*HEADER   COMPLEX (TRANSCRIPTION REGULATION/DNA)  07-NOV-97   4GAT    
*TITLE    SOLUTION NMR STRUCTURE OF THE WILD TYPE DNA BINDING DOMAIN  
*TITLE   2 OF AREA COMPLEXED TO A 13BP DNA CONTAINING A CGATA SITE,   
*TITLE   3 REGULARIZED MEAN STRUCTURE                                 
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: AREA;                                            
*COMPND  3 CHAIN: A;                                                  
*COMPND  4 FRAGMENT: DNA BINDING DOMAIN;                              
*COMPND  5 ENGINEERED: YES;                                           
*COMPND  6 MOL_ID: 2;                                                 
*COMPND  7 MOLECULE: DNA;                                             
*COMPND  8 CHAIN: B, C;                                               
*COMPND  9 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIDULANS;                 
*SOURCE  3 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                       
*SOURCE  4 MOL_ID: 2;                                                 
*SOURCE  5 SYNTHETIC: YES                                             
*KEYWDS   DNA BINDING PROTEIN, TRANSCRIPTION FACTOR, ZINC BINDING     
*KEYWDS  2 DOMAIN, COMPLEX (TRANSCRIPTION REGULATION/DNA)             
*EXPDTA   NMR, REGULARIZED MEAN STRUCTURE                             
*AUTHOR   G.M.CLORE,M.STARICH,M.WIKSTROM,A.M.GRONENBORN               
*REVDAT  1   28-JAN-98 4GAT    0                                      
 
ENTRY: 4GATMR
EXPERIMENTAL RESTRAINTS FOR 4GAT and 5GAT
TITLE    SOLUTION STRUCTURE OF THE WILD TYPE DNA BINDING DOMAIN OF AREA
TITLE    COMPLEXED TO A 13BP DNA CONTAINING A CGATA SITE
HEADER    TRANSCRIPTION REGULATION                            
EXPDTA    NMR, REGULARIZED MEAN STRUCTURE                                                          
AUTHOR    G.M.CLORE, M. STARICH, M. WIKSTROM, A.M. GRONENBORN             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: WILD TYPE AREA DNA BINDING DOMAIN and DNA;
COMPND   3 CHAIN: NULL                                                          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ASPERGILUS NIDULANS
SOURCE   3 EXPRESSION_SYSTEM: ESCHERICHIA COLI 
SOURCE   4 MOL_ID: 2;
SOURCE   5 SYNTHETIC
KEYWDS      DNA BINDING PROTEIN,
KEYWDS   2  TRANSCRIPTION FACTOR, ZINC BINDING DOMAIN
JRNL        AUTH M.R. STARICH, M. WIKSTROM, S SHUNACHER, H.N. ARST, 
JRNL        AUTH 2 G.M.CLORE, A.M.GRONENBORN (1997) 
JRNL        TITL SOLUTION STRUCTURE OF WILD TYPE
JRNL        TITL 2 AND MUTANT AREA PROTEIN-DNA COMPLEXES: DETERMINANTS OF AFFINITY AND
JRNL        TITL 3 SPECIFICITY IN GATA FACTORS. 
JRNL        REF GENES & DEVELOPMENT SUBMITTED
REMARK   2                                                                      
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS:                                           
REMARK   3  THE STRUCTURES WERE CALCULATED USING THE SIMULATED                  
REMARK   3  ANNEALING PROTOCOL OF NILGES ET AL.  (1988) FEBS LETT.              
REMARK   3  229, 129 - 136 AND PROTEIN ENGINEERING 2, 27 - 38 USING THE PROGRAM
REMARK   3  XPLOR MODIFIED TO INCORPORATE COUPLING CONSTANT RESTRAINTS (GARETT           
REMARK   3  ET AL. (1994) J.  MAGN RESON.  SERIES B 104, 99 - 103), CARBON             
REMARK   3  CHEMICAL SHIFT RETSRINATS (KUSZEWSKI ET AL.  (1995) J. MAGN. RESON.          
REMARK   3  SERIES B 106, 92 - 96) RESTRAINTS, DIPOLAR COUPLING RESTRAINTS
REMARK   3  (TJANDRA ET AL. (1997) NATURE STRUCT BIOL 4, 732-738) AND A
REMARK   3  CONFORMATIONAL DATABASE POTENTIAL FOR PROTEINS AND NUCLEIC
REMARK   3  ACIDS (KUSZWESKI ET AL. (1996) PROTEIN SCI 5, 1067 - 1080
REMARK   3  AND (1997) J. MAGN. RESON. 125, 171-177)
REMARK   3                                                                      


A. NOE restraints

1. within the protein


! P9
assign (resid   9 and name  HB# ) (resid  10 and name   HN )  4.0  2.2  1.0 ! A.175  at 3.37e+05
assign (resid   9 and name   HA ) (resid  10 and name   HN )  3.0  1.2  0.5 ! A.171  at 2.40e+06

! T10
assign (resid  10 and name   HB ) (resid  10 and name   HN )  2.5  0.7  0.4 ! A.173  at 9.95e+05
assign (resid  10 and name HG2# ) (resid  10 and name   HA )  2.5  0.7  0.7 ! B.4    at 2.33e+05
assign (resid  10 and name   HN ) (resid  11 and name   HN )  4.0  2.2  1.0 ! A.169  at 3.29e+05
assign (resid  10 and name HG2# ) (resid  11 and name   HN )  2.5  0.7  0.9 ! A.185  at 9.50e+05
assign (resid  10 and name   HB ) (resid  23 and name  HZ2 )  4.0  2.2  1.0 ! A.173  at 9.85e+04 
assign (resid  10 and name HG2# ) (resid  23 and name  HE1 )  3.0  1.2  0.8 ! A.464  at 4.03e+05
assign (resid  10 and name HG2# ) (resid  23 and name  HZ2 )  3.0  1.2  0.8 ! B.90   at 1.03e+05
assign (resid  10 and name HG2# ) (resid  31 and name  HB# )  3.0  1.2  0.8 ! B.6    at 1.40e+05
assign (resid  10 and name HG2# ) (resid  31 and name  HG# )  3.0  1.2  0.8 !  

! T11
assign (resid  11 and name HG2# ) (resid  11 and name   HA )  2.5  0.7  0.7 ! B.9    at 2.11e+05
assign (resid  11 and name   HB ) (resid  11 and name   HN )  2.5  0.7  0.4 ! A.183  at 2.34e+05
assign (resid  11 and name   HA ) (resid  12 and name   HN )  2.5  0.7  0.4 ! A.317  
assign (resid  11 and name HG2# ) (resid  12 and name   HN )  2.5  0.7  0.9 ! A.303  at 1.02e+06
assign (resid  11 and name   HB ) (resid  12 and name   HN )  4.0  2.2  1.0 ! A.305  at 2.19e+05
assign (resid  11 and name   HB ) (resid  13 and name  HG2#)  4.0  2.2  1.5 ! B.231  
assign (resid  11 and name HG2# ) (resid  16 and name   HN )  3.0  1.2  1.0 ! A.206  at 5.57e+05
assign (resid  11 and name HG2# ) (resid  16 and name  HB# )  3.0  1.2  1.0 ! B.12   at 1.34e+05
assign (resid  11 and name HG2# ) (resid  16 and name   HA )  2.5  0.7  0.7 ! B.10   at 3.02e+05
assign (resid  11 and name HG2# ) (resid  16 and name  HD# )  3.0  1.2  0.8 ! B.230  
assign (resid  11 and name   HA ) (resid  18 and name   HA )  4.0  2.2  1.0 ! B.43   at 6.88e+04
assign (resid  11 and name   HA ) (resid  23 and name  HH2 )  3.0  1.2  0.3 ! B.143  at 1.02e+05  

! C12
assign (resid  12 and name  HB# ) (resid  12 and name   HN )  3.0  1.2  0.5 ! A.302  at 5.40e+05
assign ((resid  12 and name   HA ) or (resid 13 and name HB))
                                  (resid  13 and name   HN )  2.5  0.7  0.4
assign (resid  12 and name   HN ) (resid  16 and name   HA )  4.0  2.2  1.0 ! A.448  at 2.26e+05
assign (resid  12 and name  HB# ) (resid  17 and name   HN )  3.0  1.2  0.5 ! A.210  at 5.77e+05
assign (resid  12 and name   HN ) (resid  17 and name   HN )  4.0  2.2  1.0 ! A.446  at 2.24e+05
assign (resid  12 and name  HB# ) (resid  17 and name HG2# )  3.0  1.2  0.8 ! B.17   at 8.22e+04
assign (resid  12 and name   HN ) (resid  18 and name   HA )  4.0  2.2  1.0 ! A.346  at 2.50e+05
assign (resid  12 and name   HN ) (resid  23 and name  HH2 )  3.0  1.2  0.5 ! A.298  at 6.95e+05
assign (resid  12 and name   HN ) (resid  23 and name  HZ3 )  4.0  2.2  1.0 ! A.473  at 2.62e+05
assign (resid  12 and name   HA ) (resid  32 and name  HD* )  3.0  1.2  0.8 ! B.100  at 1.45e+05 
assign (resid  12 and name   HA ) (resid  32 and name   HA )  4.0  2.2  1.0 ! B.57   at -7.98e+04
assign (resid  12 and name   HA ) (resid  23 and name  HZ3 )  3.0  1.2  0.3 ! B.167  at 8.99e+04 
assign (resid  12 and name   HA ) (resid  33 and name   HN )  4.0  2.2  1.0 ! A.559  at 2.66e+05 
assign (resid  12 and name   HN ) (resid  33 and name   HN )  4.0  2.2  2.0 ! A.562  
assign (resid  12 and name  HB# ) (resid  33 and name   HN )  4.0  2.2  1.0 ! A.536  at 3.17e+05

! T13
assign (resid  13 and name HG2# ) (resid  13 and name   HN )  2.5  0.7  0.9 ! A.348  at 7.36e+05
assign (resid  13 and name   HA ) (resid  13 and name HG2# )  2.5  0.7  0.7 ! B.26   at 2.60e+05
assign (resid  13 and name   HN ) (resid  14 and name   HN )  3.0  1.2  0.5 ! A.512  at 3.76e+05
assign (resid  13 and name   HN ) (resid  23 and name HZ3  )  4.0  2.2  1.0 ! A.474  
assign ((resid 13 and name HB) or (resid 12 and name HA)) (resid 14 and name HN) 4.0 2.2 1.0 !A.314 at 2.55e+05
assign (resid  13 and name   HA ) (resid  14 and name   HN )  4.0  2.2  1.0 ! A.313  at 3.19e+05
assign (resid  13 and name HG2# ) (resid  30 and name  HB# )  3.0  1.2  0.8 ! B.189  at 8.67e+04  
assign (resid  13 and name   HN ) (resid  32 and name   HA )  3.0  1.2  0.5 ! A.308  at 3.63e+05
assign (resid  13 and name   HN ) (resid  32 and name  HD* )  3.0  1.2  0.8 ! A.349  at 3.70e+05
assign (resid  13 and name   HB ) (resid  32 and name  HD* )  4.0  2.2  1.5 ! B.23   at 1.00e+05

! N14
assign (resid  14 and name  HB# ) (resid  14 and name   HN )  3.0  1.2  0.5 ! A.312  at 5.64e+05
assign (resid  14 and name   HN ) (resid  15 and name   HN )  2.5  0.7  0.4 ! A.476  at 8.73e+05
assign (resid  14 and name  HB# ) (resid  15 and name   HN )  3.0  1.2  0.5 ! A.198  at 5.86e+05
assign (resid  14 and name   HN ) (resid  16 and name   HN )  4.0  2.2  1.0 ! A.513  at 2.36e+05
assign (resid  14 and name   HN ) (resid  32 and name  HD* )  3.0  1.2  1.0 ! A.477  at 6.36e+05
assign (resid  14 and name  HB# ) (resid  32 and name  HD* )  3.0  1.2  1.0 !        
assign (resid  32 and name  HD* ) (resid  14 and name  HB# )  4.0  2.2  1.5  ! B.178  at 1.20e+05 

! C15
assign (resid  15 and name   HN ) (resid  16 and name   HN )  3.0  1.2  0.5 ! A.197  at 5.51e+05
assign (resid  15 and name  HB# ) (resid  16 and name   HN )  4.0  2.2  1.0 ! A.205  at 2.72e+05
assign (resid  15 and name   HN ) (resid  32 and name  HD* )  4.0  2.2  1.5 ! A.479  at 3.45e+05
assign (resid  15 and name  HB# ) (resid  49 and name HD1# )  3.0  1.2  0.8 ! B.134  at 9.75e+04 
assign (resid  15 and name   HA ) (resid  49 and name HD1# )  2.5  0.7  0.7 ! B.71   at 1.52e+05 

! F16
assign (resid  16 and name  HB# ) (resid  16 and name   HN )  3.0  1.2  0.5 ! A.204  at 8.28e+05
assign (resid  16 and name  HD# ) (resid  16 and name   HN )  4.0  2.2  1.0 ! A.544  at 2.61e+05 
assign (resid  16 and name   HA ) (resid  16 and name   HN )  2.5  0.7  0.4 ! B.31   at 1.76e+05
assign (resid  16 and name  HB# ) (resid  17 and name   HN )  3.0  1.2  0.5 ! A.209  at 6.23e+05
assign (resid  16 and name   HN ) (resid  17 and name   HN )  4.0  2.2  1.0 ! A.353  at 2.52e+05

! T17
assign (resid  17 and name HG2# ) (resid  17 and name   HN )  2.5  0.7  0.9 ! A.211  at 1.23e+06
assign (resid 17 and (name HA or name HB)) (resid 18 and name HN)  2.5  0.7  0.4 ! A.318  at 1.45e+06
assign (resid  17 and name HG2# ) (resid  18 and name   HN )  4.0  2.2  1.5 ! A.357  at 2.45e+05
assign (resid  17 and name HG2# ) (resid  20 and name HG2# )  3.0  1.2  1.3 ! B.171  at 9.30e+04 
assign (resid  17 and name HG2# ) (resid  23 and name  HH2 )  3.0  1.2  0.8 ! B.92   at 1.00e+05
assign (resid  17 and name HG2# ) (resid  33 and name   HA )  4.0  2.2  1.5 ! B.41   at 9.25e+04
assign (resid  17 and name HG2# ) (resid  33 and name  HB# )  3.0  1.2  0.8 ! B.34   at 1.59e+05
assign (resid  17 and name HG2# ) (resid  35 and name   HN )  4.0  2.2  1.5 ! A.555  
assign (resid  17 and (name HB or name HA)) (resid 52 and name HE#)  3.0  1.2  0.3 ! B.118  at 7.81e+04 

! Q18
assign (resid  18 and name  HB# ) (resid  18 and name   HN )  3.0  1.2  0.5 ! A.355  at 6.32e+05
assign (resid  18 and name   HN ) (resid  19 and name   HN )  2.5  0.7  0.4 ! A.316  at 7.74e+05
assign (resid  18 and name   HA ) (resid  19 and name   HN )  4.0  2.2  1.0 ! A.214  at 3.90e+05
assign (resid  18 and name  HB# ) (resid  19 and name   HN )  4.0  2.2  1.0 ! A.359  at 2.91e+05
assign (resid  18 and name   HA ) (resid  23 and name  HZ2 )  3.0  1.2  0.3 ! B.45   at 1.29e+05

! T19
assign (resid  19 and name   HB ) (resid  19 and name   HN )  2.5  0.7  0.4 ! A.215  at 9.16e+05
assign (resid  19 and name HG2# ) (resid  19 and name   HA )  2.5  0.7  0.7 ! B.8    at 2.69e+05
assign (resid  19 and name HG2# ) (resid  20 and name   HN )  2.5  0.7  0.9 ! A.515  at 7.40e+05
assign (resid  19 and name HG2# ) (resid  55 and name   HA )  4.0  2.2  2.0 ! A.46   at 9.36e+04   
assign (resid  19 and name   HB ) (resid  54 and name   HA )  4.0  2.2  1.0 ! A.48   at 1.04e+05
assign (resid  19 and name HG2# ) (resid  56 and name  HD1#)  2.5  0.7  1.2 ! C.13   at 1.88e+05 

! T20
assign (resid  20 and name  HA  ) (resid  56 and name HD1# )  4.0  2.2  1.5 ! B.116  at 1.03e+05
assign (resid  20 and name HG2# ) (resid  20 and name   HN )  2.5  0.7  0.9 ! A.528  at 7.51e+05
assign (resid  20 and name HG2# ) (resid  22 and name   HN )  2.5  0.7  0.9 ! A.228  at 8.88e+05
assign (resid  20 and name HG2# ) (resid  23 and name  HE1 )  3.0  1.2  0.8 ! A.463  at 4.81e+05
assign (resid  20 and name HG2# ) (resid  23 and name  HZ2 )  3.0  1.2  0.8 ! B.139  at 8.94e+04
assign (resid  20 and name HG2# ) (resid  23 and name  HD1 )  3.0  1.2  0.8 ! B.55   at 1.01e+05
assign (resid  20 and name HG2# ) (resid  33 and name   HA )  3.0  1.2  0.8 ! B.79   at 7.98e+04
assign (resid  20 and name HG2# ) (resid  33 and name  HB# )  4.0  2.2  1.5 ! B.51   at 6.84e+04
assign (resid  20 and name HG2# ) (resid  34 and name   HN )  3.0  1.2  1.0 ! A.537  at 4.19e+05
assign (resid  20 and name  HN  ) (resid  56 and name  HD1#)  4.0  2.2  1.5 ! B.361  at 2.87e+05 

! P21
assign (resid  21 and name   HA ) (resid  22 and name   HN )  4.0  2.2  1.0 ! A.226  at 2.63e+05
assign (resid  21 and name   HB# ) (resid  22 and name  HN )  4.0  2.2  1.0 ! A.609  
assign (resid  21 and name   HG# ) (resid  22 and name  HN )  3.0  1.2  0.8 ! A.616  
assign (resid  21 and name   HD# ) (resid  56 and name  HG2#)  3.0  1.2  0.8 ! B.120
assign (resid  21 and name   HD# ) (resid  56 and name  HD1#)  4.0  2.2 1.5  ! B.117/B.281

! L22
assign (resid  22 and name HD1# ) (resid  23 and name   HN )  2.5  0.7  0.9 ! A.362  at 9.00e+05
assign (resid  22 and name   HA ) (resid  23 and name   HN )  2.5  0.7  0.4 ! A.366  at 1.91e+06
assign (resid  22 and name   HB#) (resid  23 and name   HN )  4.0  2.2  1.0 ! A.363  
assign (resid  22 and name HD1# ) (resid  22 and name  HA  )  2.5  0.7  0.7 ! B.234  at 3.79e+05
assign (resid  22 and name   HG ) (resid  23 and name   HN )  3.0  1.2  0.5 ! A.364  at 3.66e+05
assign (resid  22 and name   HN ) (resid  34 and name  HA  )  4.0  2.2  1.0 ! A.224  
assign (resid  22 and name   HN ) (resid  34 and name  HB# )  3.0  1.2  0.5 ! A.227  at 3.58e+05 
assign (resid  22 and name   HN ) (resid  34 and name  HN  )  4.0  2.2  1.0 ! A.613  at 1.96e+05

! W23
assign (resid  23 and name  HN  ) (resid  23 and name  HD1 )  3.0  1.2  0.5 ! A.231  
assign (resid  23 and name  HA  ) (resid  24 and name   HN )  2.5  0.7  0.4 ! A.567  
assign (resid  23 and name  HB# ) (resid  24 and name   HN )  3.0  1.2  0.5 ! A.322  at 4.17e+05
assign (resid  23 and name  HE3 ) (resid  24 and name   HN )  3.0  1.2  0.5 ! A.549  at 4.56e+05 
assign (resid  23 and name  HE3 ) (resid  32 and name   HN )  4.0  2.2  2.0 ! A.257  at 2.72e+05 
assign (resid  23 and name  HZ3 ) (resid  33 and name   HN )  4.0  2.2  2.0 ! A.259  at 3.80e+05 
assign (resid  23 and name  HZ3 ) (resid  34 and name   HN )  4.0  2.2  2.0 ! A.483  

! R24
assign (resid  24 and name   HE ) (resid  22 and name  HD* )  4.0  2.2  1.5 ! 
assign (resid  24 and name   HE ) (resid  38 and name  HD* )  4.0  2.2  1.5 ! 
assign (resid  24 and name   HA ) (resid  25 and name   HN )  2.5  0.7  0.4 ! A.369  at 7.69e+05
assign (resid  24 and name   HN ) (resid  32 and name   HN )  3.0  1.2  0.5 ! A.233  at 3.04e+05
assign (resid  24 and name   HN ) (resid  32 and name  HB# )  4.0  2.2  2.0 ! 
assign (resid  24 and name   HN ) (resid  32 and name   HD*)  4.0  2.2  1.5 ! A.472  at 4.23e+05  
assign (resid  24 and name   HN ) (resid  32 and name   HA )  4.0  2.2  2.0 ! A.588  at 2.32e+05 

! R25
assign (resid  25 and name   HA ) (resid  26 and name   HN )  2.5  0.7  0.4 ! A.133  at 1.72e+06
assign (resid  25 and name  HG# ) (resid  26 and name   HN )  4.0  2.2  1.0 ! A.137  
assign (resid  25 and name  HD# ) (resid  26 and name   HN )  4.0  2.2  1.0 ! A.323  
assign (resid  25 and name   HA ) (resid  31 and name   HA )  3.0  1.2  0.3 ! B.98   at 7.30e+04
assign (resid  25 and (name HB# or name HG#)) (resid 30 and name HN) 4.0  2.2  2.0  ! A.458  
assign (resid  25 and name   HA ) (resid  32 and name   HN )  3.0  1.2  0.8 ! A.449  at 3.26e+05 
assign (resid  25 and name  HB# ) (resid  29 and name   HN )  4.0  2.2  2.0 ! A.568  at 2.02e+05  
assign (resid  25 and name   HN ) (resid  32 and name  HD* )  3.0  1.2  1.0 ! A.370  at 5.88e+05 

! N26
assign (resid  26 and name  HB# ) (resid  26 and name   HN )  3.0  1.2  0.5 ! A.135  at 4.58e+05
assign (resid  26 and name   HN ) (resid  30 and name   HN )  3.0  1.2  0.5 ! A.535  at 2.69e+05 
assign (resid  26 and name   HN ) (resid  30 and name  HB# )  3.0  1.2  0.5 ! A.136  at 4.50e+05 
assign (resid 26 and name HN) ((resid 32 and name HD*) or (resid 32 and name HG)) 4.0 2.2 1.5 ! A.138  at 2.51e+05 


! P27
assign (resid  27 and name  HB# ) (resid  28 and name   HN )  4.0  2.2  1.0 ! A.374  at 3.70e+05

! E28
assign (resid  28 and name   HN ) (resid  29 and name   HN )  2.5  0.7  0.4 ! A.238  at 1.00e+06
assign (resid  28 and name  HG# ) (resid  29 and name   HN )  4.0  2.2  1.0 ! A.324  at 4.50e+05
assign (resid  28 and name   HN ) (resid  30 and name   HN )  3.0  1.2  0.5 ! A.251  at 4.34e+05

! G29
assign (resid  29 and name  HA# ) (resid  30 and name   HN )  3.0  1.2  0.5 ! A.457  at 4.36e+05
assign (resid  29 and name  HA# ) (resid  30 and name   HA )  4.0  2.2  1.0 ! B.99   
assign (resid  29 and name   HN ) (resid  30 and name   HN )  3.0  1.2  0.5 ! A.249  at 6.29e+05
assign (resid  29 and name   HN ) (resid  30 and name  HB# )  4.0  2.2  1.0 ! A.594  

! Q30
assign (resid  30 and name  HB# ) (resid  30 and name   HN )  2.5  0.7  0.4 ! A.456  at 1.57e+06

! P31
assign (resid  31 and name  HB# ) (resid  32 and name   HN )  4.0  2.2  1.0 ! A.491  at 3.23e+05
assign (resid  31 and name   HA ) (resid  32 and name   HN )  2.5  0.7  0.4 ! A.450  at 1.56e+06

! L32
assign (resid  32 and name   HA ) (resid  33 and name   HN )  2.5  0.7  0.4 ! A.260  at 9.16e+05
assign (resid  32 and name  HB# ) (resid  33 and name   HN )  4.0  2.2  1.0 ! A.443  at 3.16e+05 
assign (resid  32 and name HB#  ) (resid  24 and name   HN )  4.0  2.2  1.0 ! 
assign (resid  32 and name  HD* ) (resid  33 and name   HN )  4.0  2.2  1.5 ! A.444  at 4.56e+05 
assign (resid  32 and name  HB# ) (resid  37 and name   HN )  4.0  2.2  1.0 ! A.565  at 2.20e+05    
assign (resid  32 and name  HG  ) (resid  37 and name   HN )  4.0  2.2  1.0 ! A.489   
assign (resid  32 and name  HD* ) (resid  37 and name   HN )  4.0  2.2  1.5 ! A.489  at 3.80e+05 
assign (resid  32 and name  HD* ) (resid  36 and name  HB# )  4.0  2.2  1.5 ! B.67   at <1.00e+05
assign (resid  32 and name  HD* ) (resid  40 and name  HD* )  4.0  2.2  2.0 ! B.265  

! C33
assign (resid  33 and name  HB# ) (resid  34 and name   HN )  4.0  2.2  1.0 ! A.265  at 3.27e+05
assign (resid  33 and name   HA ) (resid  34 and name   HN )  3.0  1.2  0.5 ! A.261  at 6.65e+05
assign (resid  33 and name   HN ) (resid  36 and name   HN )  4.0  2.2  1.0 ! A.501  at 2.68e+05
assign (resid  33 and name   HN ) (resid  36 and name  HB# )  4.0  2.2  2.0 ! A.490  at 3.22e+05

! N34
assign (resid  34 and name  HB# ) (resid  34 and name   HN )  3.0  1.2  0.5 ! A.534  at 4.56e+05
assign (resid  34 and name  HB# ) (resid  35 and name   HN )  3.0  1.2  0.5 ! A.485  at 4.09e+05
assign (resid  34 and name   HA ) (resid  35 and name   HN )  4.0  2.2  1.0 ! A.557  at 2.09e+05
assign (resid  34 and name   HN ) (resid  35 and name   HN )  4.0  2.2  1.0 ! A.5    at 2.70e+05

! A35
assign (resid  35 and name  HB# ) (resid  35 and name   HN )  2.5  0.7  0.9 ! A.4    at 1.24e+06
assign (resid  35 and name   HN ) (resid  36 and name   HN )  3.0  1.2  0.5 ! A.267  at 3.91e+05
assign (resid  35 and name  HB# ) (resid  36 and name   HN )  2.5  0.7  0.9 ! A.271  at 1.05e+06

! C36
assign (resid  36 and name  HB# ) (resid  36 and name   HN )  2.5  0.7  0.4 ! A.270  at 1.06e+06
assign (resid  36 and name  HB# ) (resid  37 and name   HN )  3.0  1.2  0.5 ! A.487  at 4.17e+05
assign (resid  36 and name  HA  ) (resid  40 and name  HD* )  4.0  2.2  2.0 ! B.163  

! G37
assign (resid  37 and name  HA# ) (resid  37 and name   HN )  2.5  0.7  0.4 ! A.486  at 9.27e+05
assign (resid  37 and name  HA# ) (resid  38 and name   HN )  3.0  1.2  0.5 ! A.274  at 4.13e+05
assign (resid  37 and name   HN ) (resid  38 and name   HN )  3.0  1.2  0.5 ! A.7    at 3.61e+05
assign (resid  37 and name   HN ) (resid  39 and name   HN )  4.0  2.2  2.0 ! A.569  at 1.91e+05 

! L38
assign (resid  38 and name   HN ) (resid  39 and name   HN )  3.0  1.2  0.5 ! A.6    at 5.80e+05
assign (resid  38 and name  HA  ) (resid  38 and name  HD2#)  2.5  0.7  0.7 ! B.180  at 4.44e+05
assign (resid  38 and name  HN  ) (resid  38 and name   HG )  2.5  0.7  0.4 ! A.9    at 1.57e+06
assign (resid  38 and name   HG ) (resid  39 and name   HN )  4.0  2.2  1.0 ! A.329  at 5.23e+05
assign (resid  38 and name  HB# ) (resid  39 and name   HN )  4.0  2.2  1.0 ! A.330  at 3.64e+05
assign (resid  38 and name  HD* ) (resid  39 and name   HN )  4.0  2.2  1.5 ! A.331  at 3.37e+05
assign (resid  38 and name  HD2# ) (resid  41 and name  HE# )  4.0  2.2  2.0 ! B.181   

! F39
assign (resid  39 and name   HN ) (resid  40 and name   HN )  4.0  2.2  1.0 ! A.16   at 2.90e+05
assign (resid  39 and name  HB# ) (resid  40 and name   HN )  4.0  2.2  1.0 ! A.335  at 2.36e+05
assign (resid  39 and name  HA  ) (resid  42 and name  HB# )  4.0  2.2  2.0 ! B.184  at <7.41e4e+05 
assign (resid  39 and name  HD# ) (resid  40 and name  HN  )  4.0  2.2  1.0 ! A.572  at 2.82e+05
assign (resid  39 and name  HD# ) (resid  45 and name  HG2#)  4.0  2.2  2.0 ! A.572  at 2.82e+05
assign (resid  39 and name  HE# ) (resid  45 and name  HG2#)  4.0  2.2  1.5 ! A.572  at 2.82e+05
assign (resid  39 and name  HZ  ) (resid  45 and name  HG2#)  4.0  2.2  2.0 ! A.572  at 2.82e+05

! L40
assign (resid  40 and name  HG  ) (resid  40 and name   HN )  4.0  2.2  1.0 ! A.418  at 3.63e+05
assign (resid  40 and name  HB# ) (resid  40 and name   HN )  2.5  0.7  0.4 ! A.422  at 8.70e+05
assign (resid  40 and name  HD1#) (resid  40 and name   HA )  2.5  0.7  0.7 ! B.237  at 1.54e+05  
assign (resid  40 and name  HD2#) (resid  40 and name   HN )  4.0  2.2  1.5 ! A.418  at 3.64e+05
assign (resid  40 and name  HD2#) (resid  41 and name   HN )  4.0  2.2  1.5 ! A.415  at 2.48e+05
assign (resid  40 and name   HN ) (resid  41 and name   HN )  3.0  1.2  0.5 ! A.21   at 3.83e+05
assign (resid  40 and name   HA ) (resid  44 and name   HN )  4.0  2.2  1.0 ! A.42   at 3.55e+05
assign (resid  40 and name  HD1#) (resid  44 and name   HN )  4.0  2.2  1.5 ! A.283  at 4.12e+05 
assign (resid  40 and name  HD1#) (resid  45 and name   HN )  3.0  1.2  1.0 ! A.403  at 8.25e+05 
assign (resid  40 and name  HD1#) (resid  45 and name   HA )  4.0  2.2  2.0 ! B.107  at 1.13e+05 
assign (resid  40 and name  HD* ) (resid  46 and name   HA )  3.0  1.2  0.8 ! A.583  at 1.26e+05
assign (resid  40 and name  HD* ) (resid  46 and name   HN )  4.0  2.2  2.0 ! A.627  
assign (resid  40 and name  HD* ) (resid  46 and name  HG1#)  4.0  2.2  2.0 ! A.166  at 1.70e+05
assign (resid  40 and name  HD* ) (resid  49 and name HD* )  3.0  1.2  0.8 ! B.165  at 3.03e+05   

! K41
assign (resid  41 and name  HB# ) (resid  41 and name   HN )  2.5  0.7  0.4 ! A.412  at 1.49e+06
assign (resid  41 and name   HN ) (resid  42 and name   HN )  3.0  1.2  0.5 ! A.277  at 5.24e+05
assign (resid  41 and name   HN ) (resid  42 and name   HG )  4.0  2.2  1.0 ! A.571  
assign (resid  41 and name  HB# ) (resid  42 and name   HN )  3.0  1.2  0.5 ! A.30   at 5.42e+05

! L42
assign (resid  42 and name   HN ) (resid  43 and name   HN )  3.0  1.2  0.5 ! A.25   at 5.95e+05
assign (resid  42 and name   HA ) (resid  43 and name   HN )  4.0  2.2  1.0 ! A.37   at 3.98e+05
assign (resid  42 and name  HB# ) (resid  43 and name   HN )  3.0  1.2  0.5 ! A.282  at 4.44e+05

! H43
assign (resid  43 and name   HN ) (resid  44 and name   HN )  2.5  0.7  0.4 ! A.33   at 8.95e+05
assign (resid  43 and name  HB# ) (resid  44 and name   HN )  4.0  2.2  1.0 ! A.504  at 1.99e+05
assign (resid  43 and name   HN ) (resid  45 and name   HN )  4.0  2.2  1.0 ! A.50   at 2.52e+05
assign (resid  43 and name  HA  ) (resid  45 and name HG2# )  3.0  1.2  0.8 ! B.216  at 1.32e+05   
assign (resid  43 and name  HB# ) (resid  45 and name HG2# )  3.0  1.2  0.8 ! A.84   at 1.23e+05 
assign (resid  43 and name  HB# ) (resid  45 and name  HN  )  3.0  1.2  0.5 ! A.84   at 4.98e+05 
assign (resid  43 and name   HN ) (resid  45 and name HG2# )  4.0  2.2  2.0 ! A.595  at <1.92e+05

! G44
assign (resid  44 and name   HN ) (resid  45 and name   HN )  2.5  0.7  0.4 ! A.46   at 6.94e+05
assign (resid  44 and name  HA# ) (resid  45 and name   HN )  3.0  1.2  0.5 ! A.49   at 3.23e+05
assign (resid  44 and name   HN ) (resid  45 and name HG1# )  4.0  2.2  2.0 ! A.505  

! V45
assign (resid  45 and name  HA  ) (resid  45 and name  HG1#)  2.5  0.7  0.7 ! B.197  at 3.50e+05
assign (resid  45 and name   HA ) (resid  46 and name   HN )  2.5  0.7  0.4 ! A.51   at 1.86e+06
assign (resid  45 and name   HB ) (resid  46 and name   HN )  2.5  0.7  0.4 ! A.284  at 1.41e+06

! V46
assign (resid  46 and name  HG* ) (resid  46 and name   HN )  2.5  0.7  0.9 ! A.53   at 2.06e+06
assign (resid  46 and name   HB ) (resid  47 and name   HN )  3.0  1.2  0.5 ! A.338  at 4.92e+05
assign (resid  46 and name  HG* ) (resid  47 and name   HN )  3.0  1.2  1.0 ! A.402  at 6.59e+05
assign (resid  46 and name   HA ) (resid  47 and name   HN )  2.5  0.7  0.4 ! A.56   at 1.13e+06
assign (resid  46 and name  HA  ) (resid  46 and name  HG1#)  2.5  0.7  0.7 ! A.81  at 3.59e+05

! R47
assign (resid  47 and name  HA  ) (resid  48 and name  HD# )  2.5  0.7  0.7 ! B.282 

! P48
assign (resid  48 and name   HA ) (resid  49 and name   HN )  2.5  0.7  0.4 ! A.59   at 2.39e+06
assign ((resid 48 and name HB#) or (resid 49 and name HG)) (resid  49 and name   HN )  2.5  0.7  0.4 ! A.400  at 3.61e+05
assign ((resid 48 and name HB#) or (resid 49 and name HG)) (resid  50 and name   HN )  4.0  2.2  1.0 ! A.68   at 3.52e+05
assign (resid  48 and name  HB# ) (resid  51 and name   HN )  3.0  1.2  0.5 ! A.74   at 6.07e+05
assign (resid  48 and name  HB# ) (resid  51 and name  HD1#)  4.0  2.2  1.5 ! B.111  

! L49
assign (resid  49 and name HD2# ) (resid  49 and name   HA )  3.0  1.2  0.8 ! B.238  at 1.59e+05 
assign (resid  49 and name   HN ) (resid  49 and name HG   )  2.5  0.7  0.4 ! A.398 
assign (resid  49 and name   HN ) (resid  49 and name HD1# )  3.0  1.2  1.0 ! A.397 
assign (resid  49 and name   HN ) (resid  49 and name HD2# )  3.0  1.2  1.0 ! A.396 
assign (resid  49 and name   HN ) (resid  50 and name   HN )  3.0  1.2  0.5 ! A.57   at 4.64e+05
assign ((resid 49 and name HA) or (resid 50 and name HB#)) (resid 51 and name HN) 3.0 1.2 0.5 ! A.339 at 3.76e+05
assign (resid  49 and name  HB# ) (resid  50 and name   HN )  3.0  1.2  0.5 ! A.614 
assign (resid  49 and name  HD* ) (resid  50 and name   HN )  4.0  2.2  2.0 ! A.508  
assign (resid  49 and name   HA ) (resid  52 and name   HN )  4.0  2.2  1.0 ! A.289  at 3.94e+05
assign (resid  49 and name  HD1#) (resid  16 and name  HD# )  4.0  2.2  2.0 ! B.225  at 1.05e+05

! S50
assign (resid  50 and name   HN ) (resid  51 and name   HN )  3.0  1.2  0.5 ! A.73   at 5.84e+05
assign (resid  50 and name   HN ) (resid  51 and name   HG )  4.0  2.2  1.0 ! A.507  
assign (resid  50 and name   HA ) (resid  51 and name   HN )  4.0  2.2  1.0 ! A.286  at 3.47e+05
assign (resid  51 and name HD2# ) (resid  50 and name   HN )  4.0  2.2  1.5 ! A.286  at 2.43e+05

! L51
assign (resid  51 and name  HB2 ) (resid  51 and name   HN )  2.5  0.7  0.4 ! A.76   at 1.93e+06
assign (resid  51 and name   HN ) (resid  52 and name   HN )  2.5  0.7  0.4 ! A.72   at 8.26e+05
assign (resid  51 and name HD1# ) (resid  52 and name   HN )  4.0  2.2  1.5 ! A.292  at 3.82e+05
assign (resid  51 and name HD2# ) (resid  51 and name   HA )  2.5  0.7  0.7 ! A.292  at 6.10e+05

! K52
assign (resid  52 and name   HN ) (resid  53 and name   HN )  4.0  2.2  1.0 ! A.80   at 2.91e+05
assign (resid  52 and name   HA ) (resid  53 and name   HN )  2.5  0.7  0.4 ! A.82   at 2.04e+06
assign (resid  52 and name  HB# ) (resid  53 and name   HN )  3.0  1.2  0.5 ! A.511  
assign (resid  52 and name  HG# ) (resid  53 and name   HN )  3.0  1.2  0.5 ! A.509  
assign (resid  52 and name  HD# ) (resid  53 and name   HN )  3.0  1.2  0.5 ! A.510  

! T53
assign (resid  53 and name HG2# ) (resid  53 and name   HN )  2.5  0.7  0.9 ! A.394  at 1.05e+06
assign (resid  53 and name   HB ) (resid  54 and name   HN )  3.0  1.2  0.5 ! A.293  at 6.12e+05
assign (resid  53 and name HG2# ) (resid  54 and name   HN )  4.0  2.2  1.5 ! A.295  at 3.33e+05
assign (resid  53 and name HG2# ) (resid  56 and name  HD1#)  3.0  1.2  1.3 ! A.102  at 9.16e+04  
assign (resid  53 and name HG2# ) (resid  55 and name   HN )  3.0  1.2  1.0 ! A.102  at 6.37e+05
assign (resid  53 and name HG2# ) (resid  55 and name   HB )  4.0  2.2  1.5 ! B.213  

! D54
assign (resid  54 and name  HB# ) (resid  54 and name   HN )  3.0  1.2  0.5 ! A.392  at 5.25e+05
assign (resid  54 and name   HN ) (resid  55 and name   HN )  2.5  0.7  0.4 ! A.85   at 1.21e+06
assign (resid  54 and name   HN ) (resid 55 and name    HG*)  4.0 2.2 1.5 !A.391 at 4.11e+05
assign (resid  54 and name  HB# ) (resid  55 and name  HG* )  4.0 2.2 1.5   !B.86    

! V55
assign (resid  55 and name   HB ) (resid  55 and name   HN )  2.5  0.7  0.4 ! A.101  at 1.08e+06
assign ((resid 55 and name HG*) or (resid 56 and name HG2#)) (resid 58 and name HN) 4.0 2.2 1.5 !A.525 at 2.79e+05
assign ((resid 55 and name HG*) or (resid 56 and name HD1#)) (resid 56 and name HN) 3.0 1.2 1.0 !A.389 at 6.90e+05
assign (resid 55 and name   HA  )  (resid 56 and name HN    )  2.5  0.7  0.4 ! A.297  at 3.31e+06

! I56
assign (resid 56 and name   HG2#) (resid 57 and name    HN )  2.5  0.7  0.9 !A.386 at 9.86e+05
assign (resid  56 and name   HA ) (resid  57 and name   HN )  3.0  1.2  0.5 ! A.109  at 2.54e+06

! K57
assign (resid  57 and name   HN ) (resid  58 and name   HN )  4.0  2.2  1.0 ! A.524  at 2.71e+05
assign (resid  57 and name   HA ) (resid  58 and name   HN )  2.5  0.7  0.4 ! A.112  at 3.17e+06

! K58
assign (resid  58 and name   HA ) (resid  59 and name   HN )  2.5  0.7  0.4 ! A.342  at 2.11e+06
assign (resid  58 and name  HB# ) (resid  59 and name   HN )  3.0  1.2  0.5 ! A.429 

! R59
assign (resid 60 and name HN) ((resid 60 and name HA) or (resid 59 and name HA)) 2.5 0.7 0.4!A.382 at 2.61e+06 
assign (resid 59 and name HB#   ) (resid 60 and name    HN )  2.5  0.7  0.4 ! A.384/A.385

! N60
assign (resid  60 and name   HA ) (resid  61 and name   HN )  2.5  0.7  0.4 ! A.343  at 2.89e+06
assign (resid  60 and name  HB# ) (resid  61 and name   HN )  3.0  1.2  0.5 ! A.345  at 5.37e+05

! R61
assign (resid  61 and name   HN ) (resid  62 and name   HN )  4.0  2.2  1.0 ! A.117  at 4.51e+05
assign (resid  61 and name   HA ) (resid  62 and name   HN )  2.5  0.7  0.4 ! A.141  at 1.67e+06

! N62

! S63

! A64

! N65





2. within DNA

!DNA intraresidue NOEs

!C101
assign (resid 101 and name h2') (resid 101 and name h6) 2.5 0.7 0.01
assign (resid 101 and name h3') (resid 101 and name h6) 4.0 1.5 1.0
assign (resid 101 and name h1') (resid 101 and name h4') 3.0 0.7 0.5 

!A102
assign (resid 102 and name h2') (resid 102 and name h8) 2.5 0.7 0.01
assign (resid 102 and name h3') (resid 102 and name h8) 4.0 1.5 1.0 
assign (resid 102 and name h1') (resid 102 and name h8) 4.0 1.5 1.0 

!G103
assign (resid 103 and name h2') (resid 103 and name h8) 2.5 0.7 0.01
assign (resid 103 and name h3') (resid 103 and name h8) 4.0 1.5 1.0
assign (resid 103 and name h1') (resid 103 and name h8) 3.0 0.7 1.0
assign (resid 103 and name h1') (resid 103 and name h4') 3.0 0.7 0.5

!C104
assign (resid 104 and name h2') (resid 104 and name h6) 2.5 0.7 0.01
assign (resid 104 and name h3') (resid 104 and name h6) 4.0 1.5 1.0
assign (resid 104 and name h1') (resid 104 and name h6) 3.0 0.7 1.0

!G105
assign (resid 105 and name h2') (resid 105 and name h8) 2.5 0.7 0.01
assign (resid 105 and name h3') (resid 105 and name h8) 4.0 1.5 1.0
assign (resid 105 and name h1') (resid 105 and name h8) 3.0 0.7 1.0

!A106
assign (resid 106 and name h2') (resid 106 and name h8) 2.5 0.7 0.01
assign (resid 106 and name h3') (resid 106 and name h8) 4.0 1.5 1.0
assign (resid 106 and name h1') (resid 106 and name h8) 3.0 0.7 1.0
assign (resid 106 and name h1') (resid 106 and name h4') 3.0 0.7 0.5

!T107
assign (resid 107 and name h2') (resid 107 and name h6) 2.5 0.7 0.01
assign (resid 107 and name h3') (resid 107 and name h6) 4.0 1.5 1.0
assign (resid 107 and name h1') (resid 107 and name h6) 3.0 0.7 1.0
assign (resid 107 and name h1') (resid 107 and name h4') 3.0 0.7 0.5

!A108
assign (resid 108 and name h2') (resid 108 and name h8) 2.5 0.7 0.01
assign (resid 108 and name h3') (resid 108 and name h8) 4.0 1.5 1.0
assign (resid 108 and name h1') (resid 108 and name h8) 3.0 0.7 1.0

!G109
assign (resid 109 and name h1') (resid 109 and name h8) 4.0 1.5 1.0 
assign (resid 109 and name h2') (resid 109 and name h8) 2.5 0.7 0.2  
assign (resid 109 and name h3') (resid 109 and name h8) 4.0 1.5 1.0

!A110

!G111

!A112
assign (resid 112 and name h2') (resid 112 and name h8) 2.5 0.7 0.01
assign (resid 112 and name h3') (resid 112 and name h8) 4.0 1.5 1.0
assign (resid 112 and name h1') (resid 112 and name h8) 3.0 0.7 1.0
assign (resid 112 and name h1') (resid 112 and name h4') 3.0 0.7 0.5 

!C113
assign (resid 113 and name h2') (resid 113 and name h6) 2.5 0.7 0.01
assign (resid 113 and name h3') (resid 113 and name h6) 4.0 1.5 1.0
assign (resid 113 and name h1') (resid 113 and name h6) 3.0 0.7 1.0

!G114
assign (resid 114 and name h2') (resid 114 and name h8) 2.5 0.7 0.01
assign (resid 114 and name h3') (resid 114 and name h8) 4.0 1.5 1.0
assign (resid 114 and name h1') (resid 114 and name h8) 3.0 0.7 1.0 

!T115
assign (resid 115 and name h1') (resid 115 and name h6) 3.0 0.7 1.0
assign (resid 115 and name h3') (resid 115 and name h6) 4.0 1.5 1.0
assign (resid 115 and name h2') (resid 115 and name h6) 2.5 0.7 0.01 

!C116
assign (resid 116 and name h2') (resid 116 and name h6) 2.5 0.7 0.01 
assign (resid 116 and name h1') (resid 116 and name h6) 3.0 0.7 1.0 
assign (resid 116 and name h3') (resid 116 and name h6) 4.0 1.5 1.0

!T117
assign (resid 117 and name h1') (resid 117 and name h4') 3.0 0.7 0.5
assign (resid 117 and name h3') (resid 117 and name h6) 4.0 1.5 1.0 
assign (resid 117 and name h1') (resid 117 and name h6) 3.0 0.7 1.0 
assign (resid 117 and name h2') (resid 117 and name h6) 2.5 0.7 0.01 

!C118
assign (resid 118 and name h1') (resid 118 and name h6) 3.0 0.7 1.0
assign (resid 118 and name h3') (resid 118 and name h6) 4.0 1.5 1.0
assign (resid 118 and name h2') (resid 118 and name h6) 2.5 0.7 0.01
assign (resid 118 and name h1') (resid 118 and name h4') 3.0 0.7 0.5 

!T119
assign (resid 119 and name h1') (resid 119 and name h6) 3.0 0.7 1.0
assign (resid 119 and name h3') (resid 119 and name h6) 4.0 1.5 1.0
assign (resid 119 and name h2') (resid 119 and name h6) 2.5 0.7 0.01

!A120
assign (resid 120 and name h3') (resid 120 and name h8) 4.0 1.5 1.0
assign (resid 120 and name h1') (resid 120 and name h8) 3.0 0.7 1.0   
assign (resid 120 and name h2') (resid 120 and name h8) 3.0 0.7 1.0   

!T121
assign (resid 121 and name h1') (resid 121 and name h6) 4.0 1.5 1.0   
assign (resid 121 and name h3') (resid 121 and name h6) 4.0 1.5 1.0
assign (resid 121 and name h2') (resid 121 and name h6) 3.0 0.7 1.0   

!C122
assign (resid 122 and name h2') (resid 122 and name h6) 3.0 0.7 1.0   

!G123
assign (resid 123 and name h1') (resid 123 and name h8) 4.0 1.5 1.0  
assign (resid 123 and name h3') (resid 123 and name h8) 4.0 1.5 1.0
assign (resid 123 and name h2') (resid 123 and name h8) 2.5 0.7 0.01 

!C124 
assign (resid 124 and name h1') (resid 124 and name h6) 4.0 1.5 1.0  
assign (resid 124 and name h2') (resid 124 and name h6) 3.0 0.7 1.0  

!T125
assign (resid 125 and name h1') (resid 125 and name h6) 3.0 0.7 1.0  
assign (resid 125 and name h2') (resid 125 and name h6) 2.5 0.7 0.01 

!G126
assign (resid 126 and name h2') (resid 126 and name h8) 2.5 0.7 0.01  
assign (resid 126 and name h3') (resid 126 and name h8) 4.0 1.5 1.0
assign (resid 126 and name h1') (resid 126 and name h8) 3.0 0.7 1.0   
assign (resid 126 and name h1') (resid 126 and name h4') 3.0 0.7 0.5  

!interresidue-intrastrand

!Strand 1

!C101-A102
assign (resid 101 and name h1') (resid 102 and name h8) 4.0 1.5 1.0    
assign (resid 101 and name h2') (resid 102 and name h8) 3.0 0.7 1.0    
assign (resid 101 and name h2'') (resid 102 and name h8) 2.5 0.7 0.01  

!A102-G103
assign (resid 102 and name h1') (resid 103 and name h8) 3.0 0.7 1.0   
assign (resid 102 and name h2') (resid 103 and name h8) 3.0 0.7 1.0   
assign (resid 102 and name h2'') (resid 103 and name h8) 2.5 0.7 0.01 
assign (resid 102 and name h8) (resid 103 and name h8) 4.0 1.5 2.0    

!G103-C104
assign (resid 103 and name h1') (resid 104 and name h6) 3.0 0.7 1.0   
assign (resid 103 and name h2'') (resid 104 and name h6) 3.0 0.7 1.0  
assign (resid 103 and name h2') (resid 104 and name h6) 4.0 1.5 1.0   
assign (resid 103 and name h2'') (resid 104 and name h5) 4.0 1.5 1.0  
assign (resid 103 and name h8) (resid 104 and name h6)  4.0 1.5 2.0    
assign (resid 103 and name h8) (resid 104 and name h5)  4.0 1.5 2.0   

!C104-G105
assign (resid 104 and name h1') (resid 105 and name h8) 4.0 1.5 1.0   
assign (resid 104 and name h2') (resid 105 and name h8) 3.0 0.7 1.0    
assign (resid 104 and name h2'') (resid 105 and name h8) 2.5 0.7 0.01 
assign (resid 104 and name h6) (resid 105 and name h8)   4.0 1.5 2.0   

!G105-A106
assign (resid 105 and name h1') (resid 106 and name h8) 3.0 0.7 1.0   
assign (resid 105 and name h2'') (resid 106 and name h8) 2.5 0.7 0.01 
assign (resid 105 and name h2') (resid 106 and name h8) 3.0 0.7 1.0   
assign (resid 105 and name h8) (resid 106 and name h8) 4.0 1.5 1.0    

!A106-T107
assign (resid 106 and name h1') (resid 107 and name h5#)  4.0 1.5 2.0   
assign (resid 106 and name h1') (resid 107 and name h6) 3.0 0.7 1.0   
assign (resid 106 and name h2') (resid 107 and name h5#) 4.0 1.5 1.5 
assign (resid 106 and name h2'') (resid 107 and name h5#) 3.0 0.7 1.0  
assign (resid 106 and name h2') (resid 107 and name h6) 4.0 1.5 1.0   
assign (resid 106 and name h2'') (resid 107 and name h6) 3.0 0.7 1.0  
assign (resid 106 and name h8) (resid 107 and name h5#) 3.0 0.7 1.0    
assign (resid 106 and name h8) (resid 107 and name h6) 4.0 1.5 1.0    

!T107-A108
assign (resid 107 and name h1') (resid 108 and name h8) 4.0 1.5 1.0   
assign (resid 107 and name h2') (resid 108 and name h8) 4.0 1.5 1.0   
assign (resid 107 and name h2'') (resid 108 and name h8) 3.0 0.7 1.0  
assign (resid 107 and name h6) (resid 108 and name h8) 4.0 1.5 1.0    

!A108-G109
assign (resid 108 and name h1') (resid 109 and name h8)  4.0 1.5 2.0   

!G109-A110

!A110-G111

!G111-A112

!A112-C113
assign (resid 112 and name h1') (resid 113 and name h6) 3.0 0.7 1.0   
assign (resid 112 and name h1') (resid 113 and name h5) 4.0 1.5 1.0   
assign (resid 112 and name h2'') (resid 113 and name h6) 2.5 0.7 0.01 
assign (resid 112 and name h2'') (resid 113 and name h5) 3.0 0.7 1.0  
assign (resid 112 and name h8) (resid 113 and name h5) 3.0 0.7 1.0    
assign (resid 112 and name h8) (resid 113 and name h6) 4.0 1.5 1.0    

!Strand 2

!G114-T115
assign (resid 114 and name h1') (resid 115 and name h5#) 4.0 1.5 1.5   
assign (resid 114 and name h2') (resid 115 and name h5#) 4.0 1.5 1.5  
assign (resid 114 and name h8) (resid 115 and name h5#) 3.0 0.7 1.0    
assign (resid 114 and name h2'') (resid 115 and name h5#) 3.0 0.7 1.0 
assign (resid 114 and name h2') (resid 115 and name h6) 3.0 0.7 1.0   
assign (resid 114 and name h2'') (resid 115 and name h6) 2.5 0.7 0.01 
assign (resid 114 and name h1') (resid 115 and name h6) 3.0 0.7 1.0   

!T115-C116
assign (resid 115 and name h1') (resid 116 and name h6) 3.0 0.7 1.0   
assign (resid 115 and name h2') (resid 116 and name h6) 3.0 0.7 1.0   
assign (resid 115 and name h2'') (resid 116 and name h6) 2.5 0.7 0.01 
assign (resid 115 and name h5#) (resid 116 and name h5 ) 4.0 1.5 1.5  
assign (resid 115 and name h2'') (resid 116 and name h5 ) 4.0 1.5 1.0 
assign (resid 115 and name h6) (resid 116 and name h5 ) 4.0 1.5 1.0   
assign (resid 115 and name h6) (resid 116 and name h6 ) 4.0 1.5 1.0   

!C116-T117
assign (resid 116 and name h2') (resid 117 and name h5#) 3.0 0.7 1.0   
assign (resid 116 and name h1') (resid 117 and name h6) 3.0 0.7 1.0   
assign (resid 116 and name h2') (resid 117 and name h6) 4.0 1.5 1.0   
assign (resid 116 and name h5) (resid 117 and name h5#) 3.0 0.7 1.0    
assign (resid 116 and name h6) (resid 117 and name h5#) 3.0 0.7 1.0    

!T117-C118
assign (resid 117 and name h1') (resid 118 and name h6) 3.0 0.7 1.0   
assign (resid 117 and name h6) (resid 118 and name h5) 4.0 1.5 1.0    
assign (resid 117 and name h6) (resid 118 and name h6) 4.0 1.5 1.0    
assign (resid 117 and name h5#) (resid 118 and name h5) 4.0 1.5 1.5   
assign (resid 117 and name h2') (resid 118 and name h5) 4.0 1.5 1.0   
assign (resid 117 and name h2'') (resid 118 and name h5) 4.0 1.5 1.0  

!C118-T119
assign (resid 118 and name h2') (resid 119 and name h6) 4.0 1.5 1.0   
assign (resid 118 and name h2') (resid 119 and name h5#) 4.0 1.5 1.5   
assign (resid 118 and name h2'') (resid 119 and name h5#) 3.0 0.7 1.0  
assign (resid 118 and name h5) (resid 119 and name h5#) 3.0 0.7 1.0    
assign (resid 118 and name h6) (resid 119 and name h5#) 3.0 0.7 1.0   
assign (resid 118 and name h1') (resid 119 and name h5#) 4.0 1.5 1.5  
assign (resid 118 and name h1') (resid 119 and name h6)  4.0 1.5 2.0  

!T119-A120

!A120-T121
assign (resid 120 and name h1') (resid 121 and name h6)  4.0 1.5 2.0  
assign (resid 120 and name h2') (resid 121 and name h6)  4.0 1.5 2.0  
assign (resid 120 and name h2'') (resid 121 and name h6) 4.0 1.5 1.0  
assign (resid 120 and name h1') (resid 121 and name h5#) 4.0 1.5 1.5   
assign (resid 120 and name h2') (resid 121 and name h5#) 4.0 1.5 1.5   
assign (resid 120 and name h2'') (resid 121 and name h5#) 4.0 1.5 1.5  
assign (resid 120 and name h8) (resid 121 and name h5#) 3.0 0.7 1.0    
assign (resid 120 and name h8) (resid 121 and name h6) 4.0 1.5 1.0    

!T121-C122
assign (resid 121 and name h6) (resid 122 and name h5) 4.0 1.5 1.0    
assign (resid 121 and name h5#) (resid 122 and name h5) 4.0 1.5 2.0    

!C122-G123
assign (resid 122 and name h1') (resid 123 and name h8) 4.0 1.5 1.0   
assign (resid 122 and name h2') (resid 123 and name h8) 4.0 1.5 1.0   
assign (resid 122 and name h2'') (resid 123 and name h8) 3.0 0.7 1.0  

!G123-C124
assign (resid 123 and name h1') (resid 124 and name h5) 4.0 1.5 1.0   
assign (resid 123 and name h2') (resid 124 and name h6) 3.0 0.7 1.0   
assign (resid 123 and name h2'') (resid 124 and name h5) 3.0 0.7 1.0  
assign (resid 123 and name h2'') (resid 124 and name h6) 3.0 0.7 1.0  
assign (resid 123 and name h8) (resid 124 and name h6) 4.0 1.5 1.0    

!C124-T125 
assign (resid 124 and name h1') (resid 125 and name h5#)   4.0 1.5 2.0 
assign (resid 124 and name h1') (resid 125 and name h6)    4.0 1.5 1.0   
assign (resid 124 and name h2'') (resid 125 and name h6)   3.0 0.7 1.0  
assign (resid 124 and name h2') (resid 125 and name h6)    4.0 1.5 1.0   
assign (resid 124 and name h5) (resid 125 and name h5#)    3.0 0.7 1.0    
assign (resid 124 and name h6) (resid 125 and name h5#)    3.0 0.7 1.0   

!T125-G126
assign (resid 125 and name h1') (resid 126 and name h8) 4.0 1.5 1.0   
assign (resid 125 and name h2') (resid 126 and name h8) 4.0 1.5 2.0   
assign (resid 125 and name h2'') (resid 126 and name h8)  4.0 1.5 2.0  
assign (resid 125 and name h6) (resid 126 and name h8)  4.0 1.5 2.0   


!DNA long range sequential NOEs

!NOEs involving iminos and aminos
!imino-imino
assign (resid 103 and name h1) (resid 123 and name h1) 4.0 1.5 1.0   
assign (resid 123 and name h1) (resid 105 and name h1) 4.0 1.5 1.0    
assign (resid 105 and name h1) (resid 121 and name h3) 4.0 1.5 1.0    
assign (resid 121 and name h3) (resid 107 and name h3) 4.0 1.5 1.0    
assign (resid 107 and name h3) (resid 119 and name h3) 4.0 1.5 1.0    
assign (resid 119 and name h3) (resid 109 and name h1) 4.0 1.5 1.0    
assign (resid 109 and name h1) (resid 117 and name h3) 4.0 1.5 1.0    
assign (resid 117 and name h3) (resid 111 and name h1) 4.0 1.5 1.0    

!GC pairs
assign (resid 123 and name h1) (resid 104 and name hn*) 2.5 0.7 0.01  
assign (resid 105 and name h1) (resid 122 and name hn*) 2.5 0.7 0.01  
assign (resid 109 and name h1) (resid 118 and name hn*) 2.5 0.7 0.01  

!AT pairs
assign (resid 121 and name h3) (resid 106 and name h2) 2.5 0.7 0.01   
assign (resid 107 and name h3) (resid 120 and name h2) 2.5 0.7 0.01   
assign (resid 119 and name h3) (resid 108 and name h2) 2.5 0.7 0.01   
assign (resid 117 and name h3) (resid 110 and name h2) 2.5 0.7 0.01   

!Other interstrand NOEs involving h2
assign (resid 106 and name h2) (resid 105 and name h1) 3.0 0.7 0.5    
assign (resid 106 and name h2) (resid 107 and name h3) 3.0 0.7 1.0    
assign (resid 120 and name h2) (resid 121 and name h3) 3.0 0.7 0.5    
assign (resid 120 and name h2) (resid 119 and name h3) 3.0 0.7 1.0    
assign (resid 108 and name h2) (resid 107 and name h3) 3.0 0.7 1.0    
assign (resid 108 and name h2) (resid 109 and name h1) 3.0 0.7 1.0    
assign (resid 110 and name h2) (resid 109 and name h1) 3.0 0.7 1.0   
assign (resid 110 and name h2) (resid 111 and name h1) 4.0 1.5 1.0   

assign (resid 106 and name h2) (resid 120 and name h2) 3.0 0.7 0.5    
assign (resid 108 and name h2) (resid 120 and name h2) 3.0 0.7 0.5   

!CYT H5-imino NOEs
assign (resid 122 and name h5) (resid 121 and name h3) 4.0 1.5 2.0    
assign (resid 122 and name h5) (resid 105 and name h1) 4.0 1.5 1.0   
assign (resid 118 and name h5) (resid 119 and name h3) 4.0 1.5 2.0    
assign (resid 118 and name h5) (resid 109 and name h1) 4.0 1.5 1.0    
assign (resid 116 and name h5) (resid 117 and name h3) 4.0 1.5 2.0   
assign (resid 116 and name h5) (resid 111 and name h1) 4.0 1.5 1.0    

assign (resid 122 and name hn*) (resid 121 and name h3)  4.0 1.5 2.0 
assign (resid 118 and name hn*) (resid 117 and name h3)  4.0 1.5 2.0   
assign (resid 118 and name hn*) (resid 119 and name h3)  4.0 1.5 2.0   
assign (resid 116 and name hn*) (resid 117 and name h3)  4.0 1.5 2.0   



3. intermolecular NOEs


!P21 
assign (resid 21 and name HG#) (resid 120 and name H8 )  4.0  2.2  1.0
assign (resid 21 and name HG#) (resid 121 and name H5#)  4.0  2.2  1.5      
assign (resid 21 and name HA ) (resid 121 and name H5#)  4.0  2.2  1.5   
assign (resid 21 and name HB#) (resid 121 and name H5#)  3.0  1.2  0.8   
assigh (resid 21 and name HB#) (resid 121 and name H3')  4.0  2.2  2.0  

!L22 
assign (resid 22 and name HD1#) (resid 121 and name H5#)  3.0  0.7  1.3
assign (resid 22 and name HD2#) (resid 121 and name H5#)  2.5  0.7  1.2
assign (resid 22 and name HD2#) (resid 104 and name H3')  3.0  1.2  0.8  
assign (resid 22 and name HD1#) (resid 104 and name H3')  3.0  1.2  0.8  
assign (resid 22 and name  HG ) (resid 121 and name H5#)  4.0  2.2  1.5  
assign (resid 22 and name HD1#) (resid 103 and name H8 )  4.0  2.2  1.5 

!A35
assign (resid 35 and name  HA) (resid 119 and name H3')  4.0  2.2  1.0 
assign (resid 35 and name  HA) (resid 119 and name H6 )  4.0  2.2  1.0 
assign (resid 35 and name HA ) (resid 119 and name H2')  4.0  2.2  1.0 
assign (resid 35 and name HN ) (resid 119 and name H2')  4.0  2.2  2.0 !
assign (resid 35 and name HB#) (resid 119 and name H6 )  3.0  1.2  0.8 
assign (resid 35 and name HB#) (resid 119 and name H3')  2.5  0.7  0.7   
assign (resid 35 and name HB#) (resid 119 and name H2'')  4.0  2.2  1.5 
assign (resid 35 and name HB#) (resid 119 and name H2') 3.0  1.2  0.8 
assign (resid 35 and name HB#) (resid 119 and (name H5' or name H5''))  4.0  2.2  1.5
assign (resid 35 and name HB#) (resid 120 and name H3')  4.0  2.2  2.5 !

!L38 
assign (resid 38 and name HD1#) ((resid 119 and name H6) or (resid 120 and name H8))  4.0  2.2  1.0
assign (resid 38 and name HD1#) (resid 120 and name H3')  4.0  2.2  1.5 
assign (resid 38 and name HD2#) (resid 119 and name H5#)  4.0  2.2  2.0 
assign (resid 38 and name HD1#) (resid 119 and name H5#)  3.0  1.2  1.3 
assign (resid 38 and name HD1#) (resid 119 and name H2')  4.0  2.2  1.5 
assign (resid 38 and name HD2#) (resid 119 and name H2')  4.0  2.2  1.5 
assign (resid 38 and name HD1#) (resid 119 and name H2'') 4.0  2.2  1.5 

!F39 
assign (resid 39 and name HA) (resid 119 and name H5#)  4.0  2.2  1.5 

!L42 
assign (resid 42 and name HD*) (resid 119 and name H5#)  2.5  0.7  1.2
assign (resid 42 and name HD*) (resid 118 and name H5 )  4.0  2.2  1.5  
assign (resid 42 and name HD2#) (resid 107 and name H5#)  4.0  2.2  2.0

!L51
assign (resid 51 and name HD1#) (resid 118 and name H4') 4.0  2.2  1.5
assign (resid 51 and name HD1#) (resid 118 and name H3') 3.0  1.2  0.8 
assign (resid 51 and name HD1#) (resid 118 and (name H5' or name H5''))  4.0  2.2  1.5 
assign (resid 51 and name HD2#) (resid 118 and name H4') 4.0  2.2  1.5
assign (resid 51 and name HD2#) (resid 118 and (name H5' or name H5''))  4.0  2.2  1.5
assign (resid 51 and name HD2#) (resid 118 and name H3') 4.0  2.2  1.5 

!I56 
assign (resid 56 and name HG2#) (resid 120 and name H4') 3.0  1.2  0.8 
assign (resid 56 and name HG2#) (resid 120 and (name H5' or name H5''))  3.0  1.2  0.8

!R59 
assign (resid 59 and name HN ) (resid 121 and (name H5' or name H5''))  4.0  2.2  1.0
assign (resid 59 and name HN ) (resid 121 and name H4')  4.0  2.2  1.0
assign (resid 59 and name HB#) (resid 121 and (name H5' or name H5''))  4.0  2.2  1.0

!N60 
assign (resid 60 and name HN ) (resid 121 and (name H5' or name H5''))  4.0  2.2  1.0  
assign (resid 60 and name HN ) (resid 121 and name H4')  4.0  2.2  1.0  

!R61 
assign (resid 61 and name HA ) (resid 121 and (name H5' or name H5''))  4.0  2.2  1.0   
assign (resid 61 and name HG#) (resid 121 and (name H5' or name H5''))  4.0  2.2  1.0   
assign (resid 61 and name HD#) (resid 121 and (name H5' or name H5''))  4.0  2.2  1.0


4. backbone H-bonds within protein

!C15
assign (resid  15 and name  N   ) (resid  12 and name   O  )  3.3  0.7  0.2
assign (resid  15 and name  HN  ) (resid  12 and name   O  )  2.3  0.7  0.2

!R24  
assign (resid  24 and name  N   ) (resid  32 and name   O  )  3.3  0.7  0.2
assign (resid  24 and name  HN  ) (resid  32 and name   O  )  2.3  0.7  0.2

!L32  
assign (resid  32 and name  N   ) (resid  24 and name   O  )  3.3  0.7  0.2
assign (resid  32 and name  HN  ) (resid  24 and name   O  )  2.3  0.7  0.2

!G29  
assign (resid  29 and name  N   ) (resid  26 and name   O  )  3.3  0.7  0.2
assign (resid  29 and name  HN  ) (resid  26 and name   O  )  2.3  0.7  0.2

!F39
assign (resid  39 and name  N   ) (resid  35 and name   O  )  3.3  0.7  0.2
assign (resid  39 and name  HN  ) (resid  35 and name   O  )  2.3  0.7  0.2

!L40
assign (resid  40 and name  N   ) (resid  36 and name   O  )  3.3  0.7  0.2
assign (resid  40 and name  HN  ) (resid  36 and name   O  )  2.3  0.7  0.2

!K41
assign (resid  41 and name  N   ) (resid  37 and name   O  )  3.3  0.7  0.2
assign (resid  41 and name  HN  ) (resid  37 and name   O  )  2.3  0.7  0.2

!L42
assign (resid  42 and name  N   ) (resid  38 and name   O  )  3.3  0.7  0.2
assign (resid  42 and name  HN  ) (resid  38 and name   O  )  2.3  0.7  0.2

!H43
assign (resid  43 and name  N   ) (resid  39 and name   O  )  3.3  0.7  0.2
assign (resid  43 and name  HN  ) (resid  39 and name   O  )  2.3  0.7  0.2

assign (resid  44 and name  N   ) (resid  40 and name   O  )  3.3  0.7  0.2
assign (resid  44 and name  HN  ) (resid  40 and name   O  )  2.3  0.7  0.2

5. H-bonds within DNA


!***GC base pairs***
!BP 3
assign (resid 103 and name n1) (resid 124 and name n3) 2.95 .2 .2
assign (resid 103 and name H1) (resid 124 and name n3) 1.95 .2 .2
assign (resid 103 and name o6) (resid 124 and name n4) 2.91 .2 .2
assign (resid 103 and name o6) (resid 124 and name hn*) 1.91 .2 .2
assign (resid 103 and name n2) (resid 124 and name o2) 2.86 .2 .2
assign (resid 103 and name hn*) (resid 124 and name o2) 1.86 .2 .2
!BP 5
assign (resid 105 and name n1) (resid 122 and name n3) 2.95 .2 .2
assign (resid 105 and name H1) (resid 122 and name n3) 1.95 .2 .2
assign (resid 105 and name o6) (resid 122 and name n4) 2.91 .2 .2
assign (resid 105 and name o6) (resid 122 and name hn*) 1.91 .2 .2
assign (resid 105 and name n2) (resid 122 and name o2) 2.86 .2 .2
assign (resid 105 and name hn*) (resid 122 and name o2) 1.86 .2 .2
!BP 9
assign (resid 109 and name n1) (resid 118 and name n3) 2.95 .2 .2
assign (resid 109 and name H1) (resid 118 and name n3) 1.95 .2 .2
assign (resid 109 and name o6) (resid 118 and name n4) 2.91 .2 .2
assign (resid 109 and name o6) (resid 118 and name hn*) 1.91 .2 .2
assign (resid 109 and name n2) (resid 118 and name o2) 2.86 .2 .2
assign (resid 109 and name hn*) (resid 118 and name o2) 1.86 .2 .2
!BP 11
assign (resid 111 and name n1) (resid 116 and name n3) 2.95 .2 .2
assign (resid 111 and name H1) (resid 116 and name n3) 1.95 .2 .2
assign (resid 111 and name o6) (resid 116 and name n4) 2.91 .2 .2
assign (resid 111 and name o6) (resid 116 and name hn*) 1.91 .2 .2
assign (resid 111 and name n2) (resid 116 and name o2) 2.86 .2 .2
assign (resid 111 and name hn*) (resid 116 and name o2) 1.86 .2 .2

!***CG base pairs***
!BP 1
assign (resid 101 and name n3) (resid 126 and name n1) 2.95 .2 .2
assign (resid 101 and name n3) (resid 126 and name H1) 1.95 .2 .2
assign (resid 101 and name n4) (resid 126 and name o6) 2.91 .2 .2
assign (resid 101 and name hn*) (resid 126 and name o6) 1.91 .2 .2
assign (resid 101 and name o2) (resid 126 and name n2) 2.86 .2 .2
assign (resid 101 and name o2) (resid 126 and name hn*) 1.86 .2 .2

!BP 4
assign (resid 104 and name n3) (resid 123 and name n1) 2.95 .2 .2
assign (resid 104 and name n3) (resid 123 and name H1) 1.95 .2 .2
assign (resid 104 and name n4) (resid 123 and name o6) 2.91 .2 .2
assign (resid 104 and name hn*) (resid 123 and name o6) 1.91 .2 .2
assign (resid 104 and name o2) (resid 123 and name n2) 2.86 .2 .2
assign (resid 104 and name o2) (resid 123 and name hn*) 1.86 .2 .2

!BP 13
assign (resid 113 and name n3) (resid 114 and name n1) 2.95 .2 .2
assign (resid 113 and name n3) (resid 114 and name H1) 1.95 .2 .2
assign (resid 113 and name n4) (resid 114 and name o6) 2.91 .2 .2
assign (resid 113 and name hn*) (resid 114 and name o6) 1.91 .2 .2
assign (resid 113 and name o2) (resid 114 and name n2) 2.86 .2 .2
assign (resid 113 and name o2) (resid 114 and name hn*) 1.86 .2 .2

!***AT base pairs***
!BP 2
assign (resid 102 and name n1) (resid 125 and name n3) 2.82 .2 .2
assign (resid 102 and name n1) (resid 125 and name h3) 1.82 .2 .2
assign (resid 102 and name n6) (resid 125 and name o4) 2.95 .2 .2
assign (resid 102 and name hn*) (resid 125 and name o4) 1.95 0.2 0.2

!BP 6
assign (resid 106 and name n1) (resid 121 and name n3) 2.82 .2 .2
assign (resid 106 and name n1) (resid 121 and name h3) 1.82 .2 .2
assign (resid 106 and name n6) (resid 121 and name o4) 2.95 .2 .2
assign (resid 106 and name hn*) (resid 121 and name o4) 1.95 0.2 0.2

!BP 8
assign (resid 108 and name n1) (resid 119 and name n3) 2.82 .2 .2
assign (resid 108 and name n1) (resid 119 and name h3) 1.82 .2 .2
assign (resid 108 and name n6) (resid 119 and name o4) 2.95 .2 .2
assign (resid 108 and name hn*) (resid 119 and name o4) 1.95 0.2 0.2

!BP 10
assign (resid 110 and name n1) (resid 117 and name n3) 2.82 .2 .2
assign (resid 110 and name n1) (resid 117 and name h3) 1.82 .2 .2
assign (resid 110 and name n6) (resid 117 and name o4) 2.95 .2 .2
assign (resid 110 and name hn*) (resid 117 and name o4) 1.95 0.2 0.2

!BP 12
assign (resid 112 and name n1) (resid 115 and name n3) 2.82 .2 .2
assign (resid 112 and name n1) (resid 115 and name h3) 1.82 .2 .2
assign (resid 112 and name n6) (resid 115 and name o4) 2.95 .2 .2
assign (resid 112 and name hn*) (resid 115 and name o4) 1.95 0.2 0.2

!***TA base pairs***
!BP 7
assign (resid 107 and name n3) (resid 120 and name n1) 2.82 .2 .2
assign (resid 107 and name h3) (resid 120 and name n1) 1.82 .2 .2
assign (resid 107 and name o4) (resid 120 and name n6) 2.95 .2 .2
assign (resid 107 and name o4) (resid 120 and name hn*) 1.95 0.2 0.2

6. intermolecular hbonds


assign (resid 24 and name nh1)  (resid 105 and name o6) 3.1 0.5 0.2
assign (resid 24 and name hh12) (resid 105 and name o6) 2.1 0.5 0.2

assign (resid 24 and name nh2)  (resid 105 and name n7) 3.1 0.5 0.2 
assign (resid 24 and name hh22) (resid 105 and name n7) 2.1 0.5 0.2

7. repulsive distance restraints

assign (resid 24 and name nh1)  (resid 106 and name n6) 4.1 0.1 100.0
assign (resid 24 and name nh2)  (resid 106 and name n6) 4.1 0.1 100.0
assign (resid 24 and name nh1)  (resid 122 and name n4) 4.1 0.1 100.0
assign (resid 24 and name nh2)  (resid 122 and name n4) 4.1 0.1 100.0
assign (resid 24 and name nh1)  (resid 34 and name nd2) 4.1 0.1 100.0

assign (resid 34 and name od1)  (resid 121 and name o4) 4.1 0.1 100.0
assign (resid 59 and name nh1)  (resid 109 and name n2) 4.1 0.1 100.0
assign (resid 59 and name nh2)  (resid 109 and name n2) 4.1 0.1 100.0


8. intermolecular restraints involving phosphates

assign (resid 25 and name nh*) ((resid 103 and name p ) or
                               (resid 104 and name p )) 5.6 0.1 4.4
assign (resid 57 and name nz ) ((resid 111 and name p ) or
                               (resid 112 and name p )) 5.6 0.1 4.4




B. Torsion angle restraints

1. Protein

!!!psi
!! I56
assign (resid 56 and name n) (resid 56 and name ca)
       (resid 56 and name c) (resid 57 and name n) 1.0 135.0 20.0 2
!! K57
assign (resid 57 and name n) (resid 57 and name ca)
       (resid 57 and name c) (resid 58 and name n) 1.0 130.0 40.0 2
!! K58
assign (resid 58 and name n) (resid 58 and name ca)
       (resid 58 and name c) (resid 59 and name n) 1.0 140.0 40.0 2
!! R59
assign (resid 59 and name n) (resid 59 and name ca)
       (resid 59 and name c) (resid 60 and name n) 1.0 170.0 20.0 2
!! N60
assign (resid 60 and name n) (resid 60 and name ca)
       (resid 60 and name c) (resid 61 and name n) 1.0 180.0 40.0 2
!! R61
assign (resid 61 and name n) (resid 61 and name ca)
       (resid 61 and name c) (resid 62 and name n) 1.0 145.0 40.0 2

!!!phi
!! N3
assign (resid 2 and name c) (resid 3 and name n)
       (resid 3 and name ca) (resid 3 and name c) 1.0 -90.0 88.0 2
!! G4
!! E5
assign (resid 4 and name c) (resid 5 and name n)
       (resid 5 and name ca) (resid 5 and name c) 1.0 -90.0 88.0 2
!! Q6
assign (resid 5 and name c) (resid 6 and name n)
       (resid 6 and name ca) (resid 6 and name c) 1.0 -90.0 88.0 2
!! N7
assign (resid 6 and name c) (resid 7 and name n)
       (resid 7 and name ca) (resid 7 and name c) 1.0 -90.0 88.0 2
!! G8
!! P9
assign (resid 8 and name c) (resid 9 and name n)
       (resid 9 and name ca) (resid 9 and name c) 1.0 -90.0 88.0 2
!! T10
assign (resid 9 and name c) (resid 10 and name n)
       (resid 10 and name ca) (resid 10 and name c) 1.0 -60.0 20.0 2
!! T11
assign (resid 10 and name c) (resid 11 and name n)
       (resid 11 and name ca) (resid 11 and name c) 1.0 -140.0 20.0 2
!! C12
assign (resid 11 and name c) (resid 12 and name n)
      (resid 12 and name ca) (resid 12 and name c) 1.0 -60.0 20.0 2
!! T13
assign (resid 12 and name c) (resid 13 and name n)
       (resid 13 and name ca) (resid 13 and name c) 1.0 -70.0 20.0 2
!! N14
assign (resid 13 and name c) (resid 14 and name n)
       (resid 14 and name ca) (resid 14 and name c) 1.0 -100.0 20.0 2
!! C15
assign (resid 14 and name c) (resid 15 and name n)
       (resid 15 and name ca) (resid 15 and name c) 1.0 -130.0 20.0 2
!! F16 
assign (resid 15 and name c) (resid 16 and name n)
       (resid 16 and name ca) (resid 16 and name c) 1.0 60.0 20.0 2
!! T17
assign (resid 16 and name c) (resid 17 and name n)
        (resid 17 and name ca) (resid 17 and name c) 1.0 -60.0 20.0 2
!! Q18
assign (resid 17 and name c) (resid 18 and name n)
        (resid 18 and name ca) (resid 18 and name c) 1.0 -100.0 20.0 2
!! T19
assign (resid 18 and name c) (resid 19 and name n)
       (resid 19 and name ca) (resid 19 and name c) 1.0 -105.0 20.0 2
!! T20
assign (resid 19 and name c) (resid 20 and name n)
       (resid 20 and name ca) (resid 20 and name c) 1.0 -165.0 20.0 2
!! P21
assign (resid 20 and name c) (resid 21 and name n)
       (resid 21 and name ca) (resid 21 and name c) 1.0 -80.0 20.0 2
!! L22
assign (resid 21 and name c) (resid 22 and name n)
       (resid 22 and name ca) (resid 22 and name c) 1.0 -150.0 20.0 2
!! W23
assign (resid 22 and name c) (resid 23 and name n)
       (resid 23 and name ca) (resid 23 and name c) 1.0 -90.0 20.0 2
!! R24
assign (resid 23 and name c) (resid 24 and name n)
       (resid 24 and name ca) (resid 24 and name c) 1.0 -110.0 20.0 2
!! R25
assign (resid 24 and name c) (resid 25 and name n)
       (resid 25 and name ca) (resid 25 and name c) 1.0 -140.0 20.0 2
!! N26
assign (resid 25 and name c) (resid 26 and name n)
       (resid 26 and name ca) (resid 26 and name c) 1.0 -90.0 20.0 2
!! P27
assign (resid 26 and name c) (resid 27 and name n)
       (resid 27 and name ca) (resid 27 and name c) 1.0 -50.0 20.0 2
!! E28
assign (resid 27 and name c) (resid 28 and name n)
       (resid 28 and name ca) (resid 28 and name c) 1.0 -100.0 20.0 2
!! G29
!! Q30
assign (resid 29 and name c) (resid 30 and name n)
       (resid 30 and name ca) (resid 30 and name c) 1.0 -90.0 20.0 2
!! P31
assign (resid 30 and name c) (resid 31 and name n)
       (resid 31 and name ca) (resid 31 and name c) 1.0 -70.0 20.0 2
!! L32
assign (resid 31 and name c) (resid 32 and name n)
       (resid 32 and name ca) (resid 32 and name c) 1.0 -130.0 20.0 2
!! C33
assign (resid 32 and name c) (resid 33 and name n)
       (resid 33 and name ca) (resid 33 and name c) 1.0 -90.0 20.0 2
!! N34
assign (resid 33 and name c) (resid 34 and name n)
       (resid 34 and name ca) (resid 34 and name c) 1.0 -60.0 20.0 2
!! A35
assign (resid 34 and name c) (resid 35 and name n)
       (resid 35 and name ca) (resid 35 and name c) 1.0 -60.0 20.0 2
!! C36
assign (resid 35 and name c) (resid 36 and name n)
       (resid 36 and name ca) (resid 36 and name c) 1.0 -60.0 20.0 2
!! G37
assign (resid 36 and name c) (resid 37 and name n)
       (resid 37 and name ca) (resid 37 and name c) 1.0 -60.0 20.0 2
!! L38
assign (resid 37 and name c) (resid 38 and name n)
       (resid 38 and name ca) (resid 38 and name c) 1.0 -60.0 20.0 2
!! F39
assign (resid 38 and name c) (resid 39 and name n)
       (resid 39 and name ca) (resid 39 and name c) 1.0 -60.0 20.0 2
!! L40
assign (resid 39 and name c) (resid 40 and name n)
       (resid 40 and name ca) (resid 40 and name c) 1.0 -60.0 20.0 2
!! K41
assign (resid 40 and name c) (resid 41 and name n)
       (resid 41 and name ca) (resid 41 and name c) 1.0 -60.0 20.0 2
!! L42
assign (resid 41 and name c) (resid 42 and name n)
       (resid 42 and name ca) (resid 42  and name c) 1.0 -60.0 20.0 2
!! H43
assign (resid 42 and name c) (resid 43 and name n)
       (resid 43 and name ca) (resid 43  and name c) 1.0 -90.0 20.0 2
!! G44
assign (resid 43 and name c) (resid 44 and name n)
       (resid 44 and name ca) (resid 44 and name c) 1.0 70.0 20.0 2
!! V45
assign (resid 44 and name c) (resid 45 and name n)
       (resid 45 and name ca) (resid 45 and name c) 1.0 -140.0 20.0 2
!! V46
assign (resid 45 and name c) (resid 46 and name n)
       (resid 46 and name ca) (resid 46 and name c) 1.0 -60.0 20.0 2
!! R47
assign (resid 46 and name c) (resid 47 and name n)
       (resid 47 and name ca) (resid 47 and name c) 1.0 -90.0 88.0 2
!! P48
assign (resid 47 and name c) (resid 48 and name n)
       (resid 48 and name ca) (resid 48 and name c) 1.0 -60.0 40.0 2
!! L49
assign (resid 48 and name c) (resid 49 and name n)
       (resid 49 and name ca) (resid 49 and name c) 1.0 -60.0 20.0 2
!! S50
assign (resid 49 and name c) (resid 50 and name n)
       (resid 50 and name ca) (resid 50 and name c) 1.0 -60.0 20.0 2
!! L51
assign (resid 50 and name c) (resid 51 and name n)
       (resid 51 and name ca) (resid 51 and name c) 1.0 -75.0 20.0 2
!! K52
assign (resid 51 and name c) (resid 52 and name n)
       (resid 52 and name ca) (resid 52 and name c) 1.0 -55.0 20.0 2
!! T53
assign (resid 52 and name c) (resid 53 and name n)
       (resid 53 and name ca) (resid 53 and name c) 1.0 -150.0 20.0 2
!! D54 
assign (resid 53 and name c) (resid 54 and name n)
       (resid 54 and name ca) (resid 54 and name c) 1.0 -90.0 20.0 2
!! V55
assign (resid 54 and name c) (resid 55 and name n)
       (resid 55 and name ca) (resid 55 and name c) 1.0 -120.0 20.0 2
!! I56
assign (resid 55 and name c) (resid 56 and name n)
       (resid 56 and name ca) (resid 56 and name c) 1.0 -120.0 20.0 2
!! K57
assign (resid 56 and name c) (resid 57 and name n)
       (resid 57 and name ca) (resid 57 and name c) 1.0 -80.0 20.0 2
!! K58
assign (resid 57 and name c) (resid 58 and name n)
       (resid 58 and name ca) (resid 58 and name c) 1.0 -80.0 20.0 2
!! R59
assign (resid 58 and name c) (resid 59 and name n)
       (resid 59 and name ca) (resid 59 and name c) 1.0 -100.0 20.0 2
!! N60
assign (resid 59 and name c) (resid 60 and name n)
       (resid 60 and name ca) (resid 60 and name c) 1.0 -80.0 20.0 2
!! R61
assign (resid 60 and name c) (resid 61 and name n)
       (resid 61 and name ca) (resid 61 and name c) 1.0 -140.0 40.0 2
!! N62
assign (resid 61 and name c) (resid 62 and name n)
       (resid 62 and name ca) (resid 62 and name c) 1.0 -90.0 88.0 2
!! S63
assign (resid 62 and name c) (resid 63 and name n)
       (resid 63 and name ca) (resid 63 and name c) 1.0 -90.0 88.0 2
!! A64
assign (resid 63 and name c) (resid 64 and name n)
       (resid 64 and name ca) (resid 64 and name c) 1.0 -90.0 88.0 2
!! N65
assign (resid 64 and name c) (resid 65 and name n)
       (resid 65 and name ca) (resid 65 and name c) 1.0 -90.0 88.0 2
!! S66
assign (resid 65 and name c) (resid 66 and name n)
       (resid 66 and name ca) (resid 66 and name c) 1.0 -90.0 88.0 2

!! Chi 1 angle restraints

!! T10
assign (resid 10 and name n)   (resid 10 and name ca)
      (resid 10 and name cb)  (resid 10 and name og1) 1.0 -60.0 20.0 2
!! T11 
assign (resid 11 and name n)   (resid 11 and name ca)
       (resid 11 and name cb)  (resid 11 and name og1) 1.0 -60.0 20.0 2
!! T13
assign (resid 13 and name n)   (resid 13 and name ca)
       (resid 13 and name cb)  (resid 13 and name og1) 1.0 60.0 20.0 2
!! N14
assign (resid 14 and name n)   (resid 14 and name ca)
       (resid 14 and name cb)  (resid 14 and name cg) 1.0 -60.0 20.0 2
!! T17 
!! T19
assign (resid 19 and name n)   (resid 19 and name ca)
       (resid 19 and name cb)  (resid 19 and name og1) 1.0 -60.0 20.0 2
!! T20
assign (resid 20 and name n)   (resid 20 and name ca)
       (resid 20 and name cb)  (resid 20 and name og1) 1.0 180.0 20.0 2
!! L22
assign (resid 22 and name n)   (resid 22 and name ca)
       (resid 22 and name cb)  (resid 22 and name cg) 1.0 180.0 20.0 2
!! W23
assign (resid 23 and name n)   (resid 23 and name ca)
       (resid 23 and name cb)  (resid 23 and name cg) 1.0 -60.0 20.0 2
!! R24
assign (resid 24 and name n)   (resid 24 and name ca)
       (resid 24 and name cb)  (resid 24 and name cg) 1.0 -60.0 20.0 2
!! R25
assign (resid 25 and name n)   (resid 25 and name ca)
       (resid 25 and name cb)  (resid 25 and name cg) 1.0 0.0 90.0 2

!! N26
assign (resid 26 and name n)   (resid 26 and name ca)
       (resid 26 and name cb)  (resid 26 and name cg) 1.0 180.0 20.0 2

!! E28 
assign (resid 28 and name n)   (resid 28 and name ca)
       (resid 28 and name cb)  (resid 28 and name cg) 1.0 -60.0 20.0 2
!! Q30
assign (resid 30 and name n)   (resid 30 and name ca)
       (resid 30 and name cb)  (resid 30 and name cg) 1.0 -60.0 20.0 2
!! L32
assign (resid 32 and name n)   (resid 32 and name ca)
       (resid 32 and name cb)  (resid 32 and name cg) 1.0 -60.0 20.0 2
!! N34 . 
assign (resid 34 and name n)   (resid 34 and name ca)
       (resid 34 and name cb)  (resid 34 and name cg) 1.0 0.0 90.0 2
!! L38 
assign (resid 38 and name n)   (resid 38 and name ca)
       (resid 38 and name cb)  (resid 38 and name cg) 1.0 -60.0 20.0 2
!! F39 
assign (resid 39 and name n)   (resid 39 and name ca)
       (resid 39 and name cb)  (resid 39 and name cg) 1.0 180.0 20.0 2
!! L40   
assign (resid 40 and name n)   (resid 40 and name ca)
       (resid 40 and name cb)  (resid 40 and name cg) 1.0 180.0 20.0 2
!! K41 
assign (resid 41 and name n)   (resid 41 and name ca)
       (resid 41 and name cb)  (resid 41 and name cg) 1.0 180.0 20.0 2
!! L42
assign (resid 42 and name n)   (resid 42 and name ca)
       (resid 42 and name cb)  (resid 42 and name cg) 1.0 -60.0 20.0 2
!! H43 based on model
assign (resid 43 and name n)   (resid 43 and name ca)
       (resid 43 and name cb)  (resid 43 and name cg) 1.0 -60.0 20.0 2
!! V45
assign (resid 45 and name n)   (resid 45 and name ca)
       (resid 45 and name cb)  (resid 45 and name cg1) 1.0 -60.0 20.0 2
!! V46
assign (resid 46 and name n)   (resid 46 and name ca)
       (resid 46 and name cb)  (resid 46 and name cg1) 1.0 -60.0 20.0 2
!! R47
assign (resid 47 and name n)   (resid 47 and name ca)
       (resid 47 and name cb)  (resid 47 and name cg) 1.0 180.0 20.0 2
!! L49
assign (resid 49 and name n)   (resid 49 and name ca)
       (resid 49 and name cb)  (resid 49 and name cg) 1.0 -60.0 20.0 2
!! L51
assign (resid 51 and name n)   (resid 51 and name ca)
       (resid 51 and name cb)  (resid 51 and name cg) 1.0 -60.0 20.0 2
!! K52
assign (resid 52 and name n)   (resid 52 and name ca)
       (resid 52 and name cb)  (resid 52 and name cg) 1.0 180.0 20.0 2
!! T53
assign (resid 53 and name n)   (resid 53 and name ca)
       (resid 53 and name cb)  (resid 53 and name og1) 1.0 180.0 20.0 2
!! D54
assign (resid 54 and name n)   (resid 54 and name ca)
       (resid 54 and name cb)  (resid 54 and name cg) 1.0 -60.0 20.0 2
!! I56
assign (resid 56 and name n)   (resid 56 and name ca)
       (resid 56 and name cb)  (resid 56 and name cg1) 1.0 -60.0 20.0 2
!! K57
assign (resid 57 and name n)   (resid 57 and name ca)
       (resid 57 and name cb)  (resid 57 and name cg) 1.0 180.0 20.0 2
!! K58
assign (resid 58 and name n)   (resid 58 and name ca)
       (resid 58 and name cb)  (resid 58 and name cg) 1.0 -60.0 20.0 2
!! R59
assign (resid 59 and name n)   (resid 59 and name ca)
       (resid 59 and name cb)  (resid 59 and name cg) 1.0 -60.0 20.0 2
!! N60
assign (resid 60 and name n)   (resid 60 and name ca)
       (resid 60 and name cb)  (resid 60 and name cg) 1.0 0.0 90.0 2
!! R61
assign (resid 61 and name n)   (resid 61 and name ca)
       (resid 61 and name cb)  (resid 61 and name cg) 1.0 -60.0 20.0 2


!Chi 1 Cys
!C12
assign (resid 12 and name n) (resid 12 and name ca)
       (resid 12 and name cb) (resid 12 and name sg) 1.0 180.0 20.0 2

!C15
assign (resid 15 and name n) (resid 15 and name ca)
       (resid 15 and name cb) (resid 15 and name sg) 1.0 60.0 20.0 2

!C33
assign (resid 33 and name n) (resid 33 and name ca)
       (resid 33 and name cb) (resid 33 and name sg) 1.0 60.0 20.0 2

!C36
assign (resid 36 and name n) (resid 36 and name ca)
       (resid 36 and name cb) (resid 36 and name sg) 1.0 -60.0 20.0 2


!! Chi 2 angle restraints

!! F16
assign (resid 16 and name ca) (resid 16 and name cb)
       (resid 16 and name cg) (resid 16 and name cd1) 1.0 90.0 20.0 2
!! F39
assign (resid 39 and name ca) (resid 39 and name cb)
       (resid 39 and name cg) (resid 39 and name cd1) 1.0 90.0 20.0 2
!! H43
assign (resid 43 and name ca) (resid 43 and name cb)
       (resid 43 and name cg) (resid 43 and name nd1) 1.0 90.0 20.0 2

!! R24
assign (resid 24 and name ca) (resid 24 and name cb)
       (resid 24 and name cg) (resid 24 and name cd) 1.0 -60.0 30.0 2
!! R47
assign (resid 47 and name ca) (resid 47 and name cb)
       (resid 47 and name cg) (resid 47 and name cd) 1.0 120.0 90.0 2

!! R59
assign (resid 59 and name ca) (resid 59 and name cb)
       (resid 59 and name cg) (resid 59 and name cd) 1.0 -120.0 90.0 2
!! R61
assign (resid 61 and name ca) (resid 61 and name cb)
       (resid 61 and name cg) (resid 61 and name cd) 1.0 -120.0 90.0 2

!I56 chi2 of ile
assign (resid 56 and name ca) (resid 56 and name cb)
       (resid 56 and name cg1) (resid 56 and name cd1) 1.0 180.0 20.0 2

!chi2 of Leu
!L22
assign (resid 22 and name ca) (resid 22 and name cb)
       (resid 22 and name cg) (resid 22 and name cd1) 1.0 60.0 20.0 2
!L32
assign (resid 32 and name ca) (resid 32 and name cb)
       (resid 32 and name cg) (resid 32 and name cd1) 1.0 180.0 20.0 2
!L38
assign (resid 38 and name ca) (resid 38 and name cb)
       (resid 38 and name cg) (resid 38 and name cd1) 1.0 180.0 20.0 2
!L40   Andrat till 180,60 fran Nya kopplingdata 970217
assign (resid 40 and name ca) (resid 40 and name cb)
       (resid 40 and name cg) (resid 40 and name cd1) 1.0 60.0 20.0 2
!L42
assign (resid 42 and name ca) (resid 42 and name cb)
       (resid 42 and name cg) (resid 42 and name cd1) 1.0 180.0 20.0 2
!L49
assign (resid 49 and name ca) (resid 49 and name cb)
       (resid 49 and name cg) (resid 49 and name cd1) 1.0 180.0 20.0 2
!L51
assign (resid 51 and name ca) (resid 51 and name cb)
       (resid 51 and name cg) (resid 51 and name cd1) 1.0 180.0 20.0 2

!! Chi 3 

!!R24 
assign (resid 24 and name cb) (resid 24 and name cg)
       (resid 24 and name cd) (resid 24 and name ne) 1.0  180.0 30.0 2


2. DNA

!Strand 1
assign  (resid  101 and name  c4') (resid  101 and name  c3')
        (resid  101 and name  o3') (resid  102 and name   p ) 1.0 180.0 50.0 2
assign  (resid  101 and name  c3') (resid  101 and name  o3')
        (resid  102 and name   p ) (resid  102 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  101 and name  o3') (resid  102 and name   p )
        (resid  102 and name  o5') (resid  102 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  102 and name   p ) (resid  102 and name  o5')
        (resid  102 and name  c5') (resid  102 and name  c4') 1.0 180.0 50.0 2

assign  (resid  102 and name  c4') (resid  102 and name  c3')
        (resid  102 and name  o3') (resid  103 and name   p ) 1.0 180.0 50.0 2
assign  (resid  102 and name  c3') (resid  102 and name  o3')
        (resid  103 and name   p ) (resid  103 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  102 and name  o3') (resid  103 and name   p )
        (resid  103 and name  o5') (resid  103 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  103 and name   p ) (resid  103 and name  o5')
        (resid  103 and name  c5') (resid  103 and name  c4') 1.0 180.0 50.0 2

assign  (resid  103 and name  c4') (resid  103 and name  c3')
        (resid  103 and name  o3') (resid  104 and name   p ) 1.0 180.0 50.0 2
assign  (resid  103 and name  c3') (resid  103 and name  o3')
        (resid  104 and name   p ) (resid  104 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  103 and name  o3') (resid  104 and name   p )
        (resid  104 and name  o5') (resid  104 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  104 and name   p ) (resid  104 and name  o5')
        (resid  104 and name  c5') (resid  104 and name  c4') 1.0 180.0 50.0 2

assign  (resid  104 and name  c4') (resid  104 and name  c3')
        (resid  104 and name  o3') (resid  105 and name   p ) 1.0 180.0 50.0 2
assign  (resid  104 and name  c3') (resid  104 and name  o3')
        (resid  105 and name   p ) (resid  105 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  104 and name  o3') (resid  105 and name   p )
        (resid  105 and name  o5') (resid  105 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  105 and name   p ) (resid  105 and name  o5')
        (resid  105 and name  c5') (resid  105 and name  c4') 1.0 180.0 50.0 2

assign  (resid  105 and name  c4') (resid  105 and name  c3')
        (resid  105 and name  o3') (resid  106 and name   p ) 1.0 180.0 50.0 2
assign  (resid  105 and name  c3') (resid  105 and name  o3')
        (resid  106 and name   p ) (resid  106 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  105 and name  o3') (resid  106 and name   p )
        (resid  106 and name  o5') (resid  106 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  106 and name   p ) (resid  106 and name  o5')
        (resid  106 and name  c5') (resid  106 and name  c4') 1.0 180.0 50.0 2

assign  (resid  106 and name  c4') (resid  106 and name  c3')
        (resid  106 and name  o3') (resid  107 and name   p ) 1.0 180.0 50.0 2
assign  (resid  106 and name  c3') (resid  106 and name  o3')
        (resid  107 and name   p ) (resid  107 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  106 and name  o3') (resid  107 and name   p )
        (resid  107 and name  o5') (resid  107 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  107 and name   p ) (resid  107 and name  o5')
        (resid  107 and name  c5') (resid  107 and name  c4') 1.0 180.0 50.0 2

assign  (resid  107 and name  c4') (resid  107 and name  c3')
        (resid  107 and name  o3') (resid  108 and name   p ) 1.0 180.0 50.0 2
assign  (resid  107 and name  c3') (resid  107 and name  o3')
        (resid  108 and name   p ) (resid  108 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  107 and name  o3') (resid  108 and name   p )
        (resid  108 and name  o5') (resid  108 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  108 and name   p ) (resid  108 and name  o5')
        (resid  108 and name  c5') (resid  108 and name  c4') 1.0 180.0 50.0 2

assign  (resid  108 and name  c4') (resid  108 and name  c3')
        (resid  108 and name  o3') (resid  109 and name   p ) 1.0 180.0 50.0 2
assign  (resid  108 and name  c3') (resid  108 and name  o3')
        (resid  109 and name   p ) (resid  109 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  108 and name  o3') (resid  109 and name   p )
        (resid  109 and name  o5') (resid  109 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  109 and name   p ) (resid  109 and name  o5')
        (resid  109 and name  c5') (resid  109 and name  c4') 1.0 180.0 50.0 2

assign  (resid 109 and name  c4') (resid 109 and name  c3')
        (resid 109 and name  o3') (resid 110 and name   p ) 1.0 180.0 50.0 2
assign  (resid 109 and name  c3') (resid 109 and name  o3')
        (resid 110 and name   p ) (resid 110 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 109 and name  o3') (resid 110 and name   p )
        (resid 110 and name  o5') (resid 110 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 110 and name   p ) (resid 110 and name  o5')
        (resid 110 and name  c5') (resid 110 and name  c4') 1.0 180.0 50.0 2

assign  (resid 110 and name  c4') (resid 110 and name  c3')
        (resid 110 and name  o3') (resid 111 and name   p ) 1.0 180.0 50.0 2
assign  (resid 110 and name  c3') (resid 110 and name  o3')
        (resid 111 and name   p ) (resid 111 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 110 and name o3')  (resid 111 and name   p )
        (resid 111 and name  o5') (resid 111 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 111 and name   p ) (resid 111 and name  o5')
        (resid 111 and name  c5') (resid 111 and name  c4') 1.0 180.0 50.0 2

assign  (resid 111 and name  c4') (resid 111 and name  c3')
        (resid 111 and name  o3') (resid 112 and name   p ) 1.0 180.0 50.0 2
assign  (resid 111 and name  c3') (resid 111 and name  o3')
        (resid 112 and name   p ) (resid 112 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 111 and name  o3') (resid 112 and name   p )
        (resid 112 and name  o5') (resid 112 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 112 and name   p ) (resid 112 and name  o5')
        (resid 112 and name  c5') (resid 112 and name  c4') 1.0 180.0 50.0 2

assign  (resid 112 and name  c4') (resid 112 and name  c3')
        (resid 112 and name  o3') (resid 113 and name   p ) 1.0 180.0 50.0 2
assign  (resid 112 and name  c3') (resid 112 and name  o3')
        (resid 113 and name   p ) (resid 113 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 112 and name  o3') (resid 113 and name   p )
        (resid 113 and name  o5') (resid 113 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 113 and name   p ) (resid 113 and name  o5')
        (resid 113 and name  c5') (resid 113 and name  c4') 1.0 180.0 50.0 2


!Strand 2
assign  (resid 114 and name  c4') (resid 114 and name  c3')
        (resid 114 and name  o3') (resid 115 and name   p ) 1.0 180.0 50.0 2
assign  (resid 114 and name  c3') (resid 114 and name  o3')
        (resid 115 and name   p ) (resid 115 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 114 and name  o3') (resid 115 and name   p )
        (resid 115 and name  o5') (resid 115 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 115 and name   p ) (resid 115 and name  o5')
        (resid 115 and name  c5') (resid 115 and name  c4') 1.0 180.0 50.0 2

assign  (resid 115 and name  c4') (resid 115 and name  c3')
        (resid 115 and name  o3') (resid 116 and name   p ) 1.0 180.0 50.0 2
assign  (resid 115 and name  c3') (resid 115 and name  o3')
        (resid 116 and name   p ) (resid 116 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 115 and name  o3') (resid 116 and name   p )
        (resid 116 and name  o5') (resid 116 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 116 and name   p ) (resid 116 and name  o5')
        (resid 116 and name  c5') (resid 116 and name  c4') 1.0 180.0 50.0 2

assign  (resid 117 and name  c4') (resid 117 and name  c3')
        (resid 117 and name  o3') (resid 118 and name   p ) 1.0 180.0 50.0 2
assign  (resid 117 and name  c3') (resid 117 and name  o3')
        (resid 118 and name   p ) (resid 118 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 117 and name  o3') (resid 118 and name   p )
        (resid 118 and name  o5') (resid 118 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 118 and name   p ) (resid 118 and name  o5')
        (resid 118 and name  c5') (resid 118 and name  c4') 1.0 180.0 50.0 2

assign  (resid 118 and name  c4') (resid 118 and name  c3')
        (resid 118 and name  o3') (resid 119 and name   p ) 1.0 180.0 50.0 2
assign  (resid 118 and name  c3') (resid 118 and name  o3')
        (resid 119 and name   p ) (resid 119 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 118 and name  o3') (resid 119 and name   p )
        (resid 119 and name  o5') (resid 119 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 119 and name   p ) (resid 119 and name  o5')
        (resid 119 and name  c5') (resid 119 and name  c4') 1.0 180.0 50.0 2

assign  (resid 119 and name  c4') (resid 119 and name  c3')
        (resid 119 and name  o3') (resid 120 and name   p ) 1.0 180.0 50.0 2
assign  (resid 119 and name  c3') (resid 119 and name  o3')
        (resid 120 and name   p ) (resid 120 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 119 and name  o3') (resid 120 and name   p )
        (resid 120 and name  o5') (resid 120 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 120 and name   p ) (resid 120 and name  o5')
        (resid 120 and name  c5') (resid 120 and name  c4') 1.0 180.0 50.0 2

assign  (resid 120 and name  c4') (resid 120 and name  c3')
        (resid 120 and name  o3') (resid 121 and name   p ) 1.0 180.0 50.0 2
assign  (resid 120 and name  c3') (resid 120 and name  o3')
        (resid 121 and name   p ) (resid 121 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 120 and name  o3') (resid 121 and name   p )
        (resid 121 and name  o5') (resid 121 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 121 and name   p ) (resid 121 and name  o5')
        (resid 121 and name  c5') (resid 121 and name  c4') 1.0 180.0 50.0 2

assign  (resid 121 and name  c4') (resid 121 and name  c3')
        (resid 121 and name  o3') (resid 122 and name   p ) 1.0 180.0 50.0 2
assign  (resid 121 and name  c3') (resid 121 and name  o3')
        (resid 122 and name   p ) (resid 122 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 121 and name  o3') (resid 122 and name   p )
        (resid 122 and name  o5') (resid 122 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 122 and name   p ) (resid 122 and name  o5')
        (resid 122 and name  c5') (resid 122 and name  c4') 1.0 180.0 50.0 2

assign  (resid 122 and name  c4') (resid 122 and name  c3')
        (resid 122 and name  o3') (resid 123 and name   p ) 1.0 180.0 50.0 2
assign  (resid 122 and name  c3') (resid 122 and name  o3')
        (resid 123 and name   p ) (resid 123 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 122 and name  o3') (resid 123 and name   p )
        (resid 123 and name  o5') (resid 123 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 123 and name   p ) (resid 123 and name  o5')
        (resid 123 and name  c5') (resid 123 and name  c4') 1.0 180.0 50.0 2

assign  (resid 123 and name  c4') (resid 123 and name  c3')
        (resid 123 and name  o3') (resid 124 and name   p ) 1.0 180.0 50.0 2
assign  (resid 123 and name  c3') (resid 123 and name  o3')
        (resid 124 and name   p ) (resid 124 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 123 and name  o3') (resid 124 and name   p )
        (resid 124 and name  o5') (resid 124 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 124 and name   p ) (resid 124 and name  o5')
        (resid 124 and name  c5') (resid 124 and name  c4') 1.0 180.0 50.0 2

assign  (resid 124 and name  c4') (resid 124 and name  c3')
        (resid 124 and name  o3') (resid 125 and name   p ) 1.0 180.0 50.0 2
assign  (resid 124 and name  c3') (resid 124 and name  o3')
        (resid 125 and name   p ) (resid 125 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 124 and name  o3') (resid 125 and name   p )
        (resid 125 and name  o5') (resid 125 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 125 and name   p ) (resid 125 and name  o5')
        (resid 125 and name  c5') (resid 125 and name  c4') 1.0 180.0 50.0 2

assign  (resid 125 and name  c4') (resid 125 and name  c3')
        (resid 125 and name  o3') (resid 126 and name   p ) 1.0 180.0 50.0 2
assign  (resid 125 and name  c3') (resid 125 and name  o3')
        (resid 126 and name   p ) (resid 126 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 125 and name  o3') (resid 126 and name   p )
        (resid 126 and name  o5') (resid 126 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 126 and name   p ) (resid 126 and name  o5')
        (resid 126 and name  c5') (resid 126 and name  c4') 1.0 180.0 50.0 2

!gamma
assign (resid 101 and name o5') (resid 101 and name c5')
       (resid 101 and name c4') (resid 101 and name c3')   1.0 60.0 35.0 4
assign (resid 102 and name o5') (resid 102 and name c5')
       (resid 102 and name c4') (resid 102 and name c3')   1.0 60.0 35.0 4
assign (resid 103 and name o5') (resid 103 and name c5')
       (resid 103 and name c4') (resid 103 and name c3')   1.0 60.0 35.0 4
assign (resid 104 and name o5') (resid 104 and name c5')
       (resid 104 and name c4') (resid 104 and name c3')   1.0 60.0 35.0 4
assign (resid 105 and name o5') (resid 105 and name c5')
       (resid 105 and name c4') (resid 105 and name c3')   1.0 60.0 35.0 4
assign (resid 106 and name o5') (resid 106 and name c5')
       (resid 106 and name c4') (resid 106 and name c3')   1.0 60.0 35.0 4
assign (resid 107 and name o5') (resid 107 and name c5')
       (resid 107 and name c4') (resid 107 and name c3')   1.0 60.0 35.0 4
assign (resid 108 and name o5') (resid 108 and name c5')
       (resid 108 and name c4') (resid 108 and name c3')   1.0 60.0 35.0 4
assign (resid 109 and name o5') (resid 109 and name c5')
       (resid 109 and name c4') (resid 109 and name c3')   1.0 60.0 35.0 4
assign (resid 110 and name o5') (resid 110 and name c5')
       (resid 110 and name c4') (resid 110 and name c3')   1.0 60.0 35.0 4
assign (resid 111 and name o5') (resid 111 and name c5')
       (resid 111 and name c4') (resid 111 and name c3')   1.0 60.0 35.0 4
assign (resid 112 and name o5') (resid 112 and name c5')
       (resid 112 and name c4') (resid 112 and name c3')   1.0 60.0 35.0 4
assign (resid 113 and name o5') (resid 113 and name c5')
       (resid 113 and name c4') (resid 113 and name c3')   1.0 60.0 35.0 4
assign (resid 114 and name o5') (resid 114 and name c5')
       (resid 114 and name c4') (resid 114 and name c3')   1.0 60.0 35.0 4
assign (resid 115 and name o5') (resid 115 and name c5')
       (resid 115 and name c4') (resid 115 and name c3')   1.0 60.0 35.0 4
assign (resid 116 and name o5') (resid 116 and name c5')
       (resid 116 and name c4') (resid 116 and name c3')   1.0 60.0 35.0 4
assign (resid 117 and name o5') (resid 117 and name c5')
       (resid 117 and name c4') (resid 117 and name c3')   1.0 60.0 35.0 4
assign (resid 118 and name o5') (resid 118 and name c5')
       (resid 118 and name c4') (resid 118 and name c3')   1.0 60.0 35.0 4
assign (resid 119 and name o5') (resid 119 and name c5')
       (resid 119 and name c4') (resid 119 and name c3')   1.0 60.0 35.0 4
assign (resid 120 and name o5') (resid 120 and name c5')
       (resid 120 and name c4') (resid 120 and name c3')   1.0 60.0 35.0 4
assign (resid 121 and name o5') (resid 121 and name c5')
       (resid 121 and name c4') (resid 121 and name c3')   1.0 60.0 35.0 4
assign (resid 122 and name o5') (resid 122 and name c5')
       (resid 122 and name c4') (resid 122 and name c3')   1.0 60.0 35.0 4
assign (resid 123 and name o5') (resid 123 and name c5')
       (resid 123 and name c4') (resid 123 and name c3')   1.0 60.0 35.0 4
assign (resid 124 and name o5') (resid 124 and name c5')
       (resid 124 and name c4') (resid 124 and name c3')   1.0 60.0 35.0 4
assign (resid 125 and name o5') (resid 125 and name c5')
       (resid 125 and name c4') (resid 125 and name c3')   1.0 60.0 35.0 4
assign (resid 126 and name o5') (resid 126 and name c5')
       (resid 126 and name c4') (resid 126 and name c3')   1.0 60.0 35.0 4

!delta

assign (resid 101 and name c5') (resid 101 and name c4')
       (resid 101 and name c3') (resid 101 and name o3')   1.0  145.0 30.0 2
assign (resid 102 and name c5') (resid 102 and name c4')
       (resid 102 and name c3') (resid 102 and name o3')   1.0  145.0 30.0 2
assign (resid 103 and name c5') (resid 103 and name c4')
       (resid 103 and name c3') (resid 103 and name o3')   1.0  145.0 30.0 2
assign (resid 104 and name c5') (resid 104 and name c4')
       (resid 104 and name c3') (resid 104 and name o3')   1.0  145.0 30.0 2
assign (resid 105 and name c5') (resid 105 and name c4')
       (resid 105 and name c3') (resid 105 and name o3')   1.0  145.0 30.0 2
assign (resid 106 and name c5') (resid 106 and name c4')
       (resid 106 and name c3') (resid 106 and name o3')   1.0  145.0 30.0 2
assign (resid 107 and name c5') (resid 107 and name c4')
       (resid 107 and name c3') (resid 107 and name o3')   1.0  145.0 30.0 2
assign (resid 108 and name c5') (resid 108 and name c4')
       (resid 108 and name c3') (resid 108 and name o3')   1.0  145.0 30.0 2
assign (resid 109 and name c5') (resid 109 and name c4')
       (resid 109 and name c3') (resid 109 and name o3')   1.0  145.0 30.0 2
assign (resid 110 and name c5') (resid 110 and name c4')
       (resid 110 and name c3') (resid 110 and name o3')   1.0  145.0 30.0 2
assign (resid 111 and name c5') (resid 111 and name c4')
       (resid 111 and name c3') (resid 111 and name o3')   1.0  145.0 30.0 2
assign (resid 112 and name c5') (resid 112 and name c4')
       (resid 112 and name c3') (resid 112 and name o3')   1.0  145.0 30.0 2
assign (resid 113 and name c5') (resid 113 and name c4')
       (resid 113 and name c3') (resid 113 and name o3')   1.0  145.0 30.0 2
assign (resid 114 and name c5') (resid 114 and name c4')
       (resid 114 and name c3') (resid 114 and name o3')   1.0  145.0 30.0 2
assign (resid 115 and name c5') (resid 115 and name c4')
       (resid 115 and name c3') (resid 115 and name o3')   1.0  145.0 30.0 2
assign (resid 116 and name c5') (resid 116 and name c4')
       (resid 116 and name c3') (resid 116 and name o3')   1.0  145.0 30.0 2
assign (resid 117 and name c5') (resid 117 and name c4')
       (resid 117 and name c3') (resid 117 and name o3')   1.0  145.0 30.0 2
assign (resid 118 and name c5') (resid 118 and name c4')
       (resid 118 and name c3') (resid 118 and name o3')   1.0  145.0 30.0 2
assign (resid 119 and name c5') (resid 119 and name c4')
       (resid 119 and name c3') (resid 119 and name o3')   1.0  145.0 30.0 2
assign (resid 120 and name c5') (resid 120 and name c4')
       (resid 120 and name c3') (resid 120 and name o3')   1.0  145.0 30.0 2
assign (resid 121 and name c5') (resid 121 and name c4')
       (resid 121 and name c3') (resid 121 and name o3')   1.0  145.0 30.0 2
assign (resid 122 and name c5') (resid 122 and name c4')
       (resid 122 and name c3') (resid 122 and name o3')   1.0  145.0 30.0 2
assign (resid 123 and name c5') (resid 123 and name c4')
       (resid 123 and name c3') (resid 123 and name o3')   1.0  145.0 30.0 2
assign (resid 124 and name c5') (resid 124 and name c4')
       (resid 124 and name c3') (resid 124 and name o3')   1.0  145.0 30.0 2
assign (resid 125 and name c5') (resid 125 and name c4')
       (resid 125 and name c3') (resid 125 and name o3')   1.0  145.0 30.0 2
assign (resid 126 and name c5') (resid 126 and name c4')
       (resid 126 and name c3') (resid 126 and name o3')   1.0  145.0 30.0 2

!chi angles
!purines
assign (resid 102 and name o4') (resid 102 and name c1')
       (resid 102 and name n9)  (resid 102 and name c4 )  1.0 -125.0 60.0 2
assign (resid 103 and name o4') (resid 103 and name c1')
       (resid 103 and name n9)  (resid 103 and name c4 )  1.0 -125.0 60.0 2
assign (resid 105 and name o4') (resid 105 and name c1')
       (resid 105 and name n9)  (resid 105 and name c4 )  1.0 -125.0 60.0 2
assign (resid 106 and name o4') (resid 106 and name c1')
       (resid 106 and name n9)  (resid 106 and name c4 )  1.0 -125.0 60.0 2
assign (resid 108 and name o4') (resid 108 and name c1')
       (resid 108 and name n9)  (resid 108 and name c4 )  1.0 -125.0 60.0 2
assign (resid 109 and name o4') (resid 109 and name c1')
       (resid 109 and name n9)  (resid 109 and name c4 )  1.0 -125.0 60.0 2
assign (resid 110 and name o4') (resid 110 and name c1')
       (resid 110 and name n9)  (resid 110 and name c4 )  1.0 -125.0 60.0 2
assign (resid 111 and name o4') (resid 111 and name c1')
       (resid 111 and name n9)  (resid 111 and name c4 )  1.0 -125.0 60.0 2
assign (resid 112 and name o4') (resid 112 and name c1')
       (resid 112 and name n9)  (resid 112 and name c4 )  1.0 -125.0 60.0 2
assign (resid 114 and name o4') (resid 114 and name c1')
       (resid 114 and name n9)  (resid 114 and name c4 )  1.0 -125.0 60.0 2
assign (resid 120 and name o4') (resid 120 and name c1')
       (resid 120 and name n9)  (resid 120 and name c4 )  1.0 -125.0 60.0 2
assign (resid 123 and name o4') (resid 123 and name c1')
       (resid 123 and name n9)  (resid 123 and name c4 )  1.0 -125.0 60.0 2
assign (resid 126 and name o4') (resid 126 and name c1')
       (resid 126 and name n9)  (resid 126 and name c4 )  1.0 -125.0 60.0 2

!pyrimidines
assign (resid 101 and name o4') (resid 101 and name c1')
       (resid 101 and name n1)  (resid 101 and name c2 )  1.0 -125.0 60.0 2
assign (resid 104 and name o4') (resid 104 and name c1')
       (resid 104 and name n1)  (resid 104 and name c2 )  1.0 -125.0 60.0 2
assign (resid 107 and name o4') (resid 107 and name c1')
       (resid 107 and name n1)  (resid 107 and name c2 )  1.0 -125.0 60.0 2
assign (resid 113 and name o4') (resid 113 and name c1')
       (resid 113 and name n1)  (resid 113 and name c2 )  1.0 -125.0 60.0 2
assign (resid 115 and name o4') (resid 115 and name c1')
       (resid 115 and name n1)  (resid 115 and name c2 )  1.0 -125.0 60.0 2
assign (resid 116 and name o4') (resid 116 and name c1')
       (resid 116 and name n1)  (resid 116 and name c2 )  1.0 -125.0 60.0 2
assign (resid 117 and name o4') (resid 117 and name c1')
       (resid 117 and name n1)  (resid 117 and name c2 )  1.0 -125.0 60.0 2
assign (resid 118 and name o4') (resid 118 and name c1')
       (resid 118 and name n1)  (resid 118 and name c2 )  1.0 -125.0 60.0 2
assign (resid 119 and name o4') (resid 119 and name c1')
       (resid 119 and name n1)  (resid 119 and name c2 )  1.0 -125.0 60.0 2
assign (resid 121 and name o4') (resid 121 and name c1')
       (resid 121 and name n1)  (resid 121 and name c2 )  1.0 -125.0 60.0 2
assign (resid 122 and name o4') (resid 122 and name c1')
       (resid 122 and name n1)  (resid 122 and name c2 )  1.0 -125.0 60.0 2
assign (resid 124 and name o4') (resid 124 and name c1')
       (resid 124 and name n1)  (resid 124 and name c2 )  1.0 -125.0 60.0 2
assign (resid 125 and name o4') (resid 125 and name c1')
       (resid 125 and name n1)  (resid 125 and name c2 )  1.0 -125.0 60.0 2


C. 3JHNalpha couplings

  !!    k2
  !!    n3
  !!    g4
  !!    e5
  !!    q6
  !!    n7
  !!    g8
  !!    p9
  !!    t10
 assign (resid  9 and name c ) (resid 10 and name n ) 
        (resid 10 and name ca) (resid 10 and name c )     4.6 0.5 
  !!    t11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c )     9.2 0.5 
  !!    c12
  !!    t13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )     5.7 0.5
  !!    n14
 assign (resid 13 and name c ) (resid 14 and name n ) 
        (resid 14 and name ca) (resid 14 and name c )    10.9 0.5 
  !!    c15
 assign (resid 14 and name c ) (resid 15 and name n ) 
        (resid 15 and name ca) (resid 15 and name c )     9.8 0.5 
  !!    f16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c )     7.0 0.5 
  !!    t17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c )     5.9 0.5 
  !!    q18
 assign (resid 17 and name c ) (resid 18 and name n )
        (resid 18 and name ca) (resid 18 and name c )     9.5 0.5
  !!    t19
 assign (resid 18 and name c ) (resid 19 and name n )
        (resid 19 and name ca) (resid 19 and name c )     9.5 0.5
  !!    t20
 assign (resid 19 and name c ) (resid 20 and name n )
        (resid 20 and name ca) (resid 20 and name c )     6.2 0.5
  !!    p21
  !!    l22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )     6.3 0.5 
  !!    w23
 assign (resid 22 and name c ) (resid 23 and name n )
        (resid 23 and name ca) (resid 23 and name c )     7.3 0.5
  !!    r24
 assign (resid 23 and name c ) (resid 24 and name n )
        (resid 24 and name ca) (resid 24 and name c )    10.0 0.5
  !!    r25
assign (resid 24 and name c ) (resid 25 and name n )
       (resid 25 and name ca) (resid 25 and name c )      9.1 0.5
  !!    n26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c )     8.1 0.5 
  !!    p27
  !!    e28
 assign (resid 27 and name c ) (resid 28 and name n )
        (resid 28 and name ca) (resid 28 and name c )     9.4 0.5
  !!    g29
  !!    q30
 assign (resid 29 and name c ) (resid 30 and name n )
        (resid 30 and name ca) (resid 30 and name c )     8.1 0.5
  !!    p31
  !!    l32
 assign (resid 31 and name c ) (resid 32 and name n )
        (resid 32 and name ca) (resid 32 and name c )     9.9 0.5
  !!    c33
 assign (resid 32 and name c ) (resid 33 and name n )
        (resid 33 and name ca) (resid 33 and name c )     6.3 0.5
  !!    n34
  !!    a35
 assign (resid 34 and name c ) (resid 35 and name n )
        (resid 35 and name ca) (resid 35 and name c )     4.3 0.5
  !!    c36
 assign (resid 35 and name c ) (resid 36 and name n )
        (resid 36 and name ca) (resid 36 and name c )     4.3 0.5
  !!    g37
  !!    l38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c )     4.3 0.5 
  !!    f39
  !!    l40
 assign (resid 39 and name c ) (resid 40 and name n )
        (resid 40 and name ca) (resid 40 and name c )     4.9 0.5
  !!    k41
 assign (resid 40 and name c ) (resid 41 and name n ) 
        (resid 41 and name ca) (resid 41 and name c )     3.4 0.5 
  !!    l42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c )     5.9 0.5 
  !!    h43
 assign (resid 42 and name c ) (resid 43 and name n ) 
        (resid 43 and name ca) (resid 43 and name c )    10.2 0.5 
  !!    g44
  !!    v45
 assign (resid 44 and name c ) (resid 45 and name n ) 
        (resid 45 and name ca) (resid 45 and name c )     9.2 0.5 
  !!    v46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )    2.9 0.5 
  !!    r47
  !!    p48
  !!    l49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c )     3.8 0.5 
  !!    s50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )     3.9 0.5 
  !!    l51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )     7.5 0.5 
  !!    k52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c )     3.4 0.5 
  !!    t53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c )     9.6 0.5 
  !!    d54
 assign (resid 53 and name c ) (resid 54 and name n )
        (resid 54 and name ca) (resid 54 and name c )     8.5 0.5
  !!    v55
 assign (resid 54 and name c ) (resid 55 and name n )
        (resid 55 and name ca) (resid 55 and name c )     9.2 0.5
  !!    i56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )     8.4 0.5 
  !!    k57
  !!    k58
 assign (resid 57 and name c ) (resid 58 and name n )
        (resid 58 and name ca) (resid 58 and name c )     6.7 0.5
  !!    r59
 assign (resid 58 and name c ) (resid 59 and name n ) 
        (resid 59 and name ca) (resid 59 and name c )     9.7 0.5 
  !!    n60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )     6.8 0.5 
  !!    r61
 assign (resid 60 and name c ) (resid 61 and name n )
        (resid 61 and name ca) (resid 61 and name c )     8.5 0.5
  !!    n62
 assign (resid 61 and name c ) (resid 62 and name n )
        (resid 62 and name ca) (resid 62 and name c )     7.7 0.5
  !!    s63
   !!    a64
   !!    n65
   !!    s66
 
!remark phi angle coupling constants for glycines
  !!    g29
ASSIgn (resid 29 and name ha1)
       (resid 29 and name ca)
       (resid 29 and name n)
       (resid 29 and name hn)
       (resid 29 and name ha2)
       (resid 29 and name ca)
       (resid 29 and name n)
       (resid 29 and name hn)
 5.43 0.5
 7.43 0.5

D. Secondary 13Ca and 13Cb shifts

  !!    K2
  !!    N3
  !!    G4
  !!    E5
  !!    Q6
  !!    N7
  !!    G8
  !!    P9
  !!    T10
 assign (resid  9  and name c ) (resid  10  and name n )
        (resid 10  and name ca) (resid  10  and name c )
	(resid 11 and name n )   			  64.25 68.61 
  !!    T11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c ) 
	(resid 12 and name n )    			  60.75 72.30 
  !!    C12
  !!    T13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )
	(resid 14 and name n )     			  65.09 69.78 
  !!    N14
  !!    C15
  !!    F16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c ) 
	(resid 17 and name n )    			  59.35 1e21 
  !!    T17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c ) 
	(resid 18 and name n )    			  63.76 69.07 
  !!    Q18
 assign (resid 17 and name c ) (resid 18 and name n ) 
        (resid 18 and name ca) (resid 18 and name c )
	(resid 19 and name n )     			  54.98 30.29  
  !!    T19
assign  (resid 18 and name c ) (resid 19 and name n )
        (resid 19 and name ca) (resid 19 and name c )
        (resid 20 and name n )     			  61.37 70.86 
  !!    T20
 assign (resid 19 and name c ) (resid 20 and name n ) 
        (resid 20 and name ca) (resid 20 and name c )
	(resid 21 and name n )     			  58.53 1e21 
  !!    P21
 assign (resid 20 and name c ) (resid 21 and name n ) 
        (resid 21 and name ca) (resid 21 and name c )
	(resid 22 and name n )     			  63.91 32.41 
  !!    L22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )
	(resid 23 and name n )     		          55.22 45.49 
  !!    W23
 assign (resid 22 and name c ) (resid 23 and name n )
        (resid 23 and name ca) (resid 23 and name c )
	(resid 24 and name n ) 		          	  57.24 29.81 
  !!    R24
   !!    R25
 assign (resid 24 and name c ) (resid 25 and name n )
        (resid 25 and name ca) (resid 25 and name c )
	(resid 26 and name n )   			  54.60 33.97 
  !!    N26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c ) 
	(resid 27 and name n )    			  50.76 1e21 
  !!    P27
 assign (resid 26 and name c ) (resid 27 and name n )
        (resid 27 and name ca) (resid 27 and name c )
	(resid 28 and name n )     			  66.04 31.61 
  !!    E28
 assign (resid 27 and name c ) (resid 28 and name n ) 
        (resid 28 and name ca) (resid 28 and name c )
	(resid 29 and name n )    			  56.66 29.46 
  !!    G29
 assign (resid 28 and name c ) (resid 29 and name n ) 
        (resid 29 and name ca) (resid 29 and name c ) 
	(resid 30 and name n )    			  45.52 0.00
  !!    Q30
 assign (resid 29 and name c ) (resid 30 and name n )
        (resid 30 and name ca) (resid 30 and name c )
        (resid 31 and name n )    			  1e21  28.13 
  !!    P31
 assign (resid 30 and name c ) (resid 31 and name n )
        (resid 31 and name ca) (resid 31 and name c )
        (resid 32 and name n )    			  63.39 32.42 
  !!    L32
 assign (resid 31 and name c ) (resid 32 and name n ) 
        (resid 32 and name ca) (resid 32 and name c ) 
        (resid 33 and name n )    			  52.83 47.29 
  !!    C33
!
  !!    N34
   !!    A35
 assign (resid 34 and name c ) (resid 35 and name n )
        (resid 35 and name ca) (resid 35 and name c )
        (resid 36 and name n )    			  56.46 19.10 
  !!    C36
  !!    G37
 assign (resid 36 and name c ) (resid 37 and name n ) 
       (resid 37 and name ca) (resid 37 and name c )   
 	(resid 38 and name n )  			  47.55 0.00
  !!    L38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c ) 
	(resid 39 and name n )    			  57.64 42.25 
  !!    F39
 assign (resid 38 and name c ) (resid 39 and name n )
        (resid 39 and name ca) (resid 39 and name c )
        (resid 40 and name n )    			  62.32 1e21 
  !!    L40
 assign (resid 39 and name c ) (resid 40 and name n )
        (resid 40 and name ca) (resid 40 and name c )
        (resid 41 and name n )    			  57.67 42.38 
  !!    K41
 assign (resid 40 and name c ) (resid 41 and name n ) 
        (resid 41 and name ca) (resid 41 and name c )  
	(resid 42 and name n )   			  59.07 32.30 
  !!    L42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c ) 
	(resid 43 and name n )    			  56.78 42.62 
  !!    H43
  !!    G44
 assign (resid 43 and name c ) (resid 44 and name n ) 
        (resid 44 and name ca) (resid 44 and name c ) 
	(resid 45 and name n )    			  46.13 0.00
  !!    V45
   !!    V46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )
	(resid 47 and name n )     			  61.19 32.25 
  !!    R47
  !!    P48
 assign (resid 47 and name c ) (resid 48 and name n ) 
        (resid 48 and name ca) (resid 48 and name c )
	(resid 49 and name n )     			  62.78 32.42 
  !!    L49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c ) 
	(resid 50 and name n )    			  57.05 40.90 
  !!    S50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )
	(resid 51 and name n )     			  60.01 62.16 
  !!    L51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )
	(resid 52 and name n )     			  1e21 41.39 
  !!    K52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c ) 
	(resid 53 and name n )    			  58.08 33.00 
  !!    T53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c ) 
	(resid 54 and name n )    			  60.14 1e21 
  !!    D54
 assign (resid 53 and name c ) (resid 54 and name n )
        (resid 54 and name ca) (resid 54 and name c )
	(resid 55 and name n )     			  54.74 42.16 
  !!    V55
 assign (resid 54 and name c ) (resid 55 and name n )
        (resid 55 and name ca) (resid 55 and name c ) 
	(resid 56 and name n )    			  61.28 34.64 
  !!    I56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )
	(resid 57 and name n )     			  59.57 1e21 
  !!    K57
 assign (resid 56 and name c ) (resid 57 and name n ) 
        (resid 57 and name ca) (resid 57 and name c )
	(resid 58 and name n )     			  55.91 32.38 
  !!    K58
 assign (resid 57 and name c ) (resid 58 and name n )
        (resid 58 and name ca) (resid 58 and name c )
	(resid 59 and name n )     			  55.78 32.79 
  !!    R59
 assign (resid 58 and name c ) (resid 59 and name n ) 
        (resid 59 and name ca) (resid 59 and name c )
	(resid 60 and name n )     			  54.91 33.75 
  !!    N60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )
	(resid 61 and name n )     			  53.04 39.15 
  !!    R61
 assign (resid 60 and name c ) (resid 61 and name n ) 
        (resid 61 and name ca) (resid 61 and name c )
	(resid 62 and name n )     			  54.14 1e21 
  !!    N62
 assign (resid 61 and name c ) (resid 62 and name n ) 
        (resid 62 and name ca) (resid 62 and name c ) 
	(resid 63 and name n )    			  53.41 39.17 
  !!    S63
  !!    A64
  !!    N65



E. Residual dipolar one bond NH couplings


assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 14   and name N   )
       ( resid 14   and name HN  )  -0.77756  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 38   and name N   )
       ( resid 38   and name HN  )  -1.20895  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 35   and name N   )
       ( resid 35   and name HN  )  -0.52257  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 50   and name N   )
       ( resid 50   and name HN  )  -0.85773  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 57   and name N   )
       ( resid 57   and name HN  )  -0.93012  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 37   and name N   )
       ( resid 37   and name HN  )  -0.81479  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 49   and name N   )
       ( resid 49   and name HN  )  -0.67739  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 42   and name N   )
       ( resid 42   and name HN  )  -0.71234  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 41   and name N   )
       ( resid 41   and name HN  )  -0.55020  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 45   and name N   )
       ( resid 45   and name HN  )  -0.83144  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 46   and name N   )
       ( resid 46   and name HN  )  -0.80335  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 39   and name N   )
       ( resid 39   and name HN  )  -0.31037  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 40   and name N   )
       ( resid 40   and name HN  )  -0.32426  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 52   and name N   )
       ( resid 52   and name HN  )  -0.63992  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 36   and name N   )
       ( resid 36   and name HN  )  -0.48737  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 25   and name N   )
       ( resid 25   and name HN  )  -0.50211  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 56   and name N   )
       ( resid 56   and name HN  )  -0.33751  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 58   and name N   )
       ( resid 58   and name HN  )  -0.30286  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 43   and name N   )
       ( resid 43   and name HN  )  -0.15434  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 12   and name N   )
       ( resid 12   and name HN  )  -0.37246  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 10   and name N   )
       ( resid 10   and name HN  )  -0.35145  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 51   and name N   )
       ( resid 51   and name HN  )  -0.38367  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 33   and name N   )
       ( resid 33   and name HN  )  0.35575  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 24   and name N   )
       ( resid 24   and name HN  )  -0.09715  0.2500


assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 17   and name N   )
       ( resid 17   and name HN  )  -0.28261  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 18   and name N   )
       ( resid 18   and name HN  )   0.06622   0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 13    and name N   )
       ( resid 13    and name HN  )  -0.44252  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 32    and name N   )
       ( resid 32    and name HN  )  -0.36771  0.2500


assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 8    and name N   )
       ( resid 8    and name HN  )  -0.20344  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 44   and name N   )
       ( resid 44   and name HN  )  -0.13198  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 5    and name N   )
       ( resid 5    and name HN  )  -0.08107  0.2500


assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 30   and name N   )
       ( resid 30   and name HN  )  0.11027  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 16   and name N   )
       ( resid 16   and name HN  )  -0.06358  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 6    and name N   )
       ( resid 6    and name HN  )  -0.14924  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 7    and name N   )
       ( resid 7    and name HN  )  -0.19471  0.2500



assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 55   and name N   )
       ( resid 55   and name HN  )  -0.00748  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 61   and name N   )
       ( resid 61   and name HN  )  -0.10258  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 22   and name N   )
       ( resid 22   and name HN  )  0.23914  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 53   and name N   )
       ( resid 53   and name HN  )  0.42294  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 23   and name N   )
       ( resid 23   and name HN  )  0.02811  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 54   and name N   )
       ( resid 54   and name HN  )  0.41193  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 15   and name N   )
       ( resid 15   and name HN  )  0.14938  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 28   and name N   )
       ( resid 28   and name HN  )  0.59917  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 20   and name N   )
       ( resid 20   and name HN  )  0.52378  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 29   and name N   )
       ( resid 29   and name HN  )  0.39185  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 60   and name N   )
       ( resid 60   and name HN  )  1.01086  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 47   and name N   )
       ( resid 47   and name HN  )  0.92725  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 59   and name N   )
       ( resid 59   and name HN  )  1.12876  0.2500



F. 1H, 15N and 13C assignments

RES_ID          2
RES_TYPE        LYS
SPIN_SYSTEM_ID  1
   CA  56.4370 
   CB  33.3430
END_RES_DEF 

RES_ID          3
RES_TYPE        ASN
PREV_TYPE       LYS
SPIN_SYSTEM_ID  25
HETEROGENEITY   100
   HN  8.6654 (A.45 A.44 C.144 C.133)
   N  120.628 (A.45 A.44 C.144 C.133)
   CA  53.7440 (C.133)
   HA  4.661
   CB  38.863 (C.144)
   HB1|HB2 2.798
END_RES_DEF

RES_ID          4
RES_TYPE        GLY
PREV_TYPE       ASN
SPIN_SYSTEM_ID  61
HETEROGENEITY   100
   HN  8.4567 (A.115 A.114 C.90 C.91 C.92)
   N  109.7490 (A.115 A.114 C.90 C.91 C.92)
   CA  45.5220 (C.91)
   HA1|HA2 3.948
END_RES_DEF

RES_ID          5
RES_TYPE        GLU
PREV_TYPE       GLY
SPIN_SYSTEM_ID  32
HETEROGENEITY   100
   HN  8.2448 (A.56 C.45 C.46 C.47)
   N  120.3310 (A.56 C.45 C.46 C.47)
   CA  56.6280 (C.45)
   HA  4.274
   CB  30.2830 (C.46)
   HB1|HB2 2.070
   HB1|HB2 1.953
   CG  36.4240
   HG1|HG2  2.232
END_RES_DEF

RES_ID          6
RES_TYPE        GLN
PREV_TYPE       GLU
SPIN_SYSTEM_ID  29
HETEROGENEITY   100
   HN  8.4366 (A.47 A.50 C.38 C.41)
   N  120.6730 (A.47 A.50 C.38 C.41)
   CA  56.0900 (C.38)
   HA  4.328
   CB  29.3880 (C.41)
   HB1|HB2 2.067
   CG  33.7680
END_RES_DEF

RES_ID          7
RES_TYPE        ASN
PREV_TYPE       GLN
SPIN_SYSTEM_ID  37
HETEROGENEITY   100
   HN  8.4749 (A.64 A.65 C.53 C.52 C.54 C.113)
   N  119.8890 (A.64 A.65 C.53 C.52 C.54 C.113)
   CA  53.2500 (C.53)
   HA  4.763
   CB  39.2640 (C.54)
   HB1|HB2 2.819
   HB1|HB2 2.705
END_RES_DEF

RES_ID          8
RES_TYPE        GLY
PREV_TYPE       ASN
SPIN_SYSTEM_ID  64
HETEROGENEITY   100
   HN  8.0992 (A.118 A.119 C.94 C.95 C.96)
   N  109.2200 (A.118 A.119 C.94 C.95 C.96)
   CA  44.5390 (C.96)
   HA1|HA2 4.092
END_RES_DEF

RES_ID          9
RES_TYPE        PRO
PREV_TYPE       GLY
SPIN_SYSTEM_ID  70
HETEROGENEITY   100
   CA  62.749 (A.43)
   HA  4.435
   CB  32.246 (A.42)
   HB1|HB2 2.254
   HB1|HB2 1.733
   CG  27.100
   HG1|HG2 1.974
   HG1|HG2 1.917
   CD  49.747 
   HD1|HD2 3.562
END_RES_DEF

RES_ID          10
RES_TYPE        THR
PREV_TYPE       PRO
SPIN_SYSTEM_ID  24
HETEROGENEITY   100
   HN  8.3178 (A.42 A.43 C.34 C.107)
   N  120.9290 (A.42 A.43 C.34 C.107)
   CA  64.2500 (C.34)
   HA  3.7165 
   CB  68.6080 (C.107)
   HB  3.0799
   CG2 20.2560 
   HG2#  -0.408
END_RES_DEF

RES_ID          11
RES_TYPE        THR
PREV_TYPE       THR
SPIN_SYSTEM_ID  38
HETEROGENEITY   100
   HN  7.6064 (A.59 A.66)
   N  119.7530 (A.59 A.66)
   CA  60.748 (C.154)
   HA  4.857 
   CB  72.300 (A.132)
   HB  3.7304
   CG2 20.745
   HG2#  1.187 
END_RES_DEF

RES_ID          12
RES_TYPE        CYS
PREV_TYPE       THR
SPIN_SYSTEM_ID  2
HETEROGENEITY   100
   HN  9.1753 (A.3 A.132 C.127 C.156)
   N  126.7470 (A.3 A.132 C.127 C.156)
   CA  60.935 (C.127)
   HA  4.1605
   CB  30.983 (C.156)
   HB1|HB2 3.445
   HB1|HB2 3.120
END_RES_DEF

RES_ID          13
RES_TYPE        THR
PREV_TYPE       CYS
SPIN_SYSTEM_ID  14
HETEROGENEITY   100
   HN  8.5622 (A.125 A.26 C.130 C.18)
   N  122.7670 (A.125 A.26 C.130 C.18)
   CA  65.0870 (C.130)
   HA  3.898
   CB  69.7850 (C.18)
   HB  4.168 
   CG2 22.0630
   HG2#  1.390
END_RES_DEF

RES_ID          14
RES_TYPE        ASN
PREV_TYPE       THR
SPIN_SYSTEM_ID  43
HETEROGENEITY   100
   HN  8.8338 (A.74 A.73 C.56 C.115)
   N  119.4770 (A.74 A.73 C.56 C.115)
   CA  55.9520 (C.56)
   HA  4.820
   CB  41.3170 (C.115)
   HB1 3.344 
   HB2 2.539 
END_RES_DEF

RES_ID          15
RES_TYPE        CYS
PREV_TYPE       ASN
SPIN_SYSTEM_ID  53
HETEROGENEITY   100
   HN  8.5425 (A.90 A.91 C.73 C.74)
   N  116.1580 (A.90 A.91 C.73 C.74)
   CA  58.9840 (A.93 C.73)
   HA  4.740
   CB  32.7230 (A.94 C.74)
   HB1|HB2 3.134
   HB1|HB2 2.467
END_RES_DEF

RES_ID          16
RES_TYPE        PHE
PREV_TYPE       CYS
SPIN_SYSTEM_ID  54
HETEROGENEITY   100
   HN  7.2733 (A.93 A.94 C.119 C.75)
   N  115.2410 (A.93 A.94 C.119 C.75)
   CA  59.3480 (C.75)
   HA  4.6454
   CB  35.7540 (C.119)
   HB1|HB2 3.385 
   HD1|HD2 7.096
END_RES_DEF

RES_ID          17
RES_TYPE        THR
PREV_TYPE       PHE
SPIN_SYSTEM_ID  52
HETEROGENEITY   100
   HN  8.6927 (A.89 A.92 C.72)
   N  116.3140 (A.89 A.92 C.72)
   CA  63.7550 (A.38 C.72)
   HA|HB  4.615
   CB  69.0700 (A.37)
   CG2 22.1800
   HG2#  1.231
END_RES_DEF

RES_ID          18
RES_TYPE        GLN
PREV_TYPE       THR
SPIN_SYSTEM_ID  21
HETEROGENEITY   100
   HN  8.7294 (A.38 A.37 C.27)
   N  121.3860 (A.38 A.37 C.27)
   CA  54.9810 (A.127 C.27)
   HA  5.463 
   CB  30.294 (A.128 C.158)
   HB1|HB2  2.536
   HB1|HB2  2.002
   CG  34.233
END_RES_DEf

RES_ID          19
RES_TYPE        THR
PREV_TYPE       GLN
SPIN_SYSTEM_ID  34
HETEROGENEITY   100
   HN  8.5226 (A.127 A.128 C.48 C.112)
   N  120.0470 (A.127 A.128 C.48 C.112)
   CA  61.3720 (A.60 C.48 C.136)
   HA  4.653
   CB  70.8570 (A.58 C.112)
   HB  3.842 
   CG2  21.0200
   HG2#  1.141
END_RES_DEF

RES_ID          20
RES_TYPE        THR
PREV_TYPE       THR
SPIN_SYSTEM_ID  39
HETEROGENEITY   100
   HN  8.0365 (A.58 A.60 C.136 C.137 C.157)
   N  119.7370 (A.58 A.60 C.136 C.137 C.157)
   CA  58.5330 (C.137)
   HA  4.680
   CB  68.716 (C.157)
   HB  3.8410
   CG2  15.589
   HG2# -0.850
END_RES_DEF

RES_ID          21
RES_TYPE        PRO
PREV_TYPE       THR
SPIN_SYSTEM_ID  74
HETEROGENEITY   100
   CA  63.9080 (A.82)
   HA  4.447
   CB  32.4111 (A.79)
   HB1|HB2 2.495
   HB1|HB2 1.738
   CG  27.7770
   HG1|HG2 2.146
   HG1|HG2 1.903
END_RES_DEF

RES_ID          22
RES_TYPE        LEU
PREV_TYPE       PRO
SPIN_SYSTEM_ID  47
HETEROGENEITY   100
   HN  6.7636 (A.82 A.79 C.118 C.60)
   N  118.4800 (A.82 A.79 C.118 C.60)
   CA  55.2240 (C.118)
   HA  4.280
   CB  45.4900 (C.60)
   HB1|HB2 1.47
   HB2|HB1 1.17
   CG  27.276
   HG  1.348
   CD1|CD2 24.143
   HD1#|HD2# 0.843
   CD1|CD2 26.415
   HD1#|HD2# 0.590 
END_RES_DEF

RES_ID          23
RES_TYPE        TRP
PREV_TYPE       LEU
SPIN_SYSTEM_ID  7
HETEROGENEITY   100
   HN  8.3001 (A.12 A.13 C.128)
   N  125.3960 (A.12 A.13 C.128)
   CA  57.2360 (A.16 C.128)
   HA  4.710
   CB  29.808 (A.17)
   HB1|HB2 3.140
   CD1 126.98
   HD1 7.33
   CE3 120.45
   HE3 7.36
   CZ2 115.29
   HZ2 7.15
   CZ3 119.66
   HZ3 6.42
   CH2 124.06
   HH2 7.13
   NE1 127.535
   HE1 10.021  
END_RES_DEF

RES_ID          24
RES_TYPE        ARG
PREV_TYPE       TRP
SPIN_SYSTEM_ID  11
HETEROGENEITY   100
   HN  9.4133 (A.16 A.17 C.142)
   N  123.5700 (A.16 A.17 C.142)
   CA  54.8460 (A.78 C.142)
   HA  4.820
   CB  33.425 (C.159)
   CG  31.002
   CD  42.859
END_RES_DEF

RES_ID          25
RES_TYPE        ARG
PREV_TYPE       ARG
SPIN_SYSTEM_ID  45
HETEROGENEITY   100
   HN  8.6221 (A.77 A.75 C.58 C.160)
   N  119.1240 (A.77 A.75 C.58 C.160)
   CA  54.596 (C.58)
   HA  5.340 
   CB  33.968 (C.160)
   HB1|HB2  1.720
   HB1|HB2  1.977
   CG  26.757
   HG1|HG2 1.691
   HG1|HG2 1.423
   CD  43.859
   HD1|HD2 3.024
END_RES_DEF

RES_ID          26
RES_TYPE        ASN
PREV_TYPE       ARG
SPIN_SYSTEM_ID  27
HETEROGENEITY   100
   HN  8.6503 (A.48 A.126)
   N  120.8310 (A.48 A.126)
   CA  50.756 (C.36)
   HA  4.830
   CB  37.066 (C.39)
   HB1|HB2  2.744
   HB1|HB2  3.564
END_RES_DEF

RES_ID          27
RES_TYPE        PRO
PREV_TYPE       ASN
SPIN_SYSTEM_ID  71
HETEROGENEITY   100
   CA  66.0380 (A.96)
   HA  4.334 
   CB  31.6080 (A.95)
   HB1|HB2  2.437
   HB1|HB2  1.920
   CG  28.2230
   CD  51.095
END_RES_DEF

RES_ID          28
RES_TYPE        GLU
PREV_TYPE       PRO
SPIN_SYSTEM_ID  55
HETEROGENEITY   100
   HN  7.4880 (A.96 A.95 C.78 C.80)
   N  114.0180 (A.96 A.95 C.78 C.80)
   CA  56.6550 (C.78)
   HA  4.354
   CB  29.4640 (C.80)
   HB1|HB2 2.117
   HB1|HB2 1.994
   CG  37.2720
   HG1|HG2 2.340 
   HG1|HG2 2.188
END_RES_DEF

RES_ID          29
RES_TYPE        GLY
PREV_TYPE       GLU
SPIN_SYSTEM_ID  66
HETEROGENEITY   100
   HN  8.4590 (A.122 A.121 C.97)
   N  108.0810 (A.122 A.121 C.97)
   CA  45.5240 (C.97)
   HA1|HA2 4.297
   HA1|HA2 3.632
END_RES_DEF

RES_ID          30
RES_TYPE        GLN
SPIN_SYSTEM_ID  18
HETEROGENEITY   100
   HN  8.2641 (A.32 C.22 C.104 C.23)
   N  121.8780 (A.32 C.22 C.104 C.23)
   CA  53.3630 (C.22)
   HA  4.600
   CB  28.1280 (C.23)
   HB1|HB2 2.2841
   HB1|HB2 1.902
   NE2 112.452
   HE21|HE22 6.848
   HE21|HE22 7.488
END_RES_DEF

RES_ID          31
RES_TYPE        PRO
PREV_TYPE       GLN
SPIN_SYSTEM_ID  79
HETEROGENEITY   100
   CA  63.3860 (A.14)
   HA  4.897
   CB  32.4200 (A.15 C.99)
   HB1|HB2 1.968
   HB1|HB2 1.725
   CG  27.6340 
   HG1|HG2 2.279
   HG2|HG1 1.914
   CD  50.918
   HD1|HD2 3.776
   HD2|HD1 3.688
END_RES_DEF

RES_ID          32
RES_TYPE        LEU
PREV_TYPE       PRO
SPIN_SYSTEM_ID  8
HETEROGENEITY   100
   HN  8.9340 (A.15 A.14 C.12 C.99)
   N  124.5100 (A.15 A.14 C.12 C.99)
   CA  52.8260 (A.36 C.12)
   HA  5.887
   CB  47.291 (A.34 C.166)
   HB1|HB2 1.313
   HB1|HB2 1.517
   CG  27.656
   HG  0.886
   CD1|CD2  25.450
   HD1#|HD2# 1.144
END_RES_DEF

RES_ID          33
RES_TYPE        CYS
PREV_TYPE       LEU(100.0)
SPIN_SYSTEM_ID  20
HETEROGENEITY   100
   HN  9.9826 (A.34 A.36 C.106 C.168)
   N  121.5660 (A.34 A.36 C.106 C.168)
   CA  58.4700 (C.106)
   HA  4.239
   CB  30.178 (A.70 C.168)
   HB1|HB2 3.001
   HB1|HB2 2.572
END_RES_DEF

RES_ID          34
RES_TYPE        ASN
PREV_TYPE       CYS
SPIN_SYSTEM_ID  40
HETEROGENEITY   100
   HN  8.0802 (A.70 A.71 C.138)
   N  119.7000 (A.70 A.71 C.138)
   CA  58.718 (A.78 C.138)
   HA  3.916
   CB  39.607 (A.76)
   HB1|HB2 3.410
   HB1|HB2 2.628
END_RES_DEF

RES_ID          35
RES_TYPE        ALA
PREV_TYPE       ASN
SPIN_SYSTEM_ID  44
HETEROGENEITY   100
   HN  8.3814 (A.78 A.76 C.140 C.139)
   N  119.2110 (A.78 A.76 C.140 C.139)
   CA  56.4560 (C.140)
   HA  4.178
   CB  19.1000 (C.139)
   HB#  1.680
END_RES_DEF

RES_ID          36
RES_TYPE        CYS
PREV_TYPE       ALA
SPIN_SYSTEM_ID  15
HETEROGENEITY   100
   HN  9.5153(A.27 A.28 C.145 C.146)
   N  122.540 (A.27 A.28 C.145 C.146)
   CA  64.646 (C.145)
   HA  4.086
   CB  30.113 (C.146)
   HB1|HB2 3.281
END_RES_DEF

RES_ID          37
RES_TYPE        GLY
PREV_TYPE       CYS
SPIN_SYSTEM_ID  62
HETEROGENEITY   100
   HN  9.5391 (A.117 A.116 C.93)
   N  109.3320 (A.117 A.116 C.93)
   CA  47.5480 (A.139 C.93)
   HA1|HB2 3.960
   HB1|HA2 3.407
END_RES_DEF

RES_ID          38
RES_TYPE        LEU
PREV_TYPE       GLY
SPIN_SYSTEM_ID  17
HETEROGENEITY   100
   HN  8.5538 (A.31 C.21 C.105)
   N  121.8830 (A.31 C.21 C.105)
   CA 57.6450 (C.21)
   HA 4.112
   CB 42.2500 (C.105)
   HB1|HB2 1.171
   CG 26.619
   HG 1.857
   CD1|CD2 28.33
   HD1#|HD2# 0.8056
   CD1|CD2 21.65 
   HD1#|HD2# 0.747
END_RES_DEF

RES_ID          39
RES_TYPE        PHE
PREV_TYPE       LEU
SPIN_SYSTEM_ID  41
HETEROGENEITY   100
   HN  8.2646 (A.67 A.68 C.149 C.150)
   N  119.6330 (A.67 A.68 C.149 C.150)
   CA  62.323 (C.150)
   HA  4.021
   CB  41.363 (C.149)
   HB1|HB2 3.494
   HB1|HB2 3.202
   CD1|CD2 132.19
   HD1|HD2 7.416
   CE1|CE2 131.52
   HE1|HE2 7.158
   CZ      131.00
   HZ      7.035
END_RES_DEF

RES_ID          40
RES_TYPE        LEU
PREV_TYPE       PHE
SPIN_SYSTEM_ID  69
HETEROGENEITY   100
   HN  7.8539 (A.129 C.151 C.152)
   N  118.991 (A.129 C.151 C.152)
   CA  57.666 (C.151)
   HA  4.610
   CB  42.383 (C.152)
   HB1|HB2 1.747
   HB1|HB2 1.950
   CG 27.206
   HG 1.535
   CD1|CD2 22.105
   HD1#|HD2# 0.722
   CD1|CD2 26.00
   HD1#|HD2# 1.029
END_RES_DEF

RES_ID          41
RES_TYPE        LYS
PREV_TYPE       LEU
SPIN_SYSTEM_ID  42
HETEROGENEITY   100
   HN  7.6496 (A.72 A.69 C.55 C.57)
   N  119.5430 (A.72 A.69 C.55 C.57)
   CA  59.0690 (C.55)
   HA  4.045
   CB  32.3050 (C.57)
   HB1|HB2 2.057
   HB1|HB2 1.931
   CG  24.7620
   HG1|HG2 1.569
   CD  29.0140
   HD1|HD2 1.750
   CE  41.879
   HE1|HE2 3.061
END_RES_DEF

RES_ID          42
RES_TYPE        LEU
PREV_TYPE       LYS
SPIN_SYSTEM_ID  50
HETEROGENEITY   100
   HN  7.8563 (A.85 A.86 C.66 C.67)
   N  117.0790 (A.85 A.86 C.66 C.67)
   CA  56.7850 (C.66)
   HA  4.106
   CB  42.6150 (C.67)
   HB1|HB2 1.396
   HB1|HB2 1.123
   CG  27.350
   HG  1.1853
   CD1|CD2 23.918
   HD1#|HD2# 0.7076
   CD1|CD2 24.226
   HD1#|HD2# 0.7851
END_RES_DEF

RES_ID          43
RES_TYPE        HIS
PREV_TYPE       LEU
SPIN_SYSTEM_ID  60
HETEROGENEITY   100
   HN  8.3892 (A.112 A.113)
   N  111.7530 (A.112 A.113)
   CA  56.071 (A.149)
   HA  4.760
   CB  30.667 (A.150)
   HB1|HB2 3.204
   HB1|HB2 2.871
END_RES_DEF

RES_ID          44
RES_TYPE        GLY
PREV_TYPE       HIS
SPIN_SYSTEM_ID  65
HETEROGENEITY   100
   HN  8.5832 (A.149 A.150 C.124)
   N  108.809 (A.149 A.150 C.124)
   CA  46.1330 (C.124)
   HA1|HA2 4.172
   HA1|HA2 3.930
END_RES_DEF

RES_ID          45
RES_TYPE        VAL
PREV_TYPE       GLY
SPIN_SYSTEM_ID  58
HETEROGENEITY   100
   HN  7.2471 (A.106 C.86 C.88)
   N  112.3850 (A.106 C.86 C.88)
   CA  58.3460 (C.86)
   HA  4.587
   CB  35.9280 (C.88)
   HB  2.245
   CG1|CG2  21.9100 
   HG1#|HG2# 0.998
   CG1|CG2  18.8590
   HG1#|HG2# 0.914
END_RES_DEF

RES_ID          46
RES_TYPE        VAL
PREV_TYPE       VAL
SPIN_SYSTEM_ID  59
HETEROGENEITY   100
   HN  7.5879 (A.107 A.111 C.161 C.162)
   N  112.0150 (A.107 A.111 C.161 C.162)
   CA  61.191 (C.162)
   HA  4.2305
   CB  32.246 (C.161)
   HB  2.133
   CG1|CG2  22.209
   HG1#|HG2# 1.028 
   CG1|CG2  18.756
   HG1#|HG2# 0.820 
END_RES_DEF

RES_ID          47
RES_TYPE        ARG
PREV_TYPE       VAL
SPIN_SYSTEM_ID  9
HETEROGENEITY   100
   HN  8.4469 (A.18 A.19)
   N  123.7370 (A.18 A.19)
END_RES_DEF

RES_ID          48
RES_TYPE        PRO
PREV_TYPE       ARG
SPIN_SYSTEM_ID  72
HETEROGENEITY   100
   CA  62.782 (A.21)
   HA  4.236
   CB  32.4170 (A.20 C.103)
   HB1|HB2 2.226
   HB1|HB2 1.838 
   CG  27.07
   HG1|HG2 1.93
   CD  49.58
   HD1|HD2 3.59
   HD2|HD1 3.52
END_RES_DEF

RES_ID          49
RES_TYPE        LEU
PREV_TYPE       PRO
SPIN_SYSTEM_ID  10
HETEROGENEITY   100
   HN  8.3793 (A.20 A.21 C.13 C.14 C.103)
   N  123.6120 (A.20 A.21 C.13 C.14 C.103)
   CA  57.0470 (C.14)
   HA  3.904
   CB  40.9010 (C.13)
   HB1|HB2 1.644
   HB1|HB2 1.728
   CG  27.804 
   HG  1.813
   CD1|CD2 24.522
   HD1#|HD2# 1.012 
   CD1|CD2 23.502
   HD1#|HD2# 0.863
END_RES_DEF

RES_ID          50
RES_TYPE        SER
PREV_TYPE       LEU
SPIN_SYSTEM_ID  56
HETEROGENEITY   100
   HN  7.9335 (A.100 A.98 C.122 C.121 C.123)
   N  113.7320 (A.100 A.98 C.122 C.121 C.123)
   CA  60.0100 (C.122)
   HA 4.130
   CB  62.1570 (C.123)
   HB1|HB2 3.925
   HB1|HB2 3.842
END_RES_DEF

RES_ID          51
RES_TYPE        LEU
PREV_TYPE       SER
SPIN_SYSTEM_ID  31
HETEROGENEITY   100
   HN  7.2810 (A.52 A.51 C.42 C.44)
   N  120.5130 (A.52 A.51 C.42 C.44)
   CA  54.9820 (C.42)
   HA  4.313
   CB  41.3910 (C.44)
   HB1|HB2 1.713
   HB1|HB2 1.460
   CG  25.459
   HG  1.4695
   CD1|CD2  22.307
   HD1#|HD2# 0.834
   CD1|CD2  25.459
   HD1#|HD2# 0.835
END_RES_DEF

RES_ID          52
RES_TYPE        LYS
PREV_TYPE       LEU
SPIN_SYSTEM_ID  35
HETEROGENEITY   100
   HN  7.4231 (A.57 A.62 C.49 C.51)
   N  119.9680 (A.57 A.62 C.49 C.51)
   CA  58.0830 (C.51)
   HA  4.151
   CB  32.9970 (C.49)
   HB1|HB2  1.894
   CG  24.6140
   CD  30.208
   HD1|HD2 1.872
   HD1|HD2 1.683
   CE  42.246
   HE1|HE2  3.050
END_RES_DEF

RES_ID          53
RES_TYPE        THR
PREV_TYPE       LYS
SPIN_SYSTEM_ID  36
HETEROGENEITY   100
   HN  8.6837 (A.63 A.61 C.111 C.50)
   N  119.8940 (A.63 A.61 C.111 C.50)
   CA  60.1420 (C.50)
   HA  4.702
   CB  70.5960 (C.111)
   HB  4.270
   CG2  20.630
   HG2# 1.250
END_RES_DEF

RES_ID          54
RES_TYPE        ASP
PREV_TYPE       THR
SPIN_SYSTEM_ID  16
HETEROGENEITY   100
   HN  8.5958 (A.30 A.29 C.19 C.20)
   N  122.4830 (A.30 A.29 C.19 C.20)
   CA  54.7370 (C.20)
   HA  4.825
   CB  42.1560 (C.19)
   HB1 2.938
   HB2 2.590
END_RES_DEF

RES_ID          55
RES_TYPE        VAL
PREV_TYPE       ASP
SPIN_SYSTEM_ID  67
HETEROGENEITY   100
   HN  7.935(A.80 A.81)
   N  118.42 (A.80 A.81)
   CA 61.277 (C.59)
   HA 4.259
   CB 34.636 (C.62)
   HB 1.935
   CG1|CG2 20.733
   HG1#|HG2# 0.856
   CG1|CG2 20.453
   HG1#|HG2# 0.903
END_RES_DEF

RES_ID          56
RES_TYPE        ILE
PREV_TYPE       VAL
SPIN_SYSTEM_ID  68
HETEROGENEITY   100
   HN  8.4389(A.6 A.7 C.5 C.6)
   N  126.32 (A.6 A.7 C.5 C.6)
   CA 59.574 (C.5)
   HA 4.175
   CB 37.776 
   HB 1.851
   CG1 26.968
   HG11|HG12 1.392
   HG11|HG12 1.233
   CG2 17.603 
   HG2# 0.864
   CD1 11.920
   HD1# 0.810
END_RES_DEF

RES_ID          57
RES_TYPE        LYS
PREV_TYPE       ILE
SPIN_SYSTEM_ID  73
HETEROGENEITY   100
   HN  8.886 (A.1 A.2 C.1 C.2)
   N  131.046 (A.1 A.2 C.1 C.2)
   CA  55.912 (C.1)
   HA  4.322
   CB  32.382 (C.2)
   HB1|HB2 1.848
   HB1|HB2 1.655
   CG  24.989
   HG1|HG2 1.482
   CD  29.250
   HD1|HD2 1.689
END_RES_DEF

RES_ID          58
RES_TYPE        LYS
PREV_TYPE       LYS
SPIN_SYSTEM_ID  13
HETEROGENEITY   100
   HN  8.0216 (A.23 A.25 C.17 C.100)
   N  123.1420 (A.23 A.25 C.17 C.100)
   CA  55.785 (C.17)
   HA  4.504
   CB  32.7940 (C.100)
   HB1|HB2 1.899
   HB1|HB2 1.645
   CG  24.768
   HG1|HG2 1.525
   CD  28.190
   HD1|HD2 1.724
   CE  41.371
   HE1|HE2 3.115
   HE1|HE2 3.012
END_RES_DEF

RES_ID          59
RES_TYPE        ARG
PREV_TYPE       LYS
SPIN_SYSTEM_ID  33
HETEROGENEITY   100
   HN  8.9324 (A.54 A.55 C.109)
   N  120.2180 (A.54 A.55 C.109)
   CA  54.9060 (C.109)
   HA  4.710
   CB  33.750 (A.35 C.110)
   CG  27.737
END_RES_DEF

RES_ID          60
RES_TYPE        ASN
PREV_TYPE       ARG
SPIN_SYSTEM_ID  19
HETEROGENEITY   100
   HN  9.1492 (A.35 A.33 C.24 C.25)
   N  121.7390 (A.35 A.33 C.24 C.25)
   CA  53.0400 (C.24)
   HA  4.668
   CB  39.1480 (C.25)
   HB1|HB2 2.836
   HB1|HB2 2.752
END_RES_DEF

RES_ID          61
RES_TYPE        ARG
PREV_TYPE       ASN
SPIN_SYSTEM_ID  12
HETEROGENEITY   100
   HN  8.5157 (A.22 A.24 C.102 C.101 C.16 C.15)
   N  123.2980 (A.22 A.24 C.102 C.101 C.16 C.15)
   CA  54.1450 (C.102)
   HA  4.465
   CB  30.4150 (C.16)
   CG  27.075
   CD  42.028
END_RES_DEF

RES_ID          62
RES_TYPE        ASN
PREV_TYPE       ARG
SPIN_SYSTEM_ID  26
HETEROGENEITY   100
   HN  8.7125 (A.46 A.49 C.33 C.37 C.40)
   N  120.8380 (A.46 A.49 C.33 C.37 C.40)
   CA  53.4120 (C.37)
   HA  4.776
   CB  39.1740 (C.40)
   HB1|HB2 2.907
   HB1|HB2 2.801
END_RES_DEF

RES_ID          63
RES_TYPE        SER
PREV_TYPE       ASN
SPIN_SYSTEM_ID  51
HETEROGENEITY   100
   HN  8.4397 (A.87 A.88 C.68 C.69 C.71 C.70)
   N  116.8820 (A.87 A.88 C.68 C.69 C.71 C.70)
   CA  58.5030 (C.69)
   HA  4.446
   CB  63.8520 (C.71)
   HB1|HB2 3.938
   HB1|HB2 3.864
END_RES_DEF

RES_ID          64
RES_TYPE        ALA
PREV_TYPE       SER
SPIN_SYSTEM_ID  5
HETEROGENEITY   100
   HN  8.4779 (A.9 A.10 C.8 C.7 C.9 C.10)
   N  125.7150 (A.9 A.10 C.8 C.7 C.9 C.10)
   CA  52.8320 (C.8)
   HA  4.370
   CB  19.2080 (C.10)
   HB# 1.423
END_RES_DEF

RES_ID          65
RES_TYPE        ASN
PREV_TYPE       ALA
SPIN_SYSTEM_ID  49
HETEROGENEITY   100
   HN  8.3462 (A.83 A.84 C.63 C.64 C.65)
   N  117.8000 (A.83 A.84 C.63 C.64 C.65)
   CA  53.2540 (C.63)
   HA  4.777
   CB  39.1960 (C.65)
   HB1 2.889
   HB2 2.743
END_RES_DEF

RES_ID          66
RES_TYPE        SER
PREV_TYPE       ASN
SPIN_SYSTEM_ID  22
HETEROGENEITY   100
   HN  7.8734 (A.39 A.40 C.29 C.31 C.28)
   N  121.3300 (A.39 A.40 C.29 C.31 C.28)
   CA  60.1050 (C.29)
   HA  4.287
   CB  64.8710 (C.31)
   HB1|HB2 3.872
END_RES_DEF

RES_ID          101
RES_TYPE        CYT
SPIN_SYSTEM_ID  101
HETEROGENEITY   100
   H5'|H5'' 3.680
   H4'  4.030
   H3'  4.680
   H2'  1.850
   H2'' 2.310
   H1'  5.650
   H6   7.650
   H5   5.950
END_RES_DEF
 
RES_ID          102
RES_TYPE        ADE
SPIN_SYSTEM_ID  102
HETEROGENEITY   100
   H5'|H5'' 4.350
   H4' 4.700
   H3'  5.030
   H2'  2.750
   H2'' 2.960
   H1'  6.040
   H8   8.250
END_RES_DEF

RES_ID          103
RES_TYPE        GUA
SPIN_SYSTEM_ID  103
HETEROGENEITY   100
   H5''|H5'  4.340 
   H4' 4.880       
   H3' 5.050        
   H2' 2.470
   H2'' 2.680   
   H1' 5.720
   H1  12.730 
   H8  7.860 
END_RES_DEF

RES_ID          104
RES_TYPE        CYT
SPIN_SYSTEM_ID  104
HETEROGENEITY   100
   H5'|H5'' 4.130
   H4' 4.739
   H3' 4.930
   H2' 1.930
   H2'' 2.210 
   H1' 5.460
   H5 5.350  
   H6  7.370 
END_RES_DEF

RES_ID          105
RES_TYPE        GUA
SPIN_SYSTEM_ID  105
HETEROGENEITY   100
   H3'  5.000 
   H2'  2.600 
   H2'' 2.870 
   H1'  5.750 
   H1   12.880
   H8   8.000 
END_RES_DEF

RES_ID          106
RES_TYPE        ADE
SPIN_SYSTEM_ID  106
HETEROGENEITY   100
   H4' 4.497
   H3' 5.010
   H2' 2.570
   H2'' 2.960  
   H1' 6.210
   H2  7.681 
   H8  8.220 
END_RES_DEF

RES_ID          107
RES_TYPE        THY
SPIN_SYSTEM_ID  107
HETEROGENEITY   100
   H5'|H5'' 4.090 
   H4' 4.880 
   H3' 5.020 
   H2' 1.910 
   H2'' 2.460 
   H1' 5.850 
   H3 13.080
   H6 6.990
   H5# 1.160 
END_RES_DEF

RES_ID          108
RES_TYPE        ADE
SPIN_SYSTEM_ID  108
HETEROGENEITY   100
   H3' 4.990
   H2' 2.690  
   H2'' 2.750 
   H1' 5.480 
   H2 6.627
   H8 8.390
END_RES_DEF

RES_ID          109
RES_TYPE        GUA
SPIN_SYSTEM_ID  109
HETEROGENEITY   100
   H3' 5.150
   H2'|H2'' 2.690  
   H1' 5.770
   H1 12.290
   H8 7.830  
END_RES_DEF

RES_ID          110
RES_TYPE        ADE
SPIN_SYSTEM_ID  110
HETEROGENEITY   100
END_RES_DEF

RES_ID          111
RES_TYPE        GUA
SPIN_SYSTEM_ID  111
HETEROGENEITY   100
   H1' 5.300
   H1 12.620
END_RES_DEF

RES_ID          112
RES_TYPE        ADE
SPIN_SYSTEM_ID  112
HETEROGENEITY   100
   H5'|H5'' 4.320  
   H5''|H5' 4.200  
   H4' 4.390  
   H3' 4.940  
   H2' 2.540  
   H2'' 2.840 
   H1' 6.240  
   H8 8.080   
END_RES_DEF

RES_ID          113
RES_TYPE        CYT
SPIN_SYSTEM_ID  113
HETEROGENEITY   100
   H3' 4.940 
   H2' 1.850
   H2'' 2.040  
   H1' 6.030 
   H5 5.300 
   H6 7.310  
END_RES_DEF

RES_ID          114
RES_TYPE        GUA
SPIN_SYSTEM_ID  114
HETEROGENEITY   100
   H5'|H5'' 3.770 
   H5''|H5' 3.820 
   H2' 2.700  
   H2'' 2.800 
   H1' 6.020  
   H8 7.960   
END_RES_DEF

RES_ID          115
RES_TYPE        THY
SPIN_SYSTEM_ID  115
HETEROGENEITY   100
   H5'|H5'' 4.140
   H5''|H5' 4.310
   H3' 4.900
   H2' 2.300 
   H2'' 2.580
   H1' 6.170  
   H6 7.460   
   H5# 1.310  
END_RES_DEF

RES_ID          116
RES_TYPE        CYT
SPIN_SYSTEM_ID  116
HETEROGENEITY   100
   H5'|H5'' 4.160
   H4' 4.744
   H3' 4.900
   H2' 2.070
   H2'' 2.490
   H1' 6.019  
   H5 5.580 
   H6 7.570 
   HN'  6.929
END_RES_DEF

RES_ID          117
RES_TYPE        THY
SPIN_SYSTEM_ID  117
HETEROGENEITY   100
   H5'|H5'' 4.160
   H4' 4.371
   H3' 4.910
   H2' 2.190
   H2'' 2.480
   H1' 5.900
   H3 13.810 
   H6 7.410
   H5# 1.580
END_RES_DEF

RES_ID          118
RES_TYPE        CYT
SPIN_SYSTEM_ID  118
HETEROGENEITY   100
   H5'|H5'' 4.209
   H4' 4.246
   H3'  4.990
   H2'  2.010
   H2'' 2.468
   H1'  6.091
   H5  5.515
   H6  7.548   
   HN'  7.047
   HN'' 8.038
END_RES_DEF

RES_ID          119
RES_TYPE        THY
SPIN_SYSTEM_ID  119
HETEROGENEITY   100
   H3' 4.940
   H2' 1.956
   H2'' 2.786 
   H3 14.540
   H6  8.147
   H5# 1.749
END_RES_DEF

RES_ID          120
RES_TYPE        ADE
SPIN_SYSTEM_ID  120
HETEROGENEITY   100
   H5'|H5'' 4.050 
   H4' 4.756  
   H3' 5.110  
   H2' 2.190  
   H2'' 3.070 
   H1' 6.190
   H2 7.491 
   H8 8.160  
END_RES_DEF

RES_ID          121
RES_TYPE        THY
SPIN_SYSTEM_ID  121
HETEROGENEITY   100
   H5'|H5'' 3.890
   H3' 4.880  
   H2' 2.110  
   H2'' 2.399 
   H1' 5.650  
   H3 13.240
   H6 6.850   
   H5# 1.222  
END_RES_DEF

RES_ID          122
RES_TYPE        CYT
SPIN_SYSTEM_ID  122
HETEROGENEITY   100
   H2' 1.970   
   H2'' 2.330 
   H1' 5.900  
   H6 7.400   
   H5 5.617   
   HN'  6.599
   HN'' 7.930
END_RES_DEF

RES_ID          123
RES_TYPE        GUA
SPIN_SYSTEM_ID  123
HETEROGENEITY   100
   H3' 4.950
   H2'  2.660
   H2'' 2.720  
   H1' 5.880
   H1 12.640       
   H8 7.870       
END_RES_DEF

RES_ID          124
RES_TYPE        CYT
SPIN_SYSTEM_ID  124
HETEROGENEITY   100
   H2' 1.965   
   H2'' 2.418 
   H1' 5.900  
   H5 5.350   
   H6 7.390   
END_RES_DEF

RES_ID          125
RES_TYPE        THY
SPIN_SYSTEM_ID  125
HETEROGENEITY   100
   H2' 1.820
   H2'' 1.930   
   H1' 5.850  
   H6 7.320   
   H5# 1.640   
END_RES_DEF

RES_ID          126
RES_TYPE        GUA
SPIN_SYSTEM_ID  126
HETEROGENEITY   100
   H5'|H5'' 4.060  
   H5''|H5' 4.100  
   H4' 4.680  
   H3' 4.960  
   H2' 2.330   
   H2'' 2.590 
   H1' 6.150 
   H8 7.920   
END_RES_DEF




  Entry H atom name         Submitted Coord H atom name
    1   1H    MET   1           HT3      MET   1  14.313  22.444  32.837
    2   2H    MET   1           HT2      MET   1  13.553  23.551  33.878
    3   3H    MET   1           HT1      MET   1  13.677  23.889  32.217
    4    HA   MET   1           HA       MET   1  15.381  25.165  33.001
    5   1HB   MET   1           HB2      MET   1  14.951  23.714  35.320
    6   2HB   MET   1           HB1      MET   1  16.543  23.150  34.863
    7   1HG   MET   1           HG2      MET   1  16.600  25.118  36.398
    8   2HG   MET   1           HG1      MET   1  17.433  25.391  34.875
    9   1HE   MET   1           HE1      MET   1  13.903  25.471  36.414
   10   2HE   MET   1           HE3      MET   1  13.115  26.841  35.625
   11   3HE   MET   1           HE2      MET   1  13.463  25.380  34.707
   12    H    LYS   2           HN       LYS   2  17.311  25.184  31.767
   13    HA   LYS   2           HA       LYS   2  17.655  22.860  30.166
   14   1HB   LYS   2           HB2      LYS   2  18.398  25.421  29.717
   15   2HB   LYS   2           HB1      LYS   2  19.945  24.740  30.176
   16   1HG   LYS   2           HG2      LYS   2  19.672  24.544  27.755
   17   2HG   LYS   2           HG1      LYS   2  19.695  22.953  28.494
   18   1HD   LYS   2           HD2      LYS   2  17.935  23.461  26.640
   19   2HD   LYS   2           HD1      LYS   2  17.414  22.569  28.049
   20   1HE   LYS   2           HE2      LYS   2  17.129  25.578  27.823
   21   2HE   LYS   2           HE1      LYS   2  15.894  24.461  27.261
   22   1HZ   LYS   2           HZ3      LYS   2  16.142  23.481  29.639
   23   2HZ   LYS   2           HZ2      LYS   2  16.761  25.016  30.012
   24   3HZ   LYS   2           HZ1      LYS   2  15.194  24.859  29.385
   25    H    ASN   3           HN       ASN   3  18.061  21.221  30.968
   26    HA   ASN   3           HA       ASN   3  20.690  20.331  31.738
   27   1HB   ASN   3           HB2      ASN   3  18.360  20.187  33.708
   28   2HB   ASN   3           HB1      ASN   3  19.770  19.134  33.804
   29   1HD2  ASN   3          HD22      ASN   3  21.965  21.960  34.643
   30   2HD2  ASN   3          HD21      ASN   3  21.955  20.643  33.572
   31    H    GLY   4           HN       GLY   4  17.472  20.327  30.743
   32   1HA   GLY   4           HA2      GLY   4  16.025  18.768  29.750
   33   2HA   GLY   4           HA1      GLY   4  17.503  18.195  28.953
   34    H    GLU   5           HN       GLU   5  16.387  18.234  32.312
   35    HA   GLU   5           HA       GLU   5  16.423  15.300  32.462
   36   1HB   GLU   5           HB2      GLU   5  18.288  17.089  34.067
   37   2HB   GLU   5           HB1      GLU   5  17.959  15.423  34.494
   38   1HG   GLU   5           HG2      GLU   5  19.399  14.604  32.898
   39   2HG   GLU   5           HG1      GLU   5  18.919  15.786  31.708
   40    H    GLN   6           HN       GLN   6  14.013  16.160  32.962
   41    HA   GLN   6           HA       GLN   6  13.324  17.736  35.186
   42   1HB   GLN   6           HB2      GLN   6  11.969  15.045  34.928
   43   2HB   GLN   6           HB1      GLN   6  11.261  16.609  35.302
   44   1HG   GLN   6           HG2      GLN   6  10.617  16.719  33.124
   45   2HG   GLN   6           HG1      GLN   6  12.310  16.970  32.717
   46   1HE2  GLN   6          HE22      GLN   6  12.498  13.898  31.019
   47   2HE2  GLN   6          HE21      GLN   6  13.102  15.470  31.234
   48    H    ASN   7           HN       ASN   7  14.443  14.520  34.906
   49    HA   ASN   7           HA       ASN   7  15.663  14.520  37.593
   50   1HB   ASN   7           HB2      ASN   7  14.978  11.844  37.221
   51   2HB   ASN   7           HB1      ASN   7  14.116  12.945  38.291
   52   1HD2  ASN   7          HD22      ASN   7  12.479  12.432  34.543
   53   2HD2  ASN   7          HD21      ASN   7  14.166  12.514  34.696
   54    H    GLY   8           HN       GLY   8  15.120  13.191  34.403
   55   1HA   GLY   8           HA2      GLY   8  17.550  13.504  33.238
   56   2HA   GLY   8           HA1      GLY   8  17.768  11.996  34.102
   57    HA   PRO   9           HA       PRO   9  15.313  10.119  30.871
   58   1HB   PRO   9           HB2      PRO   9  14.481   7.888  32.036
   59   2HB   PRO   9           HB1      PRO   9  16.217   8.268  32.027
   60   1HG   PRO   9           HG2      PRO   9  14.229   8.590  34.238
   61   2HG   PRO   9           HG1      PRO   9  15.893   7.988  34.306
   62   1HD   PRO   9           HD2      PRO   9  15.089  10.641  34.863
   63   2HD   PRO   9           HD1      PRO   9  16.751  10.098  34.544
   64    H    THR  10           HN       THR  10  13.372  11.336  30.268
   65    HA   THR  10           HA       THR  10  11.090  11.712  31.915
   66    HB   THR  10           HB       THR  10  11.409  11.428  28.917
   67    HG1  THR  10           HG1      THR  10  11.619  13.487  29.110
   68   1HG2  THR  10          HG23      THR  10   8.867  11.491  30.514
   69   2HG2  THR  10          HG22      THR  10   8.938  12.406  29.010
   70   3HG2  THR  10          HG21      THR  10   9.215  10.665  28.993
   71    H    THR  11           HN       THR  11  10.166  10.073  33.022
   72    HA   THR  11           HA       THR  11   9.957   7.376  31.723
   73    HB   THR  11           HB       THR  11  10.206   8.157  34.635
   74    HG1  THR  11           HG1      THR  11  12.163   8.388  33.741
   75   1HG2  THR  11          HG22      THR  11   9.971   5.503  33.222
   76   2HG2  THR  11          HG21      THR  11  10.609   5.656  34.860
   77   3HG2  THR  11          HG23      THR  11   8.949   6.142  34.513
   78    H    CYS  12           HN       CYS  12   8.093   6.230  31.850
   79    HA   CYS  12           HA       CYS  12   5.591   7.625  32.240
   80   1HB   CYS  12           HB2      CYS  12   6.164   5.609  30.707
   81   2HB   CYS  12           HB1      CYS  12   5.950   4.624  32.149
   82    H    THR  13           HN       THR  13   4.976   8.165  34.288
   83    HA   THR  13           HA       THR  13   5.955   6.882  36.656
   84    HB   THR  13           HB       THR  13   4.097   8.162  37.788
   85    HG1  THR  13           HG1      THR  13   2.997   8.025  35.491
   86   1HG2  THR  13          HG23      THR  13   5.992   9.500  35.856
   87   2HG2  THR  13          HG22      THR  13   4.970  10.436  36.947
   88   3HG2  THR  13          HG21      THR  13   6.158   9.311  37.602
   89    H    ASN  14           HN       ASN  14   3.706   5.805  34.401
   90    HA   ASN  14           HA       ASN  14   2.177   4.223  36.421
   91   1HB   ASN  14           HB2      ASN  14   1.690   4.897  33.523
   92   2HB   ASN  14           HB1      ASN  14   0.792   3.617  34.338
   93   1HD2  ASN  14          HD22      ASN  14  -1.282   6.593  34.882
   94   2HD2  ASN  14          HD21      ASN  14  -0.907   5.514  33.625
   95    H    CYS  15           HN       CYS  15   4.258   3.723  33.510
   96    HA   CYS  15           HA       CYS  15   4.441   0.854  34.386
   97   1HB   CYS  15           HB2      CYS  15   4.249   0.071  32.183
   98   2HB   CYS  15           HB1      CYS  15   2.993   1.296  32.325
   99    H    PHE  16           HN       PHE  16   6.285   3.570  34.174
  100    HA   PHE  16           HA       PHE  16   8.548   3.914  34.104
  101   1HB   PHE  16           HB2      PHE  16   8.620   0.941  34.616
  102   2HB   PHE  16           HB1      PHE  16   9.975   2.046  34.822
  103    HD1  PHE  16           HD2      PHE  16   9.910   3.824  36.559
  104    HD2  PHE  16           HD1      PHE  16   6.793   0.875  36.204
  105    HE1  PHE  16           HE2      PHE  16   9.099   4.408  38.835
  106    HE2  PHE  16           HE1      PHE  16   5.982   1.459  38.480
  107    HZ   PHE  16           HZ       PHE  16   7.135   3.225  39.795
  108    H    THR  17           HN       THR  17   7.151   2.485  31.503
  109    HA   THR  17           HA       THR  17   9.380   1.271  30.191
  110    HB   THR  17           HB       THR  17   6.927   1.171  29.533
  111    HG1  THR  17           HG1      THR  17   7.521   1.039  27.292
  112   1HG2  THR  17          HG22      THR  17   6.856   3.783  29.441
  113   2HG2  THR  17          HG21      THR  17   7.507   3.558  27.818
  114   3HG2  THR  17          HG23      THR  17   5.948   2.856  28.248
  115    H    GLN  18           HN       GLN  18  11.039   2.084  28.996
  116    HA   GLN  18           HA       GLN  18  11.332   5.046  28.875
  117   1HB   GLN  18           HB2      GLN  18  13.072   2.912  29.555
  118   2HB   GLN  18           HB1      GLN  18  13.649   3.477  27.995
  119   1HG   GLN  18           HG2      GLN  18  13.846   5.756  28.855
  120   2HG   GLN  18           HG1      GLN  18  13.159   5.256  30.402
  121   1HE2  GLN  18          HE22      GLN  18  16.793   5.115  30.963
  122   2HE2  GLN  18          HE21      GLN  18  15.585   6.296  30.796
  123    H    THR  19           HN       THR  19  10.567   2.324  26.957
  124    HA   THR  19           HA       THR  19  11.369   3.693  24.422
  125    HB   THR  19           HB       THR  19  10.428   0.848  24.905
  126    HG1  THR  19           HG1      THR  19  12.521   1.505  25.752
  127   1HG2  THR  19          HG22      THR  19  10.848   2.428  22.462
  128   2HG2  THR  19          HG21      THR  19  11.868   0.994  22.513
  129   3HG2  THR  19          HG23      THR  19  10.120   0.834  22.648
  130    H    THR  20           HN       THR  20   9.805   4.798  23.381
  131    HA   THR  20           HA       THR  20   7.153   3.690  23.027
  132    HB   THR  20           HB       THR  20   6.889   4.626  25.293
  133    HG1  THR  20           HG1      THR  20   5.296   6.350  24.545
  134   1HG2  THR  20          HG21      THR  20   8.716   6.392  24.863
  135   2HG2  THR  20          HG23      THR  20   7.440   7.343  24.102
  136   3HG2  THR  20          HG22      THR  20   7.314   6.899  25.804
  137    HA   PRO  21           HA       PRO  21   7.805   6.453  19.554
  138   1HB   PRO  21           HB2      PRO  21   5.433   6.271  18.283
  139   2HB   PRO  21           HB1      PRO  21   6.520   4.871  18.405
  140   1HG   PRO  21           HG2      PRO  21   4.110   5.533  20.051
  141   2HG   PRO  21           HG1      PRO  21   4.578   3.985  19.323
  142   1HD   PRO  21           HD2      PRO  21   5.053   4.600  21.965
  143   2HD   PRO  21           HD1      PRO  21   6.067   3.481  21.024
  144    H    LEU  22           HN       LEU  22   5.284   7.022  21.884
  145    HA   LEU  22           HA       LEU  22   5.450   9.931  21.363
  146   1HB   LEU  22           HB2      LEU  22   3.677   9.309  19.866
  147   2HB   LEU  22           HB1      LEU  22   2.917   8.298  21.091
  148    HG   LEU  22           HG       LEU  22   2.337  10.253  22.418
  149   1HD1  LEU  22          HD11      LEU  22   4.001  11.705  20.352
  150   2HD1  LEU  22          HD13      LEU  22   2.805  12.544  21.343
  151   3HD1  LEU  22          HD12      LEU  22   4.174  11.738  22.108
  152   1HD2  LEU  22          HD23      LEU  22   0.974   9.552  20.356
  153   2HD2  LEU  22          HD22      LEU  22   0.694  11.184  20.966
  154   3HD2  LEU  22          HD21      LEU  22   1.702  10.935  19.541
  155    H    TRP  23           HN       TRP  23   5.554  10.921  23.228
  156    HA   TRP  23           HA       TRP  23   4.967   9.500  25.749
  157   1HB   TRP  23           HB2      TRP  23   6.260  12.141  25.067
  158   2HB   TRP  23           HB1      TRP  23   5.804  11.769  26.728
  159    HD1  TRP  23           HD1      TRP  23   8.494  11.214  24.243
  160    HE1  TRP  23           HE1      TRP  23  10.231   9.546  25.160
  161    HE3  TRP  23           HE3      TRP  23   5.943   9.429  28.297
  162    HZ2  TRP  23           HZ2      TRP  23  10.506   7.686  27.328
  163    HZ3  TRP  23           HZ3      TRP  23   6.960   7.712  29.771
  164    HH2  TRP  23           HH2      TRP  23   9.236   6.839  29.293
  165    H    ARG  24           HN       ARG  24   3.026   9.629  26.738
  166    HA   ARG  24           HA       ARG  24   1.194  11.905  26.082
  167   1HB   ARG  24           HB2      ARG  24   0.573   9.226  27.372
  168   2HB   ARG  24           HB1      ARG  24  -0.599  10.429  26.850
  169   1HG   ARG  24           HG2      ARG  24   1.360   9.245  24.886
  170   2HG   ARG  24           HG1      ARG  24  -0.129   8.396  25.292
  171   1HD   ARG  24           HD2      ARG  24  -1.439  10.385  24.635
  172   2HD   ARG  24           HD1      ARG  24   0.053  11.218  24.192
  173    HE   ARG  24           HE       ARG  24   0.201   8.938  22.687
  174   1HH1  ARG  24          HH21      ARG  24  -2.257  11.269  23.301
  175   2HH1  ARG  24          HH22      ARG  24  -2.938  11.172  21.714
  176   1HH2  ARG  24          HH11      ARG  24  -0.655   8.803  20.601
  177   2HH2  ARG  24          HH12      ARG  24  -2.021   9.775  20.171
  178    H    ARG  25           HN       ARG  25  -0.332  12.291  28.139
  179    HA   ARG  25           HA       ARG  25   1.213  12.082  30.669
  180   1HB   ARG  25           HB2      ARG  25   0.562  14.586  31.045
  181   2HB   ARG  25           HB1      ARG  25   1.973  14.214  30.055
  182   1HG   ARG  25           HG2      ARG  25   0.795  14.587  28.029
  183   2HG   ARG  25           HG1      ARG  25  -0.770  14.553  28.836
  184   1HD   ARG  25           HD2      ARG  25  -0.667  16.802  29.138
  185   2HD   ARG  25           HD1      ARG  25   0.846  16.643  30.029
  186    HE   ARG  25           HE       ARG  25   1.653  16.428  27.408
  187   1HH1  ARG  25          HH21      ARG  25  -0.339  18.594  29.203
  188   2HH1  ARG  25          HH22      ARG  25   0.112  19.989  28.280
  189   1HH2  ARG  25          HH11      ARG  25   2.263  18.240  26.194
  190   2HH2  ARG  25          HH12      ARG  25   1.586  19.788  26.576
  191    H    ASN  26           HN       ASN  26  -0.125  12.576  32.559
  192    HA   ASN  26           HA       ASN  26  -2.895  11.666  32.161
  193   1HB   ASN  26           HB2      ASN  26  -1.339  10.846  34.017
  194   2HB   ASN  26           HB1      ASN  26  -1.550  12.427  34.764
  195   1HD2  ASN  26          HD22      ASN  26  -4.563   9.694  34.953
  196   2HD2  ASN  26          HD21      ASN  26  -3.155   9.369  34.062
  197    HA   PRO  27           HA       PRO  27  -4.715  15.791  32.115
  198   1HB   PRO  27           HB2      PRO  27  -6.592  14.596  34.142
  199   2HB   PRO  27           HB1      PRO  27  -6.963  15.576  32.710
  200   1HG   PRO  27           HG2      PRO  27  -7.296  12.932  32.700
  201   2HG   PRO  27           HG1      PRO  27  -6.719  13.797  31.265
  202   1HD   PRO  27           HD2      PRO  27  -5.205  12.011  33.105
  203   2HD   PRO  27           HD1      PRO  27  -4.900  12.399  31.398
  204    H    GLU  28           HN       GLU  28  -3.450  14.202  34.867
  205    HA   GLU  28           HA       GLU  28  -3.746  16.564  36.643
  206   1HB   GLU  28           HB2      GLU  28  -2.674  13.766  37.076
  207   2HB   GLU  28           HB1      GLU  28  -2.614  15.027  38.310
  208   1HG   GLU  28           HG2      GLU  28  -5.070  15.263  38.184
  209   2HG   GLU  28           HG1      GLU  28  -5.127  13.999  36.955
  210    H    GLY  29           HN       GLY  29  -1.808  15.961  34.174
  211   1HA   GLY  29           HA2      GLY  29   0.188  17.080  33.596
  212   2HA   GLY  29           HA1      GLY  29   0.371  17.577  35.272
  213    H    GLN  30           HN       GLN  30  -0.164  14.239  35.185
  214    HA   GLN  30           HA       GLN  30   2.689  13.774  35.752
  215   1HB   GLN  30           HB2      GLN  30   0.478  11.708  35.705
  216   2HB   GLN  30           HB1      GLN  30   2.027  11.616  36.544
  217   1HG   GLN  30           HG2      GLN  30   1.171  13.821  37.740
  218   2HG   GLN  30           HG1      GLN  30  -0.412  13.233  37.238
  219   1HE2  GLN  30          HE22      GLN  30   1.665  10.650  39.668
  220   2HE2  GLN  30          HE21      GLN  30   2.463  11.379  38.359
  221    HA   PRO  31           HA       PRO  31   3.354  12.533  31.503
  222   1HB   PRO  31           HB2      PRO  31   5.791  11.308  31.737
  223   2HB   PRO  31           HB1      PRO  31   5.579  13.068  31.806
  224   1HG   PRO  31           HG2      PRO  31   5.906  11.117  34.042
  225   2HG   PRO  31           HG1      PRO  31   6.625  12.725  33.837
  226   1HD   PRO  31           HD2      PRO  31   4.452  12.277  35.439
  227   2HD   PRO  31           HD1      PRO  31   4.724  13.821  34.601
  228    H    LEU  32           HN       LEU  32   2.950  10.802  30.231
  229    HA   LEU  32           HA       LEU  32   2.961   8.051  31.398
  230   1HB   LEU  32           HB2      LEU  32   0.752   9.230  29.684
  231   2HB   LEU  32           HB1      LEU  32   0.838   7.562  30.225
  232    HG   LEU  32           HG       LEU  32   0.645   9.971  32.040
  233   1HD1  LEU  32          HD11      LEU  32  -1.409   9.553  30.720
  234   2HD1  LEU  32          HD13      LEU  32  -1.416   7.884  31.291
  235   3HD1  LEU  32          HD12      LEU  32  -1.660   9.203  32.430
  236   1HD2  LEU  32          HD22      LEU  32   0.772   6.990  32.522
  237   2HD2  LEU  32          HD21      LEU  32   1.707   8.261  33.305
  238   3HD2  LEU  32          HD23      LEU  32   0.004   8.065  33.689
  239    H    CYS  33           HN       CYS  33   3.059   6.359  29.563
  240    HA   CYS  33           HA       CYS  33   4.722   7.455  27.383
  241   1HB   CYS  33           HB2      CYS  33   5.168   5.143  26.794
  242   2HB   CYS  33           HB1      CYS  33   5.388   5.342  28.528
  243    H    ASN  34           HN       ASN  34   3.685   5.206  25.600
  244    HA   ASN  34           HA       ASN  34   1.606   6.831  24.342
  245   1HB   ASN  34           HB2      ASN  34   1.632   4.964  22.635
  246   2HB   ASN  34           HB1      ASN  34   3.180   5.772  22.885
  247   1HD2  ASN  34          HD22      ASN  34   3.792   2.087  23.020
  248   2HD2  ASN  34          HD21      ASN  34   3.204   3.163  21.845
  249    H    ALA  35           HN       ALA  35   1.630   3.371  25.260
  250    HA   ALA  35           HA       ALA  35  -1.185   3.065  24.958
  251   1HB   ALA  35           HB1      ALA  35   0.818   1.414  26.499
  252   2HB   ALA  35           HB3      ALA  35  -0.854   0.926  26.212
  253   3HB   ALA  35           HB2      ALA  35   0.246   1.147  24.851
  254    H    CYS  36           HN       CYS  36   0.674   3.698  27.978
  255    HA   CYS  36           HA       CYS  36  -1.503   3.321  29.757
  256   1HB   CYS  36           HB2      CYS  36   0.789   5.287  29.947
  257   2HB   CYS  36           HB1      CYS  36  -0.311   4.921  31.272
  258    H    GLY  37           HN       GLY  37  -0.396   6.385  28.299
  259   1HA   GLY  37           HA2      GLY  37  -2.561   7.974  29.291
  260   2HA   GLY  37           HA1      GLY  37  -1.577   8.383  27.888
  261    H    LEU  38           HN       LEU  38  -2.189   6.176  26.225
  262    HA   LEU  38           HA       LEU  38  -4.718   7.034  25.145
  263   1HB   LEU  38           HB2      LEU  38  -2.918   4.680  24.542
  264   2HB   LEU  38           HB1      LEU  38  -4.375   5.031  23.620
  265    HG   LEU  38           HG       LEU  38  -2.169   7.070  24.015
  266   1HD1  LEU  38          HD11      LEU  38  -2.542   5.026  21.808
  267   2HD1  LEU  38          HD13      LEU  38  -1.450   6.406  21.693
  268   3HD1  LEU  38          HD12      LEU  38  -1.170   5.157  22.904
  269   1HD2  LEU  38          HD21      LEU  38  -4.581   6.816  22.200
  270   2HD2  LEU  38          HD23      LEU  38  -4.146   8.157  23.257
  271   3HD2  LEU  38          HD22      LEU  38  -3.234   7.871  21.784
  272    H    PHE  39           HN       PHE  39  -3.740   4.154  27.000
  273    HA   PHE  39           HA       PHE  39  -6.395   2.968  26.748
  274   1HB   PHE  39           HB2      PHE  39  -4.305   1.600  27.072
  275   2HB   PHE  39           HB1      PHE  39  -4.255   2.185  28.740
  276    HD1  PHE  39           HD2      PHE  39  -6.289   1.801  30.248
  277    HD2  PHE  39           HD1      PHE  39  -5.793  -0.150  26.437
  278    HE1  PHE  39           HE2      PHE  39  -8.048   0.172  30.855
  279    HE2  PHE  39           HE1      PHE  39  -7.547  -1.797  27.059
  280    HZ   PHE  39           HZ       PHE  39  -8.675  -1.636  29.267
  281    H    LEU  40           HN       LEU  40  -4.613   4.379  29.517
  282    HA   LEU  40           HA       LEU  40  -6.675   4.035  31.407
  283   1HB   LEU  40           HB2      LEU  40  -4.292   4.792  31.845
  284   2HB   LEU  40           HB1      LEU  40  -4.773   6.392  31.292
  285    HG   LEU  40           HG       LEU  40  -6.668   6.196  33.071
  286   1HD1  LEU  40          HD12      LEU  40  -4.725   4.054  33.998
  287   2HD1  LEU  40          HD11      LEU  40  -5.913   4.817  35.052
  288   3HD1  LEU  40          HD13      LEU  40  -6.448   3.861  33.674
  289   1HD2  LEU  40          HD23      LEU  40  -3.761   6.470  33.895
  290   2HD2  LEU  40          HD22      LEU  40  -4.776   7.757  33.243
  291   3HD2  LEU  40          HD21      LEU  40  -5.141   7.060  34.821
  292    H    LYS  41           HN       LYS  41  -6.036   6.835  29.288
  293    HA   LYS  41           HA       LYS  41  -8.207   8.439  30.167
  294   1HB   LYS  41           HB2      LYS  41  -6.306   9.143  28.663
  295   2HB   LYS  41           HB1      LYS  41  -7.101   8.275  27.351
  296   1HG   LYS  41           HG2      LYS  41  -9.109   9.679  27.632
  297   2HG   LYS  41           HG1      LYS  41  -8.313  10.554  28.942
  298   1HD   LYS  41           HD2      LYS  41  -6.466  11.127  27.307
  299   2HD   LYS  41           HD1      LYS  41  -7.485  10.463  26.030
  300   1HE   LYS  41           HE2      LYS  41  -8.187  12.768  27.872
  301   2HE   LYS  41           HE1      LYS  41  -7.813  12.878  26.152
  302   1HZ   LYS  41           HZ1      LYS  41 -10.005  11.159  27.123
  303   2HZ   LYS  41           HZ3      LYS  41 -10.252  12.815  26.851
  304   3HZ   LYS  41           HZ2      LYS  41  -9.765  11.808  25.572
  305    H    LEU  42           HN       LEU  42  -8.043   6.063  27.511
  306    HA   LEU  42           HA       LEU  42 -10.782   6.425  26.703
  307   1HB   LEU  42           HB2      LEU  42  -8.817   4.183  26.219
  308   2HB   LEU  42           HB1      LEU  42 -10.428   4.214  25.508
  309    HG   LEU  42           HG       LEU  42  -8.367   6.415  25.169
  310   1HD1  LEU  42          HD12      LEU  42  -9.159   4.146  23.318
  311   2HD1  LEU  42          HD11      LEU  42  -8.110   5.491  22.872
  312   3HD1  LEU  42          HD13      LEU  42  -7.598   4.346  24.112
  313   1HD2  LEU  42          HD21      LEU  42 -11.176   5.963  24.182
  314   2HD2  LEU  42          HD23      LEU  42 -10.400   7.460  24.693
  315   3HD2  LEU  42          HD22      LEU  42 -10.038   6.778  23.114
  316    H    HIS  43           HN       HIS  43  -9.281   4.113  28.968
  317    HA   HIS  43           HA       HIS  43 -11.905   2.780  29.311
  318   1HB   HIS  43           HB2      HIS  43  -9.148   2.203  30.419
  319   2HB   HIS  43           HB1      HIS  43 -10.581   1.232  30.772
  320    HD1  HIS  43           HD1      HIS  43  -8.565   2.433  27.777
  321    HD2  HIS  43           HD2      HIS  43 -11.220  -0.617  28.790
  322    HE1  HIS  43           HE1      HIS  43  -8.685   0.894  25.771
  323    H    GLY  44           HN       GLY  44  -9.707   4.857  31.224
  324   1HA   GLY  44           HA2      GLY  44 -10.202   6.120  33.118
  325   2HA   GLY  44           HA1      GLY  44 -11.899   5.824  32.774
  326    H    VAL  45           HN       VAL  45  -9.901   3.004  33.268
  327    HA   VAL  45           HA       VAL  45 -10.715   2.873  36.139
  328    HB   VAL  45           HB       VAL  45 -11.399   0.458  35.738
  329   1HG1  VAL  45          HG11      VAL  45 -12.970   2.722  34.476
  330   2HG1  VAL  45          HG13      VAL  45 -13.639   1.118  34.771
  331   3HG1  VAL  45          HG12      VAL  45 -13.110   2.116  36.126
  332   1HG2  VAL  45          HG21      VAL  45 -10.298   0.317  33.482
  333   2HG2  VAL  45          HG23      VAL  45 -11.987  -0.193  33.472
  334   3HG2  VAL  45          HG22      VAL  45 -11.545   1.401  32.863
  335    H    VAL  46           HN       VAL  46  -9.369   1.503  37.406
  336    HA   VAL  46           HA       VAL  46  -6.643   1.440  36.795
  337    HB   VAL  46           HB       VAL  46  -6.498  -0.423  38.502
  338   1HG1  VAL  46          HG13      VAL  46  -6.590   2.040  39.062
  339   2HG1  VAL  46          HG12      VAL  46  -8.327   1.857  39.307
  340   3HG1  VAL  46          HG11      VAL  46  -7.194   0.985  40.340
  341   1HG2  VAL  46          HG21      VAL  46  -8.719  -1.428  37.840
  342   2HG2  VAL  46          HG23      VAL  46  -8.535  -1.174  39.576
  343   3HG2  VAL  46          HG22      VAL  46  -9.507  -0.055  38.619
  344    H    ARG  47           HN       ARG  47  -5.248  -0.488  36.227
  345    HA   ARG  47           HA       ARG  47  -6.647  -2.602  34.688
  346   1HB   ARG  47           HB2      ARG  47  -6.512  -0.933  33.028
  347   2HB   ARG  47           HB1      ARG  47  -4.887  -0.466  33.509
  348   1HG   ARG  47           HG2      ARG  47  -3.883  -2.179  32.330
  349   2HG   ARG  47           HG1      ARG  47  -5.203  -3.307  32.631
  350   1HD   ARG  47           HD2      ARG  47  -5.385  -0.963  30.746
  351   2HD   ARG  47           HD1      ARG  47  -5.024  -2.605  30.236
  352    HE   ARG  47           HE       ARG  47  -7.598  -1.466  31.236
  353   1HH1  ARG  47          HH21      ARG  47  -5.827  -4.293  30.442
  354   2HH1  ARG  47          HH22      ARG  47  -7.186  -5.349  30.621
  355   1HH2  ARG  47          HH11      ARG  47  -9.372  -2.801  31.482
  356   2HH2  ARG  47          HH12      ARG  47  -9.197  -4.502  31.211
  357    HA   PRO  48           HA       PRO  48  -3.112  -4.906  36.398
  358   1HB   PRO  48           HB2      PRO  48  -3.662  -6.583  33.962
  359   2HB   PRO  48           HB1      PRO  48  -3.394  -7.095  35.640
  360   1HG   PRO  48           HG2      PRO  48  -5.838  -7.058  34.564
  361   2HG   PRO  48           HG1      PRO  48  -5.564  -6.647  36.265
  362   1HD   PRO  48           HD2      PRO  48  -6.246  -4.848  33.990
  363   2HD   PRO  48           HD1      PRO  48  -6.569  -4.648  35.725
  364    H    LEU  49           HN       LEU  49  -1.448  -3.433  35.887
  365    HA   LEU  49           HA       LEU  49  -0.661  -2.640  33.271
  366   1HB   LEU  49           HB2      LEU  49   1.097  -2.941  35.728
  367   2HB   LEU  49           HB1      LEU  49   1.488  -1.992  34.294
  368    HG   LEU  49           HG       LEU  49  -0.916  -1.516  36.084
  369   1HD1  LEU  49          HD13      LEU  49   1.735  -0.066  35.855
  370   2HD1  LEU  49          HD12      LEU  49   0.349   0.528  36.770
  371   3HD1  LEU  49          HD11      LEU  49   1.149  -0.967  37.251
  372   1HD2  LEU  49          HD21      LEU  49   0.118  -0.227  33.561
  373   2HD2  LEU  49          HD23      LEU  49  -1.540  -0.636  34.001
  374   3HD2  LEU  49          HD22      LEU  49  -0.755   0.754  34.738
  375    H    SER  50           HN       SER  50  -0.592  -5.662  34.661
  376    HA   SER  50           HA       SER  50   1.833  -6.799  33.700
  377   1HB   SER  50           HB2      SER  50   0.415  -8.965  33.739
  378   2HB   SER  50           HB1      SER  50   0.626  -8.094  35.255
  379    HG   SER  50           HG       SER  50  -1.617  -8.766  34.236
  380    H    LEU  51           HN       LEU  51  -0.822  -5.602  31.916
  381    HA   LEU  51           HA       LEU  51  -0.581  -7.468  29.668
  382   1HB   LEU  51           HB2      LEU  51  -1.851  -4.725  29.933
  383   2HB   LEU  51           HB1      LEU  51  -1.902  -5.672  28.451
  384    HG   LEU  51           HG       LEU  51  -2.893  -6.736  31.107
  385   1HD1  LEU  51          HD12      LEU  51  -4.416  -5.283  28.921
  386   2HD1  LEU  51          HD11      LEU  51  -5.171  -6.155  30.258
  387   3HD1  LEU  51          HD13      LEU  51  -4.168  -4.742  30.582
  388   1HD2  LEU  51          HD21      LEU  51  -3.101  -7.608  28.217
  389   2HD2  LEU  51          HD23      LEU  51  -2.601  -8.552  29.619
  390   3HD2  LEU  51          HD22      LEU  51  -4.294  -8.132  29.401
  391    H    LYS  52           HN       LYS  52   1.110  -4.843  30.931
  392    HA   LYS  52           HA       LYS  52   2.199  -3.507  28.736
  393   1HB   LYS  52           HB2      LYS  52   2.520  -2.851  31.076
  394   2HB   LYS  52           HB1      LYS  52   3.481  -4.297  31.365
  395   1HG   LYS  52           HG2      LYS  52   4.928  -2.363  31.046
  396   2HG   LYS  52           HG1      LYS  52   5.157  -3.501  29.725
  397   1HD   LYS  52           HD2      LYS  52   3.951  -2.162  28.191
  398   2HD   LYS  52           HD1      LYS  52   3.190  -1.222  29.476
  399   1HE   LYS  52           HE2      LYS  52   4.916   0.148  28.508
  400   2HE   LYS  52           HE1      LYS  52   5.486  -0.396  30.086
  401   1HZ   LYS  52           HZ1      LYS  52   6.121  -2.183  27.919
  402   2HZ   LYS  52           HZ3      LYS  52   6.854  -0.659  27.788
  403   3HZ   LYS  52           HZ2      LYS  52   7.106  -1.605  29.177
  404    H    THR  53           HN       THR  53   4.158  -3.814  27.558
  405    HA   THR  53           HA       THR  53   5.556  -6.414  27.815
  406    HB   THR  53           HB       THR  53   4.060  -7.067  26.128
  407    HG1  THR  53           HG1      THR  53   6.101  -7.446  25.396
  408   1HG2  THR  53          HG23      THR  53   4.347  -4.230  25.128
  409   2HG2  THR  53          HG22      THR  53   3.631  -5.500  24.136
  410   3HG2  THR  53          HG21      THR  53   2.880  -5.049  25.667
  411    H    ASP  54           HN       ASP  54   7.683  -6.327  27.025
  412    HA   ASP  54           HA       ASP  54   8.755  -3.583  26.665
  413   1HB   ASP  54           HB2      ASP  54  10.082  -6.289  27.015
  414   2HB   ASP  54           HB1      ASP  54  10.977  -4.793  26.747
  415    H    VAL  55           HN       VAL  55   7.465  -5.946  24.802
  416    HA   VAL  55           HA       VAL  55   9.166  -5.324  22.412
  417    HB   VAL  55           HB       VAL  55   7.294  -7.649  22.973
  418   1HG1  VAL  55          HG12      VAL  55   8.836  -6.835  20.500
  419   2HG1  VAL  55          HG11      VAL  55   8.247  -8.477  20.758
  420   3HG1  VAL  55          HG13      VAL  55   7.105  -7.138  20.643
  421   1HG2  VAL  55          HG21      VAL  55   9.633  -7.573  24.038
  422   2HG2  VAL  55          HG23      VAL  55   9.258  -8.993  23.063
  423   3HG2  VAL  55          HG22      VAL  55  10.263  -7.706  22.396
  424    H    ILE  56           HN       ILE  56   8.214  -4.085  20.878
  425    HA   ILE  56           HA       ILE  56   5.230  -3.756  20.953
  426    HB   ILE  56           HB       ILE  56   7.359  -1.707  20.257
  427   1HG1  ILE  56          HG12      ILE  56   5.240  -1.517  22.405
  428   2HG1  ILE  56          HG11      ILE  56   6.752  -2.356  22.732
  429   1HG2  ILE  56          HG23      ILE  56   4.333  -1.698  20.063
  430   2HG2  ILE  56          HG22      ILE  56   5.279  -0.214  20.068
  431   3HG2  ILE  56          HG21      ILE  56   5.494  -1.388  18.774
  432   1HD1  ILE  56          HD13      ILE  56   6.862   0.408  21.547
  433   2HD1  ILE  56          HD12      ILE  56   6.533   0.215  23.266
  434   3HD1  ILE  56          HD11      ILE  56   8.026  -0.417  22.579
  435    H    LYS  57           HN       LYS  57   4.225  -4.278  19.125
  436    HA   LYS  57           HA       LYS  57   5.689  -5.427  16.915
  437   1HB   LYS  57           HB2      LYS  57   3.394  -6.129  17.597
  438   2HB   LYS  57           HB1      LYS  57   2.782  -4.567  17.060
  439   1HG   LYS  57           HG2      LYS  57   3.328  -5.023  14.783
  440   2HG   LYS  57           HG1      LYS  57   4.306  -6.426  15.223
  441   1HD   LYS  57           HD2      LYS  57   2.375  -7.671  15.911
  442   2HD   LYS  57           HD1      LYS  57   1.343  -6.247  15.825
  443   1HE   LYS  57           HE2      LYS  57   0.840  -7.418  13.843
  444   2HE   LYS  57           HE1      LYS  57   1.986  -6.192  13.308
  445   1HZ   LYS  57           HZ2      LYS  57   3.687  -8.077  13.913
  446   2HZ   LYS  57           HZ1      LYS  57   2.347  -9.077  13.614
  447   3HZ   LYS  57           HZ3      LYS  57   2.915  -8.037  12.400
  448    H    LYS  58           HN       LYS  58   6.601  -4.331  15.248
  449    HA   LYS  58           HA       LYS  58   6.124  -1.434  14.994
  450   1HB   LYS  58           HB2      LYS  58   7.852  -3.353  13.394
  451   2HB   LYS  58           HB1      LYS  58   7.742  -1.624  13.067
  452   1HG   LYS  58           HG2      LYS  58   8.486  -1.180  15.416
  453   2HG   LYS  58           HG1      LYS  58   8.718  -2.916  15.630
  454   1HD   LYS  58           HD2      LYS  58  10.248  -2.847  13.601
  455   2HD   LYS  58           HD1      LYS  58  10.161  -1.089  13.696
  456   1HE   LYS  58           HE2      LYS  58  11.022  -2.830  16.020
  457   2HE   LYS  58           HE1      LYS  58  12.154  -2.115  14.874
  458   1HZ   LYS  58           HZ2      LYS  58  10.158  -0.403  16.180
  459   2HZ   LYS  58           HZ1      LYS  58  11.542  -0.873  17.048
  460   3HZ   LYS  58           HZ3      LYS  58  11.705  -0.009  15.597
  461    H    ARG  59           HN       ARG  59   4.579  -0.607  13.643
  462    HA   ARG  59           HA       ARG  59   3.194  -2.511  11.814
  463   1HB   ARG  59           HB2      ARG  59   2.385   0.305  12.589
  464   2HB   ARG  59           HB1      ARG  59   1.379  -0.932  11.831
  465   1HG   ARG  59           HG2      ARG  59   1.923  -2.374  13.917
  466   2HG   ARG  59           HG1      ARG  59   2.461  -0.865  14.648
  467   1HD   ARG  59           HD2      ARG  59   0.101  -1.443  15.186
  468   2HD   ARG  59           HD1      ARG  59   0.255   0.115  14.362
  469    HE   ARG  59           HE       ARG  59  -0.233  -1.480  12.251
  470   1HH1  ARG  59          HH21      ARG  59  -1.625  -1.429  15.417
  471   2HH1  ARG  59          HH22      ARG  59  -3.216  -1.816  14.856
  472   1HH2  ARG  59          HH11      ARG  59  -2.306  -1.963  11.517
  473   2HH2  ARG  59          HH12      ARG  59  -3.603  -2.112  12.656
  474    H    ASN  60           HN       ASN  60   2.513  -1.447   9.679
  475    HA   ASN  60           HA       ASN  60   4.945  -0.429   8.431
  476   1HB   ASN  60           HB2      ASN  60   2.702  -0.092   6.648
  477   2HB   ASN  60           HB1      ASN  60   3.976  -1.291   6.559
  478   1HD2  ASN  60          HD22      ASN  60   0.919  -3.263   6.677
  479   2HD2  ASN  60          HD21      ASN  60   1.787  -2.295   5.585
  480    H    ARG  61           HN       ARG  61   3.576   1.462   6.691
  481    HA   ARG  61           HA       ARG  61   2.530   3.520   8.524
  482   1HB   ARG  61           HB2      ARG  61   5.104   3.835   6.942
  483   2HB   ARG  61           HB1      ARG  61   4.174   5.210   7.531
  484   1HG   ARG  61           HG2      ARG  61   4.297   4.167   9.847
  485   2HG   ARG  61           HG1      ARG  61   5.447   3.015   9.182
  486   1HD   ARG  61           HD2      ARG  61   6.063   5.893   8.692
  487   2HD   ARG  61           HD1      ARG  61   6.196   5.343  10.351
  488    HE   ARG  61           HE       ARG  61   7.489   3.457   8.602
  489   1HH1  ARG  61          HH21      ARG  61   7.776   6.640   9.902
  490   2HH1  ARG  61          HH22      ARG  61   9.490   6.721   9.673
  491   1HH2  ARG  61          HH11      ARG  61   9.728   3.549   8.293
  492   2HH2  ARG  61          HH12      ARG  61  10.594   4.975   8.761
  493    H    ASN  62           HN       ASN  62   0.880   4.550   7.476
  494    HA   ASN  62           HA       ASN  62   0.246   3.705   4.775
  495   1HB   ASN  62           HB2      ASN  62  -1.500   4.299   6.470
  496   2HB   ASN  62           HB1      ASN  62  -0.969   5.978   6.375
  497   1HD2  ASN  62          HD22      ASN  62  -3.596   6.109   3.919
  498   2HD2  ASN  62          HD21      ASN  62  -3.281   6.353   5.569
  499    H    SER  63           HN       SER  63   2.781   5.177   5.358
  500    HA   SER  63           HA       SER  63   2.511   7.745   4.009
  501   1HB   SER  63           HB2      SER  63   4.577   8.130   4.899
  502   2HB   SER  63           HB1      SER  63   4.403   6.585   5.716
  503    HG   SER  63           HG       SER  63   5.378   6.864   3.071
  504    H    ALA  64           HN       ALA  64   4.147   8.092   2.206
  505    HA   ALA  64           HA       ALA  64   4.950   6.067   0.394
  506   1HB   ALA  64           HB1      ALA  64   2.176   7.215   0.017
  507   2HB   ALA  64           HB3      ALA  64   3.135   6.749  -1.387
  508   3HB   ALA  64           HB2      ALA  64   2.703   5.544  -0.175
  509    H    ASN  65           HN       ASN  65   3.118   8.768  -0.676
  510    HA   ASN  65           HA       ASN  65   4.901  10.913  -0.353
  511   1HB   ASN  65           HB2      ASN  65   6.332   9.509  -1.953
  512   2HB   ASN  65           HB1      ASN  65   5.073   9.773  -3.160
  513   1HD2  ASN  65          HD22      ASN  65   6.156  13.037  -3.894
  514   2HD2  ASN  65          HD21      ASN  65   5.169  11.721  -4.312
  515    H    SER  66           HN       SER  66   3.247   9.726  -3.250
  516    HA   SER  66           HA       SER  66   0.714  10.829  -2.756
  517   1HB   SER  66           HB2      SER  66   1.407  12.767  -4.704
  518   2HB   SER  66           HB1      SER  66   1.033  13.062  -3.012
  519    HG   SER  66           HG       SER  66   3.130  13.100  -2.532
  520   1H5*    C 101           H5'      CYT 101  10.412  22.837   7.286
  521   2H5*    C 101          H5''      CYT 101  11.039  21.186   7.466
  522    H4*    C 101           H4'      CYT 101  10.861  22.204   9.660
  523    H3*    C 101           H3'      CYT 101   9.437  19.798   8.954
  524   1H2*    C 101           H2'      CYT 101   7.357  20.210   9.763
  525   2H2*    C 101          H2''      CYT 101   8.083  20.529  11.363
  526    H1*    C 101           H1'      CYT 101   7.695  22.754  11.119
  527   1H4     C 101           HN'      CYT 101   2.366  23.581   7.670
  528   2H4     C 101          HN''      CYT 101   3.074  22.794   6.278
  529    H5     C 101           H5       CYT 101   5.311  21.879   6.263
  530    H6     C 101           H6       CYT 101   7.346  21.530   7.600
  531    H5T    C 101           H5T      CYT 101   9.367  20.891   6.167
  532   1H5*    A 102           H5'      ADE 102   9.793  20.790  13.335
  533   2H5*    A 102          H5''      ADE 102  10.627  19.437  14.126
  534    H4*    A 102           H4'      ADE 102   9.049  20.382  15.694
  535    H3*    A 102           H3'      ADE 102   8.895  17.643  14.846
  536   1H2*    A 102           H2'      ADE 102   6.704  17.427  14.276
  537   2H2*    A 102          H2''      ADE 102   6.284  17.920  15.939
  538    H1*    A 102           H1'      ADE 102   5.571  19.939  15.206
  539    H8     A 102           H8       ADE 102   7.186  18.396  11.996
  540   1H6     A 102           HN'      ADE 102   3.363  19.081   9.069
  541   2H6     A 102          HN''      ADE 102   1.779  19.785   9.307
  542    H2     A 102           H2       ADE 102   1.555  21.127  13.613
  543   1H5*    G 103           H5'      GUA 103   6.505  19.237  18.284
  544   2H5*    G 103          H5''      GUA 103   6.853  18.285  19.741
  545    H4*    G 103           H4'      GUA 103   4.595  19.091  19.918
  546    H3*    G 103           H3'      GUA 103   5.148  16.251  19.763
  547   1H2*    G 103           H2'      GUA 103   3.534  15.556  18.325
  548   2H2*    G 103          H2''      GUA 103   2.317  16.298  19.399
  549    H1*    G 103           H1'      GUA 103   1.996  18.002  17.943
  550    H8     G 103           H8       GUA 103   4.999  16.055  16.378
  551    H1     G 103           H1       GUA 103   0.031  17.168  12.450
  552   1H2     G 103           HN'      GUA 103  -1.377  18.814  15.205
  553   2H2     G 103          HN''      GUA 103  -1.552  18.324  13.534
  554   1H5*    C 104           H5'      CYT 104   1.160  17.830  21.375
  555   2H5*    C 104          H5''      CYT 104   0.725  16.934  22.843
  556    H4*    C 104           H4'      CYT 104  -1.266  17.486  21.517
  557    H3*    C 104           H3'      CYT 104  -0.529  14.754  22.258
  558   1H2*    C 104           H2'      CYT 104  -1.152  13.652  20.371
  559   2H2*    C 104          H2''      CYT 104  -2.766  14.406  20.485
  560    H1*    C 104           H1'      CYT 104  -2.277  15.850  18.798
  561   1H4     C 104           HN'      CYT 104   2.555  12.455  15.651
  562   2H4     C 104          HN''      CYT 104   1.271  12.716  14.492
  563    H5     C 104           H5       CYT 104   2.447  13.206  17.944
  564    H6     C 104           H6       CYT 104   1.068  14.377  19.609
  565   1H5*    G 105           H5'      GUA 105  -4.954  16.280  21.517
  566   2H5*    G 105          H5''      GUA 105  -5.951  15.523  22.776
  567    H4*    G 105           H4'      GUA 105  -7.102  15.872  20.543
  568    H3*    G 105           H3'      GUA 105  -7.206  13.585  22.275
  569   1H2*    G 105           H2'      GUA 105  -6.710  11.873  20.869
  570   2H2*    G 105          H2''      GUA 105  -8.100  12.360  19.865
  571    H1*    G 105           H1'      GUA 105  -6.712  13.167  18.266
  572    H8     G 105           H8       GUA 105  -4.243  12.458  21.193
  573    H1     G 105           H1       GUA 105  -2.898   9.515  15.645
  574   1H2     G 105           HN'      GUA 105  -4.422  10.072  14.098
  575   2H2     G 105          HN''      GUA 105  -5.749  11.160  14.439
  576   1H5*    A 106           H5'      ADE 106  -9.714  13.758  18.656
  577   2H5*    A 106          H5''      ADE 106 -11.430  13.484  19.016
  578    H4*    A 106           H4'      ADE 106 -10.960  12.496  16.872
  579    H3*    A 106           H3'      ADE 106 -11.721  10.810  19.140
  580   1H2*    A 106           H2'      ADE 106 -10.443   8.984  18.725
  581   2H2*    A 106          H2''      ADE 106 -11.055   8.944  17.049
  582    H1*    A 106           H1'      ADE 106  -9.086   9.766  16.269
  583    H8     A 106           H8       ADE 106  -8.614  10.111  20.119
  584   1H6     A 106           HN'      ADE 106  -3.539   6.674  19.295
  585   2H6     A 106          HN''      ADE 106  -4.521   7.537  20.457
  586    H2     A 106           H2       ADE 106  -5.499   7.184  15.267
  587   1H5*    T 107           H5'      THY 107 -12.224   9.876  14.970
  588   2H5*    T 107          H5''      THY 107 -13.732   9.108  14.436
  589    H4*    T 107           H4'      THY 107 -11.900   8.249  13.109
  590    H3*    T 107           H3'      THY 107 -13.456   6.484  14.867
  591   1H2*    T 107           H2'      THY 107 -11.784   5.096  15.541
  592   2H2*    T 107          H2''      THY 107 -11.392   4.795  13.826
  593    H1*    T 107           H1'      THY 107  -9.600   6.192  13.879
  594    H3     T 107           H3       THY 107  -6.659   4.953  17.069
  595   1H5M    T 107           H51      THY 107 -10.051   5.256  20.363
  596   2H5M    T 107           H52      THY 107 -11.312   6.230  19.572
  597   3H5M    T 107           H53      THY 107  -9.861   7.018  20.239
  598    H6     T 107           H6       THY 107 -11.172   6.628  17.267
  599   1H5*    A 108           H5'      ADE 108 -11.361   5.090  11.220
  600   2H5*    A 108          H5''      ADE 108 -12.361   4.048  10.188
  601    H4*    A 108           H4'      ADE 108 -10.046   3.314  10.075
  602    H3*    A 108           H3'      ADE 108 -12.190   1.593  10.998
  603   1H2*    A 108           H2'      ADE 108 -11.222   0.591  12.789
  604   2H2*    A 108          H2''      ADE 108  -9.881   0.074  11.727
  605    H1*    A 108           H1'      ADE 108  -8.500   1.627  12.651
  606    H8     A 108           H8       ADE 108 -11.943   2.578  14.249
  607   1H6     A 108           HN'      ADE 108  -8.992   1.885  19.646
  608   2H6     A 108          HN''      ADE 108 -10.516   2.274  18.880
  609    H2     A 108           H2       ADE 108  -6.023   1.057  16.348
  610   1H5*    G 109           H5'      GUA 109  -8.209   0.047   9.322
  611   2H5*    G 109          H5''      GUA 109  -8.560  -1.218   8.126
  612    H4*    G 109           H4'      GUA 109  -6.424  -1.682   9.192
  613    H3*    G 109           H3'      GUA 109  -8.668  -3.526   9.327
  614   1H2*    G 109           H2'      GUA 109  -8.523  -4.262  11.468
  615   2H2*    G 109          H2''      GUA 109  -6.797  -4.637  11.207
  616    H1*    G 109           H1'      GUA 109  -6.206  -2.840  12.467
  617    H8     G 109           H8       GUA 109 -10.040  -2.257  11.980
  618    H1     G 109           H1       GUA 109  -7.924  -2.045  18.049
  619   1H2     G 109           HN'      GUA 109  -4.770  -2.640  16.645
  620   2H2     G 109          HN''      GUA 109  -5.710  -2.374  18.096
  621   1H5*    A 110           H5'      ADE 110  -4.443  -4.929  10.185
  622   2H5*    A 110          H5''      ADE 110  -4.117  -6.385   9.223
  623    H4*    A 110           H4'      ADE 110  -3.002  -6.551  11.387
  624    H3*    A 110           H3'      ADE 110  -4.947  -8.487  10.454
  625   1H2*    A 110           H2'      ADE 110  -6.164  -8.879  12.329
  626   2H2*    A 110          H2''      ADE 110  -4.651  -9.194  13.224
  627    H1*    A 110           H1'      ADE 110  -4.875  -7.206  14.303
  628    H8     A 110           H8       ADE 110  -7.561  -6.930  11.474
  629   1H6     A 110           HN'      ADE 110 -11.404  -5.330  16.062
  630   2H6     A 110          HN''      ADE 110 -11.262  -5.625  14.343
  631    H2     A 110           H2       ADE 110  -7.322  -6.011  17.867
  632   1H5*    G 111           H5'      GUA 111  -2.176  -9.517  13.898
  633   2H5*    G 111          H5''      GUA 111  -1.372 -11.053  13.514
  634    H4*    G 111           H4'      GUA 111  -1.763 -10.943  15.904
  635    H3*    G 111           H3'      GUA 111  -2.926 -13.023  14.246
  636   1H2*    G 111           H2'      GUA 111  -5.019 -13.178  15.109
  637   2H2*    G 111          H2''      GUA 111  -4.307 -13.377  16.735
  638    H1*    G 111           H1'      GUA 111  -4.933 -11.263  17.290
  639    H8     G 111           H8       GUA 111  -5.640 -11.306  13.443
  640    H1     G 111           H1       GUA 111 -10.558  -9.509  17.179
  641   1H2     G 111           HN'      GUA 111  -8.321 -10.003  19.830
  642   2H2     G 111          HN''      GUA 111  -9.933  -9.544  19.330
  643   1H5*    A 112           H5'      ADE 112  -2.868 -13.568  18.724
  644   2H5*    A 112          H5''      ADE 112  -1.979 -15.071  19.044
  645    H4*    A 112           H4'      ADE 112  -3.693 -14.885  20.713
  646    H3*    A 112           H3'      ADE 112  -3.747 -17.054  18.787
  647   1H2*    A 112           H2'      ADE 112  -5.954 -17.158  18.271
  648   2H2*    A 112          H2''      ADE 112  -6.333 -17.255  20.013
  649    H1*    A 112           H1'      ADE 112  -7.100 -15.123  19.986
  650    H8     A 112           H8       ADE 112  -5.407 -15.427  16.479
  651   1H6     A 112           HN'      ADE 112  -9.186 -13.791  13.889
  652   2H6     A 112          HN''      ADE 112 -10.794 -13.252  14.321
  653    H2     A 112           H2       ADE 112 -11.135 -13.558  18.813
  654   1H5*    C 113           H5'      CYT 113  -6.319 -17.243  22.520
  655   2H5*    C 113          H5''      CYT 113  -6.112 -18.832  23.285
  656    H4*    C 113           H4'      CYT 113  -8.440 -18.112  23.449
  657    H3*    C 113           H3'      CYT 113  -7.640 -20.575  22.091
  658   1H2*    C 113           H2'      CYT 113  -9.104 -20.555  20.354
  659   2H2*    C 113          H2''      CYT 113 -10.440 -20.390  21.525
  660    H1*    C 113           H1'      CYT 113 -10.685 -18.179  21.056
  661   1H4     C 113           HN'      CYT 113  -8.386 -18.149  14.771
  662   2H4     C 113          HN''      CYT 113 -10.036 -17.571  14.723
  663    H5     C 113           H5       CYT 113  -7.273 -18.819  16.809
  664    H6     C 113           H6       CYT 113  -7.523 -19.077  19.240
  665    H3T    C 113           H3T      CYT 113  -8.744 -21.288  23.719
  666   1H5*    G 114           H5'      GUA 114 -19.199 -16.879  11.519
  667   2H5*    G 114          H5''      GUA 114 -19.791 -15.339  10.864
  668    H4*    G 114           H4'      GUA 114 -20.261 -15.469  13.263
  669    H3*    G 114           H3'      GUA 114 -18.860 -13.324  12.031
  670   1H2*    G 114           H2'      GUA 114 -16.893 -13.260  13.167
  671   2H2*    G 114          H2''      GUA 114 -17.836 -12.915  14.641
  672    H1*    G 114           H1'      GUA 114 -17.391 -14.994  15.439
  673    H8     G 114           H8       GUA 114 -15.997 -15.099  11.789
  674    H1     G 114           H1       GUA 114 -11.982 -17.121  16.388
  675   1H2     G 114           HN'      GUA 114 -13.011 -17.041  18.378
  676   2H2     G 114          HN''      GUA 114 -14.663 -16.497  18.559
  677    H5T    G 114           H5T      GUA 114 -17.842 -15.209  10.112
  678   1H5*    T 115           H5'      THY 115 -19.742 -13.182  16.327
  679   2H5*    T 115          H5''      THY 115 -20.748 -11.777  16.728
  680    H4*    T 115           H4'      THY 115 -19.413 -12.221  18.652
  681    H3*    T 115           H3'      THY 115 -18.895  -9.779  17.117
  682   1H2*    T 115           H2'      THY 115 -16.637  -9.640  17.348
  683   2H2*    T 115          H2''      THY 115 -16.817  -9.866  19.106
  684    H1*    T 115           H1'      THY 115 -16.110 -12.003  18.979
  685    H3     T 115           H3       THY 115 -12.351 -12.766  16.598
  686   1H5M    T 115           H51      THY 115 -14.429 -10.088  13.085
  687   2H5M    T 115           H52      THY 115 -16.079 -10.746  13.167
  688   3H5M    T 115           H53      THY 115 -14.744 -11.757  12.562
  689    H6     T 115           H6       THY 115 -16.674 -10.994  15.409
  690   1H5*    C 116           H5'      CYT 116 -17.658 -10.293  21.419
  691   2H5*    C 116          H5''      CYT 116 -18.227  -8.900  22.359
  692    H4*    C 116           H4'      CYT 116 -16.105  -9.667  23.260
  693    H3*    C 116           H3'      CYT 116 -16.469  -6.982  22.220
  694   1H2*    C 116           H2'      CYT 116 -14.545  -6.716  21.043
  695   2H2*    C 116          H2''      CYT 116 -13.638  -7.076  22.534
  696    H1*    C 116           H1'      CYT 116 -13.106  -9.152  21.808
  697   1H4     C 116           HN'      CYT 116 -11.792  -8.761  15.558
  698   2H4     C 116          HN''      CYT 116 -13.399  -8.174  15.192
  699    H5     C 116           H5       CYT 116 -15.091  -7.802  16.876
  700    H6     C 116           H6       CYT 116 -15.597  -7.940  19.276
  701   1H5*    T 117           H5'      THY 117 -12.978  -8.105  24.700
  702   2H5*    T 117          H5''      THY 117 -12.860  -7.049  26.121
  703    H4*    T 117           H4'      THY 117 -10.627  -7.670  25.458
  704    H3*    T 117           H3'      THY 117 -11.496  -4.879  25.322
  705   1H2*    T 117           H2'      THY 117 -10.389  -4.203  23.456
  706   2H2*    T 117          H2''      THY 117  -8.882  -4.886  24.121
  707    H1*    T 117           H1'      THY 117  -8.990  -6.653  22.720
  708    H3     T 117           H3       THY 117  -9.779  -5.605  18.397
  709   1H5M    T 117           H51      THY 117 -13.630  -3.077  20.191
  710   2H5M    T 117           H52      THY 117 -14.272  -4.386  21.211
  711   3H5M    T 117           H53      THY 117 -14.292  -4.546  19.437
  712    H6     T 117           H6       THY 117 -12.394  -5.120  22.413
  713   1H5*    C 118           H5'      CYT 118  -7.062  -6.026  25.559
  714   2H5*    C 118          H5''      CYT 118  -6.278  -4.977  26.758
  715    H4*    C 118           H4'      CYT 118  -4.805  -5.422  24.826
  716    H3*    C 118           H3'      CYT 118  -5.518  -2.772  25.786
  717   1H2*    C 118           H2'      CYT 118  -5.901  -1.719  23.803
  718   2H2*    C 118          H2''      CYT 118  -4.236  -2.139  23.320
  719    H1*    C 118           H1'      CYT 118  -4.957  -3.810  21.951
  720   1H4     C 118           HN'      CYT 118  -9.982  -1.363  18.833
  721   2H4     C 118          HN''      CYT 118 -10.906  -1.219  20.311
  722    H5     C 118           H5       CYT 118 -10.041  -1.830  22.481
  723    H6     C 118           H6       CYT 118  -8.113  -2.762  23.683
  724   1H5*    T 119           H5'      THY 119  -1.934  -3.425  23.096
  725   2H5*    T 119          H5''      THY 119  -0.526  -2.598  23.790
  726    H4*    T 119           H4'      THY 119  -0.461  -2.505  21.345
  727    H3*    T 119           H3'      THY 119  -0.519  -0.097  23.020
  728   1H2*    T 119           H2'      THY 119  -1.782   1.255  21.695
  729   2H2*    T 119          H2''      THY 119  -0.697   0.892  20.327
  730    H1*    T 119           H1'      THY 119  -2.193  -0.538  19.403
  731    H3     T 119           H3       THY 119  -6.299   1.252  18.869
  732   1H5M    T 119           H51      THY 119  -5.259   1.092  24.226
  733   2H5M    T 119           H52      THY 119  -6.910   0.721  23.670
  734   3H5M    T 119           H53      THY 119  -6.281   2.380  23.549
  735    H6     T 119           H6       THY 119  -3.647   0.247  22.776
  736   1H5*    A 120           H5'      ADE 120   1.103  -0.556  19.032
  737   2H5*    A 120          H5''      ADE 120   2.813  -0.097  18.919
  738    H4*    A 120           H4'      ADE 120   1.955   0.153  16.724
  739    H3*    A 120           H3'      ADE 120   2.603   2.588  18.224
  740   1H2*    A 120           H2'      ADE 120   1.055   4.027  17.388
  741   2H2*    A 120          H2''      ADE 120   1.315   3.407  15.736
  742    H1*    A 120           H1'      ADE 120  -0.698   2.361  15.893
  743    H8     A 120           H8       ADE 120   0.173   3.104  19.617
  744   1H6     A 120           HN'      ADE 120  -4.182   4.840  20.907
  745   2H6     A 120          HN''      ADE 120  -5.683   5.078  20.042
  746    H2     A 120           H2       ADE 120  -5.025   3.644  15.816
  747   1H5*    T 121           H5'      THY 121   2.656   2.275  13.810
  748   2H5*    T 121          H5''      THY 121   3.820   3.269  12.914
  749    H4*    T 121           H4'      THY 121   1.642   3.238  11.792
  750    H3*    T 121           H3'      THY 121   2.938   5.712  12.738
  751   1H2*    T 121           H2'      THY 121   1.114   6.903  13.374
  752   2H2*    T 121          H2''      THY 121   0.347   6.567  11.803
  753    H1*    T 121           H1'      THY 121  -1.010   5.004  12.701
  754    H3     T 121           H3       THY 121  -3.271   6.464  16.318
  755   1H5M    T 121           H51      THY 121   2.032   6.455  17.614
  756   2H5M    T 121           H52      THY 121   0.791   6.335  18.885
  757   3H5M    T 121           H53      THY 121   1.067   7.883  18.055
  758    H6     T 121           H6       THY 121   1.426   5.792  15.464
  759   1H5*    C 122           H5'      CYT 122  -0.271   5.784   9.296
  760   2H5*    C 122          H5''      CYT 122   0.513   6.786   8.058
  761    H4*    C 122           H4'      CYT 122  -1.960   7.096   8.148
  762    H3*    C 122           H3'      CYT 122   0.035   9.203   8.201
  763   1H2*    C 122           H2'      CYT 122  -0.819  10.588   9.785
  764   2H2*    C 122          H2''      CYT 122  -2.365  10.611   8.891
  765    H1*    C 122           H1'      CYT 122  -3.325   9.272  10.453
  766   1H4     C 122           HN'      CYT 122   0.769  10.037  15.687
  767   2H4     C 122          HN''      CYT 122  -0.824  10.547  16.200
  768    H5     C 122           H5       CYT 122   1.261   9.266  13.451
  769    H6     C 122           H6       CYT 122   0.315   8.832  11.222
  770   1H5*    G 123           H5'      GUA 123  -4.035  10.294   7.050
  771   2H5*    G 123          H5''      GUA 123  -4.151  11.184   5.518
  772    H4*    G 123           H4'      GUA 123  -5.765  12.106   7.068
  773    H3*    G 123           H3'      GUA 123  -3.626  13.697   5.955
  774   1H2*    G 123           H2'      GUA 123  -2.874  14.844   7.758
  775   2H2*    G 123          H2''      GUA 123  -4.542  15.383   8.087
  776    H1*    G 123           H1'      GUA 123  -4.637  13.991   9.879
  777    H8     G 123           H8       GUA 123  -1.368  12.905   8.042
  778    H1     G 123           H1       GUA 123  -0.846  13.750  14.395
  779   1H2     G 123           HN'      GUA 123  -2.839  14.298  15.257
  780   2H2     G 123          HN''      GUA 123  -4.277  14.449  14.273
  781   1H5*    C 124           H5'      CYT 124  -6.995  15.789   8.129
  782   2H5*    C 124          H5''      CYT 124  -7.581  17.139   7.136
  783    H4*    C 124           H4'      CYT 124  -7.571  17.799   9.476
  784    H3*    C 124           H3'      CYT 124  -5.936  19.175   7.473
  785   1H2*    C 124           H2'      CYT 124  -4.102  19.662   8.720
  786   2H2*    C 124          H2''      CYT 124  -5.154  20.351   9.982
  787    H1*    C 124           H1'      CYT 124  -4.861  18.526  11.299
  788   1H4     C 124           HN'      CYT 124   1.124  16.381  10.562
  789   2H4     C 124          HN''      CYT 124   0.892  16.137   8.846
  790    H5     C 124           H5       CYT 124  -1.179  16.626   7.703
  791    H6     C 124           H6       CYT 124  -3.477  17.455   7.977
  792   1H5*    T 125           H5'      THY 125  -7.094  21.198  11.275
  793   2H5*    T 125          H5''      THY 125  -7.787  22.798  10.943
  794    H4*    T 125           H4'      THY 125  -6.495  22.881  13.001
  795    H3*    T 125           H3'      THY 125  -5.817  24.516  10.672
  796   1H2*    T 125           H2'      THY 125  -3.550  24.500  10.806
  797   2H2*    T 125          H2''      THY 125  -3.658  24.971  12.523
  798    H1*    T 125           H1'      THY 125  -3.132  22.866  13.184
  799    H3     T 125           H3       THY 125   0.406  20.993  11.090
  800   1H5M    T 125           H51      THY 125  -3.433  21.934   7.327
  801   2H5M    T 125           H52      THY 125  -2.491  20.428   7.211
  802   3H5M    T 125           H53      THY 125  -1.709  21.992   6.889
  803    H6     T 125           H6       THY 125  -3.915  22.463   9.539
  804   1H5*    G 126           H5'      GUA 126  -4.459  25.702  14.671
  805   2H5*    G 126          H5''      GUA 126  -5.099  27.305  15.088
  806    H4*    G 126           H4'      GUA 126  -2.961  27.089  16.158
  807    H3*    G 126           H3'      GUA 126  -3.419  29.110  14.168
  808   1H2*    G 126           H2'      GUA 126  -1.630  28.841  12.792
  809   2H2*    G 126          H2''      GUA 126  -0.583  29.176  14.199
  810    H1*    G 126           H1'      GUA 126   0.020  26.985  14.331
  811    H8     G 126           H8       GUA 126  -2.689  27.015  11.511
  812    H1     G 126           H1       GUA 126   2.904  24.214  10.013
  813   1H2     G 126           HN'      GUA 126   3.819  25.008  13.302
  814   2H2     G 126          HN''      GUA 126   4.282  24.283  11.780
  815    H3T    G 126           H3T      GUA 126  -2.692  30.255  15.771
   
  No H/Q in entry =         815