7 and name  C) (resid 8 and name  N)
       (resid 8 and name CA) (resid 8 and name  C)   1 -64.00 10.00  2 !
assign (resid 8 and name  N) (resid 8 and name CA)
       (resid 8 and name  C) (resid 9 and name  N)   1 -39.00 10.00  2 ! 
!! 9
assign (resid 8 and name  C) (resid 9 and name  N)
       (resid 9 and name CA) (resid 9 and name  C)   1 -63.00 10.00  2 !
assign (resid 9 and name  N) (resid 9 and name CA)
       (resid 9 and name  C) (resid 10 and name N)   1 -40.00 10.00  2 ! 
!! 10
assign (resid 9 and name  C) (resid 10 and name  N)
       (resid 10 and name CA) (resid 10 and name  C)   1 -66.00 10.00  2 !
assign (resid 10 and name  N) (resid 10 and name CA)
       (resid 10 and name  C) (resid 11 and name  N)   1 -40.00 20.00  2 ! 
!! 11
assign (resid 10 and name  C) (resid 11 and name  N)
       (resid 11 and name CA) (resid 11 and name  C)   1 -62.00 10.00  2 !
assign (resid 11 and name  N) (resid 11 and name CA)
       (resid 11 and name  C)  (resid 12 and name N)   1 -39.00 10.00  2 ! 
!! 12
assign (resid 11 and name  C) (resid 12 and name  N)
       (resid 12 and name CA) (resid 12 and name  C)   1 -71.00 10.00  2 !
assign (resid 12 and name  N) (resid 12 and name CA)
       (resid 12 and name  C)  (resid 13 and name N)   1 -36.00 20.00  2 !


!END
!THE END of DFT503 structural restraints
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   GLY   1          1HT       GLY   1 -11.573   2.832   0.773
    2    H2   GLY   1          2HT       GLY   1 -10.088   2.436   1.497
    3    H3   GLY   1          3HT       GLY   1 -11.533   1.787   2.109
    4    HA2  GLY   1          2HA       GLY   1 -11.796   0.315   0.372
    5    HA3  GLY   1          1HA       GLY   1 -10.744   1.262  -0.679
    6    H    LEU   2           H        LEU   2 -10.658  -1.610   0.230
    7    HA   LEU   2           HA       LEU   2  -8.424  -1.920   1.975
    8    HB2  LEU   2          2HB       LEU   2  -8.415  -4.269   0.748
    9    HB3  LEU   2          1HB       LEU   2  -9.682  -3.857   1.901
   10    HG   LEU   2           HG       LEU   2 -10.122  -3.057  -0.946
   11   HD11  LEU   2          1HD1      LEU   2 -11.021  -5.323  -1.461
   12   HD12  LEU   2          2HD1      LEU   2 -10.355  -5.909   0.063
   13   HD13  LEU   2          3HD1      LEU   2  -9.276  -5.336  -1.209
   14   HD21  LEU   2          1HD2      LEU   2 -11.670  -2.714   1.129
   15   HD22  LEU   2          2HD2      LEU   2 -12.035  -4.429   0.944
   16   HD23  LEU   2          3HD2      LEU   2 -12.395  -3.304  -0.366
   17    H    SER   3           H        SER   3  -8.735  -1.101  -1.332
   18    HA   SER   3           HA       SER   3  -6.229  -2.117  -2.261
   19    HB2  SER   3          2HB       SER   3  -6.620  -0.532  -4.166
   20    HB3  SER   3          1HB       SER   3  -7.956  -1.639  -3.866
   21    HG   SER   3           HG       SER   3  -7.722   1.108  -3.284
   22    H    LEU   4           H        LEU   4  -7.253   0.802  -0.647
   23    HA   LEU   4           HA       LEU   4  -5.182   2.545  -1.259
   24    HB2  LEU   4          2HB       LEU   4  -7.290   2.971   0.130
   25    HB3  LEU   4          1HB       LEU   4  -6.382   2.327   1.496
   26    HG   LEU   4           HG       LEU   4  -4.538   4.051   0.650
   27   HD11  LEU   4          1HD1      LEU   4  -5.410   6.000  -0.399
   28   HD12  LEU   4          2HD1      LEU   4  -7.077   5.496  -0.127
   29   HD13  LEU   4          3HD1      LEU   4  -6.085   4.655  -1.317
   30   HD21  LEU   4          1HD2      LEU   4  -5.468   4.169   2.868
   31   HD22  LEU   4          2HD2      LEU   4  -7.028   4.708   2.247
   32   HD23  LEU   4          3HD2      LEU   4  -5.628   5.776   2.161
   33    H    LEU   5           H        LEU   5  -5.286   0.061   1.297
   34    HA   LEU   5           HA       LEU   5  -2.848   0.695   2.518
   35    HB2  LEU   5          2HB       LEU   5  -2.920  -1.482   3.509
   36    HB3  LEU   5          1HB       LEU   5  -4.572  -0.890   3.402
   37    HG   LEU   5           HG       LEU   5  -4.328  -2.181   0.996
   38   HD11  LEU   5          1HD1      LEU   5  -2.713  -3.729   3.044
   39   HD12  LEU   5          2HD1      LEU   5  -2.117  -3.085   1.515
   40   HD13  LEU   5          3HD1      LEU   5  -3.298  -4.394   1.521
   41   HD21  LEU   5          1HD2      LEU   5  -6.170  -2.391   2.648
   42   HD22  LEU   5          2HD2      LEU   5  -5.147  -3.436   3.633
   43   HD23  LEU   5          3HD2      LEU   5  -5.662  -3.964   2.032
   44    H    LEU   6           H        LEU   6  -3.531  -1.360  -0.274
   45    HA   LEU   6           HA       LEU   6  -0.965  -2.468  -0.584
   46    HB2  LEU   6          2HB       LEU   6  -3.260  -1.954  -2.452
   47    HB3  LEU   6          1HB       LEU   6  -1.720  -2.517  -3.099
   48    HG   LEU   6           HG       LEU   6  -2.902  -3.940  -0.731
   49   HD11  LEU   6          1HD1      LEU   6  -4.004  -5.482  -2.466
   50   HD12  LEU   6          2HD1      LEU   6  -3.825  -4.145  -3.602
   51   HD13  LEU   6          3HD1      LEU   6  -4.808  -3.945  -2.151
   52   HD21  LEU   6          1HD2      LEU   6  -0.644  -4.527  -1.535
   53   HD22  LEU   6          2HD2      LEU   6  -1.287  -4.814  -3.152
   54   HD23  LEU   6          3HD2      LEU   6  -1.763  -5.860  -1.814
   55    H    SER   7           H        SER   7  -2.348   0.579  -1.743
   56    HA   SER   7           HA       SER   7  -0.347   1.408  -3.475
   57    HB2  SER   7          2HB       SER   7  -1.704   3.277  -1.535
   58    HB3  SER   7          1HB       SER   7  -1.145   3.621  -3.169
   59    HG   SER   7           HG       SER   7  -3.236   3.236  -3.487
   60    H    LEU   8           H        LEU   8  -0.507   1.775   0.055
   61    HA   LEU   8           HA       LEU   8   2.037   3.098   0.226
   62    HB2  LEU   8          2HB       LEU   8   0.713   1.636   2.502
   63    HB3  LEU   8          1HB       LEU   8   1.710   3.090   2.553
   64    HG   LEU   8           HG       LEU   8  -1.079   2.864   1.387
   65   HD11  LEU   8          1HD1      LEU   8   0.062   4.239   3.835
   66   HD12  LEU   8          2HD1      LEU   8  -1.148   2.955   3.796
   67   HD13  LEU   8          3HD1      LEU   8  -1.551   4.564   3.200
   68   HD21  LEU   8          1HD2      LEU   8   0.108   4.427   0.027
   69   HD22  LEU   8          2HD2      LEU   8   0.955   5.105   1.418
   70   HD23  LEU   8          3HD2      LEU   8  -0.769   5.407   1.202
   71    H    GLY   9           H        GLY   9   0.897  -0.182   0.242
   72    HA2  GLY   9          2HA       GLY   9   3.013  -1.522   1.463
   73    HA3  GLY   9          1HA       GLY   9   1.988  -2.200   0.203
   74    H    LEU  10           H        LEU  10   2.671  -0.423  -1.914
   75    HA   LEU  10           HA       LEU  10   5.160  -1.632  -2.709
   76    HB2  LEU  10          2HB       LEU  10   4.769  -0.713  -4.850
   77    HB3  LEU  10          1HB       LEU  10   3.170  -1.113  -4.228
   78    HG   LEU  10           HG       LEU  10   3.456   1.450  -3.297
   79   HD11  LEU  10          1HD1      LEU  10   4.524   2.836  -4.883
   80   HD12  LEU  10          2HD1      LEU  10   4.580   1.556  -6.095
   81   HD13  LEU  10          3HD1      LEU  10   5.644   1.488  -4.690
   82   HD21  LEU  10          1HD2      LEU  10   2.416   0.640  -6.032
   83   HD22  LEU  10          2HD2      LEU  10   1.953   2.087  -5.135
   84   HD23  LEU  10          3HD2      LEU  10   1.518   0.491  -4.521
   85    H    LYS  11           H        LYS  11   4.212   1.392  -1.316
   86    HA   LYS  11           HA       LYS  11   6.480   2.920  -2.103
   87    HB2  LYS  11          2HB       LYS  11   4.566   4.107  -1.300
   88    HB3  LYS  11          1HB       LYS  11   4.539   3.185   0.202
   89    HG2  LYS  11          2HG       LYS  11   7.077   4.625  -0.380
   90    HG3  LYS  11          1HG       LYS  11   5.686   5.644  -0.022
   91    HD2  LYS  11          2HD       LYS  11   5.490   4.865   2.151
   92    HD3  LYS  11          1HD       LYS  11   6.192   3.294   1.769
   93    HE2  LYS  11          2HE       LYS  11   7.909   5.750   1.558
   94    HE3  LYS  11          1HE       LYS  11   7.591   5.052   3.146
   95    HZ1  LYS  11          1HZ       LYS  11   8.265   3.076   1.191
   96    HZ2  LYS  11          2HZ       LYS  11   8.932   3.349   2.730
   97    HZ3  LYS  11          3HZ       LYS  11   9.498   4.224   1.389
   98    H    LEU  12           H        LEU  12   5.879   0.557   0.390
   99    HA   LEU  12           HA       LEU  12   8.005   1.167   2.138
  100    HB2  LEU  12          2HB       LEU  12   6.273  -1.174   1.583
  101    HB3  LEU  12          1HB       LEU  12   7.808  -1.537   2.359
  102    HG   LEU  12           HG       LEU  12   5.801  -1.050   3.891
  103   HD11  LEU  12          1HD1      LEU  12   8.308  -0.971   4.480
  104   HD12  LEU  12          2HD1      LEU  12   7.205  -0.114   5.554
  105   HD13  LEU  12          3HD1      LEU  12   8.155   0.782   4.369
  106   HD21  LEU  12          1HD2      LEU  12   6.423   1.852   3.590
  107   HD22  LEU  12          2HD2      LEU  12   4.917   1.065   4.052
  108   HD23  LEU  12          3HD2      LEU  12   5.391   1.126   2.358
  109    H    LEU  13           H        LEU  13   7.869  -1.264  -0.472
  110    HA   LEU  13           HA       LEU  13  10.408  -0.684  -1.527
  111    HB2  LEU  13          2HB       LEU  13  11.588  -2.781  -0.701
  112    HB3  LEU  13          1HB       LEU  13  11.431  -1.473   0.467
  113    HG   LEU  13           HG       LEU  13   9.075  -3.126   0.630
  114   HD11  LEU  13          1HD1      LEU  13  11.713  -4.607   0.822
  115   HD12  LEU  13          2HD1      LEU  13  10.407  -4.935  -0.316
  116   HD13  LEU  13          3HD1      LEU  13  10.169  -5.227   1.407
  117   HD21  LEU  13          1HD2      LEU  13   9.711  -3.276   2.955
  118   HD22  LEU  13          2HD2      LEU  13  10.144  -1.660   2.398
  119   HD23  LEU  13          3HD2      LEU  13  11.390  -2.893   2.575
  120    HN1  NH2  14          2HN       NH2  14   7.899  -2.928  -3.311
  121    HN2  NH2  14           H        NH2  14   7.671  -1.544  -2.354
  Start of MODEL    2
    1    H1   GLY   1          1HT       GLY   1 -11.549  -0.581  -0.781
    2    H2   GLY   1          2HT       GLY   1 -12.381  -1.105   0.604
    3    H3   GLY   1          3HT       GLY   1 -10.964  -1.900   0.110
    4    HA2  GLY   1          2HA       GLY   1 -10.619   0.927   0.556
    5    HA3  GLY   1          1HA       GLY   1 -11.065   0.013   1.998
    6    H    LEU   2           H        LEU   2  -9.856  -2.466   0.945
    7    HA   LEU   2           HA       LEU   2  -7.277  -2.205   2.073
    8    HB2  LEU   2          2HB       LEU   2  -6.903  -4.496   1.197
    9    HB3  LEU   2          1HB       LEU   2  -8.435  -4.342   2.053
   10    HG   LEU   2           HG       LEU   2  -9.195  -3.698  -0.509
   11   HD11  LEU   2          1HD1      LEU   2  -8.186  -5.409  -1.986
   12   HD12  LEU   2          2HD1      LEU   2  -7.072  -5.858  -0.695
   13   HD13  LEU   2          3HD1      LEU   2  -6.980  -4.255  -1.422
   14   HD21  LEU   2          1HD2      LEU   2 -10.337  -5.271   1.000
   15   HD22  LEU   2          2HD2      LEU   2  -9.062  -6.461   0.741
   16   HD23  LEU   2          3HD2      LEU   2 -10.119  -5.997  -0.591
   17    H    SER   3           H        SER   3  -8.482  -1.842  -1.177
   18    HA   SER   3           HA       SER   3  -6.142  -2.185  -2.663
   19    HB2  SER   3          2HB       SER   3  -7.202  -0.703  -4.327
   20    HB3  SER   3          1HB       SER   3  -8.340  -1.892  -3.701
   21    HG   SER   3           HG       SER   3  -8.885   0.521  -3.802
   22    H    LEU   4           H        LEU   4  -7.381   0.706  -1.009
   23    HA   LEU   4           HA       LEU   4  -5.375   2.495  -1.851
   24    HB2  LEU   4          2HB       LEU   4  -7.584   3.016  -0.650
   25    HB3  LEU   4          1HB       LEU   4  -6.735   2.610   0.840
   26    HG   LEU   4           HG       LEU   4  -4.910   4.284  -0.130
   27   HD11  LEU   4          1HD1      LEU   4  -6.341   4.530  -2.257
   28   HD12  LEU   4          2HD1      LEU   4  -5.778   6.021  -1.502
   29   HD13  LEU   4          3HD1      LEU   4  -7.442   5.487  -1.264
   30   HD21  LEU   4          1HD2      LEU   4  -6.203   6.162   1.024
   31   HD22  LEU   4          2HD2      LEU   4  -5.963   4.699   1.980
   32   HD23  LEU   4          3HD2      LEU   4  -7.523   5.007   1.218
   33    H    LEU   5           H        LEU   5  -5.558   0.296   0.917
   34    HA   LEU   5           HA       LEU   5  -3.276   1.128   2.296
   35    HB2  LEU   5          2HB       LEU   5  -5.138  -0.734   2.779
   36    HB3  LEU   5          1HB       LEU   5  -3.878  -1.794   2.157
   37    HG   LEU   5           HG       LEU   5  -3.627  -1.643   4.561
   38   HD11  LEU   5          1HD1      LEU   5  -1.588  -1.477   2.962
   39   HD12  LEU   5          2HD1      LEU   5  -1.343  -1.096   4.666
   40   HD13  LEU   5          3HD1      LEU   5  -1.502   0.205   3.488
   41   HD21  LEU   5          1HD2      LEU   5  -3.801   0.285   5.792
   42   HD22  LEU   5          2HD2      LEU   5  -4.725   0.833   4.395
   43   HD23  LEU   5          3HD2      LEU   5  -3.026   1.275   4.558
   44    H    LEU   6           H        LEU   6  -3.632  -1.124  -0.410
   45    HA   LEU   6           HA       LEU   6  -1.071  -2.183  -0.523
   46    HB2  LEU   6          2HB       LEU   6  -2.964  -2.887  -1.963
   47    HB3  LEU   6          1HB       LEU   6  -2.803  -1.389  -2.876
   48    HG   LEU   6           HG       LEU   6  -0.274  -2.900  -2.572
   49   HD11  LEU   6          1HD1      LEU   6  -2.595  -4.026  -4.167
   50   HD12  LEU   6          2HD1      LEU   6  -1.760  -4.808  -2.824
   51   HD13  LEU   6          3HD1      LEU   6  -0.918  -4.541  -4.349
   52   HD21  LEU   6          1HD2      LEU   6  -0.506  -0.915  -4.020
   53   HD22  LEU   6          2HD2      LEU   6  -1.766  -1.730  -4.946
   54   HD23  LEU   6          3HD2      LEU   6  -0.112  -2.340  -4.980
   55    H    SER   7           H        SER   7  -2.249   0.957  -1.605
   56    HA   SER   7           HA       SER   7  -0.132   1.819  -3.173
   57    HB2  SER   7          2HB       SER   7  -2.311   3.042  -2.638
   58    HB3  SER   7          1HB       SER   7  -1.520   3.592  -1.164
   59    HG   SER   7           HG       SER   7   0.010   3.865  -3.422
   60    H    LEU   8           H        LEU   8  -0.469   1.974   0.363
   61    HA   LEU   8           HA       LEU   8   2.100   3.183   0.767
   62    HB2  LEU   8          2HB       LEU   8   0.619   1.615   2.864
   63    HB3  LEU   8          1HB       LEU   8   1.632   3.046   3.061
   64    HG   LEU   8           HG       LEU   8  -1.100   2.932   1.750
   65   HD11  LEU   8          1HD1      LEU   8  -1.235   2.911   4.171
   66   HD12  LEU   8          2HD1      LEU   8  -1.646   4.532   3.613
   67   HD13  LEU   8          3HD1      LEU   8  -0.049   4.212   4.290
   68   HD21  LEU   8          1HD2      LEU   8   0.949   5.150   1.987
   69   HD22  LEU   8          2HD2      LEU   8  -0.757   5.461   1.663
   70   HD23  LEU   8          3HD2      LEU   8   0.202   4.524   0.517
   71    H    GLY   9           H        GLY   9   0.883  -0.074   0.518
   72    HA2  GLY   9          2HA       GLY   9   3.034  -1.453   1.729
   73    HA3  GLY   9          1HA       GLY   9   1.920  -2.129   0.544
   74    H    LEU  10           H        LEU  10   2.395  -0.594  -1.672
   75    HA   LEU  10           HA       LEU  10   4.760  -1.746  -2.715
   76    HB2  LEU  10          2HB       LEU  10   3.445  -1.317  -4.512
   77    HB3  LEU  10          1HB       LEU  10   2.571  -0.045  -3.669
   78    HG   LEU  10           HG       LEU  10   4.427   1.529  -4.117
   79   HD11  LEU  10          1HD1      LEU  10   5.884  -0.850  -4.626
   80   HD12  LEU  10          2HD1      LEU  10   6.464   0.808  -4.775
   81   HD13  LEU  10          3HD1      LEU  10   5.772  -0.011  -6.172
   82   HD21  LEU  10          1HD2      LEU  10   4.128   1.592  -6.628
   83   HD22  LEU  10          2HD2      LEU  10   2.622   1.492  -5.714
   84   HD23  LEU  10          3HD2      LEU  10   3.275   0.053  -6.499
   85    H    LYS  11           H        LYS  11   3.998   1.455  -1.454
   86    HA   LYS  11           HA       LYS  11   6.260   2.877  -2.187
   87    HB2  LYS  11          2HB       LYS  11   4.311   3.841  -1.007
   88    HB3  LYS  11          1HB       LYS  11   4.789   2.994   0.460
   89    HG2  LYS  11          2HG       LYS  11   7.122   4.330  -0.281
   90    HG3  LYS  11          1HG       LYS  11   5.856   5.477  -0.700
   91    HD2  LYS  11          2HD       LYS  11   6.191   6.042   1.522
   92    HD3  LYS  11          1HD       LYS  11   4.926   4.831   1.708
   93    HE2  LYS  11          2HE       LYS  11   7.912   4.348   1.969
   94    HE3  LYS  11          1HE       LYS  11   6.750   4.397   3.293
   95    HZ1  LYS  11          1HZ       LYS  11   6.201   2.556   1.096
   96    HZ2  LYS  11          2HZ       LYS  11   5.907   2.379   2.758
   97    HZ3  LYS  11          3HZ       LYS  11   7.472   2.150   2.139
   98    H    LEU  12           H        LEU  12   5.858   0.411   0.269
   99    HA   LEU  12           HA       LEU  12   8.450   0.880   1.474
  100    HB2  LEU  12          2HB       LEU  12   6.073  -0.610   2.109
  101    HB3  LEU  12          1HB       LEU  12   7.455  -1.699   2.171
  102    HG   LEU  12           HG       LEU  12   7.493   1.010   3.521
  103   HD11  LEU  12          1HD1      LEU  12   6.976  -0.276   5.623
  104   HD12  LEU  12          2HD1      LEU  12   6.570  -1.663   4.611
  105   HD13  LEU  12          3HD1      LEU  12   5.623  -0.180   4.495
  106   HD21  LEU  12          1HD2      LEU  12   9.242  -0.144   4.891
  107   HD22  LEU  12          2HD2      LEU  12   9.669  -0.057   3.183
  108   HD23  LEU  12          3HD2      LEU  12   9.065  -1.566   3.865
  109    H    LEU  13           H        LEU  13   7.211  -0.877  -1.193
  110    HA   LEU  13           HA       LEU  13   9.728  -2.429  -1.394
  111    HB2  LEU  13          2HB       LEU  13   7.185  -3.120  -2.850
  112    HB3  LEU  13          1HB       LEU  13   8.561  -4.158  -2.474
  113    HG   LEU  13           HG       LEU  13   6.701  -2.957  -0.400
  114   HD11  LEU  13          1HD1      LEU  13   6.817  -5.709  -1.653
  115   HD12  LEU  13          2HD1      LEU  13   5.458  -4.583  -1.662
  116   HD13  LEU  13          3HD1      LEU  13   5.952  -5.358  -0.157
  117   HD21  LEU  13          1HD2      LEU  13   7.844  -4.743   1.022
  118   HD22  LEU  13          2HD2      LEU  13   8.856  -3.374   0.564
  119   HD23  LEU  13          3HD2      LEU  13   9.013  -4.909  -0.289
  120    HN1  NH2  14          2HN       NH2  14   8.384  -0.872  -4.935
  121    HN2  NH2  14           H        NH2  14   7.297  -1.688  -3.919
  Start of MODEL    3
    1    H1   GLY   1          1HT       GLY   1 -13.253   0.690   0.296
    2    H2   GLY   1          2HT       GLY   1 -12.257   0.655   1.673
    3    H3   GLY   1          3HT       GLY   1 -12.412  -0.728   0.698
    4    HA2  GLY   1          2HA       GLY   1 -11.367   0.467  -1.155
    5    HA3  GLY   1          1HA       GLY   1 -11.130   1.838  -0.069
    6    H    LEU   2           H        LEU   2 -10.763  -1.691   0.324
    7    HA   LEU   2           HA       LEU   2  -8.439  -1.430   1.955
    8    HB2  LEU   2          2HB       LEU   2  -8.282  -3.991   1.267
    9    HB3  LEU   2          1HB       LEU   2  -9.516  -3.425   2.391
   10    HG   LEU   2           HG       LEU   2 -10.174  -3.320  -0.525
   11   HD11  LEU   2          1HD1      LEU   2 -10.989  -5.730  -0.313
   12   HD12  LEU   2          2HD1      LEU   2  -9.950  -5.857   1.107
   13   HD13  LEU   2          3HD1      LEU   2  -9.245  -5.519  -0.475
   14   HD21  LEU   2          1HD2      LEU   2 -11.632  -2.618   1.523
   15   HD22  LEU   2          2HD2      LEU   2 -11.862  -4.350   1.757
   16   HD23  LEU   2          3HD2      LEU   2 -12.384  -3.586   0.255
   17    H    SER   3           H        SER   3  -8.931  -1.255  -1.396
   18    HA   SER   3           HA       SER   3  -6.454  -2.354  -2.297
   19    HB2  SER   3          2HB       SER   3  -8.144  -2.189  -3.937
   20    HB3  SER   3          1HB       SER   3  -8.499  -0.513  -3.525
   21    HG   SER   3           HG       SER   3  -6.611   0.113  -4.467
   22    H    LEU   4           H        LEU   4  -7.475   0.776  -1.112
   23    HA   LEU   4           HA       LEU   4  -5.267   2.294  -2.048
   24    HB2  LEU   4          2HB       LEU   4  -7.261   2.660   0.180
   25    HB3  LEU   4          1HB       LEU   4  -5.934   3.799  -0.053
   26    HG   LEU   4           HG       LEU   4  -6.661   4.164  -2.388
   27   HD11  LEU   4          1HD1      LEU   4  -7.696   2.126  -3.009
   28   HD12  LEU   4          2HD1      LEU   4  -9.032   3.272  -2.907
   29   HD13  LEU   4          3HD1      LEU   4  -8.748   2.130  -1.594
   30   HD21  LEU   4          1HD2      LEU   4  -8.585   5.509  -1.870
   31   HD22  LEU   4          2HD2      LEU   4  -7.574   5.504  -0.425
   32   HD23  LEU   4          3HD2      LEU   4  -9.009   4.483  -0.500
   33    H    LEU   5           H        LEU   5  -5.781   0.268   0.773
   34    HA   LEU   5           HA       LEU   5  -3.615   1.107   2.348
   35    HB2  LEU   5          2HB       LEU   5  -5.114  -1.490   2.096
   36    HB3  LEU   5          1HB       LEU   5  -3.722  -1.359   3.169
   37    HG   LEU   5           HG       LEU   5  -4.765   0.451   4.400
   38   HD11  LEU   5          1HD1      LEU   5  -6.848   0.271   2.217
   39   HD12  LEU   5          2HD1      LEU   5  -5.902   1.678   2.703
   40   HD13  LEU   5          3HD1      LEU   5  -7.173   1.061   3.760
   41   HD21  LEU   5          1HD2      LEU   5  -6.904  -1.641   3.928
   42   HD22  LEU   5          2HD2      LEU   5  -6.581  -0.747   5.414
   43   HD23  LEU   5          3HD2      LEU   5  -5.438  -1.967   4.851
   44    H    LEU   6           H        LEU   6  -3.804  -1.360  -0.199
   45    HA   LEU   6           HA       LEU   6  -1.250  -2.428  -0.021
   46    HB2  LEU   6          2HB       LEU   6  -2.584  -1.856  -2.663
   47    HB3  LEU   6          1HB       LEU   6  -1.551  -3.217  -2.230
   48    HG   LEU   6           HG       LEU   6  -4.361  -2.670  -1.239
   49   HD11  LEU   6          1HD1      LEU   6  -4.850  -4.820  -2.309
   50   HD12  LEU   6          2HD1      LEU   6  -3.156  -4.997  -2.769
   51   HD13  LEU   6          3HD1      LEU   6  -4.136  -3.715  -3.483
   52   HD21  LEU   6          1HD2      LEU   6  -3.201  -3.517   0.662
   53   HD22  LEU   6          2HD2      LEU   6  -2.253  -4.634  -0.319
   54   HD23  LEU   6          3HD2      LEU   6  -3.973  -4.928  -0.063
   55    H    SER   7           H        SER   7  -2.285   0.663  -1.244
   56    HA   SER   7           HA       SER   7  -0.187   1.415  -2.880
   57    HB2  SER   7          2HB       SER   7  -2.278   2.735  -2.362
   58    HB3  SER   7          1HB       SER   7  -1.502   3.240  -0.864
   59    HG   SER   7           HG       SER   7  -1.223   4.292  -3.252
   60    H    LEU   8           H        LEU   8  -0.296   1.330   0.653
   61    HA   LEU   8           HA       LEU   8   2.184   2.710   1.013
   62    HB2  LEU   8          2HB       LEU   8   1.967   2.212   3.318
   63    HB3  LEU   8          1HB       LEU   8   0.324   2.455   2.733
   64    HG   LEU   8           HG       LEU   8   0.598  -0.228   2.305
   65   HD11  LEU   8          1HD1      LEU   8   1.929   0.148   4.980
   66   HD12  LEU   8          2HD1      LEU   8   2.907   0.071   3.516
   67   HD13  LEU   8          3HD1      LEU   8   1.875  -1.288   3.958
   68   HD21  LEU   8          1HD2      LEU   8  -0.747  -0.525   4.321
   69   HD22  LEU   8          2HD2      LEU   8  -1.234   0.970   3.524
   70   HD23  LEU   8          3HD2      LEU   8  -0.200   1.030   4.950
   71    H    GLY   9           H        GLY   9   1.292  -0.598   0.430
   72    HA2  GLY   9          2HA       GLY   9   3.592  -1.908   1.375
   73    HA3  GLY   9          1HA       GLY   9   2.518  -2.512   0.119
   74    H    LEU  10           H        LEU  10   2.835  -0.646  -1.885
   75    HA   LEU  10           HA       LEU  10   5.372  -1.432  -2.952
   76    HB2  LEU  10          2HB       LEU  10   4.688  -0.418  -4.967
   77    HB3  LEU  10          1HB       LEU  10   3.200  -1.026  -4.250
   78    HG   LEU  10           HG       LEU  10   3.300   1.476  -3.143
   79   HD11  LEU  10          1HD1      LEU  10   4.116   3.083  -4.668
   80   HD12  LEU  10          2HD1      LEU  10   4.185   1.922  -5.994
   81   HD13  LEU  10          3HD1      LEU  10   5.364   1.837  -4.688
   82   HD21  LEU  10          1HD2      LEU  10   2.144   0.771  -5.860
   83   HD22  LEU  10          2HD2      LEU  10   1.608   2.090  -4.819
   84   HD23  LEU  10          3HD2      LEU  10   1.381   0.417  -4.309
   85    H    LYS  11           H        LYS  11   4.228   1.317  -1.195
   86    HA   LYS  11           HA       LYS  11   6.144   3.218  -2.029
   87    HB2  LYS  11          2HB       LYS  11   4.423   4.191  -0.813
   88    HB3  LYS  11          1HB       LYS  11   4.373   2.883   0.361
   89    HG2  LYS  11          2HG       LYS  11   5.269   4.889   1.421
   90    HG3  LYS  11          1HG       LYS  11   6.546   3.685   1.303
   91    HD2  LYS  11          2HD       LYS  11   7.121   4.878  -0.957
   92    HD3  LYS  11          1HD       LYS  11   6.165   6.205  -0.304
   93    HE2  LYS  11          2HE       LYS  11   8.384   6.680   0.381
   94    HE3  LYS  11          1HE       LYS  11   7.621   5.980   1.810
   95    HZ1  LYS  11          1HZ       LYS  11   9.218   4.431  -0.156
   96    HZ2  LYS  11          2HZ       LYS  11   8.604   3.875   1.328
   97    HZ3  LYS  11          3HZ       LYS  11   9.837   5.043   1.300
   98    H    LEU  12           H        LEU  12   6.247   0.537   0.227
   99    HA   LEU  12           HA       LEU  12   8.579   1.248   1.645
  100    HB2  LEU  12          2HB       LEU  12   7.079  -1.262   1.109
  101    HB3  LEU  12          1HB       LEU  12   8.753  -1.453   1.614
  102    HG   LEU  12           HG       LEU  12   6.964  -1.395   3.464
  103   HD11  LEU  12          1HD1      LEU  12   9.488  -1.022   3.712
  104   HD12  LEU  12          2HD1      LEU  12   8.469  -0.370   4.993
  105   HD13  LEU  12          3HD1      LEU  12   9.122   0.702   3.757
  106   HD21  LEU  12          1HD2      LEU  12   5.873   0.566   3.994
  107   HD22  LEU  12          2HD2      LEU  12   6.005   0.792   2.253
  108   HD23  LEU  12          3HD2      LEU  12   7.147   1.588   3.333
  109    H    LEU  13           H        LEU  13   8.242  -0.922  -1.171
  110    HA   LEU  13           HA       LEU  13  10.823   0.007  -2.183
  111    HB2  LEU  13          2HB       LEU  13  10.247  -2.854  -1.399
  112    HB3  LEU  13          1HB       LEU  13  11.510  -2.423  -2.549
  113    HG   LEU  13           HG       LEU  13  11.320  -1.353   0.284
  114   HD11  LEU  13          1HD1      LEU  13  11.844  -3.722   0.331
  115   HD12  LEU  13          2HD1      LEU  13  13.319  -2.813   0.660
  116   HD13  LEU  13          3HD1      LEU  13  13.056  -3.516  -0.935
  117   HD21  LEU  13          1HD2      LEU  13  13.866  -0.915  -0.450
  118   HD22  LEU  13          2HD2      LEU  13  12.595   0.258  -0.782
  119   HD23  LEU  13          3HD2      LEU  13  13.126  -0.846  -2.050
  120    HN1  NH2  14          2HN       NH2  14   7.966  -1.924  -4.396
  121    HN2  NH2  14           H        NH2  14   8.006  -2.153  -2.714
  Start of MODEL    4
    1    H1   GLY   1          1HT       GLY   1 -11.975   0.605  -0.480
    2    H2   GLY   1          2HT       GLY   1 -12.638   0.834   1.068
    3    H3   GLY   1          3HT       GLY   1 -11.642  -0.507   0.756
    4    HA2  GLY   1          2HA       GLY   1 -10.437   2.068   0.202
    5    HA3  GLY   1          1HA       GLY   1 -10.780   1.742   1.902
    6    H    LEU   2           H        LEU   2 -10.542  -1.167   1.547
    7    HA   LEU   2           HA       LEU   2  -7.908  -1.576   2.299
    8    HB2  LEU   2          2HB       LEU   2  -8.293  -3.961   1.754
    9    HB3  LEU   2          1HB       LEU   2  -9.634  -3.256   2.654
   10    HG   LEU   2           HG       LEU   2 -10.406  -2.740   0.067
   11   HD11  LEU   2          1HD1      LEU   2  -9.002  -5.430   0.092
   12   HD12  LEU   2          2HD1      LEU   2  -8.542  -4.030  -0.877
   13   HD13  LEU   2          3HD1      LEU   2 -10.068  -4.855  -1.188
   14   HD21  LEU   2          1HD2      LEU   2 -11.823  -3.700   1.824
   15   HD22  LEU   2          2HD2      LEU   2 -10.952  -5.230   1.716
   16   HD23  LEU   2          3HD2      LEU   2 -11.938  -4.679   0.362
   17    H    SER   3           H        SER   3  -9.116  -0.833  -0.787
   18    HA   SER   3           HA       SER   3  -7.193  -2.177  -2.404
   19    HB2  SER   3          2HB       SER   3  -7.899  -0.523  -4.143
   20    HB3  SER   3          1HB       SER   3  -9.245  -1.379  -3.398
   21    HG   SER   3           HG       SER   3  -9.128   0.556  -1.871
   22    H    LEU   4           H        LEU   4  -7.259   0.915  -0.734
   23    HA   LEU   4           HA       LEU   4  -4.891   1.945  -1.998
   24    HB2  LEU   4          2HB       LEU   4  -6.539   2.768   0.386
   25    HB3  LEU   4          1HB       LEU   4  -5.012   3.566   0.010
   26    HG   LEU   4           HG       LEU   4  -5.820   4.175  -2.204
   27   HD11  LEU   4          1HD1      LEU   4  -8.319   3.683  -2.660
   28   HD12  LEU   4          2HD1      LEU   4  -8.172   2.458  -1.401
   29   HD13  LEU   4          3HD1      LEU   4  -7.181   2.351  -2.857
   30   HD21  LEU   4          1HD2      LEU   4  -7.518   5.765  -1.563
   31   HD22  LEU   4          2HD2      LEU   4  -6.436   5.575  -0.184
   32   HD23  LEU   4          3HD2      LEU   4  -8.006   4.772  -0.190
   33    H    LEU   5           H        LEU   5  -5.561  -0.139   0.683
   34    HA   LEU   5           HA       LEU   5  -3.341   0.217   2.310
   35    HB2  LEU   5          2HB       LEU   5  -5.367  -1.362   2.598
   36    HB3  LEU   5          1HB       LEU   5  -4.422  -2.519   1.663
   37    HG   LEU   5           HG       LEU   5  -2.515  -1.861   3.398
   38   HD11  LEU   5          1HD1      LEU   5  -3.299  -1.225   5.549
   39   HD12  LEU   5          2HD1      LEU   5  -4.981  -1.532   5.116
   40   HD13  LEU   5          3HD1      LEU   5  -4.133  -0.144   4.435
   41   HD21  LEU   5          1HD2      LEU   5  -4.857  -3.708   3.955
   42   HD22  LEU   5          2HD2      LEU   5  -3.348  -3.734   4.868
   43   HD23  LEU   5          3HD2      LEU   5  -3.346  -4.125   3.148
   44    H    LEU   6           H        LEU   6  -3.596  -1.465  -0.772
   45    HA   LEU   6           HA       LEU   6  -0.997  -2.669  -0.605
   46    HB2  LEU   6          2HB       LEU   6  -1.344  -3.365  -2.863
   47    HB3  LEU   6          1HB       LEU   6  -2.902  -3.494  -2.050
   48    HG   LEU   6           HG       LEU   6  -3.015  -0.913  -2.969
   49   HD11  LEU   6          1HD1      LEU   6  -2.055  -0.700  -5.108
   50   HD12  LEU   6          2HD1      LEU   6  -1.801  -2.437  -5.270
   51   HD13  LEU   6          3HD1      LEU   6  -0.784  -1.497  -4.183
   52   HD21  LEU   6          1HD2      LEU   6  -4.515  -1.786  -4.698
   53   HD22  LEU   6          2HD2      LEU   6  -4.732  -2.709  -3.211
   54   HD23  LEU   6          3HD2      LEU   6  -3.797  -3.389  -4.542
   55    H    SER   7           H        SER   7  -2.262   0.395  -1.671
   56    HA   SER   7           HA       SER   7  -0.161   1.252  -3.327
   57    HB2  SER   7          2HB       SER   7  -2.405   2.366  -3.029
   58    HB3  SER   7          1HB       SER   7  -1.804   3.015  -1.507
   59    HG   SER   7           HG       SER   7  -1.479   4.448  -3.274
   60    H    LEU   8           H        LEU   8  -0.682   1.936   0.151
   61    HA   LEU   8           HA       LEU   8   1.744   3.313   0.527
   62    HB2  LEU   8          2HB       LEU   8   1.287   2.180   2.995
   63    HB3  LEU   8          1HB       LEU   8   0.573   3.687   2.427
   64    HG   LEU   8           HG       LEU   8  -0.778   1.101   1.717
   65   HD11  LEU   8          1HD1      LEU   8  -0.503   0.743   4.052
   66   HD12  LEU   8          2HD1      LEU   8  -2.116   1.436   3.883
   67   HD13  LEU   8          3HD1      LEU   8  -0.775   2.446   4.422
   68   HD21  LEU   8          1HD2      LEU   8  -2.774   2.546   1.872
   69   HD22  LEU   8          2HD2      LEU   8  -1.574   3.269   0.802
   70   HD23  LEU   8          3HD2      LEU   8  -1.771   3.878   2.444
   71    H    GLY   9           H        GLY   9   1.036  -0.081   0.341
   72    HA2  GLY   9          2HA       GLY   9   3.372  -1.056   1.630
   73    HA3  GLY   9          1HA       GLY   9   2.348  -1.961   0.521
   74    H    LEU  10           H        LEU  10   2.710   0.047  -1.642
   75    HA   LEU  10           HA       LEU  10   4.891  -1.143  -2.956
   76    HB2  LEU  10          2HB       LEU  10   3.796   1.594  -3.605
   77    HB3  LEU  10          1HB       LEU  10   4.539   0.435  -4.706
   78    HG   LEU  10           HG       LEU  10   1.882   0.143  -3.286
   79   HD11  LEU  10          1HD1      LEU  10   0.993   0.092  -5.584
   80   HD12  LEU  10          2HD1      LEU  10   2.624   0.296  -6.222
   81   HD13  LEU  10          3HD1      LEU  10   1.875   1.590  -5.288
   82   HD21  LEU  10          1HD2      LEU  10   1.813  -1.986  -4.767
   83   HD22  LEU  10          2HD2      LEU  10   2.777  -2.048  -3.293
   84   HD23  LEU  10          3HD2      LEU  10   3.566  -1.812  -4.853
   85    H    LYS  11           H        LYS  11   4.656   2.167  -1.634
   86    HA   LYS  11           HA       LYS  11   7.260   2.968  -2.116
   87    HB2  LYS  11          2HB       LYS  11   6.989   4.516  -0.206
   88    HB3  LYS  11          1HB       LYS  11   5.577   4.512  -1.260
   89    HG2  LYS  11          2HG       LYS  11   4.221   3.695   0.369
   90    HG3  LYS  11          1HG       LYS  11   5.408   2.497   0.872
   91    HD2  LYS  11          2HD       LYS  11   5.800   5.408   1.548
   92    HD3  LYS  11          1HD       LYS  11   4.772   4.382   2.548
   93    HE2  LYS  11          2HE       LYS  11   7.700   3.921   1.906
   94    HE3  LYS  11          1HE       LYS  11   7.022   4.365   3.472
   95    HZ1  LYS  11          1HZ       LYS  11   7.342   2.058   3.548
   96    HZ2  LYS  11          2HZ       LYS  11   6.695   1.820   1.995
   97    HZ3  LYS  11          3HZ       LYS  11   5.678   2.255   3.285
   98    H    LEU  12           H        LEU  12   6.047   0.715   0.246
   99    HA   LEU  12           HA       LEU  12   8.187   0.751   2.073
  100    HB2  LEU  12          2HB       LEU  12   5.817  -0.651   1.821
  101    HB3  LEU  12          1HB       LEU  12   7.032  -1.909   1.603
  102    HG   LEU  12           HG       LEU  12   7.034   0.070   3.898
  103   HD11  LEU  12          1HD1      LEU  12   6.144  -2.829   3.849
  104   HD12  LEU  12          2HD1      LEU  12   5.064  -1.441   3.969
  105   HD13  LEU  12          3HD1      LEU  12   6.204  -1.787   5.270
  106   HD21  LEU  12          1HD2      LEU  12   8.708  -1.431   4.850
  107   HD22  LEU  12          2HD2      LEU  12   9.232  -0.942   3.240
  108   HD23  LEU  12          3HD2      LEU  12   8.531  -2.540   3.490
  109    H    LEU  13           H        LEU  13   7.670  -1.303  -0.802
  110    HA   LEU  13           HA       LEU  13  10.568  -1.929  -0.752
  111    HB2  LEU  13          2HB       LEU  13   8.644  -3.676  -2.231
  112    HB3  LEU  13          1HB       LEU  13  10.156  -4.094  -1.428
  113    HG   LEU  13           HG       LEU  13   8.751  -3.318   0.736
  114   HD11  LEU  13          1HD1      LEU  13   6.433  -3.876   0.577
  115   HD12  LEU  13          2HD1      LEU  13   6.642  -4.584  -1.025
  116   HD13  LEU  13          3HD1      LEU  13   6.771  -2.840  -0.810
  117   HD21  LEU  13          1HD2      LEU  13   8.188  -5.724   1.064
  118   HD22  LEU  13          2HD2      LEU  13   9.833  -5.499   0.472
  119   HD23  LEU  13          3HD2      LEU  13   8.562  -6.019  -0.634
  120    HN1  NH2  14          2HN       NH2  14   8.773  -1.019  -4.339
  121    HN2  NH2  14           H        NH2  14   7.838  -1.738  -3.119
  Start of MODEL    5
    1    H1   GLY   1          1HT       GLY   1 -12.214  -0.760   1.596
    2    H2   GLY   1          2HT       GLY   1 -12.134   0.756   0.832
    3    H3   GLY   1          3HT       GLY   1 -10.875   0.247   1.854
    4    HA2  GLY   1          2HA       GLY   1 -11.379  -1.614  -0.264
    5    HA3  GLY   1          1HA       GLY   1 -10.923  -0.013  -0.851
    6    H    LEU   2           H        LEU   2  -9.703  -2.928   0.083
    7    HA   LEU   2           HA       LEU   2  -7.443  -2.252   1.639
    8    HB2  LEU   2          2HB       LEU   2  -6.583  -4.427   1.029
    9    HB3  LEU   2          1HB       LEU   2  -8.318  -4.567   1.304
   10    HG   LEU   2           HG       LEU   2  -8.235  -3.947  -1.381
   11   HD11  LEU   2          1HD1      LEU   2  -6.483  -5.128  -2.452
   12   HD12  LEU   2          2HD1      LEU   2  -6.028  -5.968  -0.970
   13   HD13  LEU   2          3HD1      LEU   2  -5.679  -4.250  -1.151
   14   HD21  LEU   2          1HD2      LEU   2  -8.167  -6.674  -0.050
   15   HD22  LEU   2          2HD2      LEU   2  -8.666  -6.389  -1.718
   16   HD23  LEU   2          3HD2      LEU   2  -9.603  -5.707  -0.388
   17    H    SER   3           H        SER   3  -8.193  -1.683  -1.647
   18    HA   SER   3           HA       SER   3  -5.639  -1.734  -2.829
   19    HB2  SER   3          2HB       SER   3  -8.030   0.011  -3.460
   20    HB3  SER   3          1HB       SER   3  -6.613  -0.166  -4.493
   21    HG   SER   3           HG       SER   3  -8.227  -2.320  -3.590
   22    H    LEU   4           H        LEU   4  -7.325   0.754  -0.975
   23    HA   LEU   4           HA       LEU   4  -5.519   2.872  -1.440
   24    HB2  LEU   4          2HB       LEU   4  -7.892   2.732  -0.215
   25    HB3  LEU   4          1HB       LEU   4  -6.868   2.641   1.216
   26    HG   LEU   4           HG       LEU   4  -6.805   4.811  -0.903
   27   HD11  LEU   4          1HD1      LEU   4  -7.437   6.228   1.106
   28   HD12  LEU   4          2HD1      LEU   4  -7.724   4.723   1.981
   29   HD13  LEU   4          3HD1      LEU   4  -8.689   5.113   0.557
   30   HD21  LEU   4          1HD2      LEU   4  -5.225   5.843   0.903
   31   HD22  LEU   4          2HD2      LEU   4  -4.567   4.632  -0.194
   32   HD23  LEU   4          3HD2      LEU   4  -5.024   4.179   1.448
   33    H    LEU   5           H        LEU   5  -5.643   0.380   1.089
   34    HA   LEU   5           HA       LEU   5  -3.367   1.328   2.517
   35    HB2  LEU   5          2HB       LEU   5  -4.873  -1.281   2.467
   36    HB3  LEU   5          1HB       LEU   5  -3.405  -1.096   3.423
   37    HG   LEU   5           HG       LEU   5  -5.536  -0.627   4.694
   38   HD11  LEU   5          1HD1      LEU   5  -4.528   1.011   5.974
   39   HD12  LEU   5          2HD1      LEU   5  -4.038   1.962   4.575
   40   HD13  LEU   5          3HD1      LEU   5  -3.140   0.509   5.012
   41   HD21  LEU   5          1HD2      LEU   5  -6.591   0.503   2.641
   42   HD22  LEU   5          2HD2      LEU   5  -5.637   1.922   3.072
   43   HD23  LEU   5          3HD2      LEU   5  -6.843   1.297   4.196
   44    H    LEU   6           H        LEU   6  -3.823  -1.168   0.033
   45    HA   LEU   6           HA       LEU   6  -1.279  -2.272  -0.003
   46    HB2  LEU   6          2HB       LEU   6  -3.525  -2.637  -1.477
   47    HB3  LEU   6          1HB       LEU   6  -2.524  -1.793  -2.656
   48    HG   LEU   6           HG       LEU   6  -1.726  -4.286  -1.120
   49   HD11  LEU   6          1HD1      LEU   6  -3.440  -4.612  -2.918
   50   HD12  LEU   6          2HD1      LEU   6  -1.909  -5.418  -3.265
   51   HD13  LEU   6          3HD1      LEU   6  -2.309  -3.902  -4.071
   52   HD21  LEU   6          1HD2      LEU   6  -0.284  -2.466  -3.046
   53   HD22  LEU   6          2HD2      LEU   6   0.150  -4.172  -2.939
   54   HD23  LEU   6          3HD2      LEU   6   0.290  -3.138  -1.519
   55    H    SER   7           H        SER   7  -2.373   0.825  -1.182
   56    HA   SER   7           HA       SER   7  -0.355   1.496  -2.972
   57    HB2  SER   7          2HB       SER   7  -0.954   3.771  -2.602
   58    HB3  SER   7          1HB       SER   7  -2.432   2.838  -2.382
   59    HG   SER   7           HG       SER   7  -1.774   4.484  -0.717
   60    H    LEU   8           H        LEU   8  -0.378   1.814   0.574
   61    HA   LEU   8           HA       LEU   8   2.228   2.992   0.678
   62    HB2  LEU   8          2HB       LEU   8   2.004   2.957   3.008
   63    HB3  LEU   8          1HB       LEU   8   0.343   3.101   2.447
   64    HG   LEU   8           HG       LEU   8   0.590   0.384   2.519
   65   HD11  LEU   8          1HD1      LEU   8   1.912  -0.357   4.318
   66   HD12  LEU   8          2HD1      LEU   8   2.057   1.263   5.000
   67   HD13  LEU   8          3HD1      LEU   8   2.946   0.840   3.539
   68   HD21  LEU   8          1HD2      LEU   8  -0.533   0.551   4.767
   69   HD22  LEU   8          2HD2      LEU   8  -1.240   1.598   3.538
   70   HD23  LEU   8          3HD2      LEU   8  -0.167   2.276   4.762
   71    H    GLY   9           H        GLY   9   0.991  -0.251   0.604
   72    HA2  GLY   9          2HA       GLY   9   3.180  -1.656   1.666
   73    HA3  GLY   9          1HA       GLY   9   2.018  -2.302   0.512
   74    H    LEU  10           H        LEU  10   2.433  -0.827  -1.738
   75    HA   LEU  10           HA       LEU  10   4.910  -1.918  -2.690
   76    HB2  LEU  10          2HB       LEU  10   4.237  -1.188  -4.843
   77    HB3  LEU  10          1HB       LEU  10   2.751  -1.663  -4.024
   78    HG   LEU  10           HG       LEU  10   2.919   0.976  -3.299
   79   HD11  LEU  10          1HD1      LEU  10   3.709   2.320  -5.063
   80   HD12  LEU  10          2HD1      LEU  10   3.700   0.983  -6.211
   81   HD13  LEU  10          3HD1      LEU  10   4.932   1.055  -4.953
   82   HD21  LEU  10          1HD2      LEU  10   1.648  -0.178  -5.802
   83   HD22  LEU  10          2HD2      LEU  10   1.205   1.358  -5.057
   84   HD23  LEU  10          3HD2      LEU  10   0.929  -0.154  -4.192
   85    H    LYS  11           H        LYS  11   3.972   1.054  -1.291
   86    HA   LYS  11           HA       LYS  11   5.942   2.739  -2.484
   87    HB2  LYS  11          2HB       LYS  11   3.950   3.650  -1.379
   88    HB3  LYS  11          1HB       LYS  11   4.489   2.984   0.160
   89    HG2  LYS  11          2HG       LYS  11   6.508   4.655  -1.216
   90    HG3  LYS  11          1HG       LYS  11   5.063   5.530  -0.713
   91    HD2  LYS  11          2HD       LYS  11   6.728   3.764   1.109
   92    HD3  LYS  11          1HD       LYS  11   6.833   5.521   1.044
   93    HE2  LYS  11          2HE       LYS  11   5.253   5.468   2.682
   94    HE3  LYS  11          1HE       LYS  11   4.123   5.133   1.370
   95    HZ1  LYS  11          1HZ       LYS  11   3.812   3.083   2.119
   96    HZ2  LYS  11          2HZ       LYS  11   4.688   3.509   3.512
   97    HZ3  LYS  11          3HZ       LYS  11   5.478   2.774   2.200
   98    H    LEU  12           H        LEU  12   5.935   0.469   0.173
   99    HA   LEU  12           HA       LEU  12   8.426   1.444   1.285
  100    HB2  LEU  12          2HB       LEU  12   6.483  -0.718   1.931
  101    HB3  LEU  12          1HB       LEU  12   8.137  -0.920   2.505
  102    HG   LEU  12           HG       LEU  12   6.756   1.717   2.922
  103   HD11  LEU  12          1HD1      LEU  12   5.154   0.017   3.722
  104   HD12  LEU  12          2HD1      LEU  12   5.868   0.897   5.072
  105   HD13  LEU  12          3HD1      LEU  12   6.427  -0.730   4.686
  106   HD21  LEU  12          1HD2      LEU  12   8.295   1.925   4.722
  107   HD22  LEU  12          2HD2      LEU  12   9.232   1.180   3.427
  108   HD23  LEU  12          3HD2      LEU  12   8.620   0.192   4.752
  109    H    LEU  13           H        LEU  13   7.464  -1.632  -0.308
  110    HA   LEU  13           HA       LEU  13  10.293  -1.924  -1.144
  111    HB2  LEU  13          2HB       LEU  13   9.616  -4.418  -1.387
  112    HB3  LEU  13          1HB       LEU  13   9.949  -3.785   0.219
  113    HG   LEU  13           HG       LEU  13   7.862  -5.213   0.021
  114   HD11  LEU  13          1HD1      LEU  13   8.359  -2.974   1.566
  115   HD12  LEU  13          2HD1      LEU  13   7.041  -4.115   1.812
  116   HD13  LEU  13          3HD1      LEU  13   6.766  -2.640   0.895
  117   HD21  LEU  13          1HD2      LEU  13   5.903  -4.307  -1.032
  118   HD22  LEU  13          2HD2      LEU  13   7.204  -4.221  -2.217
  119   HD23  LEU  13          3HD2      LEU  13   6.705  -2.769  -1.347
  120    HN1  NH2  14          2HN       NH2  14   7.644  -1.513  -4.003
  121    HN2  NH2  14           H        NH2  14   7.523  -0.869  -2.438