*HEADER    ANTIBIOTIC                              17-SEP-02   1MQX              
*TITLE     NMR SOLUTION STRUCTURE OF TYPE-B LANTIBIOTICS MERSACIDIN IN           
*TITLE    2 MEOH/H2O MIXTURE                                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: LANTIBIOTIC MERSACIDIN;                                    
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: TYPE-B LANTIBIOTICS MERSACIDIN                              
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SP.;                                   
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 STRAIN: HIL Y-85,54728                                               
*KEYWDS    LANTIBIOTICS, PEPTIDOGLYCAN                                           
*EXPDTA    NMR, 12 STRUCTURES                                                    
*AUTHOR    S.-T.D.HSU, E.BREUKINK, G.BIERBAUM, H.-G.SAHL, B.DE KRUIJFF,          
*AUTHOR   2 R.KAPTEIN, N.A.J.VAN NULAND, A.M.J.J.BONVIN                          
*REVDAT   1   11-MAR-03 1MQX    0                                                


 ASSI {    1}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HA  ))
      3.100     1.200     1.200 peak     1 weight  0.11000E+01 volume  0.48582E-02 ppm1      8.848 ppm2      4.349 CV     1
 ASSI {    1}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 7    and name HA1 ))
      3.100     1.200     1.200 peak     1 weight  0.11000E+01 volume  0.18590E-02 ppm1      8.846 ppm2      3.986 CV     1
 ASSI {    2}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 7    and name HA2 ))
      2.800     1.000     1.000 peak     2 weight  0.11000E+01 volume  0.25311E-02 ppm1      8.846 ppm2      3.940 CV     1
 ASSI {    3}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HB1 ))
      2.900     1.000     1.000 peak     3 weight  0.11000E+01 volume  0.73919E-03 ppm1      8.846 ppm2      1.914 CV     1
 ASSI {    4}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HA  ))
      3.100     1.200     1.200 peak     4 weight  0.11000E+01 volume  0.16138E-02 ppm1      8.824 ppm2      4.246 CV     1
 ASSI {    5}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HB1 ))
      2.700     0.900     0.900 peak     5 weight  0.11000E+01 volume  0.31032E-02 ppm1      8.824 ppm2      2.317 CV     1
 ASSI {    6}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HB2 ))
      2.900     1.000     1.000 peak     6 weight  0.11000E+01 volume  0.28733E-02 ppm1      8.823 ppm2      1.967 CV     1
 ASSI {    7}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HG1 ))
      3.900     1.900     1.900 peak     7 weight  0.11000E+01 volume  0.12442E-02 ppm1      8.821 ppm2      2.221 CV     1
 OR {    7}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HG2 ))
 ASSI {   10}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      4.300     2.300     1.700 peak    10 weight  0.11000E+01 volume  0.46518E-03 ppm1      8.770 ppm2      3.665 CV     1
 ASSI {   15}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 8    and name HA2 ))
      3.300     1.400     1.400 peak    15 weight  0.11000E+01 volume  0.10937E-02 ppm1      8.724 ppm2      3.979 CV     1
 ASSI {   16}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 8    and name HA1 ))
      3.800     1.800     1.800 peak    16 weight  0.11000E+01 volume  0.66113E-03 ppm1      8.720 ppm2      3.860 CV     1
 ASSI {   19}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HA  ))
      2.800     1.000     1.000 peak    19 weight  0.11000E+01 volume  0.27854E-02 ppm1      8.573 ppm2      4.605 CV     1
 ASSI {   20}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      2.700     0.900     0.900 peak    20 weight  0.11000E+01 volume  0.56880E-02 ppm1      8.574 ppm2      4.342 CV     1
 ASSI {   23}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HB2 ))
      3.600     1.600     1.600 peak    23 weight  0.11000E+01 volume  0.31733E-02 ppm1      8.574 ppm2      2.969 CV     1
 ASSI {   24}
   (( segid "    " and resid 3    and name HN  ))
   (  segid "    " and resid 2    and name HG2%)
      5.200     3.300     0.800 peak    24 weight  0.11000E+01 volume  0.47754E-03 ppm1      8.574 ppm2      1.478 CV     1
 ASSI {   27}
   (( segid "    " and resid 13   and name HN  ))
   (  segid "    " and resid 13   and name HG2%)
      2.700     0.900     0.900 peak    27 weight  0.11000E+01 volume  0.20391E-02 ppm1      8.466 ppm2      1.330 CV     1
 ASSI {   28}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 11   and name HA  ))
      2.800     1.000     1.000 peak    28 weight  0.11000E+01 volume  0.29590E-02 ppm1      8.390 ppm2      4.131 CV     1
 ASSI {   30}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 11   and name HB  ))
      2.900     1.000     1.000 peak    30 weight  0.11000E+01 volume  0.27894E-02 ppm1      8.388 ppm2      2.031 CV     1
 ASSI {   31}
   (( segid "    " and resid 11   and name HN  ))
   (  segid "    " and resid 11   and name HG2%)
      2.900     1.000     1.000 peak    31 weight  0.11000E+01 volume  0.33697E-02 ppm1      8.388 ppm2      0.915 CV     1
 OR {   31}
   (( segid "    " and resid 11   and name HN  ))
   (  segid "    " and resid 11   and name HG1%)
 ASSI {   40}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HA  ))
      3.700     1.700     1.700 peak    40 weight  0.11000E+01 volume  0.85608E-03 ppm1      8.284 ppm2      3.913 CV     1
 ASSI {   43}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 9    and name HA2 ))
      3.200     1.300     1.300 peak    43 weight  0.11000E+01 volume  0.18369E-02 ppm1      8.278 ppm2      4.096 CV     1
 ASSI {   44}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 8    and name HA2 ))
      3.600     1.600     1.600 peak    44 weight  0.11000E+01 volume  0.86640E-03 ppm1      8.276 ppm2      3.976 CV     1
 ASSI {   48}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HB1 ))
      3.600     1.600     1.600 peak    48 weight  0.11000E+01 volume  0.19363E-02 ppm1      8.211 ppm2      1.436 CV     1
 ASSI {   49}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HA  ))
      2.200     0.600     0.600 peak    49 weight  0.11000E+01 volume  0.10044E-01 ppm1      8.201 ppm2      4.603 CV     1
 ASSI {   51}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      4.800     2.800     1.200 peak    51 weight  0.11000E+01 volume  0.70101E-03 ppm1      8.205 ppm2      3.661 CV     1
 ASSI {   52}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 4    and name HB  ))
      3.500     1.500     1.500 peak    52 weight  0.11000E+01 volume  0.10685E-02 ppm1      8.205 ppm2      3.424 CV     1
 ASSI {   53}
   (( segid "    " and resid 4    and name HN  ))
   (  segid "    " and resid 4    and name HG2%)
      3.400     1.400     1.400 peak    53 weight  0.11000E+01 volume  0.23747E-02 ppm1      8.202 ppm2      0.554 CV     1
 ASSI {   54}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HB1 ))
      5.200     3.400     0.800 peak    54 weight  0.11000E+01 volume  0.42083E-03 ppm1      8.199 ppm2      3.153 CV     1
 ASSI {   56}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      3.500     1.500     1.500 peak    56 weight  0.11000E+01 volume  0.78936E-03 ppm1      8.089 ppm2      4.189 CV     1
 ASSI {   57}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HB1 ))
      3.600     1.600     1.600 peak    57 weight  0.11000E+01 volume  0.18693E-02 ppm1      8.089 ppm2      1.715 CV     1
 ASSI {   59}
   (( segid "    " and resid 14   and name HN  ))
   (  segid "    " and resid 14   and name HD2%)
      4.000     2.000     2.000 peak    59 weight  0.11000E+01 volume  0.64808E-03 ppm1      8.087 ppm2      0.904 CV     1
 OR {   59}
   (( segid "    " and resid 14   and name HN  ))
   (  segid "    " and resid 14   and name HD1%)
 ASSI {   60}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 9    and name HA2 ))
      3.400     1.500     1.500 peak    60 weight  0.11000E+01 volume  0.14581E-02 ppm1      8.036 ppm2      4.091 CV     1
 ASSI {   61}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 10   and name HA2 ))
      2.700     0.900     0.900 peak    61 weight  0.11000E+01 volume  0.50405E-02 ppm1      8.035 ppm2      3.998 CV     1
 OR {   61}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 10   and name HA1 ))
 ASSI {   62}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HA  ))
      2.500     0.800     0.800 peak    62 weight  0.11000E+01 volume  0.43358E-02 ppm1      8.036 ppm2      3.915 CV     1
 ASSI {   63}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 9    and name HA1 ))
      3.200     1.300     1.300 peak    63 weight  0.11000E+01 volume  0.14230E-02 ppm1      8.037 ppm2      3.860 CV     1
 ASSI {   67}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HG12))
      3.200     1.300     1.300 peak    67 weight  0.11000E+01 volume  0.14698E-02 ppm1      8.036 ppm2      1.630 CV     1
 OR {   67}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HG11))
 OR {   67}
   (( segid "    " and resid 19   and name HN  ))
   (  segid "    " and resid 19   and name HG2%)
 ASSI {   71}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      2.500     0.800     0.800 peak    71 weight  0.11000E+01 volume  0.78333E-02 ppm1      8.005 ppm2      4.343 CV     1
 ASSI {   72}
   (( segid "    " and resid 2    and name HN  ))
   (  segid "    " and resid 2    and name HG2%)
      3.400     1.400     1.400 peak    72 weight  0.11000E+01 volume  0.23843E-02 ppm1      8.005 ppm2      1.477 CV     1
 ASSI {   74}
   (  segid "    " and resid 3    and name HD% )
   (  segid "    " and resid 13   and name HG2%)
      4.000     2.000     2.000 peak    74 weight  0.11000E+01 volume  0.14093E-02 ppm1      7.309 ppm2      1.332 CV     1
 ASSI {   82}
   (  segid "    " and resid 3    and name HD% )
   (  segid "    " and resid 4    and name HG2%)
      3.400     1.500     1.500 peak    82 weight  0.11000E+01 volume  0.18913E-02 ppm1      7.255 ppm2      0.554 CV     1
 ASSI {   83}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 3    and name HA  ))
      3.200     1.300     1.300 peak    83 weight  0.11000E+01 volume  0.48645E-02 ppm1      7.253 ppm2      4.604 CV     1
 ASSI {   84}
   (( segid "    " and resid 3    and name HZ  ))
   (  segid "    " and resid 4    and name HG2%)
      3.700     1.700     1.700 peak    84 weight  0.11000E+01 volume  0.10287E-02 ppm1      7.224 ppm2      0.555 CV     1
 ASSI {   87}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HA  ))
      2.500     0.800     0.800 peak    87 weight  0.11000E+01 volume  0.51075E-02 ppm1      8.090 ppm2      4.972 CV     1
 ASSI {   99}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 14   and name HN  ))
      2.700     0.900     0.900 peak    99 weight  0.11000E+01 volume  0.23196E-02 ppm1      8.467 ppm2      8.094 CV     1
 ASSI {  102}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 20   and name HA  ))
      2.700     0.900     0.900 peak   102 weight  0.11000E+01 volume  0.31834E-02 ppm1      8.299 ppm2      6.803 CV     1
 ASSI {  105}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 15   and name HN  ))
      4.200     2.200     1.800 peak   105 weight  0.11000E+01 volume  0.65219E-03 ppm1      8.283 ppm2      8.657 CV     1
 ASSI {  107}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 15   and name HN  ))
      5.300     3.500     0.700 peak   107 weight  0.11000E+01 volume  0.77735E-03 ppm1      8.037 ppm2      8.655 CV     1
 ASSI {  111}
   (( segid "    " and resid 1    and name HB1 ))
   (( segid "    " and resid 1    and name HA  ))
      3.100     1.200     1.200 peak   111 weight  0.11000E+01 volume  0.37481E-02 ppm1      3.077 ppm2      4.882 CV     1
 ASSI {  116}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 19   and name HA  ))
      2.900     1.100     1.100 peak   116 weight  0.11000E+01 volume  0.97579E-02 ppm1      3.000 ppm2      3.905 CV     1
 ASSI {  119}
   (( segid "    " and resid 3    and name HB2 ))
   (( segid "    " and resid 3    and name HA  ))
      2.200     0.600     0.600 peak   119 weight  0.11000E+01 volume  0.88905E-02 ppm1      2.966 ppm2      4.603 CV     1
 ASSI {  121}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 4    and name HA  ))
      4.400     2.400     1.600 peak   121 weight  0.11000E+01 volume  0.80347E-03 ppm1      2.871 ppm2      4.443 CV     1
 ASSI {  123}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 15   and name HB  ))
      4.000     2.000     2.000 peak   123 weight  0.11000E+01 volume  0.80519E-03 ppm1      2.871 ppm2      3.662 CV     1
 ASSI {  124}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 4    and name HB  ))
      2.600     0.800     0.800 peak   124 weight  0.11000E+01 volume  0.57582E-02 ppm1      2.870 ppm2      3.423 CV     1
 ASSI {  125}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 4    and name HA  ))
      4.100     2.100     1.900 peak   125 weight  0.11000E+01 volume  0.66973E-03 ppm1      2.798 ppm2      4.443 CV     1
 ASSI {  126}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 12   and name HA  ))
      2.100     0.600     0.600 peak   126 weight  0.11000E+01 volume  0.63443E-02 ppm1      2.794 ppm2      4.189 CV     1
 ASSI {  127}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 15   and name HB  ))
      3.200     1.300     1.300 peak   127 weight  0.11000E+01 volume  0.27793E-02 ppm1      2.795 ppm2      3.662 CV     1
 ASSI {  129}
   (( segid "    " and resid 1    and name HB2 ))
   (( segid "    " and resid 1    and name HA  ))
      2.800     1.000     1.000 peak   129 weight  0.11000E+01 volume  0.34615E-02 ppm1      2.611 ppm2      4.880 CV     1
 ASSI {  131}
   (( segid "    " and resid 17   and name HB1 ))
   (( segid "    " and resid 17   and name HA  ))
      2.900     1.100     1.100 peak   131 weight  0.11000E+01 volume  0.46301E-02 ppm1      2.317 ppm2      4.245 CV     1
 ASSI {  134}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 6    and name HA  ))
      2.500     0.800     0.800 peak   134 weight  0.11000E+01 volume  0.50762E-02 ppm1      2.165 ppm2      4.348 CV     1
 ASSI {  135}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 6    and name HD2 ))
      3.700     1.700     1.700 peak   135 weight  0.11000E+01 volume  0.22052E-02 ppm1      2.168 ppm2      3.661 CV     1
 OR {  135}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 6    and name HD1 ))
 ASSI {  137}
   (( segid "    " and resid 11   and name HB  ))
   (( segid "    " and resid 11   and name HA  ))
      3.000     1.100     1.100 peak   137 weight  0.11000E+01 volume  0.23980E-02 ppm1      2.033 ppm2      4.128 CV     1
 ASSI {  140}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 7    and name HA1 ))
      6.000     4.700     0.000 peak   140 weight  0.11000E+01 volume  0.45727E-03 ppm1      1.910 ppm2      3.993 CV     1
 ASSI {  142}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HA  ))
      4.700     2.800     1.300 peak   142 weight  0.11000E+01 volume  0.69998E-03 ppm1      1.787 ppm2      4.346 CV     1
 ASSI {  143}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 12   and name HA  ))
      4.300     2.300     1.700 peak   143 weight  0.11000E+01 volume  0.10459E-02 ppm1      1.789 ppm2      4.188 CV     1
 ASSI {  145}
   (( segid "    " and resid 14   and name HB1 ))
   (( segid "    " and resid 14   and name HA  ))
      2.900     1.000     1.000 peak   145 weight  0.11000E+01 volume  0.24554E-02 ppm1      1.717 ppm2      4.970 CV     1
 ASSI {  148}
   (( segid "    " and resid 5    and name HG  ))
   (( segid "    " and resid 6    and name HD1 ))
      4.300     2.300     1.700 peak   148 weight  0.11000E+01 volume  0.70926E-03 ppm1      1.572 ppm2      3.661 CV     1
 OR {  148}
   (( segid "    " and resid 5    and name HG  ))
   (( segid "    " and resid 6    and name HD2 ))
 ASSI {  149}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 2    and name HB  ))
      2.300     0.700     0.700 peak   149 weight  0.11000E+01 volume  0.94332E-02 ppm1      1.486 ppm2      3.431 CV     1
 ASSI {  150}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 2    and name HA  ))
      2.600     0.800     0.800 peak   150 weight  0.11000E+01 volume  0.71546E-02 ppm1      1.478 ppm2      4.341 CV     1
 ASSI {  151}
   (( segid "    " and resid 14   and name HB2 ))
   (( segid "    " and resid 14   and name HA  ))
      2.900     1.100     1.100 peak   151 weight  0.11000E+01 volume  0.47521E-02 ppm1      1.470 ppm2      4.969 CV     1
 ASSI {  153}
   (( segid "    " and resid 5    and name HB1 ))
   (( segid "    " and resid 6    and name HD1 ))
      3.800     1.800     1.800 peak   153 weight  0.11000E+01 volume  0.26222E-02 ppm1      1.439 ppm2      3.662 CV     1
 OR {  153}
   (( segid "    " and resid 5    and name HB1 ))
   (( segid "    " and resid 6    and name HD2 ))
 ASSI {  155}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 15   and name HA  ))
      2.500     0.800     0.800 peak   155 weight  0.11000E+01 volume  0.82924E-02 ppm1      1.382 ppm2      5.004 CV     1
 ASSI {  160}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 19   and name HA  ))
      3.300     1.300     1.300 peak   160 weight  0.11000E+01 volume  0.16396E-02 ppm1      1.257 ppm2      3.915 CV     1
 OR {  160}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 19   and name HA  ))
 OR {  160}
   (( segid "    " and resid 19   and name HG11))
   (( segid "    " and resid 19   and name HA  ))
 ASSI {  161}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HA  ))
      3.200     1.300     1.300 peak   161 weight  0.11000E+01 volume  0.35708E-02 ppm1      0.951 ppm2      4.971 CV     1
 ASSI {  162}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 17   and name HA  ))
      4.300     2.300     1.700 peak   162 weight  0.11000E+01 volume  0.11064E-02 ppm1      0.930 ppm2      4.235 CV     1
 OR {  162}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 17   and name HA  ))
 ASSI {  163}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HA  ))
      3.100     1.200     1.200 peak   163 weight  0.11000E+01 volume  0.27896E-02 ppm1      0.922 ppm2      4.971 CV     1
 ASSI {  164}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 10   and name HA1 ))
      4.600     2.600     1.400 peak   164 weight  0.11000E+01 volume  0.53152E-03 ppm1      0.922 ppm2      4.000 CV     1
 OR {  164}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 10   and name HA2 ))
 OR {  164}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 10   and name HA1 ))
 ASSI {  166}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 12   and name HA  ))
      4.700     2.800     1.300 peak   166 weight  0.11000E+01 volume  0.54321E-03 ppm1      0.911 ppm2      4.186 CV     1
 OR {  166}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 12   and name HA  ))
 ASSI {  169}
   (( segid "    " and resid 5    and name HG  ))
   (( segid "    " and resid 5    and name HA  ))
      3.000     1.100     1.100 peak   169 weight  0.11000E+01 volume  0.52601E-02 ppm1      0.869 ppm2      4.841 CV     1
 ASSI {  174}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 4    and name HA  ))
      2.400     0.700     0.700 peak   174 weight  0.11000E+01 volume  0.71030E-02 ppm1      0.556 ppm2      4.441 CV     1
 ASSI {  177}
   (( segid "    " and resid 19   and name HA  ))
   (( segid "    " and resid 13   and name HA  ))
      4.100     2.100     1.900 peak   177 weight  0.11000E+01 volume  0.49466E-02 ppm1      3.902 ppm2      4.719 CV     1
 ASSI {  179}
   (( segid "    " and resid 15   and name HB  ))
   (( segid "    " and resid 15   and name HA  ))
      2.500     0.800     0.800 peak   179 weight  0.11000E+01 volume  0.64120E-02 ppm1      3.654 ppm2      5.006 CV     1
 ASSI {  182}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 12   and name HA  ))
      4.000     2.000     2.000 peak   182 weight  0.10000E+01 volume  0.85332E-03 ppm1      3.661 ppm2      4.191 CV     1
 OR {  182}
   (( segid "    " and resid 6    and name HD2 ))
   (( segid "    " and resid 12   and name HA  ))
 ASSI {  183}
   (( segid "    " and resid 4    and name HB  ))
   (( segid "    " and resid 4    and name HA  ))
      2.400     0.700     0.700 peak   183 weight  0.11000E+01 volume  0.80405E-02 ppm1      3.424 ppm2      4.441 CV     1
 ASSI {  184}
   (( segid "    " and resid 2    and name HB  ))
   (( segid "    " and resid 2    and name HA  ))
      2.400     0.700     0.700 peak   184 weight  0.11000E+01 volume  0.79982E-02 ppm1      3.434 ppm2      4.342 CV     1
 ASSI {  189}
   (( segid "    " and resid 8    and name HA1 ))
   (( segid "    " and resid 8    and name HA2 ))
      2.000     0.500     0.500 peak   189 weight  0.11000E+01 volume  0.10709E-01 ppm1      3.852 ppm2      3.994 CV     1
 ASSI {  190}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 18   and name HB1 ))
      1.300     0.200     0.900 peak   190 weight  0.11000E+01 volume  0.52125E-01 ppm1      2.989 ppm2      3.252 CV     1
 ASSI {  191}
   (( segid "    " and resid 3    and name HB2 ))
   (( segid "    " and resid 3    and name HB1 ))
      1.500     0.300     0.700 peak   191 weight  0.11000E+01 volume  0.45245E-01 ppm1      2.967 ppm2      3.145 CV     1
 ASSI {  195}
   (( segid "    " and resid 17   and name HB2 ))
   (( segid "    " and resid 17   and name HG1 ))
      2.100     0.600     0.600 peak   195 weight  0.11000E+01 volume  0.25856E-01 ppm1      1.964 ppm2      2.225 CV     1
 OR {  195}
   (( segid "    " and resid 17   and name HB2 ))
   (( segid "    " and resid 17   and name HG2 ))
 ASSI {  197}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 6    and name HB2 ))
      1.500     0.300     0.700 peak   197 weight  0.11000E+01 volume  0.36579E-01 ppm1      1.911 ppm2      2.164 CV     1
 ASSI {  199}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 1    and name HB1 ))
      2.600     0.800     0.800 peak   199 weight  0.11000E+01 volume  0.63274E-02 ppm1      1.478 ppm2      3.056 CV     1
 ASSI {  200}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 1    and name HB2 ))
      3.900     1.900     1.900 peak   200 weight  0.11000E+01 volume  0.11875E-02 ppm1      1.478 ppm2      2.601 CV     1
 ASSI {  201}
   (( segid "    " and resid 14   and name HB2 ))
   (( segid "    " and resid 11   and name HB  ))
      3.600     1.700     1.700 peak   201 weight  0.11000E+01 volume  0.14430E-02 ppm1      1.474 ppm2      2.031 CV     1
 ASSI {  204}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 11   and name HB  ))
      2.100     0.500     0.500 peak   204 weight  0.11000E+01 volume  0.15482E-01 ppm1      0.921 ppm2      2.031 CV     1
 ASSI {  206}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 11   and name HB  ))
      2.200     0.600     0.600 peak   206 weight  0.11000E+01 volume  0.12908E-01 ppm1      0.898 ppm2      2.031 CV     1
 ASSI {  207}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HB1 ))
      4.300     2.300     1.700 peak   207 weight  0.11000E+01 volume  0.10307E-02 ppm1      0.558 ppm2      2.794 CV     1
 ASSI {  208}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HB2 ))
      4.100     2.100     1.900 peak   208 weight  0.11000E+01 volume  0.11710E-02 ppm1      0.556 ppm2      2.870 CV     1
 ASSI {  209}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HG2 ))
      1.500     0.300     0.700 peak   209 weight  0.11000E+01 volume  0.32633E-01 ppm1      1.790 ppm2      1.910 CV     1
 ASSI {  210}
   (( segid "    " and resid 14   and name HB1 ))
   (( segid "    " and resid 11   and name HB  ))
      3.600     1.700     1.700 peak   210 weight  0.11000E+01 volume  0.14220E-02 ppm1      1.719 ppm2      2.032 CV     1
 ASSI {  211}
   (( segid "    " and resid 14   and name HB2 ))
   (( segid "    " and resid 14   and name HB1 ))
      1.600     0.300     0.600 peak   211 weight  0.11000E+01 volume  0.35205E-01 ppm1      1.472 ppm2      1.714 CV     1
 ASSI {  212}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 14   and name HB1 ))
      4.000     2.000     2.000 peak   212 weight  0.11000E+01 volume  0.12480E-02 ppm1      1.384 ppm2      1.715 CV     1
 ASSI {  213}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 19   and name HG11))
      1.800     0.400     0.400 peak   213 weight  0.11000E+01 volume  0.15564E-01 ppm1      1.248 ppm2      1.630 CV     1
 ASSI {  214}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HB1 ))
      3.000     1.100     1.100 peak   214 weight  0.11000E+01 volume  0.32757E-02 ppm1      0.922 ppm2      1.715 CV     1
 OR {  214}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HB1 ))
 ASSI {  215}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 19   and name HG11))
      2.600     0.800     0.800 peak   215 weight  0.11000E+01 volume  0.81768E-02 ppm1      0.909 ppm2      1.624 CV     1
 ASSI {  216}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 5    and name HB2 ))
      2.700     0.900     0.900 peak   216 weight  0.11000E+01 volume  0.48659E-02 ppm1      0.861 ppm2      1.572 CV     1
 OR {  216}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 5    and name HB2 ))
 ASSI {  217}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 5    and name HB1 ))
      2.200     0.600     0.600 peak   217 weight  0.11000E+01 volume  0.16970E-01 ppm1      0.854 ppm2      1.432 CV     1
 OR {  217}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 5    and name HB1 ))
 ASSI {  219}
   (  segid "    " and resid 4    and name HG2%)
   (  segid "    " and resid 13   and name HG2%)
      3.900     1.900     1.900 peak   219 weight  0.11000E+01 volume  0.21182E-02 ppm1      0.555 ppm2      1.331 CV     1
 ASSI {  221}
   (( segid "    " and resid 17   and name HG2 ))
   (( segid "    " and resid 17   and name HB1 ))
      1.900     0.500     0.500 peak   221 weight  0.11000E+01 volume  0.35581E-01 ppm1      2.229 ppm2      2.313 CV     1
 OR {  221}
   (( segid "    " and resid 17   and name HG1 ))
   (( segid "    " and resid 17   and name HB1 ))
 ASSI {  222}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HA  ))
      3.200     1.300     1.300 peak   222 weight  0.11000E+01 volume  0.12349E-02 ppm1      8.344 ppm2      4.792 CV     1
 ASSI {  223}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      3.700     1.700     1.700 peak   223 weight  0.11000E+01 volume  0.40500E-03 ppm1      8.654 ppm2      3.664 CV     1
 ASSI {  224}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 4    and name HB  ))
      4.500     2.500     1.500 peak   224 weight  0.11000E+01 volume  0.34208E-03 ppm1      8.766 ppm2      3.421 CV     1
 ASSI {  225}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      4.100     2.100     1.900 peak   225 weight  0.11000E+01 volume  0.54459E-03 ppm1      8.471 ppm2      2.867 CV     1
 ASSI {  227}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 12   and name HB1 ))
      4.700     2.700     1.300 peak   227 weight  0.11000E+01 volume  0.29669E-03 ppm1      8.207 ppm2      2.787 CV     1
 ASSI {  229}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 2    and name HB  ))
      4.700     2.800     1.300 peak   229 weight  0.11000E+01 volume  0.37028E-03 ppm1      8.004 ppm2      3.434 CV     1
 ASSI {  230}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 6    and name HG2 ))
      4.100     2.100     1.900 peak   230 weight  0.10000E+01 volume  0.57587E-03 ppm1      8.036 ppm2      1.911 CV     1
 ASSI {  231}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 11   and name HB  ))
      4.100     2.100     1.900 peak   231 weight  0.11000E+01 volume  0.37338E-03 ppm1      8.095 ppm2      2.027 CV     1
! ASSI {  233}
!   (( segid "    " and resid 11   and name HN  ))
!   (( segid "    " and resid 14   and name HB1 ))
!      4.700     2.700     1.300 peak   233 weight  0.11000E+01 volume  0.39950E-03 ppm1      8.384 ppm2      1.716 CV     1
 ASSI {  237}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 6    and name HG1 ))
      5.000     3.100     1.000 peak   237 weight  0.10000E+01 volume  0.34827E-03 ppm1      8.769 ppm2      1.799 CV     1
 ASSI {  242}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 16   and name HB1 ))
      4.300     2.300     1.700 peak   242 weight  0.11000E+01 volume  0.48510E-03 ppm1      8.824 ppm2      5.640 CV     1
 ASSI {  249}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 4    and name HA  ))
      4.800     2.900     1.200 peak   249 weight  0.11000E+01 volume  0.34552E-03 ppm1      7.255 ppm2      4.440 CV     1
 ASSI {  255}
   (( segid "    " and resid 15   and name HB  ))
   (( segid "    " and resid 16   and name HB2 ))
      4.700     2.800     1.300 peak   255 weight  0.11000E+01 volume  0.58172E-03 ppm1      3.651 ppm2      5.237 CV     1
 ASSI {  256}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 16   and name HB2 ))
      4.400     2.400     1.600 peak   256 weight  0.11000E+01 volume  0.11782E-02 ppm1      1.381 ppm2      5.517 CV     1
 ASSI {  259}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 12   and name HB2 ))
      4.600     2.700     1.400 peak   259 weight  0.11000E+01 volume  0.43456E-03 ppm1      1.334 ppm2      2.875 CV     1
 ASSI {  262}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HA  ))
      3.800     1.800     1.800 peak   262 weight  0.11000E+01 volume  0.58688E-03 ppm1      0.559 ppm2      4.186 CV     1
 ASSI {  263}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 3    and name HA  ))
      4.700     2.800     1.300 peak   263 weight  0.11000E+01 volume  0.46896E-03 ppm1      0.559 ppm2      4.607 CV     1
 ASSI {  264}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 4    and name HA  ))
      5.000     3.100     1.000 peak   264 weight  0.11000E+01 volume  0.45451E-03 ppm1      0.868 ppm2      4.450 CV     1
 OR {  264}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 4    and name HA  ))
 ASSI {  265}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 12   and name HA  ))
      4.700     2.800     1.300 peak   265 weight  0.11000E+01 volume  0.50746E-03 ppm1      1.334 ppm2      4.189 CV     1
 ASSI {  266}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 11   and name HA  ))
      5.600     3.900     0.400 peak   266 weight  0.11000E+01 volume  0.30633E-03 ppm1      2.166 ppm2      4.126 CV     1
 ASSI {  269}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 12   and name HB2 ))
      1.300     0.200     0.900 peak   269 weight  0.11000E+01 volume  0.55737E-01 ppm1      2.795 ppm2      2.867 CV     1
 ASSI {  272}
   (( segid "    " and resid 16   and name HB1 ))
   (( segid "    " and resid 16   and name HB2 ))
      1.800     0.400     0.400 peak   272 weight  0.11000E+01 volume  0.30471E-01 ppm1      5.640 ppm2      5.237 CV     1
 ASSI {  276}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 1    and name HB1 ))
      4.400     2.400     1.600 peak   276 weight  0.10000E+01 volume  0.32077E-03 ppm1      8.008 ppm2      3.064 CV     1
 ASSI {  277}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      5.200     3.400     0.800 peak   277 weight  0.11000E+01 volume  0.33726E-03 ppm1      8.207 ppm2      2.867 CV     1
 ASSI {  278}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HG1 ))
      5.200     3.400     0.800 peak   278 weight  0.11000E+01 volume  0.22038E-03 ppm1      8.327 ppm2      2.234 CV     1
 OR {  278}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HG2 ))
 ASSI {  279}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HB2 ))
      2.900     1.100     1.100 peak   279 weight  0.11000E+01 volume  0.55446E-02 ppm1      1.788 ppm2      2.163 CV     1
 ASSI {    3}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HB2 ))
      2.600     0.900     0.900 peak     3 weight  0.11000E+01 volume  0.89476E-03 ppm1      8.846 ppm2      1.914 CV     1
 ASSI {    8}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      2.500     0.800     0.800 peak     8 weight  0.11000E+01 volume  0.22010E-02 ppm1      8.771 ppm2      4.190 CV     1
 ASSI {    9}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 11   and name HA  ))
      2.000     0.500     0.500 peak     9 weight  0.11000E+01 volume  0.10506E-01 ppm1      8.770 ppm2      4.129 CV     1
 ASSI {   11}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      3.000     1.100     1.100 peak    11 weight  0.11000E+01 volume  0.38203E-02 ppm1      8.769 ppm2      2.868 CV     1
 ASSI {   12}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HB1 ))
      1.900     0.400     0.400 peak    12 weight  0.11000E+01 volume  0.52519E-02 ppm1      8.770 ppm2      2.793 CV     1
 ASSI {   14}
   (( segid "    " and resid 12   and name HN  ))
   (  segid "    " and resid 11   and name HG1%)
      2.600     0.800     0.800 peak    14 weight  0.11000E+01 volume  0.24969E-02 ppm1      8.770 ppm2      0.899 CV     1
 OR {   14}
   (( segid "    " and resid 12   and name HN  ))
   (  segid "    " and resid 11   and name HG2%)
 ASSI {   21}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 2    and name HB  ))
      2.000     0.500     0.500 peak    21 weight  0.11000E+01 volume  0.67799E-02 ppm1      8.574 ppm2      3.434 CV     1
 ASSI {   22}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HB1 ))
!      2.300     0.600     0.600 peak    22 weight  0.11000E+01 volume  0.44988E-02 ppm1      8.574 ppm2      3.149 CV     1
!set the same as 3.hn/3.hb2
      3.600     1.600     1.600 peak    22 weight  0.11000E+01 volume  0.44988E-02 ppm1      8.574 ppm2      3.149 CV     1
 ASSI {   25}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HB1 ))
      4.700     2.800     1.300 peak    25 weight  0.11000E+01 volume  0.71638E-03 ppm1      8.469 ppm2      2.792 CV     1
 ASSI {   26}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      2.000     0.500     0.500 peak    26 weight  0.11000E+01 volume  0.77142E-02 ppm1      8.467 ppm2      4.190 CV     1
 ASSI {   29}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 10   and name HA2 ))
      2.600     0.800     0.800 peak    29 weight  0.11000E+01 volume  0.62059E-02 ppm1      8.387 ppm2      3.999 CV     1
 OR {   29}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 10   and name HA1 ))
 ASSI {   32}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HA  ))
      3.800     1.800     1.800 peak    32 weight  0.11000E+01 volume  0.11615E-02 ppm1      8.337 ppm2      4.247 CV     1
 ASSI {   33}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      2.800     1.000     1.000 peak    33 weight  0.11000E+01 volume  0.10907E-02 ppm1      8.337 ppm2      2.992 CV     1
 ASSI {   34}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HB1 ))
      3.800     1.800     1.800 peak    34 weight  0.11000E+01 volume  0.67087E-03 ppm1      8.336 ppm2      2.313 CV     1
 ASSI {   35}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      3.400     1.400     1.400 peak    35 weight  0.11000E+01 volume  0.34433E-02 ppm1      8.331 ppm2      3.252 CV     1
 ASSI {   36}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HB2 ))
      4.700     2.700     1.300 peak    36 weight  0.11000E+01 volume  0.69191E-03 ppm1      8.327 ppm2      1.961 CV     1
 ASSI {   38}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      5.100     3.200     0.900 peak    38 weight  0.11000E+01 volume  0.75163E-03 ppm1      8.294 ppm2      3.251 CV     1
 ASSI {   39}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HB  ))
      2.800     1.000     1.000 peak    39 weight  0.11000E+01 volume  0.30932E-02 ppm1      8.292 ppm2      2.112 CV     1
 ASSI {   46}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 5    and name HD2%)
      3.500     1.600     1.600 peak    46 weight  0.11000E+01 volume  0.11144E-02 ppm1      8.212 ppm2      0.866 CV     1
 OR {   46}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 5    and name HD1%)
 ASSI {   47}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HG  ))
      2.700     0.900     0.900 peak    47 weight  0.11000E+01 volume  0.40516E-02 ppm1      8.210 ppm2      1.573 CV     1
 ASSI {   50}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 4    and name HA  ))
      2.500     0.800     0.800 peak    50 weight  0.11000E+01 volume  0.37433E-02 ppm1      8.205 ppm2      4.441 CV     1
 ASSI {   58}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      2.700     0.900     0.900 peak    58 weight  0.11000E+01 volume  0.28481E-02 ppm1      8.089 ppm2      1.472 CV     1
 ASSI {   64}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      2.100     0.600     0.600 peak    64 weight  0.11000E+01 volume  0.56393E-02 ppm1      8.036 ppm2      3.252 CV     1
 ASSI {   65}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      1.700     0.400     0.500 peak    65 weight  0.11000E+01 volume  0.51022E-02 ppm1      8.037 ppm2      2.995 CV     1
 ASSI {   66}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HB  ))
      2.500     0.800     0.800 peak    66 weight  0.11000E+01 volume  0.37859E-02 ppm1      8.036 ppm2      2.111 CV     1
 ASSI {   75}
   (  segid "    " and resid 3    and name HE% )
   (( segid "    " and resid 3    and name HA  ))
      5.500     3.700     0.500 peak    75 weight  0.11000E+01 volume  0.97682E-03 ppm1      7.303 ppm2      4.605 CV     1
 ASSI {   77}
   (  segid "    " and resid 3    and name HE% )
   (  segid "    " and resid 4    and name HG2%)
      3.100     1.200     1.200 peak    77 weight  0.11000E+01 volume  0.21968E-02 ppm1      7.308 ppm2      0.553 CV     1
 ASSI {   85}
   (( segid "    " and resid 3    and name HZ  ))
   (  segid "    " and resid 13   and name HG2%)
      4.300     2.300     1.700 peak    85 weight  0.11000E+01 volume  0.11015E-02 ppm1      7.219 ppm2      1.330 CV     1
 ASSI {   88}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 13   and name HA  ))
      2.300     0.700     0.700 peak    88 weight  0.11000E+01 volume  0.16738E-02 ppm1      8.090 ppm2      4.720 CV     1
 ASSI {   89}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 13   and name HA  ))
      2.600     0.800     0.800 peak    89 weight  0.11000E+01 volume  0.17864E-02 ppm1      8.459 ppm2      4.721 CV     1
 ASSI {   91}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 16   and name HB1 ))
      3.700     1.700     1.700 peak    91 weight  0.11000E+01 volume  0.89844E-03 ppm1      6.803 ppm2      5.640 CV     1
 ASSI {   93}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 15   and name HB  ))
      4.200     2.200     1.800 peak    93 weight  0.11000E+01 volume  0.88897E-03 ppm1      6.803 ppm2      3.655 CV     1
 ASSI {   95}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 16   and name HB2 ))
      2.300     0.700     0.700 peak    95 weight  0.11000E+01 volume  0.15880E-02 ppm1      6.798 ppm2      5.236 CV     1
 ASSI {   96}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 18   and name HN  ))
      2.100     0.500     0.500 peak    96 weight  0.11000E+01 volume  0.31170E-02 ppm1      8.824 ppm2      8.338 CV     1
 ASSI {  101}
   (( segid "    " and resid 4    and name HN  ))
   (  segid "    " and resid 3    and name HD% )
      3.200     1.300     1.300 peak   101 weight  0.11000E+01 volume  0.94422E-03 ppm1      8.208 ppm2      7.256 CV     1
 ASSI {  108}
   (( segid "    " and resid 3    and name HB1 ))
   (( segid "    " and resid 3    and name HA  ))
      2.900     1.000     1.000 peak   108 weight  0.11000E+01 volume  0.34073E-02 ppm1      3.162 ppm2      4.600 CV     1
 ASSI {  115}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 18   and name HA  ))
      2.900     1.000     1.000 peak   115 weight  0.11000E+01 volume  0.43049E-02 ppm1      3.000 ppm2      4.784 CV     1
 ASSI {  122}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 12   and name HA  ))
      2.200     0.600     0.600 peak   122 weight  0.11000E+01 volume  0.42615E-02 ppm1      2.869 ppm2      4.187 CV     1
 ASSI {  128}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 4    and name HB  ))
      2.300     0.600     0.600 peak   128 weight  0.11000E+01 volume  0.54499E-02 ppm1      2.795 ppm2      3.423 CV     1
 ASSI {  134}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 6    and name HA  ))
      2.500     0.800     0.800 peak   134 weight  0.11000E+01 volume  0.58804E-02 ppm1      2.165 ppm2      4.348 CV     1
 ASSI {  135}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 6    and name HD1 ))
      3.800     1.800     1.800 peak   135 weight  0.11000E+01 volume  0.26059E-02 ppm1      2.168 ppm2      3.661 CV     1
 OR {  135}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 6    and name HD2 ))
 ASSI {  136}
   (( segid "    " and resid 19   and name HB  ))
   (( segid "    " and resid 19   and name HA  ))
      3.400     1.400     1.400 peak   136 weight  0.11000E+01 volume  0.14670E-02 ppm1      2.117 ppm2      3.910 CV     1
 ASSI {  138}
   (( segid "    " and resid 17   and name HB2 ))
   (( segid "    " and resid 17   and name HA  ))
      3.000     1.100     1.100 peak   138 weight  0.11000E+01 volume  0.26954E-02 ppm1      1.966 ppm2      4.242 CV     1
 ASSI {  144}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HD1 ))
      2.300     0.600     0.600 peak   144 weight  0.11000E+01 volume  0.68047E-02 ppm1      1.790 ppm2      3.661 CV     1
 OR {  144}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HD2 ))
 ASSI {  152}
   (( segid "    " and resid 5    and name HB1 ))
   (( segid "    " and resid 5    and name HA  ))
      2.500     0.800     0.800 peak   152 weight  0.11000E+01 volume  0.49894E-02 ppm1      1.438 ppm2      4.841 CV     1
 ASSI {  154}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 15   and name HB  ))
      2.200     0.600     0.600 peak   154 weight  0.11000E+01 volume  0.13667E-01 ppm1      1.382 ppm2      3.655 CV     1
 ASSI {  159}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 13   and name HB  ))
      2.300     0.700     0.700 peak   159 weight  0.11000E+01 volume  0.12500E-01 ppm1      1.328 ppm2      3.904 CV     1
 ASSI {  165}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 11   and name HA  ))
      2.300     0.700     0.700 peak   165 weight  0.11000E+01 volume  0.72673E-02 ppm1      0.914 ppm2      4.129 CV     1
 OR {  165}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 11   and name HA  ))
 ASSI {  173}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 4    and name HB  ))
      2.400     0.700     0.700 peak   173 weight  0.11000E+01 volume  0.80889E-02 ppm1      0.558 ppm2      3.421 CV     1
 ASSI {  185}
   (( segid "    " and resid 4    and name HB  ))
   (( segid "    " and resid 12   and name HA  ))
      2.900     1.100     1.100 peak   185 weight  0.11000E+01 volume  0.11618E-02 ppm1      3.427 ppm2      4.191 CV     1
 ASSI {  186}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 18   and name HA  ))
      2.900     1.100     1.100 peak   186 weight  0.11000E+01 volume  0.18797E-02 ppm1      3.254 ppm2      4.782 CV     1
 ASSI {  187}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 19   and name HA  ))
      3.400     1.400     1.400 peak   187 weight  0.11000E+01 volume  0.40709E-02 ppm1      3.253 ppm2      3.905 CV     1
 ASSI {  188}
   (( segid "    " and resid 9    and name HA1 ))
   (( segid "    " and resid 9    and name HA2 ))
      1.800     0.400     0.400 peak   188 weight  0.11000E+01 volume  0.15476E-01 ppm1      3.862 ppm2      4.085 CV     1
 ASSI {  192}
   (( segid "    " and resid 1    and name HB2 ))
   (( segid "    " and resid 1    and name HB1 ))
      1.600     0.300     0.600 peak   192 weight  0.11000E+01 volume  0.27203E-01 ppm1      2.609 ppm2      3.056 CV     1
 ASSI {  196}
   (( segid "    " and resid 17   and name HB2 ))
   (( segid "    " and resid 17   and name HB1 ))
      1.800     0.400     0.400 peak   196 weight  0.11000E+01 volume  0.98463E-02 ppm1      1.957 ppm2      2.313 CV     1
 ASSI {  202}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 18   and name HB2 ))
      4.100     2.100     1.900 peak   202 weight  0.11000E+01 volume  0.15638E-02 ppm1      1.329 ppm2      2.993 CV     1
 OR {  202}
   (( segid "    " and resid 19   and name HG11))
   (( segid "    " and resid 18   and name HB2 ))
 OR {  202}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 18   and name HB2 ))
 ASSI {  203}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 19   and name HB  ))
      3.200     1.300     1.300 peak   203 weight  0.11000E+01 volume  0.11626E-02 ppm1      1.261 ppm2      2.104 CV     1
 ASSI {  226}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HB2 ))
      3.400     1.400     1.400 peak   226 weight  0.11000E+01 volume  0.53223E-03 ppm1      8.204 ppm2      2.967 CV     1
 ASSI {  234}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HB1 ))
      4.700     2.800     1.300 peak   234 weight  0.11000E+01 volume  0.42040E-03 ppm1      8.661 ppm2      1.723 CV     1
 ASSI {  235}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      3.900     1.900     1.900 peak   235 weight  0.10000E+01 volume  0.34279E-03 ppm1      8.654 ppm2      1.460 CV     1
 ASSI {  238}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 6    and name HG2 ))
      5.200     3.300     0.800 peak   238 weight  0.10000E+01 volume  0.33438E-03 ppm1      8.767 ppm2      1.914 CV     1
 ASSI {  240}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      5.700     4.100     0.300 peak   240 weight  0.11000E+01 volume  0.35332E-03 ppm1      8.652 ppm2      2.991 CV     1
 ASSI {  246}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 12   and name HN  ))
      5.000     3.100     1.000 peak   246 weight  0.11000E+01 volume  0.42067E-03 ppm1      8.395 ppm2      8.783 CV     1
 ASSI {  248}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 19   and name HN  ))
      3.700     1.700     1.700 peak   248 weight  0.11000E+01 volume  0.68690E-03 ppm1      8.326 ppm2      8.037 CV     1
 ASSI {  250}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 2    and name HB  ))
      4.100     2.100     1.900 peak   250 weight  0.11000E+01 volume  0.47672E-03 ppm1      7.253 ppm2      3.417 CV     1
 ASSI {  251}
   (  segid "    " and resid 3    and name HE% )
   (( segid "    " and resid 2    and name HB  ))
      3.000     1.200     1.200 peak   251 weight  0.11000E+01 volume  0.32570E-03 ppm1      7.303 ppm2      3.423 CV     1
 ASSI {  258}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 18   and name HB1 ))
      3.600     1.600     1.600 peak   258 weight  0.11000E+01 volume  0.63692E-03 ppm1      1.338 ppm2      3.254 CV     1
 ASSI {  260}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 12   and name HB1 ))
      6.000     4.500     0.000 peak   260 weight  0.11000E+01 volume  0.49775E-03 ppm1      1.339 ppm2      2.802 CV     1
 ASSI {  266}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 11   and name HA  ))
      5.600     3.900     0.400 peak   266 weight  0.11000E+01 volume  0.59431E-03 ppm1      2.166 ppm2      4.126 CV     1
 ASSI {  270}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 3    and name HA  ))
      5.900     4.400     0.100 peak   270 weight  0.11000E+01 volume  0.50143E-03 ppm1      1.488 ppm2      4.612 CV     1
 ASSI {  271}
   (( segid "    " and resid 4    and name HB  ))
   (( segid "    " and resid 3    and name HA  ))
      5.700     4.100     0.300 peak   271 weight  0.11000E+01 volume  0.41884E-03 ppm1      3.433 ppm2      4.601 CV     1
 ASSI {  279}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HB1 ))
      2.900     1.100     1.100 peak   279 weight  0.11000E+01 volume  0.50908E-02 ppm1      1.788 ppm2      2.163 CV     1


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    CYS   1          1H        CYS   1  10.494   2.180   0.055
    2   2H    CYS   1          2H        CYS   1   9.923   2.750   1.547
    3   3H    CYS   1          3H        CYS   1  11.357   3.377   0.892
    4    HA   CYS   1           HA       CYS   1   8.682   3.666  -0.340
    5   1HB   CYS   1          1HB       CYS   1   9.427   4.850   1.949
    6   2HB   CYS   1          2HB       CYS   1  10.195   5.954   0.816
    7   1HN   ABA   2          1HN       ABA   2  10.234   5.400  -3.069
    8    HA   ABA   2           HA       ABA   2   8.055   5.923  -3.168
    9   2HB   ABA   2          2HB       ABA   2   7.048   6.023  -0.601
   10   1HG   ABA   2          1HG       ABA   2   6.738   8.121  -1.253
   11   2HG   ABA   2          2HG       ABA   2   7.703   7.760  -2.684
   12   3HG   ABA   2          3HG       ABA   2   8.473   8.429  -1.246
   13    H    PHE   3           H        PHE   3   6.101   5.032  -0.989
   14    HA   PHE   3           HA       PHE   3   5.948   2.179  -1.453
   15   1HB   PHE   3          1HB       PHE   3   3.754   2.475  -0.131
   16   2HB   PHE   3          2HB       PHE   3   5.270   2.715   0.718
   17    HD1  PHE   3           HD1      PHE   3   4.932   4.250   2.372
   18    HD2  PHE   3           HD2      PHE   3   3.272   4.995  -1.477
   19    HE1  PHE   3           HE1      PHE   3   4.171   6.461   3.131
   20    HE2  PHE   3           HE2      PHE   3   2.515   7.210  -0.723
   21    HZ   PHE   3           HZ       PHE   3   2.962   7.942   1.584
   22   1HN   ABA   4          1HN       ABA   4   3.121   1.966  -1.650
   23    HA   ABA   4           HA       ABA   4   2.633   3.088  -4.323
   24   2HB   ABA   4          2HB       ABA   4   0.984   3.042  -1.939
   25   1HG   ABA   4          1HG       ABA   4  -0.132   4.817  -3.002
   26   2HG   ABA   4          2HG       ABA   4   0.334   4.257  -4.609
   27   3HG   ABA   4          3HG       ABA   4   1.546   4.945  -3.528
   28    H    LEU   5           H        LEU   5   3.797   1.274  -5.176
   29    HA   LEU   5           HA       LEU   5   2.394  -1.298  -4.921
   30   1HB   LEU   5          1HB       LEU   5   3.882  -0.250  -7.336
   31   2HB   LEU   5          2HB       LEU   5   3.185  -1.852  -7.194
   32    HG   LEU   5           HG       LEU   5   0.969  -0.488  -6.778
   33   1HD1  LEU   5          1HD1      LEU   5   2.164   1.408  -8.719
   34   2HD1  LEU   5          2HD1      LEU   5   2.505   1.653  -7.005
   35   3HD1  LEU   5          3HD1      LEU   5   0.837   1.636  -7.578
   36   1HD2  LEU   5          1HD2      LEU   5   0.606  -1.708  -8.607
   37   2HD2  LEU   5          2HD2      LEU   5   2.287  -1.573  -9.121
   38   3HD2  LEU   5          3HD2      LEU   5   1.135  -0.305  -9.534
   39    HA   PRO   6           HA       PRO   6   6.687  -1.823  -3.488
   40   1HB   PRO   6          1HB       PRO   6   6.184  -2.601  -0.988
   41   2HB   PRO   6          2HB       PRO   6   5.968  -0.916  -1.473
   42   1HG   PRO   6          1HG       PRO   6   3.929  -3.012  -0.954
   43   2HG   PRO   6          2HG       PRO   6   3.830  -1.260  -0.716
   44   1HD   PRO   6          1HD       PRO   6   2.843  -2.758  -2.922
   45   2HD   PRO   6          2HD       PRO   6   2.885  -0.993  -2.755
   46    H    GLY   7           H        GLY   7   7.197  -3.888  -1.642
   47   1HA   GLY   7          1HA       GLY   7   6.030  -6.362  -2.327
   48   2HA   GLY   7          2HA       GLY   7   7.464  -6.106  -3.313
   49    H    GLY   8           H        GLY   8   6.242  -6.673  -0.105
   50   1HA   GLY   8          1HA       GLY   8   8.665  -7.933   0.691
   51   2HA   GLY   8          2HA       GLY   8   8.517  -6.346   1.433
   52    H    GLY   9           H        GLY   9   7.078  -6.040   3.098
   53   1HA   GLY   9          1HA       GLY   9   5.750  -8.500   4.045
   54   2HA   GLY   9          2HA       GLY   9   6.397  -7.253   5.099
   55    H    GLY  10           H        GLY  10   5.335  -5.014   3.665
   56   1HA   GLY  10          1HA       GLY  10   2.456  -5.423   4.184
   57   2HA   GLY  10          2HA       GLY  10   3.317  -3.960   4.645
   58    H    VAL  11           H        VAL  11   1.057  -3.760   3.146
   59    HA   VAL  11           HA       VAL  11   2.104  -3.073   0.478
   60    HB   VAL  11           HB       VAL  11  -0.810  -3.622   1.059
   61   1HG1  VAL  11          1HG1      VAL  11  -0.618  -2.377  -0.919
   62   2HG1  VAL  11          2HG1      VAL  11  -0.746  -4.050  -1.467
   63   3HG1  VAL  11          3HG1      VAL  11   0.825  -3.249  -1.435
   64   1HG2  VAL  11          1HG2      VAL  11  -0.529  -5.830   0.912
   65   2HG2  VAL  11          2HG2      VAL  11   1.195  -5.540   1.132
   66   3HG2  VAL  11          3HG2      VAL  11   0.524  -5.674  -0.493
   67    H    CYS  12           H        CYS  12   1.122  -1.197  -0.499
   68    HA   CYS  12           HA       CYS  12   1.208   1.087   1.098
   69   1HB   CYS  12          1HB       CYS  12   1.799   0.876  -1.260
   70   2HB   CYS  12          2HB       CYS  12   0.120   0.623  -1.630
   71   1HN   ABA  13          1HN       ABA  13  -0.437   0.496   2.745
   72    HA   ABA  13           HA       ABA  13  -3.112   1.293   1.891
   73   2HB   ABA  13          2HB       ABA  13  -2.416   0.715   4.753
   74   1HG   ABA  13          1HG       ABA  13  -1.506   2.792   5.154
   75   2HG   ABA  13          2HG       ABA  13  -2.229   3.507   3.711
   76   3HG   ABA  13          3HG       ABA  13  -0.838   2.434   3.559
   77    H    LEU  14           H        LEU  14  -3.393  -0.492   0.736
   78    HA   LEU  14           HA       LEU  14  -3.163  -3.122   1.787
   79   1HB   LEU  14          1HB       LEU  14  -5.390  -2.396   2.667
   80   2HB   LEU  14          2HB       LEU  14  -5.917  -2.152   1.014
   81    HG   LEU  14           HG       LEU  14  -5.595  -4.567   0.572
   82   1HD1  LEU  14          1HD1      LEU  14  -4.481  -5.892   1.958
   83   2HD1  LEU  14          2HD1      LEU  14  -5.535  -5.449   3.302
   84   3HD1  LEU  14          3HD1      LEU  14  -4.110  -4.474   2.942
   85   1HD2  LEU  14          1HD2      LEU  14  -7.796  -4.262   1.011
   86   2HD2  LEU  14          2HD2      LEU  14  -7.492  -3.476   2.559
   87   3HD2  LEU  14          3HD2      LEU  14  -7.403  -5.235   2.430
   88   1HN   ABA  15          1HN       ABA  15  -3.697  -0.799  -0.621
   89    HA   ABA  15           HA       ABA  15  -3.435  -2.779  -2.782
   90   2HB   ABA  15          2HB       ABA  15  -2.459   0.048  -3.105
   91   1HG   ABA  15          1HG       ABA  15  -1.961  -2.618  -4.352
   92   2HG   ABA  15          2HG       ABA  15  -0.679  -1.405  -4.399
   93   3HG   ABA  15          3HG       ABA  15  -2.254  -1.053  -5.115
   94   1HN   DHA  16          1HN       DHA  16  -4.410   0.485  -2.013
   95   2HB   DHA  16          2HB       DHA  16  -5.555   0.684  -5.126
   96   3HB   DHA  16          3HB       DHA  16  -7.138   1.599  -4.760
   97    H    GLU  17           H        GLU  17  -6.506  -0.135  -0.876
   98    HA   GLU  17           HA       GLU  17  -8.931   1.372  -0.376
   99   1HB   GLU  17          1HB       GLU  17  -8.646  -1.002   0.343
  100   2HB   GLU  17          2HB       GLU  17  -7.380  -0.484   1.446
  101   1HG   GLU  17          1HG       GLU  17  -9.441  -0.828   2.634
  102   2HG   GLU  17          2HG       GLU  17  -9.005   0.880   2.661
  103    H    CYS  18           H        CYS  18  -5.595   1.684   0.130
  104    HA   CYS  18           HA       CYS  18  -5.998   3.863   2.058
  105   1HB   CYS  18          1HB       CYS  18  -3.544   2.269   1.340
  106   2HB   CYS  18          2HB       CYS  18  -3.464   3.775   2.237
  107    H    ILE  19           H        ILE  19  -3.219   3.508  -0.014
  108    HA   ILE  19           HA       ILE  19  -3.919   6.072  -1.208
  109    HB   ILE  19           HB       ILE  19  -1.223   4.722  -1.228
  110   1HG1  ILE  19          1HG1      ILE  19  -2.270   6.836   0.670
  111   2HG1  ILE  19          2HG1      ILE  19  -2.049   5.139   1.081
  112   1HG2  ILE  19          1HG2      ILE  19  -2.008   6.712  -2.816
  113   2HG2  ILE  19          2HG2      ILE  19  -0.375   6.626  -2.153
  114   3HG2  ILE  19          3HG2      ILE  19  -1.583   7.664  -1.393
  115   1HD1  ILE  19          1HD1      ILE  19   0.361   5.393   0.617
  116   2HD1  ILE  19          2HD1      ILE  19  -0.216   6.411   1.937
  117   3HD1  ILE  19          3HD1      ILE  19   0.092   7.115   0.349
  118   1HN   TEE  20          1HN       TEE  20  -2.689   2.890  -2.132
  119    HB2  TEE  20           3HB      TEE  20  -3.270   0.725  -3.616
  120    HA   TEE  20           3HA      TEE  20  -4.194   2.503  -4.293
  Start of MODEL    2
    1   1H    CYS   1          1H        CYS   1  11.909   5.807  -1.177
    2   2H    CYS   1          2H        CYS   1  10.264   6.184  -1.233
    3   3H    CYS   1          3H        CYS   1  10.759   4.568  -1.094
    4    HA   CYS   1           HA       CYS   1  11.973   5.709   1.009
    5   1HB   CYS   1          1HB       CYS   1  10.784   7.407   1.907
    6   2HB   CYS   1          2HB       CYS   1  10.310   7.664   0.237
    7   1HN   ABA   2          1HN       ABA   2   8.684   3.245   1.314
    8    HA   ABA   2           HA       ABA   2   9.051   4.686  -1.090
    9   2HB   ABA   2          2HB       ABA   2   6.976   5.928   0.708
   10   1HG   ABA   2          1HG       ABA   2   6.365   6.552  -1.385
   11   2HG   ABA   2          2HG       ABA   2   7.996   6.379  -2.036
   12   3HG   ABA   2          3HG       ABA   2   7.571   7.806  -1.089
   13    H    PHE   3           H        PHE   3   6.118   4.435   0.886
   14    HA   PHE   3           HA       PHE   3   5.230   1.991  -0.159
   15   1HB   PHE   3          1HB       PHE   3   3.044   2.592   0.829
   16   2HB   PHE   3          2HB       PHE   3   4.382   2.840   1.944
   17    HD1  PHE   3           HD1      PHE   3   4.813   4.970   2.872
   18    HD2  PHE   3           HD2      PHE   3   2.006   4.561  -0.299
   19    HE1  PHE   3           HE1      PHE   3   4.062   7.279   3.243
   20    HE2  PHE   3           HE2      PHE   3   1.247   6.871   0.074
   21    HZ   PHE   3           HZ       PHE   3   2.293   8.237   1.858
   22   1HN   ABA   4          1HN       ABA   4   3.431   1.548  -1.530
   23    HA   ABA   4           HA       ABA   4   3.363   3.335  -3.834
   24   2HB   ABA   4          2HB       ABA   4   1.165   3.030  -2.046
   25   1HG   ABA   4          1HG       ABA   4   1.373   5.120  -2.934
   26   2HG   ABA   4          2HG       ABA   4   0.126   4.470  -3.999
   27   3HG   ABA   4          3HG       ABA   4   1.806   4.519  -4.533
   28    H    LEU   5           H        LEU   5   4.893   1.540  -4.348
   29    HA   LEU   5           HA       LEU   5   3.461  -0.857  -5.300
   30   1HB   LEU   5          1HB       LEU   5   5.925   0.392  -6.530
   31   2HB   LEU   5          2HB       LEU   5   5.099  -1.045  -7.101
   32    HG   LEU   5           HG       LEU   5   3.058   0.600  -7.338
   33   1HD1  LEU   5          1HD1      LEU   5   5.025   2.624  -8.120
   34   2HD1  LEU   5          2HD1      LEU   5   4.847   2.400  -6.382
   35   3HD1  LEU   5          3HD1      LEU   5   3.442   2.808  -7.366
   36   1HD2  LEU   5          1HD2      LEU   5   3.877  -0.551  -9.222
   37   2HD2  LEU   5          2HD2      LEU   5   5.406   0.324  -9.190
   38   3HD2  LEU   5          3HD2      LEU   5   3.924   1.157  -9.658
   39    HA   PRO   6           HA       PRO   6   6.622  -2.153  -2.266
   40   1HB   PRO   6          1HB       PRO   6   5.112  -3.796  -0.813
   41   2HB   PRO   6          2HB       PRO   6   4.946  -2.042  -0.671
   42   1HG   PRO   6          1HG       PRO   6   3.241  -3.996  -2.156
   43   2HG   PRO   6          2HG       PRO   6   2.752  -2.598  -1.181
   44   1HD   PRO   6          1HD       PRO   6   2.942  -2.609  -3.942
   45   2HD   PRO   6          2HD       PRO   6   3.003  -1.154  -2.929
   46    H    GLY   7           H        GLY   7   7.685  -4.131  -1.825
   47   1HA   GLY   7          1HA       GLY   7   7.108  -6.256  -3.798
   48   2HA   GLY   7          2HA       GLY   7   8.709  -5.902  -3.161
   49    H    GLY   8           H        GLY   8   7.536  -5.485  -0.446
   50   1HA   GLY   8          1HA       GLY   8   6.227  -7.780   0.469
   51   2HA   GLY   8          2HA       GLY   8   7.957  -8.078   0.570
   52    H    GLY   9           H        GLY   9   6.381  -8.075   2.833
   53   1HA   GLY   9          1HA       GLY   9   6.602  -7.296   4.993
   54   2HA   GLY   9          2HA       GLY   9   7.768  -6.121   4.406
   55    H    GLY  10           H        GLY  10   4.475  -6.433   3.209
   56   1HA   GLY  10          1HA       GLY  10   2.672  -5.101   4.246
   57   2HA   GLY  10          2HA       GLY  10   3.871  -3.838   4.488
   58    H    VAL  11           H        VAL  11   1.351  -3.655   3.069
   59    HA   VAL  11           HA       VAL  11   2.392  -3.013   0.389
   60    HB   VAL  11           HB       VAL  11  -0.484  -3.733   1.002
   61   1HG1  VAL  11          1HG1      VAL  11  -0.108  -4.198  -1.645
   62   2HG1  VAL  11          2HG1      VAL  11   0.971  -2.824  -1.396
   63   3HG1  VAL  11          3HG1      VAL  11  -0.739  -2.688  -0.986
   64   1HG2  VAL  11          1HG2      VAL  11   1.542  -5.518   1.116
   65   2HG2  VAL  11          2HG2      VAL  11   1.145  -5.584  -0.602
   66   3HG2  VAL  11          3HG2      VAL  11  -0.098  -5.917   0.604
   67    H    CYS  12           H        CYS  12   1.327  -1.203  -0.645
   68    HA   CYS  12           HA       CYS  12   1.293   1.122   0.870
   69   1HB   CYS  12          1HB       CYS  12   1.845   0.798  -1.522
   70   2HB   CYS  12          2HB       CYS  12   0.146   0.576  -1.816
   71   1HN   ABA  13          1HN       ABA  13  -0.260   0.529   2.555
   72    HA   ABA  13           HA       ABA  13  -3.016   1.065   1.763
   73   2HB   ABA  13          2HB       ABA  13  -2.227   0.650   4.622
   74   1HG   ABA  13          1HG       ABA  13  -2.281   3.442   3.984
   75   2HG   ABA  13          2HG       ABA  13  -1.040   2.628   3.032
   76   3HG   ABA  13          3HG       ABA  13  -1.025   2.504   4.793
   77    H    LEU  14           H        LEU  14  -3.347  -0.699   0.756
   78    HA   LEU  14           HA       LEU  14  -2.722  -3.309   1.674
   79   1HB   LEU  14          1HB       LEU  14  -4.856  -2.870   2.902
   80   2HB   LEU  14          2HB       LEU  14  -5.649  -2.605   1.363
   81    HG   LEU  14           HG       LEU  14  -5.099  -4.954   0.737
   82   1HD1  LEU  14          1HD1      LEU  14  -4.684  -6.349   2.950
   83   2HD1  LEU  14          2HD1      LEU  14  -3.866  -4.861   3.431
   84   3HD1  LEU  14          3HD1      LEU  14  -3.352  -5.717   1.978
   85   1HD2  LEU  14          1HD2      LEU  14  -7.274  -4.193   1.736
   86   2HD2  LEU  14          2HD2      LEU  14  -6.673  -4.766   3.292
   87   3HD2  LEU  14          3HD2      LEU  14  -6.895  -5.900   1.962
   88   1HN   ABA  15          1HN       ABA  15  -4.177  -1.042  -0.444
   89    HA   ABA  15           HA       ABA  15  -3.895  -2.802  -2.778
   90   2HB   ABA  15          2HB       ABA  15  -2.244  -0.545  -2.179
   91   1HG   ABA  15          1HG       ABA  15  -1.248  -2.313  -3.336
   92   2HG   ABA  15          2HG       ABA  15  -1.429  -1.080  -4.581
   93   3HG   ABA  15          3HG       ABA  15  -2.572  -2.421  -4.496
   94   1HN   DHA  16          1HN       DHA  16  -4.675   0.549  -2.162
   95   2HB   DHA  16          2HB       DHA  16  -5.986   0.492  -5.045
   96   3HB   DHA  16          3HB       DHA  16  -7.495   1.531  -4.740
   97    H    GLU  17           H        GLU  17  -6.866   0.166  -0.691
   98    HA   GLU  17           HA       GLU  17  -9.164   1.930  -0.337
   99   1HB   GLU  17          1HB       GLU  17  -9.174  -0.412   0.566
  100   2HB   GLU  17          2HB       GLU  17  -7.891   0.061   1.670
  101   1HG   GLU  17          1HG       GLU  17 -10.010   0.092   2.804
  102   2HG   GLU  17          2HG       GLU  17  -9.385   1.736   2.662
  103    H    CYS  18           H        CYS  18  -5.811   1.620   0.452
  104    HA   CYS  18           HA       CYS  18  -5.822   3.956   2.203
  105   1HB   CYS  18          1HB       CYS  18  -3.667   2.077   1.248
  106   2HB   CYS  18          2HB       CYS  18  -3.279   3.590   2.052
  107    H    ILE  19           H        ILE  19  -3.371   3.290  -0.195
  108    HA   ILE  19           HA       ILE  19  -3.904   5.911  -1.356
  109    HB   ILE  19           HB       ILE  19  -1.447   4.234  -1.839
  110   1HG1  ILE  19          1HG1      ILE  19  -1.665   4.669   0.577
  111   2HG1  ILE  19          2HG1      ILE  19  -0.316   5.560  -0.118
  112   1HG2  ILE  19          1HG2      ILE  19  -1.761   7.221  -2.028
  113   2HG2  ILE  19          2HG2      ILE  19  -2.084   6.142  -3.388
  114   3HG2  ILE  19          3HG2      ILE  19  -0.469   6.210  -2.680
  115   1HD1  ILE  19          1HD1      ILE  19  -2.929   6.941   0.086
  116   2HD1  ILE  19          2HD1      ILE  19  -1.291   7.580   0.234
  117   3HD1  ILE  19          3HD1      ILE  19  -2.008   6.671   1.565
  118   1HN   TEE  20          1HN       TEE  20  -2.398   3.045  -2.755
  119    HB2  TEE  20           3HB      TEE  20  -2.448   0.868  -4.394
  120    HA   TEE  20           3HA      TEE  20  -4.538   2.421  -4.578
  Start of MODEL    3
    1   1H    CYS   1          1H        CYS   1  11.272   4.488  -0.154
    2   2H    CYS   1          2H        CYS   1  10.893   2.901   0.320
    3   3H    CYS   1          3H        CYS   1  12.415   3.552   0.671
    4    HA   CYS   1           HA       CYS   1  11.716   4.265   2.585
    5   1HB   CYS   1          1HB       CYS   1  10.732   6.294   2.575
    6   2HB   CYS   1          2HB       CYS   1  10.892   6.138   0.834
    7   1HN   ABA   2          1HN       ABA   2   8.070   2.425   2.045
    8    HA   ABA   2           HA       ABA   2   9.535   3.157  -0.265
    9   2HB   ABA   2          2HB       ABA   2   7.324   5.091   0.445
   10   1HG   ABA   2          1HG       ABA   2   7.583   4.854  -1.915
   11   2HG   ABA   2          2HG       ABA   2   9.338   4.984  -1.794
   12   3HG   ABA   2          3HG       ABA   2   8.322   6.385  -1.448
   13    H    PHE   3           H        PHE   3   6.200   3.425   0.935
   14    HA   PHE   3           HA       PHE   3   5.369   1.032  -0.302
   15   1HB   PHE   3          1HB       PHE   3   3.036   1.923   0.336
   16   2HB   PHE   3          2HB       PHE   3   4.177   1.584   1.626
   17    HD1  PHE   3           HD1      PHE   3   3.756   3.012   3.357
   18    HD2  PHE   3           HD2      PHE   3   3.763   4.561  -0.606
   19    HE1  PHE   3           HE1      PHE   3   3.447   5.282   4.248
   20    HE2  PHE   3           HE2      PHE   3   3.455   6.835   0.279
   21    HZ   PHE   3           HZ       PHE   3   3.297   7.198   2.710
   22   1HN   ABA   4          1HN       ABA   4   2.943   1.491  -1.380
   23    HA   ABA   4           HA       ABA   4   3.530   2.962  -3.855
   24   2HB   ABA   4          2HB       ABA   4   1.021   2.716  -2.272
   25   1HG   ABA   4          1HG       ABA   4   1.860   4.841  -2.142
   26   2HG   ABA   4          2HG       ABA   4   0.762   5.013  -3.513
   27   3HG   ABA   4          3HG       ABA   4   2.493   4.810  -3.788
   28    H    LEU   5           H        LEU   5   4.604   1.131  -4.668
   29    HA   LEU   5           HA       LEU   5   2.966  -1.294  -4.982
   30   1HB   LEU   5          1HB       LEU   5   4.872  -0.147  -7.034
   31   2HB   LEU   5          2HB       LEU   5   4.106  -1.720  -7.146
   32    HG   LEU   5           HG       LEU   5   2.638   0.919  -7.133
   33   1HD1  LEU   5          1HD1      LEU   5   2.267   0.544  -9.489
   34   2HD1  LEU   5          2HD1      LEU   5   3.181  -0.963  -9.419
   35   3HD1  LEU   5          3HD1      LEU   5   3.998   0.576  -9.151
   36   1HD2  LEU   5          1HD2      LEU   5   0.899  -0.358  -6.562
   37   2HD2  LEU   5          2HD2      LEU   5   1.786  -1.851  -6.868
   38   3HD2  LEU   5          3HD2      LEU   5   0.994  -1.008  -8.200
   39    HA   PRO   6           HA       PRO   6   7.000  -1.892  -2.738
   40   1HB   PRO   6          1HB       PRO   6   5.391  -3.481  -0.869
   41   2HB   PRO   6          2HB       PRO   6   6.444  -2.101  -0.551
   42   1HG   PRO   6          1HG       PRO   6   3.766  -1.914  -0.374
   43   2HG   PRO   6          2HG       PRO   6   4.766  -0.560  -0.937
   44   1HD   PRO   6          1HD       PRO   6   3.160  -2.524  -2.536
   45   2HD   PRO   6          2HD       PRO   6   3.303  -0.764  -2.732
   46    H    GLY   7           H        GLY   7   4.895  -4.630  -2.005
   47   1HA   GLY   7          1HA       GLY   7   5.010  -6.601  -3.553
   48   2HA   GLY   7          2HA       GLY   7   6.746  -6.319  -3.566
   49    H    GLY   8           H        GLY   8   6.577  -5.567  -0.635
   50   1HA   GLY   8          1HA       GLY   8   5.655  -7.823   0.810
   51   2HA   GLY   8          2HA       GLY   8   7.362  -8.009   0.438
   52    H    GLY   9           H        GLY   9   6.191  -7.792   3.044
   53   1HA   GLY   9          1HA       GLY   9   6.815  -6.830   5.038
   54   2HA   GLY   9          2HA       GLY   9   7.978  -5.863   4.143
   55    H    GLY  10           H        GLY  10   4.579  -5.835   3.378
   56   1HA   GLY  10          1HA       GLY  10   3.071  -4.215   4.539
   57   2HA   GLY  10          2HA       GLY  10   4.425  -3.094   4.479
   58    H    VAL  11           H        VAL  11   1.625  -3.146   3.297
   59    HA   VAL  11           HA       VAL  11   2.401  -2.696   0.487
   60    HB   VAL  11           HB       VAL  11  -0.446  -3.137   1.360
   61   1HG1  VAL  11          1HG1      VAL  11  -0.424  -4.139  -1.043
   62   2HG1  VAL  11          2HG1      VAL  11   1.071  -3.219  -1.213
   63   3HG1  VAL  11          3HG1      VAL  11  -0.435  -2.387  -0.825
   64   1HG2  VAL  11          1HG2      VAL  11   0.767  -5.064   2.204
   65   2HG2  VAL  11          2HG2      VAL  11   1.535  -5.292   0.633
   66   3HG2  VAL  11          3HG2      VAL  11  -0.205  -5.522   0.803
   67    H    CYS  12           H        CYS  12   0.933  -1.054  -0.607
   68    HA   CYS  12           HA       CYS  12   1.095   1.429   0.764
   69   1HB   CYS  12          1HB       CYS  12   1.428   0.753  -1.712
   70   2HB   CYS  12          2HB       CYS  12  -0.302   0.891  -1.776
   71   1HN   ABA  13          1HN       ABA  13  -0.391   0.563   2.523
   72    HA   ABA  13           HA       ABA  13  -3.177   1.150   1.853
   73   2HB   ABA  13          2HB       ABA  13  -2.401   0.499   4.654
   74   1HG   ABA  13          1HG       ABA  13  -2.194   3.336   4.229
   75   2HG   ABA  13          2HG       ABA  13  -0.997   2.476   3.258
   76   3HG   ABA  13          3HG       ABA  13  -1.054   2.232   5.003
   77    H    LEU  14           H        LEU  14  -3.407  -0.628   0.677
   78    HA   LEU  14           HA       LEU  14  -2.794  -3.244   1.586
   79   1HB   LEU  14          1HB       LEU  14  -4.972  -2.906   2.721
   80   2HB   LEU  14          2HB       LEU  14  -5.712  -2.559   1.170
   81    HG   LEU  14           HG       LEU  14  -5.171  -4.860   0.427
   82   1HD1  LEU  14          1HD1      LEU  14  -3.717  -4.859   2.952
   83   2HD1  LEU  14          2HD1      LEU  14  -3.530  -5.890   1.534
   84   3HD1  LEU  14          3HD1      LEU  14  -4.756  -6.268   2.744
   85   1HD2  LEU  14          1HD2      LEU  14  -6.969  -5.875   1.526
   86   2HD2  LEU  14          2HD2      LEU  14  -7.327  -4.150   1.597
   87   3HD2  LEU  14          3HD2      LEU  14  -6.681  -4.975   3.015
   88   1HN   ABA  15          1HN       ABA  15  -4.059  -0.974  -0.618
   89    HA   ABA  15           HA       ABA  15  -3.715  -2.759  -2.927
   90   2HB   ABA  15          2HB       ABA  15  -2.138  -0.454  -2.247
   91   1HG   ABA  15          1HG       ABA  15  -1.572  -2.686  -3.490
   92   2HG   ABA  15          2HG       ABA  15  -0.718  -1.206  -3.925
   93   3HG   ABA  15          3HG       ABA  15  -2.050  -1.782  -4.928
   94   1HN   DHA  16          1HN       DHA  16  -4.559   0.530  -2.160
   95   2HB   DHA  16          2HB       DHA  16  -5.869   0.685  -5.098
   96   3HB   DHA  16          3HB       DHA  16  -7.399   1.660  -4.693
   97    H    GLU  17           H        GLU  17  -6.585   0.039  -0.757
   98    HA   GLU  17           HA       GLU  17  -9.025   1.497  -0.192
   99   1HB   GLU  17          1HB       GLU  17  -8.673  -0.776   0.674
  100   2HB   GLU  17          2HB       GLU  17  -7.257  -0.229   1.556
  101   1HG   GLU  17          1HG       GLU  17  -8.772   1.315   2.826
  102   2HG   GLU  17          2HG       GLU  17 -10.128   0.487   2.059
  103    H    CYS  18           H        CYS  18  -5.626   1.607   0.624
  104    HA   CYS  18           HA       CYS  18  -5.963   3.993   2.272
  105   1HB   CYS  18          1HB       CYS  18  -3.395   2.653   1.418
  106   2HB   CYS  18          2HB       CYS  18  -3.601   3.816   2.714
  107    H    ILE  19           H        ILE  19  -3.412   3.325  -0.030
  108    HA   ILE  19           HA       ILE  19  -3.949   5.903  -1.244
  109    HB   ILE  19           HB       ILE  19  -1.446   4.236  -1.446
  110   1HG1  ILE  19          1HG1      ILE  19  -2.029   6.701   0.208
  111   2HG1  ILE  19          2HG1      ILE  19  -1.908   5.064   0.841
  112   1HG2  ILE  19          1HG2      ILE  19  -0.422   6.075  -2.516
  113   2HG2  ILE  19          2HG2      ILE  19  -1.778   7.142  -2.150
  114   3HG2  ILE  19          3HG2      ILE  19  -1.968   5.846  -3.333
  115   1HD1  ILE  19          1HD1      ILE  19   0.474   5.204  -0.317
  116   2HD1  ILE  19          2HD1      ILE  19   0.180   5.798   1.317
  117   3HD1  ILE  19          3HD1      ILE  19   0.215   6.926  -0.039
  118   1HN   TEE  20          1HN       TEE  20  -2.286   3.158  -2.681
  119    HB2  TEE  20           3HB      TEE  20  -3.668   0.746  -3.980
  120    HA   TEE  20           3HA      TEE  20  -4.411   2.529  -4.508
  Start of MODEL    4
    1   1H    CYS   1          1H        CYS   1   9.649  -0.511   2.615
    2   2H    CYS   1          2H        CYS   1   9.090  -0.833   1.046
    3   3H    CYS   1          3H        CYS   1   7.987  -0.473   2.287
    4    HA   CYS   1           HA       CYS   1   8.085   1.494   1.162
    5   1HB   CYS   1          1HB       CYS   1   8.460   1.899   3.504
    6   2HB   CYS   1          2HB       CYS   1  10.182   1.573   3.326
    7   1HN   ABA   2          1HN       ABA   2  10.612   2.613  -0.998
    8    HA   ABA   2           HA       ABA   2   8.856   4.048  -1.051
    9   2HB   ABA   2          2HB       ABA   2   7.543   4.415   1.092
   10   1HG   ABA   2          1HG       ABA   2  10.552   4.624   1.255
   11   2HG   ABA   2          2HG       ABA   2   9.396   5.540   2.224
   12   3HG   ABA   2          3HG       ABA   2   9.474   5.786   0.480
   13    H    PHE   3           H        PHE   3   6.291   3.767   0.278
   14    HA   PHE   3           HA       PHE   3   5.285   1.159  -0.401
   15   1HB   PHE   3          1HB       PHE   3   3.073   2.156   0.328
   16   2HB   PHE   3          2HB       PHE   3   4.340   2.116   1.539
   17    HD1  PHE   3           HD1      PHE   3   4.597   3.936   2.846
   18    HD2  PHE   3           HD2      PHE   3   3.043   4.455  -1.077
   19    HE1  PHE   3           HE1      PHE   3   4.270   6.327   3.297
   20    HE2  PHE   3           HE2      PHE   3   2.718   6.851  -0.636
   21    HZ   PHE   3           HZ       PHE   3   3.320   7.786   1.560
   22   1HN   ABA   4          1HN       ABA   4   2.700   2.048  -1.318
   23    HA   ABA   4           HA       ABA   4   3.233   3.093  -3.984
   24   2HB   ABA   4          2HB       ABA   4   0.802   2.736  -2.320
   25   1HG   ABA   4          1HG       ABA   4   2.121   4.807  -3.929
   26   2HG   ABA   4          2HG       ABA   4   1.206   4.946  -2.427
   27   3HG   ABA   4          3HG       ABA   4   0.359   4.835  -3.972
   28    H    LEU   5           H        LEU   5   4.532   1.315  -4.608
   29    HA   LEU   5           HA       LEU   5   3.167  -1.276  -4.774
   30   1HB   LEU   5          1HB       LEU   5   4.868  -0.004  -6.919
   31   2HB   LEU   5          2HB       LEU   5   4.444  -1.704  -6.902
   32    HG   LEU   5           HG       LEU   5   2.482   0.582  -7.104
   33   1HD1  LEU   5          1HD1      LEU   5   3.507   0.529  -9.177
   34   2HD1  LEU   5          2HD1      LEU   5   2.141  -0.567  -9.398
   35   3HD1  LEU   5          3HD1      LEU   5   3.757  -1.217  -9.123
   36   1HD2  LEU   5          1HD2      LEU   5   1.978  -1.873  -6.074
   37   2HD2  LEU   5          2HD2      LEU   5   1.672  -2.158  -7.788
   38   3HD2  LEU   5          3HD2      LEU   5   0.792  -0.891  -6.935
   39    HA   PRO   6           HA       PRO   6   7.123  -1.395  -2.414
   40   1HB   PRO   6          1HB       PRO   6   5.711  -3.416  -0.810
   41   2HB   PRO   6          2HB       PRO   6   6.488  -1.916  -0.300
   42   1HG   PRO   6          1HG       PRO   6   3.818  -2.189  -0.313
   43   2HG   PRO   6          2HG       PRO   6   4.611  -0.648  -0.690
   44   1HD   PRO   6          1HD       PRO   6   3.430  -2.676  -2.558
   45   2HD   PRO   6          2HD       PRO   6   3.321  -0.903  -2.609
   46    H    GLY   7           H        GLY   7   5.628  -4.568  -1.992
   47   1HA   GLY   7          1HA       GLY   7   6.098  -6.522  -3.254
   48   2HA   GLY   7          2HA       GLY   7   7.455  -5.686  -3.997
   49    H    GLY   8           H        GLY   8   6.570  -6.083  -0.579
   50   1HA   GLY   8          1HA       GLY   8   8.584  -8.002  -0.008
   51   2HA   GLY   8          2HA       GLY   8   9.175  -6.385   0.329
   52    H    GLY   9           H        GLY   9   8.164  -5.143   1.983
   53   1HA   GLY   9          1HA       GLY   9   6.686  -6.852   3.894
   54   2HA   GLY   9          2HA       GLY   9   7.876  -5.650   4.371
   55    H    GLY  10           H        GLY  10   4.615  -6.179   3.224
   56   1HA   GLY  10          1HA       GLY  10   2.831  -4.854   4.135
   57   2HA   GLY  10          2HA       GLY  10   3.938  -3.491   4.217
   58    H    VAL  11           H        VAL  11   1.360  -3.387   3.053
   59    HA   VAL  11           HA       VAL  11   2.115  -2.927   0.245
   60    HB   VAL  11           HB       VAL  11  -0.731  -3.423   1.127
   61   1HG1  VAL  11          1HG1      VAL  11  -0.985  -2.542  -0.940
   62   2HG1  VAL  11          2HG1      VAL  11  -0.575  -4.176  -1.462
   63   3HG1  VAL  11          3HG1      VAL  11   0.670  -2.923  -1.425
   64   1HG2  VAL  11          1HG2      VAL  11   0.950  -5.373   1.505
   65   2HG2  VAL  11          2HG2      VAL  11   0.898  -5.518  -0.251
   66   3HG2  VAL  11          3HG2      VAL  11  -0.581  -5.691   0.691
   67    H    CYS  12           H        CYS  12   0.930  -1.143  -0.758
   68    HA   CYS  12           HA       CYS  12   1.125   1.236   0.726
   69   1HB   CYS  12          1HB       CYS  12   1.532   0.786  -1.700
   70   2HB   CYS  12          2HB       CYS  12  -0.196   0.723  -1.876
   71   1HN   ABA  13          1HN       ABA  13  -0.404   0.567   2.468
   72    HA   ABA  13           HA       ABA  13  -3.154   1.286   1.791
   73   2HB   ABA  13          2HB       ABA  13  -2.213   0.691   4.583
   74   1HG   ABA  13          1HG       ABA  13  -0.831   2.451   4.460
   75   2HG   ABA  13          2HG       ABA  13  -2.299   3.425   4.467
   76   3HG   ABA  13          3HG       ABA  13  -1.529   3.008   2.938
   77    H    LEU  14           H        LEU  14  -3.509  -0.499   0.649
   78    HA   LEU  14           HA       LEU  14  -3.134  -3.142   1.683
   79   1HB   LEU  14          1HB       LEU  14  -5.274  -2.505   2.739
   80   2HB   LEU  14          2HB       LEU  14  -5.928  -2.115   1.163
   81    HG   LEU  14           HG       LEU  14  -5.684  -4.509   0.516
   82   1HD1  LEU  14          1HD1      LEU  14  -5.575  -5.655   3.106
   83   2HD1  LEU  14          2HD1      LEU  14  -4.169  -4.604   2.908
   84   3HD1  LEU  14          3HD1      LEU  14  -4.477  -5.892   1.743
   85   1HD2  LEU  14          1HD2      LEU  14  -7.426  -5.225   2.429
   86   2HD2  LEU  14          2HD2      LEU  14  -7.846  -4.197   1.058
   87   3HD2  LEU  14          3HD2      LEU  14  -7.466  -3.471   2.620
   88   1HN   ABA  15          1HN       ABA  15  -3.675  -0.857  -0.721
   89    HA   ABA  15           HA       ABA  15  -3.844  -2.885  -2.839
   90   2HB   ABA  15          2HB       ABA  15  -2.501  -0.237  -3.298
   91   1HG   ABA  15          1HG       ABA  15  -2.089  -2.962  -4.525
   92   2HG   ABA  15          2HG       ABA  15  -1.352  -1.449  -5.055
   93   3HG   ABA  15          3HG       ABA  15  -3.094  -1.684  -5.206
   94   1HN   DHA  16          1HN       DHA  16  -4.510   0.370  -1.813
   95   2HB   DHA  16          2HB       DHA  16  -5.550   1.017  -4.900
   96   3HB   DHA  16          3HB       DHA  16  -7.088   1.982  -4.467
   97    H    GLU  17           H        GLU  17  -6.504  -0.042  -0.644
   98    HA   GLU  17           HA       GLU  17  -8.950   1.436  -0.160
   99   1HB   GLU  17          1HB       GLU  17  -8.479  -0.984   0.581
  100   2HB   GLU  17          2HB       GLU  17  -7.501  -0.268   1.857
  101   1HG   GLU  17          1HG       GLU  17  -9.773  -0.791   2.607
  102   2HG   GLU  17          2HG       GLU  17  -9.421   0.938   2.701
  103    H    CYS  18           H        CYS  18  -5.643   1.757   0.343
  104    HA   CYS  18           HA       CYS  18  -6.033   4.010   2.200
  105   1HB   CYS  18          1HB       CYS  18  -3.417   2.741   1.397
  106   2HB   CYS  18          2HB       CYS  18  -3.670   3.927   2.662
  107    H    ILE  19           H        ILE  19  -3.420   3.378  -0.053
  108    HA   ILE  19           HA       ILE  19  -4.141   5.837  -1.431
  109    HB   ILE  19           HB       ILE  19  -1.441   4.495  -1.430
  110   1HG1  ILE  19          1HG1      ILE  19  -2.393   6.915   0.130
  111   2HG1  ILE  19          2HG1      ILE  19  -2.096   5.320   0.815
  112   1HG2  ILE  19          1HG2      ILE  19  -1.849   5.867  -3.402
  113   2HG2  ILE  19          2HG2      ILE  19  -0.659   6.634  -2.350
  114   3HG2  ILE  19          3HG2      ILE  19  -2.322   7.224  -2.379
  115   1HD1  ILE  19          1HD1      ILE  19  -0.234   6.728   1.298
  116   2HD1  ILE  19          2HD1      ILE  19  -0.072   7.180  -0.400
  117   3HD1  ILE  19          3HD1      ILE  19   0.273   5.528   0.109
  118   1HN   TEE  20          1HN       TEE  20  -2.058   3.243  -2.563
  119    HB2  TEE  20           3HB      TEE  20  -3.612   0.732  -5.042
  120    HA   TEE  20           3HA      TEE  20  -4.057   2.508  -4.358
  Start of MODEL    5
    1   1H    CYS   1          1H        CYS   1  12.217   7.508  -0.321
    2   2H    CYS   1          2H        CYS   1  12.607   5.979  -0.940
    3   3H    CYS   1          3H        CYS   1  12.032   6.130   0.648
    4    HA   CYS   1           HA       CYS   1  10.070   7.315  -0.763
    5   1HB   CYS   1          1HB       CYS   1  11.545   6.261  -2.702
    6   2HB   CYS   1          2HB       CYS   1  10.660   4.804  -2.273
    7   1HN   ABA   2          1HN       ABA   2   8.368   3.971   0.179
    8    HA   ABA   2           HA       ABA   2   9.185   4.423  -2.452
    9   2HB   ABA   2          2HB       ABA   2   6.918   6.255  -1.673
   10   1HG   ABA   2          1HG       ABA   2   6.605   6.107  -3.892
   11   2HG   ABA   2          2HG       ABA   2   8.221   5.463  -4.181
   12   3HG   ABA   2          3HG       ABA   2   7.982   7.202  -3.995
   13    H    PHE   3           H        PHE   3   6.393   4.202  -0.283
   14    HA   PHE   3           HA       PHE   3   5.590   1.712  -1.338
   15   1HB   PHE   3          1HB       PHE   3   3.509   2.070   0.055
   16   2HB   PHE   3          2HB       PHE   3   5.034   2.123   0.921
   17    HD1  PHE   3           HD1      PHE   3   4.275   3.305   2.805
   18    HD2  PHE   3           HD2      PHE   3   3.697   4.936  -1.085
   19    HE1  PHE   3           HE1      PHE   3   3.629   5.459   3.801
   20    HE2  PHE   3           HE2      PHE   3   3.056   7.089  -0.092
   21    HZ   PHE   3           HZ       PHE   3   3.020   7.352   2.351
   22   1HN   ABA   4          1HN       ABA   4   3.332   1.257  -2.079
   23    HA   ABA   4           HA       ABA   4   2.736   2.918  -4.385
   24   2HB   ABA   4          2HB       ABA   4   1.078   2.886  -1.980
   25   1HG   ABA   4          1HG       ABA   4   1.051   4.525  -4.508
   26   2HG   ABA   4          2HG       ABA   4   1.851   4.936  -2.988
   27   3HG   ABA   4          3HG       ABA   4   0.091   4.868  -3.069
   28    H    LEU   5           H        LEU   5   3.895   0.490  -4.491
   29    HA   LEU   5           HA       LEU   5   1.905  -1.591  -4.638
   30   1HB   LEU   5          1HB       LEU   5   2.303  -2.178  -6.978
   31   2HB   LEU   5          2HB       LEU   5   1.561  -0.604  -6.815
   32    HG   LEU   5           HG       LEU   5   4.528  -0.881  -7.235
   33   1HD1  LEU   5          1HD1      LEU   5   2.304  -1.106  -9.212
   34   2HD1  LEU   5          2HD1      LEU   5   3.820  -2.001  -9.122
   35   3HD1  LEU   5          3HD1      LEU   5   3.816  -0.329  -9.680
   36   1HD2  LEU   5          1HD2      LEU   5   4.260   1.361  -8.212
   37   2HD2  LEU   5          2HD2      LEU   5   3.732   1.304  -6.531
   38   3HD2  LEU   5          3HD2      LEU   5   2.539   1.310  -7.828
   39    HA   PRO   6           HA       PRO   6   5.961  -3.265  -3.575
   40   1HB   PRO   6          1HB       PRO   6   5.317  -4.274  -1.218
   41   2HB   PRO   6          2HB       PRO   6   5.359  -2.520  -1.441
   42   1HG   PRO   6          1HG       PRO   6   3.018  -4.352  -1.260
   43   2HG   PRO   6          2HG       PRO   6   3.184  -2.681  -0.696
   44   1HD   PRO   6          1HD       PRO   6   2.009  -3.561  -3.131
   45   2HD   PRO   6          2HD       PRO   6   2.343  -1.887  -2.647
   46    H    GLY   7           H        GLY   7   6.298  -5.581  -2.272
   47   1HA   GLY   7          1HA       GLY   7   4.785  -7.592  -3.830
   48   2HA   GLY   7          2HA       GLY   7   6.509  -7.736  -3.530
   49    H    GLY   8           H        GLY   8   6.263  -6.718  -0.790
   50   1HA   GLY   8          1HA       GLY   8   4.486  -8.223   0.767
   51   2HA   GLY   8          2HA       GLY   8   5.952  -9.170   0.553
   52    H    GLY   9           H        GLY   9   5.156  -8.358   3.067
   53   1HA   GLY   9          1HA       GLY   9   6.243  -7.534   4.943
   54   2HA   GLY   9          2HA       GLY   9   7.475  -6.858   3.889
   55    H    GLY  10           H        GLY  10   4.002  -6.286   3.752
   56   1HA   GLY  10          1HA       GLY  10   2.984  -4.329   4.800
   57   2HA   GLY  10          2HA       GLY  10   4.512  -3.492   4.558
   58    H    VAL  11           H        VAL  11   1.568  -3.231   3.579
   59    HA   VAL  11           HA       VAL  11   2.311  -2.791   0.761
   60    HB   VAL  11           HB       VAL  11  -0.514  -3.364   1.665
   61   1HG1  VAL  11          1HG1      VAL  11  -0.196  -4.161  -0.958
   62   2HG1  VAL  11          2HG1      VAL  11   0.775  -2.691  -0.854
   63   3HG1  VAL  11          3HG1      VAL  11  -0.933  -2.655  -0.410
   64   1HG2  VAL  11          1HG2      VAL  11   0.768  -5.505   0.181
   65   2HG2  VAL  11          2HG2      VAL  11  -0.198  -5.571   1.654
   66   3HG2  VAL  11          3HG2      VAL  11   1.528  -5.222   1.747
   67    H    CYS  12           H        CYS  12   1.267  -1.038  -0.283
   68    HA   CYS  12           HA       CYS  12   1.216   1.381   1.132
   69   1HB   CYS  12          1HB       CYS  12   1.833   0.937  -1.228
   70   2HB   CYS  12          2HB       CYS  12   0.144   0.681  -1.552
   71   1HN   ABA  13          1HN       ABA  13  -0.417   0.615   2.784
   72    HA   ABA  13           HA       ABA  13  -3.124   1.227   1.890
   73   2HB   ABA  13          2HB       ABA  13  -2.420   0.614   4.743
   74   1HG   ABA  13          1HG       ABA  13  -2.453   3.284   4.820
   75   2HG   ABA  13          2HG       ABA  13  -1.757   3.062   3.215
   76   3HG   ABA  13          3HG       ABA  13  -0.968   2.351   4.624
   77    H    LEU  14           H        LEU  14  -3.308  -0.533   0.687
   78    HA   LEU  14           HA       LEU  14  -2.863  -3.167   1.632
   79   1HB   LEU  14          1HB       LEU  14  -5.197  -2.470   2.530
   80   2HB   LEU  14          2HB       LEU  14  -5.717  -2.589   0.863
   81    HG   LEU  14           HG       LEU  14  -6.166  -4.594   2.373
   82   1HD1  LEU  14          1HD1      LEU  14  -6.493  -4.916   0.073
   83   2HD1  LEU  14          2HD1      LEU  14  -5.433  -6.234   0.575
   84   3HD1  LEU  14          3HD1      LEU  14  -4.763  -4.839  -0.269
   85   1HD2  LEU  14          1HD2      LEU  14  -4.511  -5.819   3.251
   86   2HD2  LEU  14          2HD2      LEU  14  -3.538  -4.365   3.024
   87   3HD2  LEU  14          3HD2      LEU  14  -3.494  -5.653   1.820
   88   1HN   ABA  15          1HN       ABA  15  -3.910  -0.847  -0.679
   89    HA   ABA  15           HA       ABA  15  -3.432  -2.699  -2.904
   90   2HB   ABA  15          2HB       ABA  15  -2.529   0.155  -3.131
   91   1HG   ABA  15          1HG       ABA  15  -0.867  -0.901  -4.650
   92   2HG   ABA  15          2HG       ABA  15  -2.539  -1.169  -5.140
   93   3HG   ABA  15          3HG       ABA  15  -1.635  -2.459  -4.346
   94   1HN   DHA  16          1HN       DHA  16  -4.449   0.569  -2.139
   95   2HB   DHA  16          2HB       DHA  16  -5.602   0.727  -5.230
   96   3HB   DHA  16          3HB       DHA  16  -7.205   1.614  -4.875
   97    H    GLU  17           H        GLU  17  -6.513  -0.083  -0.963
   98    HA   GLU  17           HA       GLU  17  -8.985   1.348  -0.473
   99   1HB   GLU  17          1HB       GLU  17  -8.693  -0.969   0.306
  100   2HB   GLU  17          2HB       GLU  17  -7.332  -0.468   1.297
  101   1HG   GLU  17          1HG       GLU  17  -8.818   0.921   2.643
  102   2HG   GLU  17          2HG       GLU  17 -10.185   0.416   1.649
  103    H    CYS  18           H        CYS  18  -5.619   1.513   0.363
  104    HA   CYS  18           HA       CYS  18  -6.058   3.804   2.123
  105   1HB   CYS  18          1HB       CYS  18  -3.560   2.281   1.389
  106   2HB   CYS  18          2HB       CYS  18  -3.561   3.732   2.377
  107    H    ILE  19           H        ILE  19  -3.213   3.572   0.157
  108    HA   ILE  19           HA       ILE  19  -3.936   6.115  -1.024
  109    HB   ILE  19           HB       ILE  19  -1.269   4.704  -1.084
  110   1HG1  ILE  19          1HG1      ILE  19  -2.247   6.939   0.710
  111   2HG1  ILE  19          2HG1      ILE  19  -2.038   5.263   1.206
  112   1HG2  ILE  19          1HG2      ILE  19  -2.279   7.053  -2.409
  113   2HG2  ILE  19          2HG2      ILE  19  -0.713   6.258  -2.575
  114   3HG2  ILE  19          3HG2      ILE  19  -0.956   7.476  -1.320
  115   1HD1  ILE  19          1HD1      ILE  19  -0.203   6.927   1.802
  116   2HD1  ILE  19          2HD1      ILE  19   0.240   6.854   0.097
  117   3HD1  ILE  19          3HD1      ILE  19   0.283   5.392   1.081
  118   1HN   TEE  20          1HN       TEE  20  -2.744   2.955  -2.076
  119    HB2  TEE  20           3HB      TEE  20  -3.652   0.813  -3.980
  120    HA   TEE  20           3HA      TEE  20  -4.297   2.607  -4.292
  Start of MODEL    6
    1   1H    CYS   1          1H        CYS   1  13.263   6.176  -1.108
    2   2H    CYS   1          2H        CYS   1  13.136   4.572  -0.575
    3   3H    CYS   1          3H        CYS   1  13.116   5.844   0.548
    4    HA   CYS   1           HA       CYS   1  11.017   6.602  -0.195
    5   1HB   CYS   1          1HB       CYS   1  11.800   5.816  -2.595
    6   2HB   CYS   1          2HB       CYS   1  10.901   4.363  -2.184
    7   1HN   ABA   2          1HN       ABA   2   9.210   3.261   0.623
    8    HA   ABA   2           HA       ABA   2   9.477   4.136  -2.026
    9   2HB   ABA   2          2HB       ABA   2   7.585   5.850  -0.416
   10   1HG   ABA   2          1HG       ABA   2   8.024   7.150  -2.751
   11   2HG   ABA   2          2HG       ABA   2   6.676   6.050  -2.465
   12   3HG   ABA   2          3HG       ABA   2   8.128   5.470  -3.280
   13    H    PHE   3           H        PHE   3   6.596   4.337   0.083
   14    HA   PHE   3           HA       PHE   3   5.700   1.734  -0.617
   15   1HB   PHE   3          1HB       PHE   3   3.505   2.468   0.366
   16   2HB   PHE   3          2HB       PHE   3   4.889   2.588   1.435
   17    HD1  PHE   3           HD1      PHE   3   3.841   4.168   2.947
   18    HD2  PHE   3           HD2      PHE   3   4.224   5.027  -1.201
   19    HE1  PHE   3           HE1      PHE   3   3.301   6.525   3.390
   20    HE2  PHE   3           HE2      PHE   3   3.679   7.386  -0.766
   21    HZ   PHE   3           HZ       PHE   3   3.095   8.080   1.659
   22   1HN   ABA   4          1HN       ABA   4   3.238   1.676  -1.425
   23    HA   ABA   4           HA       ABA   4   3.258   3.015  -4.039
   24   2HB   ABA   4          2HB       ABA   4   1.119   2.817  -2.029
   25   1HG   ABA   4          1HG       ABA   4   1.593   4.988  -2.493
   26   2HG   ABA   4          2HG       ABA   4   0.337   4.729  -3.702
   27   3HG   ABA   4          3HG       ABA   4   2.035   4.651  -4.167
   28    H    LEU   5           H        LEU   5   4.464   1.160  -4.762
   29    HA   LEU   5           HA       LEU   5   2.901  -1.329  -4.879
   30   1HB   LEU   5          1HB       LEU   5   4.572  -0.209  -7.139
   31   2HB   LEU   5          2HB       LEU   5   3.746  -1.754  -7.146
   32    HG   LEU   5           HG       LEU   5   2.425   0.962  -7.086
   33   1HD1  LEU   5          1HD1      LEU   5   3.504  -0.457  -9.216
   34   2HD1  LEU   5          2HD1      LEU   5   2.348   0.871  -9.305
   35   3HD1  LEU   5          3HD1      LEU   5   1.774  -0.796  -9.284
   36   1HD2  LEU   5          1HD2      LEU   5   1.279  -1.824  -7.020
   37   2HD2  LEU   5          2HD2      LEU   5   0.341  -0.396  -7.457
   38   3HD2  LEU   5          3HD2      LEU   5   1.046  -0.529  -5.847
   39    HA   PRO   6           HA       PRO   6   7.075  -1.978  -3.014
   40   1HB   PRO   6          1HB       PRO   6   5.632  -3.878  -1.306
   41   2HB   PRO   6          2HB       PRO   6   6.629  -2.495  -0.849
   42   1HG   PRO   6          1HG       PRO   6   3.953  -2.480  -0.547
   43   2HG   PRO   6          2HG       PRO   6   4.860  -1.014  -0.966
   44   1HD   PRO   6          1HD       PRO   6   3.272  -2.834  -2.742
   45   2HD   PRO   6          2HD       PRO   6   3.332  -1.057  -2.715
   46    H    GLY   7           H        GLY   7   5.136  -4.914  -2.557
   47   1HA   GLY   7          1HA       GLY   7   5.332  -6.493  -4.599
   48   2HA   GLY   7          2HA       GLY   7   7.053  -6.316  -4.296
   49    H    GLY   8           H        GLY   8   6.650  -6.236  -1.371
   50   1HA   GLY   8          1HA       GLY   8   5.383  -8.676  -0.599
   51   2HA   GLY   8          2HA       GLY   8   7.129  -8.860  -0.714
   52    H    GLY   9           H        GLY   9   5.272  -8.946   1.603
   53   1HA   GLY   9          1HA       GLY   9   5.987  -8.481   3.848
   54   2HA   GLY   9          2HA       GLY   9   6.703  -6.982   3.271
   55    H    GLY  10           H        GLY  10   5.454  -5.178   3.027
   56   1HA   GLY  10          1HA       GLY  10   2.653  -5.417   3.940
   57   2HA   GLY  10          2HA       GLY  10   3.675  -4.044   4.349
   58    H    VAL  11           H        VAL  11   1.160  -3.879   2.982
   59    HA   VAL  11           HA       VAL  11   2.062  -3.108   0.289
   60    HB   VAL  11           HB       VAL  11  -0.828  -3.500   1.009
   61   1HG1  VAL  11          1HG1      VAL  11   0.676  -2.851  -1.362
   62   2HG1  VAL  11          2HG1      VAL  11  -1.069  -2.828  -1.096
   63   3HG1  VAL  11          3HG1      VAL  11  -0.276  -4.319  -1.608
   64   1HG2  VAL  11          1HG2      VAL  11  -0.432  -5.662   1.409
   65   2HG2  VAL  11          2HG2      VAL  11   1.217  -5.565   0.792
   66   3HG2  VAL  11          3HG2      VAL  11  -0.129  -5.799  -0.324
   67    H    CYS  12           H        CYS  12   1.083  -1.240  -0.640
   68    HA   CYS  12           HA       CYS  12   1.258   1.068   0.932
   69   1HB   CYS  12          1HB       CYS  12   1.757   0.709  -1.483
   70   2HB   CYS  12          2HB       CYS  12   0.041   0.670  -1.746
   71   1HN   ABA  13          1HN       ABA  13  -0.343   0.568   2.616
   72    HA   ABA  13           HA       ABA  13  -3.055   1.292   1.810
   73   2HB   ABA  13          2HB       ABA  13  -3.589   1.820   3.994
   74   1HG   ABA  13          1HG       ABA  13  -0.746   2.397   4.512
   75   2HG   ABA  13          2HG       ABA  13  -2.142   3.477   4.497
   76   3HG   ABA  13          3HG       ABA  13  -1.383   2.992   2.980
   77    H    LEU  14           H        LEU  14  -3.348  -0.489   0.699
   78    HA   LEU  14           HA       LEU  14  -2.991  -3.108   1.707
   79   1HB   LEU  14          1HB       LEU  14  -5.180  -2.532   2.751
   80   2HB   LEU  14          2HB       LEU  14  -5.832  -2.221   1.154
   81    HG   LEU  14           HG       LEU  14  -5.520  -4.576   0.557
   82   1HD1  LEU  14          1HD1      LEU  14  -4.218  -5.961   1.705
   83   2HD1  LEU  14          2HD1      LEU  14  -5.075  -5.611   3.206
   84   3HD1  LEU  14          3HD1      LEU  14  -3.736  -4.583   2.698
   85   1HD2  LEU  14          1HD2      LEU  14  -7.134  -3.789   2.931
   86   2HD2  LEU  14          2HD2      LEU  14  -7.090  -5.486   2.452
   87   3HD2  LEU  14          3HD2      LEU  14  -7.662  -4.262   1.316
   88   1HN   ABA  15          1HN       ABA  15  -3.765  -0.777  -0.596
   89    HA   ABA  15           HA       ABA  15  -3.489  -2.652  -2.852
   90   2HB   ABA  15          2HB       ABA  15  -2.041  -0.260  -2.228
   91   1HG   ABA  15          1HG       ABA  15  -2.020  -1.743  -4.852
   92   2HG   ABA  15          2HG       ABA  15  -1.228  -2.357  -3.401
   93   3HG   ABA  15          3HG       ABA  15  -0.705  -0.832  -4.114
   94   1HN   DHA  16          1HN       DHA  16  -4.507   0.602  -2.182
   95   2HB   DHA  16          2HB       DHA  16  -5.857   0.643  -5.092
   96   3HB   DHA  16          3HB       DHA  16  -7.437   1.528  -4.674
   97    H    GLU  17           H        GLU  17  -6.570  -0.112  -0.784
   98    HA   GLU  17           HA       GLU  17  -9.012   1.326  -0.180
   99   1HB   GLU  17          1HB       GLU  17  -8.599  -1.013   0.594
  100   2HB   GLU  17          2HB       GLU  17  -7.294  -0.410   1.605
  101   1HG   GLU  17          1HG       GLU  17  -8.961   1.019   2.775
  102   2HG   GLU  17          2HG       GLU  17 -10.225   0.195   1.861
  103    H    CYS  18           H        CYS  18  -5.618   1.595   0.335
  104    HA   CYS  18           HA       CYS  18  -5.981   3.917   2.096
  105   1HB   CYS  18          1HB       CYS  18  -3.494   2.383   1.325
  106   2HB   CYS  18          2HB       CYS  18  -3.481   3.865   2.269
  107    H    ILE  19           H        ILE  19  -3.190   3.653   0.084
  108    HA   ILE  19           HA       ILE  19  -3.905   6.100  -1.231
  109    HB   ILE  19           HB       ILE  19  -1.411   4.444  -1.623
  110   1HG1  ILE  19          1HG1      ILE  19  -1.909   6.797   0.220
  111   2HG1  ILE  19          2HG1      ILE  19  -1.733   5.125   0.736
  112   1HG2  ILE  19          1HG2      ILE  19  -2.349   6.534  -3.133
  113   2HG2  ILE  19          2HG2      ILE  19  -0.660   6.045  -3.003
  114   3HG2  ILE  19          3HG2      ILE  19  -1.283   7.341  -1.984
  115   1HD1  ILE  19          1HD1      ILE  19   0.387   5.755   1.101
  116   2HD1  ILE  19          2HD1      ILE  19   0.302   7.089  -0.050
  117   3HD1  ILE  19          3HD1      ILE  19   0.562   5.442  -0.626
  118   1HN   TEE  20          1HN       TEE  20  -2.415   3.217  -2.635
  119    HB2  TEE  20           3HB      TEE  20  -3.977   0.836  -4.429
  120    HA   TEE  20           3HA      TEE  20  -4.526   2.575  -4.457
  Start of MODEL    7
    1   1H    CYS   1          1H        CYS   1   8.982   0.275   1.201
    2   2H    CYS   1          2H        CYS   1  10.493   0.710   1.839
    3   3H    CYS   1          3H        CYS   1  10.320   0.450   0.173
    4    HA   CYS   1           HA       CYS   1   8.461   2.326   0.625
    5   1HB   CYS   1          1HB       CYS   1   9.194   2.647   2.909
    6   2HB   CYS   1          2HB       CYS   1  10.860   2.857   2.384
    7   1HN   ABA   2          1HN       ABA   2  10.172   4.199  -1.810
    8    HA   ABA   2           HA       ABA   2   8.167   5.162  -1.388
    9   2HB   ABA   2          2HB       ABA   2   7.180   4.953   0.944
   10   1HG   ABA   2          1HG       ABA   2   8.830   6.459   1.932
   11   2HG   ABA   2          2HG       ABA   2   8.532   6.857   0.241
   12   3HG   ABA   2          3HG       ABA   2  10.000   5.994   0.694
   13    H    PHE   3           H        PHE   3   5.911   4.315  -0.030
   14    HA   PHE   3           HA       PHE   3   5.417   1.551  -0.641
   15   1HB   PHE   3          1HB       PHE   3   3.066   2.136   0.147
   16   2HB   PHE   3          2HB       PHE   3   4.358   2.295   1.328
   17    HD1  PHE   3           HD1      PHE   3   4.427   4.208   2.609
   18    HD2  PHE   3           HD2      PHE   3   2.525   4.325  -1.191
   19    HE1  PHE   3           HE1      PHE   3   3.734   6.527   3.035
   20    HE2  PHE   3           HE2      PHE   3   1.827   6.644  -0.777
   21    HZ   PHE   3           HZ       PHE   3   2.419   7.731   1.410
   22   1HN   ABA   4          1HN       ABA   4   2.862   1.518  -1.523
   23    HA   ABA   4           HA       ABA   4   3.095   2.586  -4.250
   24   2HB   ABA   4          2HB       ABA   4   0.742   2.529  -2.425
   25   1HG   ABA   4          1HG       ABA   4   0.946   4.710  -2.777
   26   2HG   ABA   4          2HG       ABA   4   0.497   4.449  -4.462
   27   3HG   ABA   4          3HG       ABA   4   2.197   4.434  -3.990
   28    H    LEU   5           H        LEU   5   4.026   0.816  -5.136
   29    HA   LEU   5           HA       LEU   5   2.803  -1.777  -4.535
   30   1HB   LEU   5          1HB       LEU   5   3.383  -2.555  -6.858
   31   2HB   LEU   5          2HB       LEU   5   2.018  -1.467  -6.735
   32    HG   LEU   5           HG       LEU   5   4.712  -0.358  -7.425
   33   1HD1  LEU   5          1HD1      LEU   5   2.799  -1.613  -9.389
   34   2HD1  LEU   5          2HD1      LEU   5   4.357  -2.292  -8.914
   35   3HD1  LEU   5          3HD1      LEU   5   4.289  -0.756  -9.775
   36   1HD2  LEU   5          1HD2      LEU   5   1.892   0.371  -8.220
   37   2HD2  LEU   5          2HD2      LEU   5   3.357   1.268  -8.628
   38   3HD2  LEU   5          3HD2      LEU   5   2.831   1.153  -6.946
   39    HA   PRO   6           HA       PRO   6   7.249  -1.861  -3.721
   40   1HB   PRO   6          1HB       PRO   6   7.019  -2.335  -1.039
   41   2HB   PRO   6          2HB       PRO   6   6.957  -0.726  -1.761
   42   1HG   PRO   6          1HG       PRO   6   4.835  -2.218  -0.478
   43   2HG   PRO   6          2HG       PRO   6   4.814  -0.545  -1.057
   44   1HD   PRO   6          1HD       PRO   6   3.780  -2.980  -2.337
   45   2HD   PRO   6          2HD       PRO   6   3.402  -1.280  -2.681
   46    H    GLY   7           H        GLY   7   8.702  -3.495  -2.919
   47   1HA   GLY   7          1HA       GLY   7   7.479  -6.188  -2.906
   48   2HA   GLY   7          2HA       GLY   7   9.062  -5.832  -3.588
   49    H    GLY   8           H        GLY   8   7.915  -4.455  -0.589
   50   1HA   GLY   8          1HA       GLY   8   8.942  -6.302   1.234
   51   2HA   GLY   8          2HA       GLY   8  10.241  -5.193   0.816
   52    H    GLY   9           H        GLY   9   9.169  -5.460   3.400
   53   1HA   GLY   9          1HA       GLY   9   8.831  -3.899   5.088
   54   2HA   GLY   9          2HA       GLY   9   8.461  -2.689   3.870
   55    H    GLY  10           H        GLY  10   6.382  -2.216   3.437
   56   1HA   GLY  10          1HA       GLY  10   4.305  -3.978   4.554
   57   2HA   GLY  10          2HA       GLY  10   4.266  -2.246   4.868
   58    H    VAL  11           H        VAL  11   2.125  -2.356   3.827
   59    HA   VAL  11           HA       VAL  11   2.424  -2.339   0.894
   60    HB   VAL  11           HB       VAL  11  -0.284  -2.724   2.100
   61   1HG1  VAL  11          1HG1      VAL  11  -0.795  -2.929  -0.042
   62   2HG1  VAL  11          2HG1      VAL  11   0.250  -4.344  -0.164
   63   3HG1  VAL  11          3HG1      VAL  11   0.902  -2.734  -0.482
   64   1HG2  VAL  11          1HG2      VAL  11   1.194  -5.198   1.451
   65   2HG2  VAL  11          2HG2      VAL  11  -0.038  -4.897   2.675
   66   3HG2  VAL  11          3HG2      VAL  11   1.633  -4.406   2.964
   67    H    CYS  12           H        CYS  12   0.937  -0.927  -0.235
   68    HA   CYS  12           HA       CYS  12   0.947   1.725   0.803
   69   1HB   CYS  12          1HB       CYS  12   1.353   0.742  -1.547
   70   2HB   CYS  12          2HB       CYS  12  -0.377   0.719  -1.637
   71   1HN   ABA  13          1HN       ABA  13  -0.528   0.662   2.598
   72    HA   ABA  13           HA       ABA  13  -3.325   1.138   1.884
   73   2HB   ABA  13          2HB       ABA  13  -2.593   0.371   4.665
   74   1HG   ABA  13          1HG       ABA  13  -2.196   2.843   5.143
   75   2HG   ABA  13          2HG       ABA  13  -1.895   3.010   3.412
   76   3HG   ABA  13          3HG       ABA  13  -0.877   1.948   4.387
   77    H    LEU  14           H        LEU  14  -3.361  -0.614   0.584
   78    HA   LEU  14           HA       LEU  14  -2.604  -3.213   1.438
   79   1HB   LEU  14          1HB       LEU  14  -4.956  -2.821   2.416
   80   2HB   LEU  14          2HB       LEU  14  -5.516  -2.885   0.763
   81    HG   LEU  14           HG       LEU  14  -5.735  -5.014   2.144
   82   1HD1  LEU  14          1HD1      LEU  14  -5.593  -6.336   0.277
   83   2HD1  LEU  14          2HD1      LEU  14  -4.120  -5.555  -0.296
   84   3HD1  LEU  14          3HD1      LEU  14  -5.669  -4.727  -0.445
   85   1HD2  LEU  14          1HD2      LEU  14  -2.775  -5.169   1.599
   86   2HD2  LEU  14          2HD2      LEU  14  -3.775  -6.418   2.343
   87   3HD2  LEU  14          3HD2      LEU  14  -3.508  -4.886   3.182
   88   1HN   ABA  15          1HN       ABA  15  -4.248  -1.096  -0.770
   89    HA   ABA  15           HA       ABA  15  -3.672  -2.725  -3.102
   90   2HB   ABA  15          2HB       ABA  15  -2.711   0.084  -3.304
   91   1HG   ABA  15          1HG       ABA  15  -2.389  -2.451  -4.677
   92   2HG   ABA  15          2HG       ABA  15  -0.852  -1.629  -4.409
   93   3HG   ABA  15          3HG       ABA  15  -2.154  -0.806  -5.268
   94   1HN   DHA  16          1HN       DHA  16  -4.465   0.538  -2.106
   95   2HB   DHA  16          2HB       DHA  16  -5.678   1.042  -5.109
   96   3HB   DHA  16          3HB       DHA  16  -7.243   1.945  -4.638
   97    H    GLU  17           H        GLU  17  -6.436   0.002  -0.828
   98    HA   GLU  17           HA       GLU  17  -8.960   1.297  -0.260
   99   1HB   GLU  17          1HB       GLU  17  -8.421  -1.054   0.446
  100   2HB   GLU  17          2HB       GLU  17  -7.241  -0.391   1.568
  101   1HG   GLU  17          1HG       GLU  17  -8.993   0.775   2.765
  102   2HG   GLU  17          2HG       GLU  17 -10.193   0.193   1.613
  103    H    CYS  18           H        CYS  18  -5.600   1.663   0.427
  104    HA   CYS  18           HA       CYS  18  -6.120   3.928   2.228
  105   1HB   CYS  18          1HB       CYS  18  -3.452   2.692   1.563
  106   2HB   CYS  18          2HB       CYS  18  -3.815   3.807   2.868
  107    H    ILE  19           H        ILE  19  -3.336   3.389   0.162
  108    HA   ILE  19           HA       ILE  19  -3.829   5.964  -1.079
  109    HB   ILE  19           HB       ILE  19  -1.340   4.272  -1.275
  110   1HG1  ILE  19          1HG1      ILE  19  -1.788   4.977   1.046
  111   2HG1  ILE  19          2HG1      ILE  19  -0.370   5.785   0.387
  112   1HG2  ILE  19          1HG2      ILE  19  -2.105   6.314  -2.898
  113   2HG2  ILE  19          2HG2      ILE  19  -0.432   5.858  -2.578
  114   3HG2  ILE  19          3HG2      ILE  19  -1.177   7.173  -1.668
  115   1HD1  ILE  19          1HD1      ILE  19  -3.072   7.078   0.379
  116   2HD1  ILE  19          2HD1      ILE  19  -1.486   7.831   0.206
  117   3HD1  ILE  19          3HD1      ILE  19  -1.986   7.174   1.766
  118   1HN   TEE  20          1HN       TEE  20  -2.167   3.191  -2.473
  119    HB2  TEE  20           3HB      TEE  20  -3.902   0.883  -4.341
  120    HA   TEE  20           3HA      TEE  20  -4.239   2.675  -4.362
  Start of MODEL    8
    1   1H    CYS   1          1H        CYS   1  12.756   6.539  -1.986
    2   2H    CYS   1          2H        CYS   1  12.910   4.867  -1.734
    3   3H    CYS   1          3H        CYS   1  13.084   5.939  -0.431
    4    HA   CYS   1           HA       CYS   1  10.860   6.351  -0.257
    5   1HB   CYS   1          1HB       CYS   1  10.997   6.780  -2.867
    6   2HB   CYS   1          2HB       CYS   1  10.272   5.183  -2.953
    7   1HN   ABA   2          1HN       ABA   2   9.393   2.779  -0.639
    8    HA   ABA   2           HA       ABA   2   8.905   4.747  -2.573
    9   2HB   ABA   2          2HB       ABA   2   7.510   5.354   0.036
   10   1HG   ABA   2          1HG       ABA   2   6.135   6.385  -1.400
   11   2HG   ABA   2          2HG       ABA   2   7.301   6.320  -2.721
   12   3HG   ABA   2          3HG       ABA   2   7.410   7.599  -1.510
   13    H    PHE   3           H        PHE   3   6.634   3.849  -0.005
   14    HA   PHE   3           HA       PHE   3   5.666   1.530  -1.277
   15   1HB   PHE   3          1HB       PHE   3   3.652   1.845   0.240
   16   2HB   PHE   3          2HB       PHE   3   5.213   1.678   1.027
   17    HD1  PHE   3           HD1      PHE   3   4.851   2.782   3.078
   18    HD2  PHE   3           HD2      PHE   3   3.791   4.693  -0.572
   19    HE1  PHE   3           HE1      PHE   3   4.438   4.876   4.296
   20    HE2  PHE   3           HE2      PHE   3   3.376   6.788   0.641
   21    HZ   PHE   3           HZ       PHE   3   3.682   6.825   3.170
   22   1HN   ABA   4          1HN       ABA   4   3.425   1.243  -2.009
   23    HA   ABA   4           HA       ABA   4   2.861   3.137  -4.120
   24   2HB   ABA   4          2HB       ABA   4   0.942   2.569  -1.884
   25   1HG   ABA   4          1HG       ABA   4   0.356   5.012  -2.489
   26   2HG   ABA   4          2HG       ABA   4   1.874   4.979  -3.389
   27   3HG   ABA   4          3HG       ABA   4   1.872   4.673  -1.652
   28    H    LEU   5           H        LEU   5   3.885   1.198  -5.041
   29    HA   LEU   5           HA       LEU   5   2.109  -1.131  -5.132
   30   1HB   LEU   5          1HB       LEU   5   2.834  -1.595  -7.464
   31   2HB   LEU   5          2HB       LEU   5   1.824  -0.174  -7.304
   32    HG   LEU   5           HG       LEU   5   4.812   0.101  -7.410
   33   1HD1  LEU   5          1HD1      LEU   5   4.930  -0.520  -9.531
   34   2HD1  LEU   5          2HD1      LEU   5   3.619   0.578  -9.958
   35   3HD1  LEU   5          3HD1      LEU   5   3.257  -1.070  -9.443
   36   1HD2  LEU   5          1HD2      LEU   5   3.055   1.960  -6.858
   37   2HD2  LEU   5          2HD2      LEU   5   2.805   1.963  -8.606
   38   3HD2  LEU   5          3HD2      LEU   5   4.403   2.307  -7.942
   39    HA   PRO   6           HA       PRO   6   6.278  -2.299  -3.815
   40   1HB   PRO   6          1HB       PRO   6   5.688  -3.002  -1.304
   41   2HB   PRO   6          2HB       PRO   6   5.738  -1.305  -1.795
   42   1HG   PRO   6          1HG       PRO   6   3.413  -3.011  -1.155
   43   2HG   PRO   6          2HG       PRO   6   3.566  -1.249  -1.095
   44   1HD   PRO   6          1HD       PRO   6   2.425  -2.874  -3.186
   45   2HD   PRO   6          2HD       PRO   6   2.522  -1.104  -3.095
   46    H    GLY   7           H        GLY   7   6.543  -4.360  -1.934
   47   1HA   GLY   7          1HA       GLY   7   5.094  -6.700  -2.652
   48   2HA   GLY   7          2HA       GLY   7   6.633  -6.625  -3.500
   49    H    GLY   8           H        GLY   8   5.069  -6.901  -0.404
   50   1HA   GLY   8          1HA       GLY   8   7.168  -8.446   0.708
   51   2HA   GLY   8          2HA       GLY   8   7.268  -6.789   1.288
   52    H    GLY   9           H        GLY   9   6.850  -7.544   3.418
   53   1HA   GLY   9          1HA       GLY   9   4.534  -9.032   4.102
   54   2HA   GLY   9          2HA       GLY   9   5.539  -8.119   5.217
   55    H    GLY  10           H        GLY  10   5.146  -5.601   3.761
   56   1HA   GLY  10          1HA       GLY  10   2.352  -5.105   4.590
   57   2HA   GLY  10          2HA       GLY  10   3.654  -3.945   4.809
   58    H    VAL  11           H        VAL  11   1.129  -3.608   3.407
   59    HA   VAL  11           HA       VAL  11   2.197  -3.034   0.719
   60    HB   VAL  11           HB       VAL  11  -0.736  -3.470   1.265
   61   1HG1  VAL  11          1HG1      VAL  11  -0.146  -2.255  -0.776
   62   2HG1  VAL  11          2HG1      VAL  11  -0.850  -3.830  -1.149
   63   3HG1  VAL  11          3HG1      VAL  11   0.894  -3.589  -1.275
   64   1HG2  VAL  11          1HG2      VAL  11  -0.614  -5.713   1.020
   65   2HG2  VAL  11          2HG2      VAL  11   1.006  -5.473   1.675
   66   3HG2  VAL  11          3HG2      VAL  11   0.772  -5.630  -0.067
   67    H    CYS  12           H        CYS  12   1.225  -1.168  -0.315
   68    HA   CYS  12           HA       CYS  12   1.235   1.152   1.264
   69   1HB   CYS  12          1HB       CYS  12   1.943   0.924  -1.077
   70   2HB   CYS  12          2HB       CYS  12   0.279   0.668  -1.514
   71   1HN   ABA  13          1HN       ABA  13  -0.477   0.505   2.822
   72    HA   ABA  13           HA       ABA  13  -3.133   1.235   1.850
   73   2HB   ABA  13          2HB       ABA  13  -2.552   0.656   4.734
   74   1HG   ABA  13          1HG       ABA  13  -1.290   2.458   5.026
   75   2HG   ABA  13          2HG       ABA  13  -2.501   3.473   4.241
   76   3HG   ABA  13          3HG       ABA  13  -1.251   2.685   3.277
   77    H    LEU  14           H        LEU  14  -3.354  -0.561   0.700
   78    HA   LEU  14           HA       LEU  14  -3.127  -3.202   1.749
   79   1HB   LEU  14          1HB       LEU  14  -5.361  -2.589   2.613
   80   2HB   LEU  14          2HB       LEU  14  -5.871  -2.168   0.988
   81    HG   LEU  14           HG       LEU  14  -5.491  -4.565   0.340
   82   1HD1  LEU  14          1HD1      LEU  14  -5.743  -5.638   2.987
   83   2HD1  LEU  14          2HD1      LEU  14  -4.264  -4.687   2.849
   84   3HD1  LEU  14          3HD1      LEU  14  -4.566  -6.018   1.730
   85   1HD2  LEU  14          1HD2      LEU  14  -7.716  -4.211   0.565
   86   2HD2  LEU  14          2HD2      LEU  14  -7.565  -3.575   2.201
   87   3HD2  LEU  14          3HD2      LEU  14  -7.499  -5.315   1.923
   88   1HN   ABA  15          1HN       ABA  15  -3.949  -0.895  -0.602
   89    HA   ABA  15           HA       ABA  15  -3.478  -2.727  -2.858
   90   2HB   ABA  15          2HB       ABA  15  -2.053  -0.345  -2.142
   91   1HG   ABA  15          1HG       ABA  15  -1.948  -1.785  -4.790
   92   2HG   ABA  15          2HG       ABA  15  -1.187  -2.407  -3.325
   93   3HG   ABA  15          3HG       ABA  15  -0.657  -0.869  -4.009
   94   1HN   DHA  16          1HN       DHA  16  -4.363   0.581  -2.477
   95   2HB   DHA  16          2HB       DHA  16  -5.610   0.960  -5.204
   96   3HB   DHA  16          3HB       DHA  16  -7.266   1.690  -4.781
   97    H    GLU  17           H        GLU  17  -6.060   0.337  -0.848
   98    HA   GLU  17           HA       GLU  17  -8.805   1.229  -0.300
   99   1HB   GLU  17          1HB       GLU  17  -8.154  -1.166   0.299
  100   2HB   GLU  17          2HB       GLU  17  -7.073  -0.474   1.500
  101   1HG   GLU  17          1HG       GLU  17  -9.002   0.606   2.582
  102   2HG   GLU  17          2HG       GLU  17 -10.065  -0.151   1.397
  103    H    CYS  18           H        CYS  18  -5.534   1.926  -0.022
  104    HA   CYS  18           HA       CYS  18  -6.046   3.967   2.035
  105   1HB   CYS  18          1HB       CYS  18  -3.374   2.736   1.373
  106   2HB   CYS  18          2HB       CYS  18  -3.710   3.885   2.653
  107    H    ILE  19           H        ILE  19  -3.245   3.533  -0.060
  108    HA   ILE  19           HA       ILE  19  -3.823   6.152  -1.167
  109    HB   ILE  19           HB       ILE  19  -1.220   4.647  -1.309
  110   1HG1  ILE  19          1HG1      ILE  19  -1.796   5.209   1.014
  111   2HG1  ILE  19          2HG1      ILE  19  -0.450   6.191   0.447
  112   1HG2  ILE  19          1HG2      ILE  19  -0.270   6.793  -1.977
  113   2HG2  ILE  19          2HG2      ILE  19  -1.867   7.537  -1.894
  114   3HG2  ILE  19          3HG2      ILE  19  -1.536   6.292  -3.099
  115   1HD1  ILE  19          1HD1      ILE  19  -2.241   7.961  -0.079
  116   2HD1  ILE  19          2HD1      ILE  19  -1.778   7.694   1.602
  117   3HD1  ILE  19          3HD1      ILE  19  -3.276   7.003   0.978
  118   1HN   TEE  20          1HN       TEE  20  -2.644   3.005  -2.270
  119    HB2  TEE  20           3HB      TEE  20  -2.066   1.176  -4.163
  120    HA   TEE  20           3HA      TEE  20  -4.305   2.637  -4.398
  Start of MODEL    9
    1   1H    CYS   1          1H        CYS   1  11.021   8.528   1.225
    2   2H    CYS   1          2H        CYS   1  11.790   7.097   0.751
    3   3H    CYS   1          3H        CYS   1  10.806   7.111   2.134
    4    HA   CYS   1           HA       CYS   1   9.212   8.052   0.097
    5   1HB   CYS   1          1HB       CYS   1  11.235   6.908  -1.171
    6   2HB   CYS   1          2HB       CYS   1  10.377   5.428  -0.763
    7   1HN   ABA   2          1HN       ABA   2   7.544   4.685   1.058
    8    HA   ABA   2           HA       ABA   2   9.063   4.899  -1.282
    9   2HB   ABA   2          2HB       ABA   2   6.556   6.589  -1.309
   10   1HG   ABA   2          1HG       ABA   2   8.237   5.428  -3.421
   11   2HG   ABA   2          2HG       ABA   2   7.867   7.141  -3.621
   12   3HG   ABA   2          3HG       ABA   2   6.559   5.968  -3.468
   13    H    PHE   3           H        PHE   3   5.799   4.593   0.026
   14    HA   PHE   3           HA       PHE   3   5.588   1.912  -0.916
   15   1HB   PHE   3          1HB       PHE   3   3.194   2.157   0.005
   16   2HB   PHE   3          2HB       PHE   3   4.534   2.247   1.138
   17    HD1  PHE   3           HD1      PHE   3   3.698   3.567   2.884
   18    HD2  PHE   3           HD2      PHE   3   3.243   4.869  -1.144
   19    HE1  PHE   3           HE1      PHE   3   2.850   5.731   3.683
   20    HE2  PHE   3           HE2      PHE   3   2.405   7.040  -0.352
   21    HZ   PHE   3           HZ       PHE   3   2.206   7.449   2.131
   22   1HN   ABA   4          1HN       ABA   4   3.066   1.527  -1.686
   23    HA   ABA   4           HA       ABA   4   2.933   2.848  -4.296
   24   2HB   ABA   4          2HB       ABA   4   0.872   2.707  -2.225
   25   1HG   ABA   4          1HG       ABA   4  -0.095   4.473  -3.859
   26   2HG   ABA   4          2HG       ABA   4   1.477   4.345  -4.647
   27   3HG   ABA   4          3HG       ABA   4   1.375   4.836  -2.955
   28    H    LEU   5           H        LEU   5   4.188   1.013  -4.953
   29    HA   LEU   5           HA       LEU   5   2.693  -1.525  -4.983
   30   1HB   LEU   5          1HB       LEU   5   4.441  -0.395  -7.174
   31   2HB   LEU   5          2HB       LEU   5   3.856  -2.046  -7.138
   32    HG   LEU   5           HG       LEU   5   2.124   0.423  -7.327
   33   1HD1  LEU   5          1HD1      LEU   5   3.105   0.228  -9.421
   34   2HD1  LEU   5          2HD1      LEU   5   1.620  -0.708  -9.597
   35   3HD1  LEU   5          3HD1      LEU   5   3.159  -1.533  -9.345
   36   1HD2  LEU   5          1HD2      LEU   5   1.502  -2.500  -7.134
   37   2HD2  LEU   5          2HD2      LEU   5   0.395  -1.377  -7.923
   38   3HD2  LEU   5          3HD2      LEU   5   0.814  -1.157  -6.223
   39    HA   PRO   6           HA       PRO   6   6.704  -2.279  -3.021
   40   1HB   PRO   6          1HB       PRO   6   5.776  -3.351  -0.742
   41   2HB   PRO   6          2HB       PRO   6   5.709  -1.613  -1.043
   42   1HG   PRO   6          1HG       PRO   6   3.532  -3.599  -1.031
   43   2HG   PRO   6          2HG       PRO   6   3.461  -1.853  -0.758
   44   1HD   PRO   6          1HD       PRO   6   2.881  -3.306  -3.170
   45   2HD   PRO   6          2HD       PRO   6   2.787  -1.554  -2.897
   46    H    GLY   7           H        GLY   7   7.012  -4.495  -1.401
   47   1HA   GLY   7          1HA       GLY   7   5.960  -6.906  -2.435
   48   2HA   GLY   7          2HA       GLY   7   7.504  -6.557  -3.207
   49    H    GLY   8           H        GLY   8   6.445  -5.902   0.106
   50   1HA   GLY   8          1HA       GLY   8   8.616  -7.679   1.032
   51   2HA   GLY   8          2HA       GLY   8   8.342  -6.093   1.738
   52    H    GLY   9           H        GLY   9   6.987  -5.922   3.417
   53   1HA   GLY   9          1HA       GLY   9   5.337  -8.299   4.044
   54   2HA   GLY   9          2HA       GLY   9   6.155  -7.339   5.270
   55    H    GLY  10           H        GLY  10   5.518  -4.813   3.954
   56   1HA   GLY  10          1HA       GLY  10   2.665  -4.688   4.697
   57   2HA   GLY  10          2HA       GLY  10   3.806  -3.362   4.886
   58    H    VAL  11           H        VAL  11   1.276  -3.338   3.483
   59    HA   VAL  11           HA       VAL  11   2.246  -2.881   0.735
   60    HB   VAL  11           HB       VAL  11  -0.661  -3.303   1.411
   61   1HG1  VAL  11          1HG1      VAL  11  -0.156  -4.346  -1.080
   62   2HG1  VAL  11          2HG1      VAL  11   0.937  -2.961  -1.013
   63   3HG1  VAL  11          3HG1      VAL  11  -0.793  -2.735  -0.749
   64   1HG2  VAL  11          1HG2      VAL  11  -0.327  -5.447   1.882
   65   2HG2  VAL  11          2HG2      VAL  11   1.409  -5.269   1.627
   66   3HG2  VAL  11          3HG2      VAL  11   0.355  -5.672   0.273
   67    H    CYS  12           H        CYS  12   0.971  -1.198  -0.426
   68    HA   CYS  12           HA       CYS  12   1.154   1.280   0.894
   69   1HB   CYS  12          1HB       CYS  12   1.568   0.682  -1.497
   70   2HB   CYS  12          2HB       CYS  12  -0.154   0.565  -1.673
   71   1HN   ABA  13          1HN       ABA  13  -0.416   0.550   2.672
   72    HA   ABA  13           HA       ABA  13  -3.131   1.334   1.932
   73   2HB   ABA  13          2HB       ABA  13  -2.608   0.594   4.748
   74   1HG   ABA  13          1HG       ABA  13  -1.084   2.705   3.375
   75   2HG   ABA  13          2HG       ABA  13  -0.729   1.837   4.868
   76   3HG   ABA  13          3HG       ABA  13  -1.863   3.188   4.883
   77    H    LEU  14           H        LEU  14  -3.346  -0.440   0.696
   78    HA   LEU  14           HA       LEU  14  -3.089  -3.084   1.702
   79   1HB   LEU  14          1HB       LEU  14  -5.338  -2.475   2.568
   80   2HB   LEU  14          2HB       LEU  14  -5.847  -2.104   0.936
   81    HG   LEU  14           HG       LEU  14  -5.529  -4.473   0.312
   82   1HD1  LEU  14          1HD1      LEU  14  -3.820  -5.067   1.938
   83   2HD1  LEU  14          2HD1      LEU  14  -5.208  -6.145   2.058
   84   3HD1  LEU  14          3HD1      LEU  14  -4.981  -4.865   3.250
   85   1HD2  LEU  14          1HD2      LEU  14  -7.699  -4.508   0.751
   86   2HD2  LEU  14          2HD2      LEU  14  -7.508  -3.398   2.108
   87   3HD2  LEU  14          3HD2      LEU  14  -7.302  -5.134   2.351
   88   1HN   ABA  15          1HN       ABA  15  -3.802  -0.739  -0.681
   89    HA   ABA  15           HA       ABA  15  -3.390  -2.659  -2.872
   90   2HB   ABA  15          2HB       ABA  15  -2.603   0.201  -3.240
   91   1HG   ABA  15          1HG       ABA  15  -0.798  -0.898  -4.582
   92   2HG   ABA  15          2HG       ABA  15  -2.438  -1.229  -5.141
   93   3HG   ABA  15          3HG       ABA  15  -1.555  -2.447  -4.220
   94   1HN   DHA  16          1HN       DHA  16  -4.429   0.607  -2.154
   95   2HB   DHA  16          2HB       DHA  16  -5.690   0.747  -5.199
   96   3HB   DHA  16          3HB       DHA  16  -7.307   1.583  -4.784
   97    H    GLU  17           H        GLU  17  -6.392  -0.066  -0.883
   98    HA   GLU  17           HA       GLU  17  -8.930   1.216  -0.329
   99   1HB   GLU  17          1HB       GLU  17  -8.206  -1.132   0.444
  100   2HB   GLU  17          2HB       GLU  17  -7.203  -0.307   1.627
  101   1HG   GLU  17          1HG       GLU  17 -10.184   0.046   1.411
  102   2HG   GLU  17          2HG       GLU  17  -9.399  -1.115   2.476
  103    H    CYS  18           H        CYS  18  -5.552   1.464   0.584
  104    HA   CYS  18           HA       CYS  18  -6.049   3.864   2.174
  105   1HB   CYS  18          1HB       CYS  18  -3.477   2.431   1.478
  106   2HB   CYS  18          2HB       CYS  18  -3.585   3.860   2.490
  107    H    ILE  19           H        ILE  19  -3.170   3.636   0.292
  108    HA   ILE  19           HA       ILE  19  -3.856   6.051  -1.077
  109    HB   ILE  19           HB       ILE  19  -1.344   4.407  -1.425
  110   1HG1  ILE  19          1HG1      ILE  19  -0.433   6.431  -0.010
  111   2HG1  ILE  19          2HG1      ILE  19  -2.099   6.534   0.552
  112   1HG2  ILE  19          1HG2      ILE  19  -1.212   7.282  -1.879
  113   2HG2  ILE  19          2HG2      ILE  19  -2.309   6.453  -2.983
  114   3HG2  ILE  19          3HG2      ILE  19  -0.623   5.950  -2.872
  115   1HD1  ILE  19          1HD1      ILE  19  -1.963   4.590   1.727
  116   2HD1  ILE  19          2HD1      ILE  19  -0.289   5.133   1.837
  117   3HD1  ILE  19          3HD1      ILE  19  -0.742   3.898   0.660
  118   1HN   TEE  20          1HN       TEE  20  -2.241   3.285  -2.524
  119    HB2  TEE  20           HB2      TEE  20  -2.319   1.091  -3.862
  120    HA   TEE  20           3HA      TEE  20  -4.393   2.589  -4.364
  Start of MODEL   10
    1   1H    CYS   1          1H        CYS   1  10.815   2.322  -2.074
    2   2H    CYS   1          2H        CYS   1  10.281   2.367  -0.466
    3   3H    CYS   1          3H        CYS   1  11.743   3.115  -0.895
    4    HA   CYS   1           HA       CYS   1   8.994   3.944  -1.534
    5   1HB   CYS   1          1HB       CYS   1   9.871   4.757   0.561
    6   2HB   CYS   1          2HB       CYS   1  11.363   5.276  -0.215
    7   1HN   ABA   2          1HN       ABA   2   9.823   5.829  -4.380
    8    HA   ABA   2           HA       ABA   2   7.707   6.322  -3.746
    9   2HB   ABA   2          2HB       ABA   2   7.133   6.242  -1.269
   10   1HG   ABA   2          1HG       ABA   2   7.846   8.285  -2.413
   11   2HG   ABA   2          2HG       ABA   2   9.531   7.875  -2.090
   12   3HG   ABA   2          3HG       ABA   2   8.439   8.232  -0.753
   13    H    PHE   3           H        PHE   3   6.243   5.031  -1.550
   14    HA   PHE   3           HA       PHE   3   6.214   2.209  -2.149
   15   1HB   PHE   3          1HB       PHE   3   4.251   2.245  -0.530
   16   2HB   PHE   3          2HB       PHE   3   5.798   2.763   0.117
   17    HD1  PHE   3           HD1      PHE   3   5.587   4.432   1.647
   18    HD2  PHE   3           HD2      PHE   3   3.039   4.453  -1.755
   19    HE1  PHE   3           HE1      PHE   3   4.572   6.530   2.421
   20    HE2  PHE   3           HE2      PHE   3   2.023   6.550  -0.990
   21    HZ   PHE   3           HZ       PHE   3   2.781   7.589   1.101
   22   1HN   ABA   4          1HN       ABA   4   3.365   1.855  -1.946
   23    HA   ABA   4           HA       ABA   4   2.521   2.870  -4.570
   24   2HB   ABA   4          2HB       ABA   4   0.325   2.107  -2.801
   25   1HG   ABA   4          1HG       ABA   4   0.157   4.817  -3.362
   26   2HG   ABA   4          2HG       ABA   4  -0.564   3.510  -4.303
   27   3HG   ABA   4          3HG       ABA   4   1.018   4.150  -4.750
   28    H    LEU   5           H        LEU   5   3.585   0.908  -5.358
   29    HA   LEU   5           HA       LEU   5   2.202  -1.560  -4.599
   30   1HB   LEU   5          1HB       LEU   5   2.584  -2.426  -6.933
   31   2HB   LEU   5          2HB       LEU   5   1.328  -1.218  -6.765
   32    HG   LEU   5           HG       LEU   5   4.053  -0.312  -7.578
   33   1HD1  LEU   5          1HD1      LEU   5   3.423  -2.366  -8.924
   34   2HD1  LEU   5          2HD1      LEU   5   3.738  -0.895  -9.842
   35   3HD1  LEU   5          3HD1      LEU   5   2.078  -1.419  -9.557
   36   1HD2  LEU   5          1HD2      LEU   5   1.534   0.858  -7.291
   37   2HD2  LEU   5          2HD2      LEU   5   1.776   0.704  -9.032
   38   3HD2  LEU   5          3HD2      LEU   5   2.957   1.571  -8.051
   39    HA   PRO   6           HA       PRO   6   6.721  -1.818  -3.873
   40   1HB   PRO   6          1HB       PRO   6   6.030  -3.085  -1.351
   41   2HB   PRO   6          2HB       PRO   6   6.867  -1.557  -1.628
   42   1HG   PRO   6          1HG       PRO   6   4.365  -1.713  -0.574
   43   2HG   PRO   6          2HG       PRO   6   4.928  -0.331  -1.534
   44   1HD   PRO   6          1HD       PRO   6   3.233  -2.657  -2.371
   45   2HD   PRO   6          2HD       PRO   6   3.051  -0.933  -2.764
   46    H    GLY   7           H        GLY   7   5.145  -4.394  -2.040
   47   1HA   GLY   7          1HA       GLY   7   4.772  -6.593  -3.117
   48   2HA   GLY   7          2HA       GLY   7   6.305  -6.341  -3.940
   49    H    GLY   8           H        GLY   8   5.685  -5.566  -0.565
   50   1HA   GLY   8          1HA       GLY   8   7.271  -7.913   0.229
   51   2HA   GLY   8          2HA       GLY   8   7.756  -6.316   0.780
   52    H    GLY   9           H        GLY   9   7.492  -7.289   2.921
   53   1HA   GLY   9          1HA       GLY   9   4.854  -7.964   3.856
   54   2HA   GLY   9          2HA       GLY   9   6.294  -7.753   4.844
   55    H    GLY  10           H        GLY  10   3.554  -6.174   3.378
   56   1HA   GLY  10          1HA       GLY  10   2.603  -4.368   4.892
   57   2HA   GLY  10          2HA       GLY  10   4.229  -3.697   4.837
   58    H    VAL  11           H        VAL  11   1.196  -3.762   3.372
   59    HA   VAL  11           HA       VAL  11   2.234  -2.869   0.788
   60    HB   VAL  11           HB       VAL  11  -0.685  -3.253   1.341
   61   1HG1  VAL  11          1HG1      VAL  11   0.021  -4.322  -1.128
   62   2HG1  VAL  11          2HG1      VAL  11   1.022  -2.877  -0.962
   63   3HG1  VAL  11          3HG1      VAL  11  -0.734  -2.756  -0.824
   64   1HG2  VAL  11          1HG2      VAL  11  -0.616  -5.485   1.489
   65   2HG2  VAL  11          2HG2      VAL  11   1.058  -5.244   1.990
   66   3HG2  VAL  11          3HG2      VAL  11   0.686  -5.623   0.308
   67    H    CYS  12           H        CYS  12   1.125  -1.113  -0.292
   68    HA   CYS  12           HA       CYS  12   1.160   1.300   1.163
   69   1HB   CYS  12          1HB       CYS  12   1.821   0.916  -1.172
   70   2HB   CYS  12          2HB       CYS  12   0.140   0.654  -1.546
   71   1HN   ABA  13          1HN       ABA  13  -0.496   0.584   2.786
   72    HA   ABA  13           HA       ABA  13  -3.192   1.289   1.901
   73   2HB   ABA  13          2HB       ABA  13  -3.822   1.657   4.097
   74   1HG   ABA  13          1HG       ABA  13  -0.905   2.260   4.442
   75   2HG   ABA  13          2HG       ABA  13  -2.302   3.193   4.979
   76   3HG   ABA  13          3HG       ABA  13  -1.885   3.138   3.267
   77    H    LEU  14           H        LEU  14  -3.334  -0.508   0.663
   78    HA   LEU  14           HA       LEU  14  -3.024  -3.136   1.697
   79   1HB   LEU  14          1HB       LEU  14  -5.400  -2.288   2.402
   80   2HB   LEU  14          2HB       LEU  14  -5.803  -2.538   0.717
   81    HG   LEU  14           HG       LEU  14  -6.379  -4.410   2.364
   82   1HD1  LEU  14          1HD1      LEU  14  -5.481  -6.188   0.728
   83   2HD1  LEU  14          2HD1      LEU  14  -4.894  -4.811  -0.203
   84   3HD1  LEU  14          3HD1      LEU  14  -6.618  -4.981   0.128
   85   1HD2  LEU  14          1HD2      LEU  14  -4.110  -4.274   3.473
   86   2HD2  LEU  14          2HD2      LEU  14  -3.473  -5.110   2.056
   87   3HD2  LEU  14          3HD2      LEU  14  -4.687  -5.891   3.069
   88   1HN   ABA  15          1HN       ABA  15  -3.804  -0.841  -0.717
   89    HA   ABA  15           HA       ABA  15  -3.382  -2.762  -2.892
   90   2HB   ABA  15          2HB       ABA  15  -2.317   0.045  -3.116
   91   1HG   ABA  15          1HG       ABA  15  -1.235  -0.717  -4.961
   92   2HG   ABA  15          2HG       ABA  15  -2.537  -1.907  -4.940
   93   3HG   ABA  15          3HG       ABA  15  -0.956  -2.316  -4.274
   94   1HN   DHA  16          1HN       DHA  16  -4.369   0.465  -1.989
   95   2HB   DHA  16          2HB       DHA  16  -5.388   0.773  -5.155
   96   3HB   DHA  16          3HB       DHA  16  -6.972   1.706  -4.829
   97    H    GLU  17           H        GLU  17  -6.485  -0.053  -0.908
   98    HA   GLU  17           HA       GLU  17  -8.942   1.430  -0.573
   99   1HB   GLU  17          1HB       GLU  17  -8.366  -0.989   0.229
  100   2HB   GLU  17          2HB       GLU  17  -7.603  -0.179   1.588
  101   1HG   GLU  17          1HG       GLU  17 -10.447   0.378   0.840
  102   2HG   GLU  17          2HG       GLU  17 -10.009  -1.002   1.842
  103    H    CYS  18           H        CYS  18  -5.640   1.563   0.562
  104    HA   CYS  18           HA       CYS  18  -6.201   3.910   2.219
  105   1HB   CYS  18          1HB       CYS  18  -3.511   2.712   1.565
  106   2HB   CYS  18          2HB       CYS  18  -3.878   3.871   2.826
  107    H    ILE  19           H        ILE  19  -3.432   3.371   0.148
  108    HA   ILE  19           HA       ILE  19  -3.929   5.962  -1.063
  109    HB   ILE  19           HB       ILE  19  -1.359   4.384  -1.067
  110   1HG1  ILE  19          1HG1      ILE  19  -2.168   6.682   0.727
  111   2HG1  ILE  19          2HG1      ILE  19  -2.187   4.994   1.218
  112   1HG2  ILE  19          1HG2      ILE  19  -1.068   5.909  -2.752
  113   2HG2  ILE  19          2HG2      ILE  19  -0.542   6.869  -1.370
  114   3HG2  ILE  19          3HG2      ILE  19  -2.165   7.082  -2.026
  115   1HD1  ILE  19          1HD1      ILE  19   0.375   5.668   0.134
  116   2HD1  ILE  19          2HD1      ILE  19  -0.047   5.069   1.738
  117   3HD1  ILE  19          3HD1      ILE  19  -0.075   6.800   1.408
  118   1HN   TEE  20          1HN       TEE  20  -2.254   3.055  -2.212
  119    HB2  TEE  20           HB2      TEE  20  -2.651   0.818  -3.483
  120    HA   TEE  20           3HA      TEE  20  -4.050   2.551  -4.303
  Start of MODEL   11
    1   1H    CYS   1          1H        CYS   1  10.783   6.879  -2.219
    2   2H    CYS   1          2H        CYS   1   9.589   6.834  -1.016
    3   3H    CYS   1          3H        CYS   1   9.793   5.517  -2.069
    4    HA   CYS   1           HA       CYS   1  12.253   5.950  -0.918
    5   1HB   CYS   1          1HB       CYS   1  11.974   6.417   1.272
    6   2HB   CYS   1          2HB       CYS   1  10.477   7.148   0.721
    7   1HN   ABA   2          1HN       ABA   2   9.948   2.550  -0.526
    8    HA   ABA   2           HA       ABA   2   8.711   5.037  -1.154
    9   2HB   ABA   2          2HB       ABA   2   7.533   5.240   1.091
   10   1HG   ABA   2          1HG       ABA   2   9.806   3.441   1.902
   11   2HG   ABA   2          2HG       ABA   2   8.078   3.189   2.150
   12   3HG   ABA   2          3HG       ABA   2   8.920   4.453   3.044
   13    H    PHE   3           H        PHE   3   6.321   4.420   0.449
   14    HA   PHE   3           HA       PHE   3   5.537   1.761  -0.375
   15   1HB   PHE   3          1HB       PHE   3   3.315   2.409   0.613
   16   2HB   PHE   3          2HB       PHE   3   4.667   2.433   1.736
   17    HD1  PHE   3           HD1      PHE   3   4.946   4.277   3.103
   18    HD2  PHE   3           HD2      PHE   3   2.756   4.691  -0.517
   19    HE1  PHE   3           HE1      PHE   3   4.376   6.588   3.717
   20    HE2  PHE   3           HE2      PHE   3   2.181   7.002   0.088
   21    HZ   PHE   3           HZ       PHE   3   3.008   7.947   2.252
   22   1HN   ABA   4          1HN       ABA   4   3.367   1.550  -1.492
   23    HA   ABA   4           HA       ABA   4   3.405   3.248  -3.867
   24   2HB   ABA   4          2HB       ABA   4   1.207   3.041  -1.923
   25   1HG   ABA   4          1HG       ABA   4   1.951   5.191  -2.176
   26   2HG   ABA   4          2HG       ABA   4   0.620   5.179  -3.332
   27   3HG   ABA   4          3HG       ABA   4   2.280   4.991  -3.895
   28    H    LEU   5           H        LEU   5   4.441   1.389  -4.799
   29    HA   LEU   5           HA       LEU   5   2.612  -0.884  -5.228
   30   1HB   LEU   5          1HB       LEU   5   4.523   0.328  -7.231
   31   2HB   LEU   5          2HB       LEU   5   3.579  -1.126  -7.490
   32    HG   LEU   5           HG       LEU   5   2.423   1.633  -7.053
   33   1HD1  LEU   5          1HD1      LEU   5   1.721   0.766  -9.569
   34   2HD1  LEU   5          2HD1      LEU   5   3.408   0.276  -9.423
   35   3HD1  LEU   5          3HD1      LEU   5   2.958   1.965  -9.188
   36   1HD2  LEU   5          1HD2      LEU   5   0.308   0.625  -7.679
   37   2HD2  LEU   5          2HD2      LEU   5   0.974  -0.190  -6.264
   38   3HD2  LEU   5          3HD2      LEU   5   1.084  -0.950  -7.852
   39    HA   PRO   6           HA       PRO   6   6.505  -2.324  -3.249
   40   1HB   PRO   6          1HB       PRO   6   4.718  -4.264  -1.964
   41   2HB   PRO   6          2HB       PRO   6   5.818  -3.094  -1.227
   42   1HG   PRO   6          1HG       PRO   6   3.146  -2.798  -1.113
   43   2HG   PRO   6          2HG       PRO   6   4.241  -1.407  -1.234
   44   1HD   PRO   6          1HD       PRO   6   2.628  -2.741  -3.380
   45   2HD   PRO   6          2HD       PRO   6   2.876  -1.008  -3.074
   46    H    GLY   7           H        GLY   7   4.089  -4.915  -3.544
   47   1HA   GLY   7          1HA       GLY   7   4.211  -6.418  -5.531
   48   2HA   GLY   7          2HA       GLY   7   5.959  -6.287  -5.385
   49    H    GLY   8           H        GLY   8   5.653  -6.298  -2.410
   50   1HA   GLY   8          1HA       GLY   8   4.520  -8.773  -1.619
   51   2HA   GLY   8          2HA       GLY   8   6.253  -8.939  -1.870
   52    H    GLY   9           H        GLY   9   4.778  -9.181   0.623
   53   1HA   GLY   9          1HA       GLY   9   5.316  -8.612   2.828
   54   2HA   GLY   9          2HA       GLY   9   6.327  -7.306   2.220
   55    H    GLY  10           H        GLY  10   5.508  -5.689   3.503
   56   1HA   GLY  10          1HA       GLY  10   2.749  -5.170   3.904
   57   2HA   GLY  10          2HA       GLY  10   4.060  -4.023   4.141
   58    H    VAL  11           H        VAL  11   1.358  -3.709   2.890
   59    HA   VAL  11           HA       VAL  11   2.240  -2.929   0.189
   60    HB   VAL  11           HB       VAL  11  -0.649  -3.279   0.929
   61   1HG1  VAL  11          1HG1      VAL  11   0.879  -2.750  -1.480
   62   2HG1  VAL  11          2HG1      VAL  11  -0.847  -2.560  -1.172
   63   3HG1  VAL  11          3HG1      VAL  11  -0.207  -4.127  -1.670
   64   1HG2  VAL  11          1HG2      VAL  11  -0.531  -5.588   0.053
   65   2HG2  VAL  11          2HG2      VAL  11   0.353  -5.373   1.564
   66   3HG2  VAL  11          3HG2      VAL  11   1.227  -5.460   0.035
   67    H    CYS  12           H        CYS  12   1.000  -1.070  -0.722
   68    HA   CYS  12           HA       CYS  12   1.257   1.212   0.933
   69   1HB   CYS  12          1HB       CYS  12   1.705   0.909  -1.526
   70   2HB   CYS  12          2HB       CYS  12  -0.021   0.948  -1.731
   71   1HN   ABA  13          1HN       ABA  13  -0.324   0.349   2.563
   72    HA   ABA  13           HA       ABA  13  -3.060   1.080   1.827
   73   2HB   ABA  13          2HB       ABA  13  -3.499   1.830   3.897
   74   1HG   ABA  13          1HG       ABA  13  -1.696   2.939   4.951
   75   2HG   ABA  13          2HG       ABA  13  -1.309   2.895   3.231
   76   3HG   ABA  13          3HG       ABA  13  -0.524   1.771   4.342
   77    H    LEU  14           H        LEU  14  -3.385  -0.701   0.764
   78    HA   LEU  14           HA       LEU  14  -2.855  -3.308   1.740
   79   1HB   LEU  14          1HB       LEU  14  -5.008  -2.853   2.897
   80   2HB   LEU  14          2HB       LEU  14  -5.753  -2.530   1.344
   81    HG   LEU  14           HG       LEU  14  -5.280  -4.890   0.683
   82   1HD1  LEU  14          1HD1      LEU  14  -4.153  -4.943   3.444
   83   2HD1  LEU  14          2HD1      LEU  14  -3.518  -5.640   1.954
   84   3HD1  LEU  14          3HD1      LEU  14  -4.889  -6.396   2.767
   85   1HD2  LEU  14          1HD2      LEU  14  -6.868  -4.758   3.235
   86   2HD2  LEU  14          2HD2      LEU  14  -7.126  -5.806   1.841
   87   3HD2  LEU  14          3HD2      LEU  14  -7.441  -4.077   1.711
   88   1HN   ABA  15          1HN       ABA  15  -4.173  -1.057  -0.474
   89    HA   ABA  15           HA       ABA  15  -3.828  -2.857  -2.770
   90   2HB   ABA  15          2HB       ABA  15  -2.183  -0.626  -2.131
   91   1HG   ABA  15          1HG       ABA  15  -2.482  -2.340  -4.588
   92   2HG   ABA  15          2HG       ABA  15  -1.264  -2.469  -3.317
   93   3HG   ABA  15          3HG       ABA  15  -1.231  -1.107  -4.437
   94   1HN   DHA  16          1HN       DHA  16  -4.554   0.492  -2.220
   95   2HB   DHA  16          2HB       DHA  16  -5.888   0.438  -5.104
   96   3HB   DHA  16          3HB       DHA  16  -7.370   1.514  -4.787
   97    H    GLU  17           H        GLU  17  -6.844   0.029  -0.801
   98    HA   GLU  17           HA       GLU  17  -9.066   1.858  -0.419
   99   1HB   GLU  17          1HB       GLU  17  -9.098  -0.495   0.426
  100   2HB   GLU  17          2HB       GLU  17  -7.809  -0.073   1.543
  101   1HG   GLU  17          1HG       GLU  17  -9.830  -0.021   2.759
  102   2HG   GLU  17          2HG       GLU  17  -9.338   1.653   2.515
  103    H    CYS  18           H        CYS  18  -5.715   1.586   0.386
  104    HA   CYS  18           HA       CYS  18  -5.818   3.902   2.165
  105   1HB   CYS  18          1HB       CYS  18  -3.580   2.087   1.286
  106   2HB   CYS  18          2HB       CYS  18  -3.276   3.601   2.120
  107    H    ILE  19           H        ILE  19  -3.239   3.358  -0.126
  108    HA   ILE  19           HA       ILE  19  -3.866   5.944  -1.299
  109    HB   ILE  19           HB       ILE  19  -1.302   4.367  -1.571
  110   1HG1  ILE  19          1HG1      ILE  19  -0.456   6.429  -0.212
  111   2HG1  ILE  19          2HG1      ILE  19  -2.141   6.599   0.261
  112   1HG2  ILE  19          1HG2      ILE  19  -2.008   7.167  -2.431
  113   2HG2  ILE  19          2HG2      ILE  19  -1.715   5.790  -3.493
  114   3HG2  ILE  19          3HG2      ILE  19  -0.400   6.450  -2.519
  115   1HD1  ILE  19          1HD1      ILE  19  -2.057   4.272   1.130
  116   2HD1  ILE  19          2HD1      ILE  19  -0.996   5.406   1.968
  117   3HD1  ILE  19          3HD1      ILE  19  -0.326   4.266   0.800
  118   1HN   TEE  20          1HN       TEE  20  -2.429   2.955  -2.550
  119    HB2  TEE  20           HB2      TEE  20  -2.737   0.763  -3.801
  120    HA   TEE  20           3HA      TEE  20  -4.433   2.426  -4.477
  Start of MODEL   12
    1   1H    CYS   1          1H        CYS   1  10.384  -0.189   0.545
    2   2H    CYS   1          2H        CYS   1   9.566  -0.208  -0.943
    3   3H    CYS   1          3H        CYS   1   8.705  -0.438   0.500
    4    HA   CYS   1           HA       CYS   1   8.222   1.726   0.116
    5   1HB   CYS   1          1HB       CYS   1   9.232   1.628   2.293
    6   2HB   CYS   1          2HB       CYS   1  10.849   1.705   1.604
    7   1HN   ABA   2          1HN       ABA   2   9.808   3.865  -2.188
    8    HA   ABA   2           HA       ABA   2   8.010   4.930  -1.320
    9   2HB   ABA   2          2HB       ABA   2   7.356   4.467   1.082
   10   1HG   ABA   2          1HG       ABA   2   8.885   6.272   0.444
   11   2HG   ABA   2          2HG       ABA   2  10.249   5.159   0.559
   12   3HG   ABA   2          3HG       ABA   2   9.321   5.573   2.003
   13    H    PHE   3           H        PHE   3   5.921   4.037   0.325
   14    HA   PHE   3           HA       PHE   3   4.935   1.514  -0.535
   15   1HB   PHE   3          1HB       PHE   3   2.805   2.263   0.520
   16   2HB   PHE   3          2HB       PHE   3   4.202   2.393   1.580
   17    HD1  PHE   3           HD1      PHE   3   4.831   4.444   2.516
   18    HD2  PHE   3           HD2      PHE   3   1.896   4.351  -0.564
   19    HE1  PHE   3           HE1      PHE   3   4.285   6.796   2.968
   20    HE2  PHE   3           HE2      PHE   3   1.351   6.704  -0.118
   21    HZ   PHE   3           HZ       PHE   3   2.537   7.928   1.654
   22   1HN   ABA   4          1HN       ABA   4   3.098   1.124  -1.844
   23    HA   ABA   4           HA       ABA   4   3.019   2.805  -4.192
   24   2HB   ABA   4          2HB       ABA   4   0.817   2.692  -2.280
   25   1HG   ABA   4          1HG       ABA   4   0.773   4.324  -4.768
   26   2HG   ABA   4          2HG       ABA   4   2.009   4.663  -3.556
   27   3HG   ABA   4          3HG       ABA   4   0.300   4.757  -3.125
   28    H    LEU   5           H        LEU   5   4.190   0.925  -4.912
   29    HA   LEU   5           HA       LEU   5   2.507  -1.468  -5.242
   30   1HB   LEU   5          1HB       LEU   5   4.463  -0.371  -7.272
   31   2HB   LEU   5          2HB       LEU   5   3.577  -1.876  -7.419
   32    HG   LEU   5           HG       LEU   5   2.340   0.879  -7.349
   33   1HD1  LEU   5          1HD1      LEU   5   3.542   0.528  -9.415
   34   2HD1  LEU   5          2HD1      LEU   5   1.807   0.409  -9.714
   35   3HD1  LEU   5          3HD1      LEU   5   2.788  -1.054  -9.622
   36   1HD2  LEU   5          1HD2      LEU   5   0.377  -0.606  -8.264
   37   2HD2  LEU   5          2HD2      LEU   5   0.653  -0.441  -6.529
   38   3HD2  LEU   5          3HD2      LEU   5   1.216  -1.881  -7.379
   39    HA   PRO   6           HA       PRO   6   6.502  -2.617  -3.356
   40   1HB   PRO   6          1HB       PRO   6   5.590  -3.087  -0.841
   41   2HB   PRO   6          2HB       PRO   6   5.942  -1.468  -1.444
   42   1HG   PRO   6          1HG       PRO   6   3.364  -2.633  -0.782
   43   2HG   PRO   6          2HG       PRO   6   3.749  -0.954  -1.192
   44   1HD   PRO   6          1HD       PRO   6   2.696  -3.110  -2.910
   45   2HD   PRO   6          2HD       PRO   6   2.649  -1.348  -3.153
   46    H    GLY   7           H        GLY   7   4.612  -4.422  -1.150
   47   1HA   GLY   7          1HA       GLY   7   4.100  -6.774  -2.568
   48   2HA   GLY   7          2HA       GLY   7   5.710  -6.904  -1.871
   49    H    GLY   8           H        GLY   8   5.224  -8.491  -0.399
   50   1HA   GLY   8          1HA       GLY   8   2.992  -8.368   1.369
   51   2HA   GLY   8          2HA       GLY   8   4.384  -9.428   1.525
   52    H    GLY   9           H        GLY   9   3.106  -8.210   3.702
   53   1HA   GLY   9          1HA       GLY   9   3.808  -7.275   5.697
   54   2HA   GLY   9          2HA       GLY   9   5.362  -6.940   4.950
   55    H    GLY  10           H        GLY  10   5.788  -4.917   4.192
   56   1HA   GLY  10          1HA       GLY  10   4.003  -2.801   4.987
   57   2HA   GLY  10          2HA       GLY  10   5.568  -2.613   4.208
   58    H    VAL  11           H        VAL  11   2.210  -2.491   3.796
   59    HA   VAL  11           HA       VAL  11   2.577  -2.359   0.873
   60    HB   VAL  11           HB       VAL  11  -0.124  -2.912   2.046
   61   1HG1  VAL  11          1HG1      VAL  11   0.373  -4.349  -0.316
   62   2HG1  VAL  11          2HG1      VAL  11   1.068  -2.744  -0.558
   63   3HG1  VAL  11          3HG1      VAL  11  -0.630  -2.913  -0.113
   64   1HG2  VAL  11          1HG2      VAL  11   1.649  -4.559   2.938
   65   2HG2  VAL  11          2HG2      VAL  11   1.703  -5.164   1.282
   66   3HG2  VAL  11          3HG2      VAL  11   0.191  -5.215   2.189
   67    H    CYS  12           H        CYS  12   1.062  -0.953  -0.230
   68    HA   CYS  12           HA       CYS  12   1.001   1.662   0.882
   69   1HB   CYS  12          1HB       CYS  12   1.459   0.809  -1.479
   70   2HB   CYS  12          2HB       CYS  12  -0.266   0.659  -1.598
   71   1HN   ABA  13          1HN       ABA  13  -0.462   0.631   2.671
   72    HA   ABA  13           HA       ABA  13  -3.260   1.018   1.912
   73   2HB   ABA  13          2HB       ABA  13  -3.854   1.395   4.085
   74   1HG   ABA  13          1HG       ABA  13  -1.654   2.783   3.270
   75   2HG   ABA  13          2HG       ABA  13  -1.135   2.173   4.841
   76   3HG   ABA  13          3HG       ABA  13  -2.600   3.145   4.714
   77    H    LEU  14           H        LEU  14  -3.336  -0.703   0.710
   78    HA   LEU  14           HA       LEU  14  -2.486  -3.299   1.492
   79   1HB   LEU  14          1HB       LEU  14  -4.604  -3.436   2.603
   80   2HB   LEU  14          2HB       LEU  14  -5.430  -2.705   1.244
   81    HG   LEU  14           HG       LEU  14  -4.861  -4.751  -0.100
   82   1HD1  LEU  14          1HD1      LEU  14  -3.809  -5.607   2.565
   83   2HD1  LEU  14          2HD1      LEU  14  -3.078  -5.768   0.968
   84   3HD1  LEU  14          3HD1      LEU  14  -4.443  -6.789   1.420
   85   1HD2  LEU  14          1HD2      LEU  14  -6.656  -4.745   2.280
   86   2HD2  LEU  14          2HD2      LEU  14  -6.506  -6.205   1.302
   87   3HD2  LEU  14          3HD2      LEU  14  -7.058  -4.700   0.564
   88   1HN   ABA  15          1HN       ABA  15  -4.214  -1.153  -0.643
   89    HA   ABA  15           HA       ABA  15  -3.683  -2.778  -2.990
   90   2HB   ABA  15          2HB       ABA  15  -2.705   0.020  -3.245
   91   1HG   ABA  15          1HG       ABA  15  -1.247  -2.385  -4.208
   92   2HG   ABA  15          2HG       ABA  15  -1.491  -0.821  -4.986
   93   3HG   ABA  15          3HG       ABA  15  -2.800  -2.001  -4.950
   94   1HN   DHA  16          1HN       DHA  16  -4.493   0.543  -2.077
   95   2HB   DHA  16          2HB       DHA  16  -5.589   0.776  -5.146
   96   3HB   DHA  16          3HB       DHA  16  -7.130   1.785  -4.839
   97    H    GLU  17           H        GLU  17  -6.687   0.137  -0.853
   98    HA   GLU  17           HA       GLU  17  -9.076   1.782  -0.567
   99   1HB   GLU  17          1HB       GLU  17  -9.016  -0.604   0.218
  100   2HB   GLU  17          2HB       GLU  17  -7.846  -0.121   1.436
  101   1HG   GLU  17          1HG       GLU  17  -9.974  -0.233   2.479
  102   2HG   GLU  17          2HG       GLU  17  -9.541   1.469   2.332
  103    H    CYS  18           H        CYS  18  -5.771   1.590   0.514
  104    HA   CYS  18           HA       CYS  18  -6.081   3.888   2.303
  105   1HB   CYS  18          1HB       CYS  18  -3.535   2.497   1.467
  106   2HB   CYS  18          2HB       CYS  18  -3.717   3.653   2.767
  107    H    ILE  19           H        ILE  19  -3.467   3.234   0.046
  108    HA   ILE  19           HA       ILE  19  -3.895   5.888  -1.068
  109    HB   ILE  19           HB       ILE  19  -1.368   4.261  -1.253
  110   1HG1  ILE  19          1HG1      ILE  19  -1.879   4.776   1.100
  111   2HG1  ILE  19          2HG1      ILE  19  -0.483   5.691   0.540
  112   1HG2  ILE  19          1HG2      ILE  19  -1.255   7.183  -1.420
  113   2HG2  ILE  19          2HG2      ILE  19  -2.141   6.412  -2.739
  114   3HG2  ILE  19          3HG2      ILE  19  -0.467   5.956  -2.413
  115   1HD1  ILE  19          1HD1      ILE  19  -2.278   6.856   1.980
  116   2HD1  ILE  19          2HD1      ILE  19  -3.207   6.913   0.482
  117   3HD1  ILE  19          3HD1      ILE  19  -1.629   7.698   0.572
  118   1HN   TEE  20          1HN       TEE  20  -2.181   3.107  -2.404
  119    HB2  TEE  20           3HB      TEE  20  -3.799   0.927  -4.972
  120    HA   TEE  20           3HA      TEE  20  -4.169   2.594  -4.388