*HEADER    ANTIBIOTIC                              17-SEP-02   1MQY              
*TITLE     NMR SOLUTION STRUCTURE OF TYPE-B LANTIBIOTICS MERSACIDIN IN           
*TITLE    2 DPC MICELLES                                                         
*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, 13 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 1MQY    0                                                

 ASSI {    5}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 15   and name HA  ))
      2.200     0.600     0.600 peak     5 weight  0.10000E+01 volume  0.94368E-02 ppm1     10.476 ppm2      4.993 CV     1
 ASSI {    6}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      2.200     0.600     0.600 peak     6 weight  0.10000E+01 volume  0.88421E-02 ppm1     10.476 ppm2      3.675 CV     1
 ASSI {   12}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HB2 ))
      3.300     1.400     1.400 peak    12 weight  0.10000E+01 volume  0.77266E-03 ppm1      8.689 ppm2      2.202 CV     1
 ASSI {   13}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HB1 ))
      3.000     1.200     1.200 peak    13 weight  0.10000E+01 volume  0.12776E-02 ppm1      8.689 ppm2      1.937 CV     1
 ASSI {   14}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 8    and name HA2 ))
      2.500     0.800     0.800 peak    14 weight  0.10000E+01 volume  0.37715E-02 ppm1      8.683 ppm2      3.868 CV     1
 ASSI {   15}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 11   and name HA  ))
      2.100     0.600     0.600 peak    15 weight  0.10000E+01 volume  0.10534E-01 ppm1      8.671 ppm2      4.261 CV     1
 ASSI {   16}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      2.700     0.900     0.900 peak    16 weight  0.10000E+01 volume  0.26875E-02 ppm1      8.671 ppm2      4.181 CV     1
 ASSI {   18}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HB1 ))
      2.600     0.800     0.800 peak    18 weight  0.10000E+01 volume  0.32791E-02 ppm1      8.671 ppm2      2.876 CV     1
 ASSI {   19}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      2.400     0.700     0.700 peak    19 weight  0.10000E+01 volume  0.46264E-02 ppm1      8.671 ppm2      2.765 CV     1
 ASSI {   20}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 11   and name HB  ))
      2.900     1.100     1.100 peak    20 weight  0.10000E+01 volume  0.15730E-02 ppm1      8.671 ppm2      2.111 CV     1
 ASSI {   21}
   (( segid "    " and resid 12   and name HN  ))
   (  segid "    " and resid 11   and name HG2%)
      2.600     0.900     0.900 peak    21 weight  0.10000E+01 volume  0.30895E-02 ppm1      8.671 ppm2      0.911 CV     1
 ASSI {   22}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HA  ))
      2.700     0.900     0.900 peak    22 weight  0.10000E+01 volume  0.25095E-02 ppm1      8.642 ppm2      4.611 CV     1
 ASSI {   23}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      2.200     0.600     0.600 peak    23 weight  0.10000E+01 volume  0.85838E-02 ppm1      8.643 ppm2      4.353 CV     1
 ASSI {   24}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 2    and name HB  ))
      2.200     0.600     0.600 peak    24 weight  0.10000E+01 volume  0.88603E-02 ppm1      8.643 ppm2      3.423 CV     1
 ASSI {   26}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HB2 ))
      2.500     0.800     0.800 peak    26 weight  0.10000E+01 volume  0.39525E-02 ppm1      8.643 ppm2      3.006 CV     1
 ASSI {   27}
   (( segid "    " and resid 3    and name HN  ))
   (  segid "    " and resid 2    and name HG2%)
      3.100     1.200     1.200 peak    27 weight  0.10000E+01 volume  0.11392E-02 ppm1      8.643 ppm2      1.475 CV     1
 ASSI {   28}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HA  ))
      2.700     0.900     0.900 peak    28 weight  0.10000E+01 volume  0.24374E-02 ppm1      8.635 ppm2      4.260 CV     1
 ASSI {   29}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HG2 ))
      2.600     0.900     0.900 peak    29 weight  0.10000E+01 volume  0.30034E-02 ppm1      8.634 ppm2      2.447 CV     1
 OR {   29}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HG1 ))
 ASSI {   30}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HB1 ))
      2.900     1.100     1.100 peak    30 weight  0.10000E+01 volume  0.16167E-02 ppm1      8.634 ppm2      2.231 CV     1
 ASSI {   31}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HB2 ))
      2.600     0.900     0.900 peak    31 weight  0.10000E+01 volume  0.29349E-02 ppm1      8.634 ppm2      2.012 CV     1
 ASSI {   32}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 15   and name HA  ))
      2.700     0.900     0.900 peak    32 weight  0.10000E+01 volume  0.25875E-02 ppm1      8.584 ppm2      4.994 CV     1
 ASSI {   33}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HA  ))
      2.200     0.600     0.600 peak    33 weight  0.10000E+01 volume  0.83701E-02 ppm1      8.584 ppm2      4.940 CV     1
 ASSI {   34}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      3.200     1.300     1.300 peak    34 weight  0.10000E+01 volume  0.89864E-03 ppm1      8.583 ppm2      3.241 CV     1
 ASSI {   35}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HB1 ))
      3.500     1.600     1.600 peak    35 weight  0.10000E+01 volume  0.50659E-03 ppm1      8.585 ppm2      1.485 CV     1
 ASSI {   36}
   (( segid "    " and resid 15   and name HN  ))
   (  segid "    " and resid 15   and name HG2%)
      2.700     0.900     0.900 peak    36 weight  0.10000E+01 volume  0.26520E-02 ppm1      8.584 ppm2      1.382 CV     1
 ASSI {   38}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 11   and name HA  ))
      2.800     1.000     1.000 peak    38 weight  0.10000E+01 volume  0.19439E-02 ppm1      8.392 ppm2      4.262 CV     1
 ASSI {   39}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 10   and name HA1 ))
      2.400     0.700     0.700 peak    39 weight  0.10000E+01 volume  0.49790E-02 ppm1      8.391 ppm2      4.028 CV     1
 ASSI {   41}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 11   and name HB  ))
      2.600     0.900     0.900 peak    41 weight  0.10000E+01 volume  0.30173E-02 ppm1      8.391 ppm2      2.109 CV     1
 ASSI {   42}
   (( segid "    " and resid 11   and name HN  ))
   (  segid "    " and resid 11   and name HG1%)
! loosen 'caue 14/30 ciolation
!      2.400     0.700     0.700 peak    42 weight  0.10000E+01 volume  0.53023E-02 ppm1      8.391 ppm2      0.913 CV     1
      2.800     1.000     1.000 peak    42 weight  0.10000E+01 volume  0.53023E-02 ppm1      8.391 ppm2      0.913 CV     1
 ASSI {   44}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 8    and name HA1 ))
      2.900     1.000     1.000 peak    44 weight  0.10000E+01 volume  0.17102E-02 ppm1      8.325 ppm2      3.954 CV     1
 ASSI {   46}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HA  ))
      3.100     1.200     1.200 peak    46 weight  0.10000E+01 volume  0.10293E-02 ppm1      8.316 ppm2      4.259 CV     1
 ASSI {   47}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HA  ))
      2.900     1.000     1.000 peak    47 weight  0.10000E+01 volume  0.16810E-02 ppm1      8.314 ppm2      4.765 CV     1
 ASSI {   48}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      2.600     0.900     0.900 peak    48 weight  0.10000E+01 volume  0.29012E-02 ppm1      8.314 ppm2      3.239 CV     1
 ASSI {   51}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HA  ))
      3.200     1.200     1.200 peak    51 weight  0.10000E+01 volume  0.99892E-03 ppm1      8.288 ppm2      3.890 CV     1
 ASSI {   53}
   (( segid "    " and resid 20   and name HN  ))
   (  segid "    " and resid 19   and name HD1%)
      3.100     1.200     1.200 peak    53 weight  0.10000E+01 volume  0.11936E-02 ppm1      8.285 ppm2      0.895 CV     1
 ASSI {   54}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 4    and name HB  ))
      3.500     1.500     1.500 peak    54 weight  0.10000E+01 volume  0.52620E-03 ppm1      8.195 ppm2      3.412 CV     1
 ASSI {   55}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HA  ))
      2.900     1.100     1.100 peak    55 weight  0.10000E+01 volume  0.16244E-02 ppm1      8.193 ppm2      4.826 CV     1
 ASSI {   56}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 3    and name HA  ))
      3.100     1.200     1.200 peak    56 weight  0.10000E+01 volume  0.10776E-02 ppm1      8.189 ppm2      4.609 CV     1
 ASSI {   57}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 4    and name HA  ))
      2.600     0.800     0.800 peak    57 weight  0.10000E+01 volume  0.33215E-02 ppm1      8.194 ppm2      4.494 CV     1
 ASSI {   58}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HG  ))
      2.600     0.800     0.800 peak    58 weight  0.10000E+01 volume  0.34747E-02 ppm1      8.194 ppm2      1.587 CV     1
 ASSI {   59}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HB2 ))
      2.700     0.900     0.900 peak    59 weight  0.10000E+01 volume  0.27938E-02 ppm1      8.194 ppm2      1.471 CV     1
 OR {   59}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HB1 ))
 ASSI {   60}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 5    and name HD1%)
      3.200     1.300     1.300 peak    60 weight  0.10000E+01 volume  0.86584E-03 ppm1      8.193 ppm2      0.875 CV     1
 OR {   60}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 5    and name HD2%)
 ASSI {   61}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 4    and name HG2%)
      3.400     1.400     1.400 peak    61 weight  0.10000E+01 volume  0.65152E-03 ppm1      8.193 ppm2      0.617 CV     1
 ASSI {   62}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HA  ))
      2.200     0.600     0.600 peak    62 weight  0.10000E+01 volume  0.95591E-02 ppm1      8.150 ppm2      4.609 CV     1
 ASSI {   63}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 4    and name HB  ))
      3.100     1.200     1.200 peak    63 weight  0.10000E+01 volume  0.10526E-02 ppm1      8.151 ppm2      3.414 CV     1
 ASSI {   64}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 4    and name HA  ))
      2.800     1.000     1.000 peak    64 weight  0.10000E+01 volume  0.22293E-02 ppm1      8.150 ppm2      4.494 CV     1
 ASSI {   65}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HB1 ))
      3.600     1.600     1.600 peak    65 weight  0.10000E+01 volume  0.45659E-03 ppm1      8.150 ppm2      3.138 CV     1
 ASSI {   66}
   (( segid "    " and resid 4    and name HN  ))
   (  segid "    " and resid 4    and name HG2%)
      2.700     0.900     0.900 peak    66 weight  0.10000E+01 volume  0.24102E-02 ppm1      8.150 ppm2      0.617 CV     1
 ASSI {   70}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      3.500     1.500     1.500 peak    70 weight  0.10000E+01 volume  0.58227E-03 ppm1      8.077 ppm2      2.766 CV     1
 ASSI {   71}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      2.800     1.000     1.000 peak    71 weight  0.10000E+01 volume  0.19087E-02 ppm1      8.074 ppm2      1.695 CV     1
 ASSI {   74}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 9    and name HA2 ))
      2.900     1.000     1.000 peak    74 weight  0.10000E+01 volume  0.17610E-02 ppm1      8.065 ppm2      4.121 CV     1
 ASSI {   75}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 10   and name HA1 ))
      2.500     0.800     0.800 peak    75 weight  0.10000E+01 volume  0.41341E-02 ppm1      8.066 ppm2      4.028 CV     1
 ASSI {   77}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 9    and name HA1 ))
      2.800     1.000     1.000 peak    77 weight  0.10000E+01 volume  0.20824E-02 ppm1      8.066 ppm2      3.843 CV     1
 ASSI {   78}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 2    and name HB  ))
      3.300     1.400     1.400 peak    78 weight  0.10000E+01 volume  0.74240E-03 ppm1      8.062 ppm2      3.422 CV     1
 ASSI {   79}
   (( segid "    " and resid 2    and name HN  ))
   (  segid "    " and resid 2    and name HG2%)
      2.400     0.700     0.700 peak    79 weight  0.10000E+01 volume  0.53970E-02 ppm1      8.065 ppm2      1.477 CV     1
 ASSI {   80}
   (( segid "    " and resid 14   and name HN  ))
   (  segid "    " and resid 14   and name HD2%)
      2.900     1.100     1.100 peak    80 weight  0.10000E+01 volume  0.15942E-02 ppm1      8.067 ppm2      0.911 CV     1
 OR {   80}
   (( segid "    " and resid 14   and name HN  ))
   (  segid "    " and resid 14   and name HD1%)
 ASSI {   81}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      2.100     0.500     0.500 peak    81 weight  0.10000E+01 volume  0.12729E-01 ppm1      8.060 ppm2      4.355 CV     1
 ASSI {   87}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HB  ))
      2.500     0.800     0.800 peak    87 weight  0.10000E+01 volume  0.39806E-02 ppm1      8.053 ppm2      2.118 CV     1
 ASSI {   88}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HG11))
      2.900     1.000     1.000 peak    88 weight  0.10000E+01 volume  0.17984E-02 ppm1      8.053 ppm2      1.617 CV     1
 OR {   88}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HG12))
 OR {   88}
   (( segid "    " and resid 19   and name HN  ))
   (  segid "    " and resid 19   and name HG2%)
 ASSI {   90}
   (  segid "    " and resid 3    and name HE% )
   (  segid "    " and resid 4    and name HG2%)
      3.000     1.100     1.100 peak    90 weight  0.10000E+01 volume  0.14310E-02 ppm1      7.297 ppm2      1.309 CV     1
 ASSI {   96}
   (  segid "    " and resid 3    and name HD% )
   (  segid "    " and resid 4    and name HG2%)
      2.800     1.000     1.000 peak    96 weight  0.10000E+01 volume  0.21583E-02 ppm1      7.275 ppm2      0.617 CV     1
 ASSI {   99}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 16   and name HB1 ))
      3.300     1.400     1.400 peak    99 weight  0.10000E+01 volume  0.71328E-03 ppm1      6.800 ppm2      5.640 CV     1
 ASSI {  102}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 15   and name HB  ))
      3.300     1.400     1.400 peak   102 weight  0.10000E+01 volume  0.72936E-03 ppm1      6.799 ppm2      3.675 CV     1
 ASSI {  107}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 10   and name HN  ))
      3.500     1.500     1.500 peak   107 weight  0.10000E+01 volume  0.56963E-03 ppm1      8.390 ppm2      8.071 CV     1
 ASSI {  109}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HN  ))
      2.600     0.800     0.800 peak   109 weight  0.10000E+01 volume  0.32385E-02 ppm1      8.284 ppm2      8.058 CV     1
 ASSI {  110}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 20   and name HA  ))
      2.800     1.000     1.000 peak   110 weight  0.10000E+01 volume  0.22368E-02 ppm1      8.293 ppm2      6.805 CV     1
 ASSI {  113}
   (( segid "    " and resid 16   and name HB1 ))
   (( segid "    " and resid 16   and name HB2 ))
      1.800     0.400     0.400 peak   113 weight  0.10000E+01 volume  0.29370E-01 ppm1      5.641 ppm2      5.242 CV     1
 ASSI {  119}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 18   and name HA  ))
      2.800     1.000     1.000 peak   119 weight  0.10000E+01 volume  0.21854E-02 ppm1      3.243 ppm2      4.764 CV     1
 ASSI {  122}
   (( segid "    " and resid 3    and name HB1 ))
   (( segid "    " and resid 2    and name HB  ))
      3.100     1.200     1.200 peak   122 weight  0.10000E+01 volume  0.11082E-02 ppm1      3.140 ppm2      3.422 CV     1
 ASSI {  123}
   (( segid "    " and resid 3    and name HB2 ))
   (( segid "    " and resid 3    and name HA  ))
      2.400     0.700     0.700 peak   123 weight  0.10000E+01 volume  0.47185E-02 ppm1      3.007 ppm2      4.609 CV     1
 ASSI {  124}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 18   and name HA  ))
      2.400     0.700     0.700 peak   124 weight  0.10000E+01 volume  0.52366E-02 ppm1      2.962 ppm2      4.764 CV     1
 ASSI {  129}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 4    and name HB  ))
      2.400     0.700     0.700 peak   129 weight  0.10000E+01 volume  0.50704E-02 ppm1      2.880 ppm2      3.411 CV     1
 ASSI {  131}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 12   and name HA  ))
      2.400     0.700     0.700 peak   131 weight  0.10000E+01 volume  0.50512E-02 ppm1      2.769 ppm2      4.181 CV     1
 ASSI {  132}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 6    and name HD1 ))
      3.100     1.200     1.200 peak   132 weight  0.10000E+01 volume  0.10779E-02 ppm1      2.767 ppm2      3.710 CV     1
 ASSI {  133}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 4    and name HB  ))
      2.500     0.800     0.800 peak   133 weight  0.10000E+01 volume  0.38727E-02 ppm1      2.769 ppm2      3.411 CV     1
 ASSI {  134}
   (( segid "    " and resid 17   and name HB1 ))
   (( segid "    " and resid 17   and name HA  ))
      2.500     0.800     0.800 peak   134 weight  0.10000E+01 volume  0.41264E-02 ppm1      2.452 ppm2      4.258 CV     1
 ASSI {  137}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 6    and name HD2 ))
      3.200     1.300     1.300 peak   137 weight  0.10000E+01 volume  0.99336E-03 ppm1      2.208 ppm2      3.710 CV     1
 ASSI {  146}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HA  ))
      3.100     1.200     1.200 peak   146 weight  0.10000E+01 volume  0.10201E-02 ppm1      1.839 ppm2      4.351 CV     1
 ASSI {  148}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HD2 ))
      2.600     0.800     0.800 peak   148 weight  0.10000E+01 volume  0.35297E-02 ppm1      1.839 ppm2      3.710 CV     1
 ASSI {  149}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HD1 ))
      2.900     1.100     1.100 peak   149 weight  0.10000E+01 volume  0.15259E-02 ppm1      1.839 ppm2      3.631 CV     1
 ASSI {  151}
   (( segid "    " and resid 5    and name HG  ))
   (( segid "    " and resid 5    and name HA  ))
      3.000     1.100     1.100 peak   151 weight  0.10000E+01 volume  0.14797E-02 ppm1      1.594 ppm2      4.821 CV     1
 ASSI {  156}
   (( segid "    " and resid 5    and name HB1 ))
   (( segid "    " and resid 6    and name HD2 ))
      3.200     1.300     1.300 peak   156 weight  0.10000E+01 volume  0.90911E-03 ppm1      1.474 ppm2      3.709 CV     1
 OR {  156}
   (( segid "    " and resid 5    and name HB2 ))
   (( segid "    " and resid 6    and name HD2 ))
 ASSI {  162}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 19   and name HA  ))
      2.800     1.000     1.000 peak   162 weight  0.10000E+01 volume  0.22450E-02 ppm1      1.234 ppm2      3.890 CV     1
 ASSI {  165}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 11   and name HA  ))
      2.100     0.600     0.600 peak   165 weight  0.10000E+01 volume  0.11631E-01 ppm1      0.917 ppm2      4.261 CV     1
 OR {  165}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 11   and name HA  ))
 ASSI {  166}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 12   and name HA  ))
      3.500     1.500     1.500 peak   166 weight  0.10000E+01 volume  0.54145E-03 ppm1      0.920 ppm2      4.184 CV     1
 OR {  166}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 12   and name HA  ))
 ASSI {  167}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 10   and name HA1 ))
      3.300     1.400     1.400 peak   167 weight  0.10000E+01 volume  0.75117E-03 ppm1      0.917 ppm2      4.028 CV     1
 OR {  167}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 10   and name HA1 ))
 ASSI {  168}
   (  segid "    " and resid 11   and name HG1%)
   (( segid "    " and resid 10   and name HA2 ))
      3.400     1.400     1.400 peak   168 weight  0.10000E+01 volume  0.66010E-03 ppm1      0.918 ppm2      3.977 CV     1
 ASSI {  173}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 2    and name HA  ))
      3.400     1.400     1.400 peak   173 weight  0.10000E+01 volume  0.69369E-03 ppm1      0.877 ppm2      4.353 CV     1
 OR {  173}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 2    and name HA  ))
 ASSI {  174}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 4    and name HB  ))
      2.200     0.600     0.600 peak   174 weight  0.10000E+01 volume  0.89521E-02 ppm1      0.624 ppm2      3.411 CV     1
 ASSI {  175}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 4    and name HA  ))
      2.200     0.600     0.600 peak   175 weight  0.10000E+01 volume  0.83506E-02 ppm1      0.623 ppm2      4.494 CV     1
 ASSI {  178}
   (( segid "    " and resid 14   and name HB1 ))
   (( segid "    " and resid 14   and name HA  ))
      2.500     0.800     0.800 peak   178 weight  0.10000E+01 volume  0.42664E-02 ppm1      1.490 ppm2      4.940 CV     1
 ASSI {  181}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 14   and name HA  ))
      3.100     1.200     1.200 peak   181 weight  0.10000E+01 volume  0.10882E-02 ppm1      1.389 ppm2      4.943 CV     1
 ASSI {  182}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HA  ))
      2.500     0.800     0.800 peak   182 weight  0.10000E+01 volume  0.36864E-02 ppm1      0.952 ppm2      4.940 CV     1
 ASSI {  187}
   (( segid "    " and resid 6    and name HD2 ))
   (( segid "    " and resid 5    and name HA  ))
      2.400     0.700     0.700 peak   187 weight  0.10000E+01 volume  0.56061E-02 ppm1      3.712 ppm2      4.826 CV     1
 ASSI {  188}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 5    and name HA  ))
      2.400     0.700     0.700 peak   188 weight  0.10000E+01 volume  0.48665E-02 ppm1      3.633 ppm2      4.825 CV     1
 ASSI {  190}
   (( segid "    " and resid 4    and name HB  ))
   (( segid "    " and resid 4    and name HA  ))
      2.200     0.600     0.600 peak   190 weight  0.10000E+01 volume  0.77473E-02 ppm1      3.414 ppm2      4.494 CV     1
 ASSI {  191}
   (( segid "    " and resid 2    and name HB  ))
   (( segid "    " and resid 2    and name HA  ))
      2.100     0.600     0.600 peak   191 weight  0.10000E+01 volume  0.10135E-01 ppm1      3.425 ppm2      4.353 CV     1
 ASSI {  193}
   (( segid "    " and resid 10   and name HA2 ))
   (( segid "    " and resid 10   and name HA1 ))
      1.800     0.400     0.400 peak   193 weight  0.10000E+01 volume  0.29212E-01 ppm1      3.984 ppm2      4.027 CV     1
 ASSI {  194}
   (( segid "    " and resid 7    and name HA1 ))
   (( segid "    " and resid 7    and name HA2 ))
      1.900     0.400     0.400 peak   194 weight  0.10000E+01 volume  0.22673E-01 ppm1      3.915 ppm2      4.012 CV     1
 ASSI {  196}
   (( segid "    " and resid 9    and name HA1 ))
   (( segid "    " and resid 9    and name HA2 ))
      2.000     0.500     0.500 peak   196 weight  0.10000E+01 volume  0.17766E-01 ppm1      3.829 ppm2      4.121 CV     1
 ASSI {  197}
   (( segid "    " and resid 8    and name HA2 ))
   (( segid "    " and resid 8    and name HA1 ))
      2.000     0.500     0.500 peak   197 weight  0.10000E+01 volume  0.16815E-01 ppm1      3.854 ppm2      3.955 CV     1
 ASSI {  198}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 6    and name HD2 ))
      1.800     0.400     0.400 peak   198 weight  0.10000E+01 volume  0.30558E-01 ppm1      3.633 ppm2      3.710 CV     1
 ASSI {  199}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 18   and name HB2 ))
      1.800     0.400     0.400 peak   199 weight  0.10000E+01 volume  0.26501E-01 ppm1      2.961 ppm2      3.240 CV     1
 ASSI {  200}
   (( segid "    " and resid 3    and name HB2 ))
   (( segid "    " and resid 3    and name HB1 ))
      1.700     0.400     0.500 peak   200 weight  0.10000E+01 volume  0.42815E-01 ppm1      3.007 ppm2      3.138 CV     1
 ASSI {  201}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 12   and name HB1 ))
      1.700     0.400     0.500 peak   201 weight  0.10000E+01 volume  0.35322E-01 ppm1      2.769 ppm2      2.876 CV     1
 ASSI {  207}
   (( segid "    " and resid 14   and name HG  ))
   (( segid "    " and resid 12   and name HB1 ))
      3.200     1.300     1.300 peak   207 weight  0.10000E+01 volume  0.86261E-03 ppm1      1.315 ppm2      2.877 CV     1
 ASSI {  209}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HB1 ))
      2.900     1.100     1.100 peak   209 weight  0.10000E+01 volume  0.15495E-02 ppm1      0.623 ppm2      2.876 CV     1
 ASSI {  212}
   (( segid "    " and resid 17   and name HB2 ))
   (( segid "    " and resid 17   and name HG1 ))
      2.400     0.700     0.700 peak   212 weight  0.10000E+01 volume  0.55009E-02 ppm1      2.012 ppm2      2.447 CV     1
 OR {  212}
   (( segid "    " and resid 17   and name HB2 ))
   (( segid "    " and resid 17   and name HG2 ))
 ASSI {  215}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HB2 ))
      2.600     0.900     0.900 peak   215 weight  0.10000E+01 volume  0.29456E-02 ppm1      1.839 ppm2      2.202 CV     1
 ASSI {  216}
   (( segid "    " and resid 14   and name HB2 ))
   (( segid "    " and resid 11   and name HB  ))
      2.800     1.000     1.000 peak   216 weight  0.10000E+01 volume  0.18935E-02 ppm1      1.699 ppm2      2.110 CV     1
 ASSI {  219}
   (( segid "    " and resid 14   and name HB1 ))
   (( segid "    " and resid 11   and name HB  ))
      2.800     1.000     1.000 peak   219 weight  0.10000E+01 volume  0.19549E-02 ppm1      1.489 ppm2      2.110 CV     1
 ASSI {  220}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 19   and name HB  ))
      2.600     0.900     0.900 peak   220 weight  0.10000E+01 volume  0.29456E-02 ppm1      1.240 ppm2      2.119 CV     1
 OR {  220}
   (( segid "    " and resid 19   and name HG11))
   (( segid "    " and resid 19   and name HB  ))
 OR {  220}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 19   and name HB  ))
 ASSI {  223}
   (( segid "    " and resid 14   and name HB1 ))
   (( segid "    " and resid 14   and name HB2 ))
      1.800     0.400     0.400 peak   223 weight  0.10000E+01 volume  0.32942E-01 ppm1      1.490 ppm2      1.694 CV     1
 ASSI {  225}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 14   and name HB2 ))
      2.900     1.100     1.100 peak   225 weight  0.10000E+01 volume  0.15516E-02 ppm1      1.388 ppm2      1.695 CV     1
 ASSI {  230}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HB2 ))
      2.300     0.700     0.700 peak   230 weight  0.10000E+01 volume  0.62017E-02 ppm1      0.918 ppm2      1.695 CV     1
 ASSI {  232}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 5    and name HG  ))
      2.400     0.700     0.700 peak   232 weight  0.10000E+01 volume  0.58991E-02 ppm1      0.877 ppm2      1.588 CV     1
 OR {  232}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 5    and name HG  ))
 ASSI {  233}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HB1 ))
      2.100     0.500     0.500 peak   233 weight  0.10000E+01 volume  0.12463E-01 ppm1      0.946 ppm2      1.482 CV     1
 ASSI {  239}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 5    and name HB2 ))
      2.000     0.500     0.500 peak   239 weight  0.10000E+01 volume  0.14541E-01 ppm1      0.872 ppm2      1.468 CV     1
 OR {  239}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 5    and name HB1 ))
 OR {  239}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 5    and name HB2 ))
 ASSI {  240}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 19   and name HA  ))
      3.600     1.600     1.600 peak   240 weight  0.10000E+01 volume  0.43652E-03 ppm1      6.795 ppm2      3.887 CV     1
 ASSI {  242}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 17   and name HB1 ))
! loosen 'cause 4/30 violation
!      3.800     1.800     1.800 peak   242 weight  0.10000E+01 volume  0.31503E-03 ppm1      7.271 ppm2      2.230 CV     1
      3.800     1.800     1.800 peak   242 weight  0.10000E+01 volume  0.31503E-03 ppm1      7.271 ppm2      2.230 CV     1
 ASSI {  246}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 16   and name HB2 ))
      4.100     2.100     1.900 peak   246 weight  0.10000E+01 volume  0.20233E-03 ppm1      8.630 ppm2      5.237 CV     1
 ASSI {  247}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 16   and name HB1 ))
      3.900     1.900     1.900 peak   247 weight  0.10000E+01 volume  0.29185E-03 ppm1      8.633 ppm2      5.640 CV     1
 ASSI {  249}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 15   and name HA  ))
      3.500     1.500     1.500 peak   249 weight  0.10000E+01 volume  0.53004E-03 ppm1      8.630 ppm2      4.993 CV     1
 ASSI {  250}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 6    and name HD2 ))
      3.600     1.600     1.600 peak   250 weight  0.10000E+01 volume  0.48794E-03 ppm1      8.669 ppm2      3.711 CV     1
 ASSI {  252}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      3.600     1.600     1.600 peak   252 weight  0.10000E+01 volume  0.47596E-03 ppm1      8.585 ppm2      3.673 CV     1
 ASSI {  253}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      3.500     1.500     1.500 peak   253 weight  0.10000E+01 volume  0.58072E-03 ppm1      8.584 ppm2      1.694 CV     1
 ASSI {  255}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HB1 ))
      3.700     1.700     1.700 peak   255 weight  0.10000E+01 volume  0.38189E-03 ppm1      8.316 ppm2      2.229 CV     1
 ASSI {  256}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HB2 ))
      3.600     1.600     1.600 peak   256 weight  0.10000E+01 volume  0.48754E-03 ppm1      8.314 ppm2      2.014 CV     1
 ASSI {  258}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      3.800     1.800     1.800 peak   258 weight  0.10000E+01 volume  0.32908E-03 ppm1      8.143 ppm2      4.350 CV     1
 ASSI {  259}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      4.100     2.100     1.900 peak   259 weight  0.10000E+01 volume  0.21093E-03 ppm1      8.189 ppm2      4.352 CV     1
 ASSI {  261}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 6    and name HD1 ))
      3.800     1.800     1.800 peak   261 weight  0.10000E+01 volume  0.31766E-03 ppm1      8.190 ppm2      3.631 CV     1
 ASSI {  262}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HB2 ))
      3.400     1.400     1.400 peak   262 weight  0.10000E+01 volume  0.68227E-03 ppm1      8.149 ppm2      3.002 CV     1
 ASSI {  263}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      3.900     1.900     1.900 peak   263 weight  0.10000E+01 volume  0.28734E-03 ppm1      8.191 ppm2      2.760 CV     1
 ASSI {  264}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 17   and name HG2 ))
      3.900     1.900     1.900 peak   264 weight  0.10000E+01 volume  0.28258E-03 ppm1      8.074 ppm2      2.450 CV     1
 OR {  264}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 17   and name HG1 ))
 ASSI {  265}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 5    and name HG  ))
      4.000     2.000     2.000 peak   265 weight  0.10000E+01 volume  0.24935E-03 ppm1      8.148 ppm2      1.582 CV     1
 ASSI {  267}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 6    and name HG1 ))
      3.800     1.800     1.800 peak   267 weight  0.10000E+01 volume  0.34619E-03 ppm1      8.670 ppm2      1.835 CV     1
 ASSI {  268}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      3.700     1.700     1.700 peak   268 weight  0.10000E+01 volume  0.37372E-03 ppm1      8.389 ppm2      1.694 CV     1
 ASSI {  269}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 14   and name HB1 ))
      3.800     1.800     1.800 peak   269 weight  0.10000E+01 volume  0.31229E-03 ppm1      8.389 ppm2      1.488 CV     1
 ASSI {  270}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 4    and name HA  ))
      3.800     1.800     1.800 peak   270 weight  0.10000E+01 volume  0.33206E-03 ppm1      7.275 ppm2      4.492 CV     1
 ASSI {  271}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 6    and name HB1 ))
      3.900     1.900     1.900 peak   271 weight  0.10000E+01 volume  0.27746E-03 ppm1      8.064 ppm2      1.937 CV     1
 ASSI {  272}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 6    and name HB1 ))
      4.200     2.200     1.800 peak   272 weight  0.10000E+01 volume  0.19031E-03 ppm1      8.321 ppm2      1.932 CV     1
 ASSI {  275}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 11   and name HN  ))
      3.300     1.300     1.300 peak   275 weight  0.10000E+01 volume  0.82741E-03 ppm1      8.669 ppm2      8.394 CV     1
 ASSI {  277}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 4    and name HN  ))
      3.600     1.700     1.700 peak   277 weight  0.10000E+01 volume  0.42551E-03 ppm1      8.640 ppm2      8.150 CV     1
 ASSI {  280}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HB1 ))
      2.100     0.500     0.500 peak   280 weight  0.10000E+01 volume  0.13045E-01 ppm1      0.912 ppm2      1.480 CV     1
 ASSI {  287}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 20   and name HN  ))
      3.300     1.400     1.400 peak   287 weight  0.10000E+01 volume  0.70519E-03 ppm1      8.581 ppm2      8.292 CV     1
 ASSI {  288}
   (( segid "    " and resid 19   and name HA  ))
   (( segid "    " and resid 18   and name HA  ))
      3.600     1.600     1.600 peak   288 weight  0.10000E+01 volume  0.43591E-03 ppm1      3.896 ppm2      4.765 CV     1
 ASSI {  289}
   (( segid "    " and resid 6    and name HD2 ))
   (( segid "    " and resid 6    and name HA  ))
      3.600     1.600     1.600 peak   289 weight  0.10000E+01 volume  0.47133E-03 ppm1      3.709 ppm2      4.348 CV     1
 ASSI {  292}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 6    and name HA  ))
      3.900     1.900     1.900 peak   292 weight  0.10000E+01 volume  0.26382E-03 ppm1      3.628 ppm2      4.351 CV     1
 ASSI {  293}
   (( segid "    " and resid 6    and name HD2 ))
   (( segid "    " and resid 11   and name HA  ))
      3.300     1.400     1.400 peak   293 weight  0.10000E+01 volume  0.71600E-03 ppm1      3.630 ppm2      4.261 CV     1
 ASSI {  297}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 14   and name HA  ))
      3.400     1.500     1.500 peak   297 weight  0.10000E+01 volume  0.61855E-03 ppm1      3.241 ppm2      4.941 CV     1
 ASSI {  299}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 13   and name HA  ))
      3.400     1.500     1.500 peak   299 weight  0.10000E+01 volume  0.59189E-03 ppm1      3.243 ppm2      4.690 CV     1
 ASSI {  300}
   (( segid "    " and resid 3    and name HB1 ))
   (( segid "    " and resid 2    and name HA  ))
      3.900     1.900     1.900 peak   300 weight  0.10000E+01 volume  0.28010E-03 ppm1      3.139 ppm2      4.352 CV     1
 ASSI {  301}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 14   and name HA  ))
      4.100     2.100     1.900 peak   301 weight  0.10000E+01 volume  0.19883E-03 ppm1      2.956 ppm2      4.940 CV     1
 ASSI {  307}
   (( segid "    " and resid 1    and name HB1 ))
   (( segid "    " and resid 2    and name HB  ))
      3.700     1.700     1.700 peak   307 weight  0.10000E+01 volume  0.40473E-03 ppm1      2.616 ppm2      3.417 CV     1
 ASSI {  311}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 5    and name HA  ))
      4.300     2.300     1.700 peak   311 weight  0.10000E+01 volume  0.16092E-03 ppm1      1.835 ppm2      4.815 CV     1
 ASSI {  312}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 12   and name HB2 ))
      3.900     1.900     1.900 peak   312 weight  0.10000E+01 volume  0.26630E-03 ppm1      1.836 ppm2      2.763 CV     1
 ASSI {  317}
   (( segid "    " and resid 14   and name HB1 ))
   (( segid "    " and resid 11   and name HA  ))
      4.000     2.000     2.000 peak   317 weight  0.10000E+01 volume  0.22933E-03 ppm1      1.483 ppm2      4.262 CV     1
 ASSI {  318}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 3    and name HA  ))
      3.700     1.700     1.700 peak   318 weight  0.10000E+01 volume  0.41937E-03 ppm1      0.622 ppm2      4.608 CV     1
 ASSI {  322}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 18   and name HB1 ))
      4.200     2.200     1.800 peak   322 weight  0.10000E+01 volume  0.18596E-03 ppm1      0.921 ppm2      2.965 CV     1
 ASSI {  323}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 12   and name HB1 ))
      3.800     1.800     1.800 peak   323 weight  0.10000E+01 volume  0.31025E-03 ppm1      0.912 ppm2      2.875 CV     1
 ASSI {  324}
   (  segid "    " and resid 11   and name HG2%)
   (( segid "    " and resid 12   and name HB2 ))
      4.000     2.000     2.000 peak   324 weight  0.10000E+01 volume  0.22933E-03 ppm1      0.913 ppm2      2.768 CV     1
 ASSI {  332}
   (( segid "    " and resid 19   and name HB  ))
   (( segid "    " and resid 18   and name HB2 ))
      3.900     1.900     1.900 peak   332 weight  0.10000E+01 volume  0.28001E-03 ppm1      2.115 ppm2      3.235 CV     1
 ASSI {  333}
   (( segid "    " and resid 19   and name HB  ))
   (( segid "    " and resid 18   and name HB1 ))
      4.100     2.100     1.900 peak   333 weight  0.10000E+01 volume  0.21169E-03 ppm1      2.121 ppm2      2.960 CV     1
 ASSI {  341}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 6    and name HD2 ))
      3.900     1.900     1.900 peak   341 weight  0.10000E+01 volume  0.30488E-03 ppm1      2.884 ppm2      3.626 CV     1
 ASSI {  342}
   (( segid "    " and resid 7    and name HA2 ))
   (( segid "    " and resid 6    and name HA  ))
      3.800     1.800     1.800 peak   342 weight  0.10000E+01 volume  0.34782E-03 ppm1      4.033 ppm2      4.349 CV     1
 ASSI {  343}
   (( segid "    " and resid 7    and name HA1 ))
   (( segid "    " and resid 6    and name HA  ))
      4.300     2.300     1.700 peak   343 weight  0.10000E+01 volume  0.15896E-03 ppm1      3.930 ppm2      4.348 CV     1
 ASSI {  344}
   (( segid "    " and resid 10   and name HA1 ))
   (( segid "    " and resid 6    and name HA  ))
      3.800     1.800     1.800 peak   344 weight  0.10000E+01 volume  0.32422E-03 ppm1      4.042 ppm2      4.264 CV     1
 ASSI {  345}
   (( segid "    " and resid 10   and name HA2 ))
   (( segid "    " and resid 6    and name HA  ))
      3.800     1.800     1.800 peak   345 weight  0.10000E+01 volume  0.32474E-03 ppm1      3.981 ppm2      4.264 CV     1
 ASSI {  349}
   (( segid "    " and resid 19   and name HG11))
   (( segid "    " and resid 18   and name HA  ))
      4.200     2.200     1.800 peak   349 weight  0.10000E+01 volume  0.17063E-03 ppm1      1.620 ppm2      4.763 CV     1
 ASSI {  351}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 12   and name HA  ))
      3.900     1.900     1.900 peak   351 weight  0.10000E+01 volume  0.27116E-03 ppm1      1.949 ppm2      4.180 CV     1
 ASSI {  352}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      3.600     1.600     1.600 peak   352 weight  0.10000E+01 volume  0.49579E-03 ppm1      8.394 ppm2      4.178 CV     1
 ASSI {    1}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 16   and name HB1 ))
      2.900     1.000     1.000 peak     1 weight  0.10000E+01 volume  0.18505E-02 ppm1     10.477 ppm2      5.642 CV     1
 ASSI {    2}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 17   and name HN  ))
      3.100     1.200     1.200 peak     2 weight  0.10000E+01 volume  0.12116E-02 ppm1     10.476 ppm2      8.638 CV     1
 ASSI {    7}
   (( segid "    " and resid 16   and name HN  ))
   (  segid "    " and resid 15   and name HG2%)
      2.700     0.900     0.900 peak     7 weight  0.10000E+01 volume  0.24427E-02 ppm1     10.477 ppm2      1.382 CV     1
 ASSI {    9}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HA  ))
      2.200     0.600     0.600 peak     9 weight  0.10000E+01 volume  0.94035E-02 ppm1      8.690 ppm2      4.351 CV     1
 ASSI {   25}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HB1 ))
      2.300     0.700     0.700 peak    25 weight  0.10000E+01 volume  0.61477E-02 ppm1      8.642 ppm2      3.138 CV     1
 ASSI {   39}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 10   and name HA2 ))
      2.300     0.700     0.700 peak    39 weight  0.10000E+01 volume  0.59255E-02 ppm1      8.391 ppm2      4.028 CV     1
 ASSI {   43}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 9    and name HA2 ))
      2.600     0.800     0.800 peak    43 weight  0.10000E+01 volume  0.36095E-02 ppm1      8.325 ppm2      4.122 CV     1
 ASSI {   49}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      2.900     1.100     1.100 peak    49 weight  0.10000E+01 volume  0.15904E-02 ppm1      8.314 ppm2      2.962 CV     1
 ASSI {   50}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HG2 ))
      3.300     1.400     1.400 peak    50 weight  0.10000E+01 volume  0.74438E-03 ppm1      8.313 ppm2      2.448 CV     1
 OR {   50}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HG1 ))
 ASSI {   52}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HB  ))
      2.500     0.800     0.800 peak    52 weight  0.10000E+01 volume  0.38943E-02 ppm1      8.286 ppm2      2.119 CV     1
 ASSI {   68}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      2.200     0.600     0.600 peak    68 weight  0.10000E+01 volume  0.97862E-02 ppm1      8.077 ppm2      4.181 CV     1
 ASSI {   69}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HB1 ))
      3.200     1.300     1.300 peak    69 weight  0.10000E+01 volume  0.88929E-03 ppm1      8.074 ppm2      2.877 CV     1
! ASSI {   72}
!   (( segid "    " and resid 14   and name HN  ))
!   (( segid "    " and resid 14   and name HG  ))
!      2.600     0.800     0.800 peak    72 weight  0.10000E+01 volume  0.31819E-02 ppm1      8.076 ppm2      1.310 CV     1
 ASSI {   72}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HG  ))
      3.500     1.000     1.000 peak    72 weight  0.10000E+01 volume  0.31819E-02 ppm1      8.076 ppm2      1.310 CV     1
 ASSI {   73}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HA  ))
      2.800     0.900     0.900 peak    73 weight  0.10000E+01 volume  0.22933E-02 ppm1      8.073 ppm2      4.941 CV     1
 ASSI {   75}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 10   and name HA2 ))
      2.400     0.700     0.700 peak    75 weight  0.10000E+01 volume  0.46963E-02 ppm1      8.066 ppm2      4.028 CV     1
 ASSI {   83}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HA  ))
      2.800     1.000     1.000 peak    83 weight  0.10000E+01 volume  0.21302E-02 ppm1      8.053 ppm2      4.764 CV     1
 ASSI {   84}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HA  ))
      2.400     0.700     0.700 peak    84 weight  0.10000E+01 volume  0.56383E-02 ppm1      8.053 ppm2      3.893 CV     1
 ASSI {   85}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      2.300     0.700     0.700 peak    85 weight  0.10000E+01 volume  0.65214E-02 ppm1      8.052 ppm2      3.240 CV     1
 ASSI {   86}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      2.400     0.700     0.700 peak    86 weight  0.10000E+01 volume  0.58138E-02 ppm1      8.052 ppm2      2.963 CV     1
 ASSI {   98}
   (( segid "    " and resid 3    and name HZ  ))
   (  segid "    " and resid 4    and name HG2%)
      3.100     1.200     1.200 peak    98 weight  0.10000E+01 volume  0.12280E-02 ppm1      7.195 ppm2      0.618 CV     1
 ASSI {  101}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 16   and name HB2 ))
      2.900     1.000     1.000 peak   101 weight  0.10000E+01 volume  0.17279E-02 ppm1      6.799 ppm2      5.242 CV     1
 ASSI {  103}
   (( segid "    " and resid 20   and name HA  ))
   (  segid "    " and resid 19   and name HG2%)
      3.200     1.300     1.300 peak   103 weight  0.10000E+01 volume  0.94831E-03 ppm1      6.799 ppm2      0.893 CV     1
 ASSI {  104}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 9    and name HN  ))
      2.900     1.100     1.100 peak   104 weight  0.10000E+01 volume  0.16649E-02 ppm1      8.684 ppm2      8.330 CV     1
 ASSI {  105}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 18   and name HN  ))
      2.600     0.800     0.800 peak   105 weight  0.10000E+01 volume  0.32193E-02 ppm1      8.634 ppm2      8.321 CV     1
 ASSI {  106}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 2    and name HN  ))
      3.400     1.400     1.400 peak   106 weight  0.10000E+01 volume  0.69069E-03 ppm1      8.642 ppm2      8.064 CV     1
 ASSI {  108}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 10   and name HN  ))
      2.600     0.900     0.900 peak   108 weight  0.10000E+01 volume  0.30748E-02 ppm1      8.323 ppm2      8.066 CV     1
 ASSI {  121}
   (( segid "    " and resid 3    and name HB1 ))
   (( segid "    " and resid 3    and name HA  ))
      2.500     0.800     0.800 peak   121 weight  0.10000E+01 volume  0.43554E-02 ppm1      3.139 ppm2      4.610 CV     1
 ASSI {  125}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 13   and name HA  ))
      3.100     1.200     1.200 peak   125 weight  0.10000E+01 volume  0.12316E-02 ppm1      2.962 ppm2      4.690 CV     1
 ASSI {  128}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 12   and name HA  ))
      2.400     0.700     0.700 peak   128 weight  0.10000E+01 volume  0.49278E-02 ppm1      2.880 ppm2      4.181 CV     1
 ASSI {  136}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 6    and name HA  ))
      2.300     0.600     0.600 peak   136 weight  0.10000E+01 volume  0.71746E-02 ppm1      2.208 ppm2      4.350 CV     1
 ASSI {  138}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 6    and name HD1 ))
      3.200     1.300     1.300 peak   138 weight  0.10000E+01 volume  0.94351E-03 ppm1      2.208 ppm2      3.632 CV     1
 ASSI {  139}
   (( segid "    " and resid 19   and name HB  ))
   (( segid "    " and resid 19   and name HA  ))
      2.800     1.000     1.000 peak   139 weight  0.10000E+01 volume  0.20323E-02 ppm1      2.123 ppm2      3.890 CV     1
 ASSI {  140}
   (( segid "    " and resid 11   and name HB  ))
   (( segid "    " and resid 11   and name HA  ))
      2.500     0.800     0.800 peak   140 weight  0.10000E+01 volume  0.42189E-02 ppm1      2.114 ppm2      4.260 CV     1
 ASSI {  142}
   (( segid "    " and resid 17   and name HB2 ))
   (( segid "    " and resid 17   and name HA  ))
      2.500     0.800     0.800 peak   142 weight  0.10000E+01 volume  0.40045E-02 ppm1      2.016 ppm2      4.258 CV     1
 ASSI {  146}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 6    and name HA  ))
      3.000     1.100     1.100 peak   146 weight  0.10000E+01 volume  0.13187E-02 ppm1      1.839 ppm2      4.351 CV     1
 ASSI {  148}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 6    and name HD2 ))
      2.500     0.800     0.800 peak   148 weight  0.10000E+01 volume  0.39829E-02 ppm1      1.839 ppm2      3.710 CV     1
 ASSI {  149}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 6    and name HD1 ))
      2.700     0.900     0.900 peak   149 weight  0.10000E+01 volume  0.27832E-02 ppm1      1.839 ppm2      3.631 CV     1
 ASSI {  150}
   (( segid "    " and resid 19   and name HG11))
   (( segid "    " and resid 19   and name HA  ))
      2.900     1.100     1.100 peak   150 weight  0.10000E+01 volume  0.15720E-02 ppm1      1.622 ppm2      3.891 CV     1
 ASSI {  152}
   (( segid "    " and resid 5    and name HG  ))
   (( segid "    " and resid 6    and name HD1 ))
      3.200     1.300     1.300 peak   152 weight  0.10000E+01 volume  0.88450E-03 ppm1      1.595 ppm2      3.631 CV     1
 ASSI {  164}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 13   and name HA  ))
      3.300     1.300     1.300 peak   164 weight  0.10000E+01 volume  0.81519E-03 ppm1      0.919 ppm2      4.693 CV     1
 OR {  164}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 13   and name HA  ))
 ASSI {  171}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 6    and name HD2 ))
      2.800     1.000     1.000 peak   171 weight  0.10000E+01 volume  0.19081E-02 ppm1      0.884 ppm2      3.710 CV     1
 OR {  171}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 6    and name HD2 ))
 ASSI {  172}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 6    and name HD1 ))
      2.700     0.900     0.900 peak   172 weight  0.10000E+01 volume  0.25600E-02 ppm1      0.883 ppm2      3.631 CV     1
 OR {  172}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 6    and name HD1 ))
 ASSI {  173}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 2    and name HA  ))
      3.200     1.300     1.300 peak   173 weight  0.10000E+01 volume  0.96996E-03 ppm1      0.877 ppm2      4.353 CV     1
 ASSI {  177}
   (( segid "    " and resid 14   and name HB2 ))
   (( segid "    " and resid 14   and name HA  ))
      2.700     0.900     0.900 peak   177 weight  0.10000E+01 volume  0.27845E-02 ppm1      1.700 ppm2      4.941 CV     1
 ASSI {  186}
   (( segid "    " and resid 15   and name HB  ))
   (( segid "    " and resid 15   and name HA  ))
      2.200     0.600     0.600 peak   186 weight  0.10000E+01 volume  0.88376E-02 ppm1      3.677 ppm2      4.994 CV     1
 ASSI {  192}
   (( segid "    " and resid 4    and name HB  ))
   (( segid "    " and resid 12   and name HA  ))
      2.900     1.100     1.100 peak   192 weight  0.10000E+01 volume  0.15552E-02 ppm1      3.413 ppm2      4.181 CV     1
 ASSI {  202}
   (( segid "    " and resid 1    and name HB1 ))
   (( segid "    " and resid 1    and name HB2 ))
      1.900     0.400     0.400 peak   202 weight  0.10000E+01 volume  0.23391E-01 ppm1      2.616 ppm2      3.084 CV     1
 ASSI {  210}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HB2 ))
      2.800     1.000     1.000 peak   210 weight  0.10000E+01 volume  0.19987E-02 ppm1      0.624 ppm2      2.766 CV     1
 ASSI {  215}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 6    and name HB2 ))
      2.500     0.800     0.800 peak   215 weight  0.10000E+01 volume  0.41511E-02 ppm1      1.839 ppm2      2.202 CV     1
 ASSI {  241}
   (( segid "    " and resid 20   and name HA  ))
   (  segid "    " and resid 15   and name HG2%)
      3.500     1.600     1.600 peak   241 weight  0.10000E+01 volume  0.50607E-03 ppm1      6.801 ppm2      1.382 CV     1
 ASSI {  243}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 17   and name HG1 ))
      3.800     1.800     1.800 peak   243 weight  0.10000E+01 volume  0.35226E-03 ppm1      7.275 ppm2      2.443 CV     1
 OR {  243}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 17   and name HG2 ))
 ASSI {  251}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 6    and name HD1 ))
      3.500     1.500     1.500 peak   251 weight  0.10000E+01 volume  0.53596E-03 ppm1      8.668 ppm2      3.631 CV     1
 ASSI {  257}
   (( segid "    " and resid 20   and name HN  ))
   (  segid "    " and resid 19   and name HG2%)
      3.600     1.600     1.600 peak   257 weight  0.10000E+01 volume  0.43822E-03 ppm1      8.287 ppm2      1.613 CV     1
 OR {  257}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HG11))
 ASSI {  260}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 6    and name HD2 ))
      3.400     1.500     1.500 peak   260 weight  0.10000E+01 volume  0.62126E-03 ppm1      8.193 ppm2      3.710 CV     1
 ASSI {  266}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 5    and name HB2 ))
      3.600     1.600     1.600 peak   266 weight  0.10000E+01 volume  0.49404E-03 ppm1      8.149 ppm2      1.475 CV     1
 OR {  266}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 5    and name HB1 ))
 ASSI {  267}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 6    and name HG2 ))
      3.600     1.600     1.600 peak   267 weight  0.10000E+01 volume  0.45967E-03 ppm1      8.670 ppm2      1.835 CV     1
 ASSI {  273}
   (( segid "    " and resid 3    and name HN  ))
   (  segid "    " and resid 3    and name HD% )
      3.400     1.400     1.400 peak   273 weight  0.10000E+01 volume  0.67103E-03 ppm1      8.641 ppm2      7.276 CV     1
 ASSI {  274}
   (( segid "    " and resid 4    and name HN  ))
   (  segid "    " and resid 3    and name HD% )
      3.400     1.500     1.500 peak   274 weight  0.10000E+01 volume  0.60367E-03 ppm1      8.149 ppm2      7.275 CV     1
 ASSI {  276}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 10   and name HN  ))
      3.500     1.500     1.500 peak   276 weight  0.10000E+01 volume  0.53096E-03 ppm1      8.678 ppm2      8.070 CV     1
 ASSI {  278}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 19   and name HN  ))
      3.700     1.700     1.700 peak   278 weight  0.10000E+01 volume  0.38283E-03 ppm1      8.585 ppm2      8.061 CV     1
 ASSI {  279}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 11   and name HA  ))
      3.300     1.400     1.400 peak   279 weight  0.10000E+01 volume  0.76442E-03 ppm1      8.067 ppm2      4.258 CV     1
 ASSI {  290}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 11   and name HA  ))
      3.400     1.500     1.500 peak   290 weight  0.10000E+01 volume  0.62512E-03 ppm1      3.705 ppm2      4.258 CV     1
 ASSI {  291}
   (( segid "    " and resid 6    and name HD2 ))
   (( segid "    " and resid 12   and name HA  ))
      3.400     1.400     1.400 peak   291 weight  0.10000E+01 volume  0.63820E-03 ppm1      3.710 ppm2      4.180 CV     1
 ASSI {  295}
   (( segid "    " and resid 2    and name HB  ))
   (( segid "    " and resid 3    and name HA  ))
      3.600     1.600     1.600 peak   295 weight  0.10000E+01 volume  0.46300E-03 ppm1      3.419 ppm2      4.606 CV     1
 ASSI {  302}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 11   and name HA  ))
      3.500     1.600     1.600 peak   302 weight  0.10000E+01 volume  0.50853E-03 ppm1      2.879 ppm2      4.258 CV     1
 ASSI {  303}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 11   and name HA  ))
      3.500     1.500     1.500 peak   303 weight  0.10000E+01 volume  0.56395E-03 ppm1      2.768 ppm2      4.261 CV     1
 ASSI {  305}
   (( segid "    " and resid 1    and name HB1 ))
   (( segid "    " and resid 1    and name HA  ))
      3.500     1.500     1.500 peak   305 weight  0.10000E+01 volume  0.52397E-03 ppm1      2.616 ppm2      4.852 CV     1
 ASSI {  311}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 5    and name HA  ))
      3.700     1.700     1.700 peak   311 weight  0.10000E+01 volume  0.41259E-03 ppm1      1.835 ppm2      4.815 CV     1
 ASSI {  312}
   (( segid "    " and resid 6    and name HG2 ))
   (( segid "    " and resid 12   and name HB2 ))
      3.600     1.600     1.600 peak   312 weight  0.10000E+01 volume  0.43453E-03 ppm1      1.836 ppm2      2.763 CV     1
 ASSI {  313}
   (( segid "    " and resid 19   and name HG11))
   (( segid "    " and resid 18   and name HB1 ))
      3.400     1.400     1.400 peak   313 weight  0.10000E+01 volume  0.70040E-03 ppm1      1.625 ppm2      2.961 CV     1
 ASSI {  314}
   (( segid "    " and resid 5    and name HG  ))
   (( segid "    " and resid 6    and name HD2 ))
      3.700     1.700     1.700 peak   314 weight  0.10000E+01 volume  0.41678E-03 ppm1      1.591 ppm2      3.712 CV     1
 ASSI {  319}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 3    and name HB1 ))
      3.800     1.800     1.800 peak   319 weight  0.10000E+01 volume  0.33442E-03 ppm1      0.624 ppm2      3.130 CV     1
 ASSI {  320}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 3    and name HB2 ))
      3.500     1.600     1.600 peak   320 weight  0.10000E+01 volume  0.49729E-03 ppm1      0.619 ppm2      2.994 CV     1
 ASSI {  321}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 4    and name HB  ))
      3.500     1.600     1.600 peak   321 weight  0.10000E+01 volume  0.50534E-03 ppm1      0.882 ppm2      3.416 CV     1
 OR {  321}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 4    and name HB  ))
 ASSI {  330}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 20   and name HN  ))
      3.800     1.800     1.800 peak   330 weight  0.10000E+01 volume  0.31184E-03 ppm1     10.474 ppm2      8.297 CV     1
 ASSI {  331}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 20   and name HA  ))
      3.800     1.800     1.800 peak   331 weight  0.10000E+01 volume  0.34669E-03 ppm1     10.475 ppm2      6.804 CV     1
 ASSI {  334}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 4    and name HA  ))
      3.400     1.400     1.400 peak   334 weight  0.10000E+01 volume  0.70250E-03 ppm1      0.880 ppm2      4.491 CV     1
 OR {  334}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 4    and name HA  ))
 ASSI {  338}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HD2 ))
      3.600     1.600     1.600 peak   338 weight  0.10000E+01 volume  0.44663E-03 ppm1      8.688 ppm2      3.713 CV     1
 ASSI {  347}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 18   and name HB1 ))
      3.700     1.700     1.700 peak   347 weight  0.10000E+01 volume  0.40315E-03 ppm1      1.242 ppm2      2.963 CV     1
 ASSI {  351}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 12   and name HA  ))
      3.500     1.600     1.600 peak   351 weight  0.10000E+01 volume  0.51476E-03 ppm1      1.949 ppm2      4.180 CV     1


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    CYS   1          HT1       CYS   1  -0.309   2.710   3.036
    2   2H    CYS   1          HT2       CYS   1   0.363   1.311   2.343
    3   3H    CYS   1          HT3       CYS   1   0.519   1.597   4.009
    4    HA   CYS   1           HA       CYS   1  -1.278  -0.027   3.038
    5   1HB   CYS   1          HB2       CYS   1  -0.859   0.299   5.391
    6   2HB   CYS   1          HB1       CYS   1  -1.586   1.899   5.347
    7   1HN   ABA   2          HN        ABU   2  -4.302   1.335   1.833
    8    HA   ABA   2           HA       ABU   2  -4.589  -0.883   2.167
    9   2HB   ABA   2          HB        ABU   2  -3.186  -1.989   4.031
   10   1HG   ABA   2          HG21      ABU   2  -5.569  -1.208   4.163
   11   2HG   ABA   2          HG22      ABU   2  -4.968   0.310   4.827
   12   3HG   ABA   2          HG23      ABU   2  -4.704  -1.200   5.699
   13    H    PHE   3           HN       PHE   3  -2.847  -2.966   2.699
   14    HA   PHE   3           HA       PHE   3  -0.457  -2.844   1.146
   15   1HB   PHE   3          HB2       PHE   3  -0.670  -4.499   2.904
   16   2HB   PHE   3          HB1       PHE   3  -2.098  -5.186   2.140
   17    HD1  PHE   3           HD1      PHE   3   1.290  -4.274   0.861
   18    HD2  PHE   3           HD2      PHE   3  -1.652  -7.304   1.393
   19    HE1  PHE   3           HE1      PHE   3   2.702  -5.865  -0.378
   20    HE2  PHE   3           HE2      PHE   3  -0.243  -8.898   0.162
   21    HZ   PHE   3           HZ       PHE   3   1.934  -8.177  -0.730
   22   1HN   ABA   4          HN        ABU   4  -0.925  -2.067  -0.892
   23    HA   ABA   4           HA       ABU   4  -2.488  -3.899  -2.593
   24   2HB   ABA   4          HB        ABU   4  -1.034  -2.658  -4.445
   25   1HG   ABA   4          HG21      ABU   4  -1.045  -5.056  -4.095
   26   2HG   ABA   4          HG22      ABU   4  -0.012  -4.880  -2.676
   27   3HG   ABA   4          HG23      ABU   4   0.615  -4.488  -4.277
   28    H    LEU   5           HN       LEU   5  -3.376  -1.497  -1.035
   29    HA   LEU   5           HA       LEU   5  -4.451   0.030  -3.307
   30   1HB   LEU   5          HB2       LEU   5  -5.773  -1.022  -0.844
   31   2HB   LEU   5          HB1       LEU   5  -6.402   0.424  -1.612
   32    HG   LEU   5           HG       LEU   5  -5.990  -2.146  -3.113
   33   1HD1  LEU   5          HD11      LEU   5  -8.008  -1.488  -1.140
   34   2HD1  LEU   5          HD12      LEU   5  -7.687  -3.018  -1.955
   35   3HD1  LEU   5          HD13      LEU   5  -8.714  -1.807  -2.724
   36   1HD2  LEU   5          HD21      LEU   5  -7.423  -1.178  -4.742
   37   2HD2  LEU   5          HD22      LEU   5  -6.185   0.017  -4.352
   38   3HD2  LEU   5          HD23      LEU   5  -7.809   0.179  -3.683
   39    HA   PRO   6           HA       PRO   6  -1.920   3.179  -1.234
   40   1HB   PRO   6          HB2       PRO   6  -3.086   4.657  -3.522
   41   2HB   PRO   6          HB1       PRO   6  -1.409   4.560  -2.986
   42   1HG   PRO   6          HG2       PRO   6  -2.307   3.238  -5.147
   43   2HG   PRO   6          HG1       PRO   6  -1.025   2.593  -4.108
   44   1HD   PRO   6          HD2       PRO   6  -3.853   1.740  -4.367
   45   2HD   PRO   6          HD1       PRO   6  -2.430   0.820  -3.851
   46    H    GLY   7           HN       GLY   7  -3.182   3.558   0.589
   47   1HA   GLY   7          HA2       GLY   7  -5.694   5.004   0.274
   48   2HA   GLY   7          HA1       GLY   7  -5.061   4.325   1.766
   49    H    GLY   8           HN       GLY   8  -3.779   5.563   3.086
   50   1HA   GLY   8          HA2       GLY   8  -3.300   8.331   2.181
   51   2HA   GLY   8          HA1       GLY   8  -4.000   7.984   3.755
   52    H    GLY   9           HN       GLY   9  -1.099   7.743   1.791
   53   1HA   GLY   9          HA2       GLY   9   0.971   8.465   2.864
   54   2HA   GLY   9          HA1       GLY   9   0.450   7.606   4.305
   55    H    GLY  10           HN       GLY  10  -0.003   6.212   1.153
   56   1HA   GLY  10          HA2       GLY  10   2.458   4.796   1.043
   57   2HA   GLY  10          HA1       GLY  10   1.207   3.798   1.770
   58    H    VAL  11           HN       VAL  11   2.622   3.379  -0.677
   59    HA   VAL  11           HA       VAL  11   0.357   3.388  -2.566
   60    HB   VAL  11           HB       VAL  11   3.260   3.373  -3.410
   61   1HG1  VAL  11          HG11      VAL  11   1.897   4.435  -5.473
   62   2HG1  VAL  11          HG12      VAL  11   0.665   3.365  -4.800
   63   3HG1  VAL  11          HG13      VAL  11   2.227   2.712  -5.294
   64   1HG2  VAL  11          HG21      VAL  11   1.537   5.659  -2.677
   65   2HG2  VAL  11          HG22      VAL  11   2.491   5.823  -4.152
   66   3HG2  VAL  11          HG23      VAL  11   3.292   5.490  -2.617
   67    H    CYS  12           HN       CYS  12   0.640   1.480  -4.175
   68    HA   CYS  12           HA       CYS  12   0.568  -0.880  -2.709
   69   1HB   CYS  12          HB2       CYS  12  -0.489  -0.502  -4.937
   70   2HB   CYS  12          HB1       CYS  12   1.108  -0.640  -5.658
   71   1HN   ABA  13          HN        ABU  13   2.325  -1.407  -1.530
   72    HA   ABA  13           HA       ABU  13   4.636  -2.413  -2.992
   73   2HB   ABA  13          HB        ABU  13   3.292  -3.066  -0.497
   74   1HG   ABA  13          HG21      ABU  13   5.277  -4.667  -2.093
   75   2HG   ABA  13          HG22      ABU  13   3.587  -4.482  -2.563
   76   3HG   ABA  13          HG23      ABU  13   3.996  -5.263  -1.035
   77    H    LEU  14           HN       LEU  14   3.736   0.388  -1.483
   78    HA   LEU  14           HA       LEU  14   6.540   1.103  -0.926
   79   1HB   LEU  14          HB2       LEU  14   4.472   2.908  -2.173
   80   2HB   LEU  14          HB1       LEU  14   6.186   3.223  -1.994
   81    HG   LEU  14           HG       LEU  14   4.967   1.134  -3.815
   82   1HD1  LEU  14          HD11      LEU  14   6.335   2.946  -5.348
   83   2HD1  LEU  14          HD12      LEU  14   5.578   3.970  -4.127
   84   3HD1  LEU  14          HD13      LEU  14   4.587   2.900  -5.121
   85   1HD2  LEU  14          HD21      LEU  14   7.215   0.566  -2.904
   86   2HD2  LEU  14          HD22      LEU  14   7.833   2.063  -3.603
   87   3HD2  LEU  14          HD23      LEU  14   7.193   0.797  -4.653
   88   1HN   ABA  15          HN        ABU  15   6.325   1.001   1.333
   89    HA   ABA  15           HA       ABU  15   4.254   2.620   2.594
   90   2HB   ABA  15          HB        ABU  15   6.232   3.635   4.038
   91   1HG   ABA  15          HG21      ABU  15   6.051   5.651   2.709
   92   2HG   ABA  15          HG22      ABU  15   4.485   4.843   2.791
   93   3HG   ABA  15          HG23      ABU  15   5.466   4.718   1.331
   94   1HN   DHA  16          HN        DHA  16   4.196   2.381   4.870
   95   2HB   DHA  16          HB1       DHA  16   5.879   2.173   7.088
   96   3HB   DHA  16          HB2       DHA  16   5.519   0.551   7.949
   97    H    GLU  17           HN       GLU  17   3.319  -0.216   4.248
   98    HA   GLU  17           HA       GLU  17   2.611  -2.502   5.883
   99   1HB   GLU  17          HB2       GLU  17   0.930  -2.950   4.266
  100   2HB   GLU  17          HB1       GLU  17   0.942  -1.214   4.495
  101   1HG   GLU  17          HG2       GLU  17   2.503  -2.440   2.265
  102   2HG   GLU  17          HG1       GLU  17   0.763  -2.213   2.107
  103    H    CYS  18           HN       CYS  18   4.898  -1.702   3.541
  104    HA   CYS  18           HA       CYS  18   5.418  -4.548   3.020
  105   1HB   CYS  18          HB2       CYS  18   5.718  -2.169   1.192
  106   2HB   CYS  18          HB1       CYS  18   6.433  -3.737   0.836
  107    H    ILE  19           HN       ILE  19   7.258  -1.505   2.587
  108    HA   ILE  19           HA       ILE  19   9.425  -2.794   4.117
  109    HB   ILE  19           HB       ILE  19   9.722  -0.564   2.090
  110   1HG1  ILE  19          HG12      ILE  19   9.062  -2.654   0.998
  111   2HG1  ILE  19          HG11      ILE  19  10.734  -2.256   0.628
  112   1HG2  ILE  19          HG21      ILE  19  11.391  -0.830   4.036
  113   2HG2  ILE  19          HG22      ILE  19  12.028  -0.689   2.396
  114   3HG2  ILE  19          HG23      ILE  19  11.934  -2.269   3.176
  115   1HD1  ILE  19          HD11      ILE  19  11.391  -4.226   1.363
  116   2HD1  ILE  19          HD12      ILE  19   9.708  -4.657   1.665
  117   3HD1  ILE  19          HD13      ILE  19  10.671  -3.914   2.944
  118   1HN   TEE  20          HN        TEA  20   9.240   0.567   3.253
  119    HB2  TEE  20           HB2      TEA  20   7.114   2.470   4.706
  120    HA   TEE  20           HA       TEA  20   7.958   1.330   5.017
  Start of MODEL    2
    1   1H    CYS   1          HT1       CYS   1   0.067   1.996   3.660
    2   2H    CYS   1          HT2       CYS   1  -0.575   3.008   2.462
    3   3H    CYS   1          HT3       CYS   1  -0.011   1.459   2.050
    4    HA   CYS   1           HA       CYS   1  -1.814   0.414   2.776
    5   1HB   CYS   1          HB2       CYS   1  -1.498   1.028   5.092
    6   2HB   CYS   1          HB1       CYS   1  -2.110   2.650   4.788
    7   1HN   ABA   2          HN        ABU   2  -4.613   1.831   1.199
    8    HA   ABA   2           HA       ABU   2  -5.034  -0.333   1.724
    9   2HB   ABA   2          HB        ABU   2  -3.923  -1.287   3.812
   10   1HG   ABA   2          HG21      ABU   2  -6.180  -0.347   3.787
   11   2HG   ABA   2          HG22      ABU   2  -5.514   1.260   4.085
   12   3HG   ABA   2          HG23      ABU   2  -5.353  -0.002   5.307
   13    H    PHE   3           HN       PHE   3  -3.235  -2.305   2.774
   14    HA   PHE   3           HA       PHE   3  -0.767  -2.406   1.416
   15   1HB   PHE   3          HB2       PHE   3  -1.195  -3.858   3.304
   16   2HB   PHE   3          HB1       PHE   3  -2.545  -4.615   2.471
   17    HD1  PHE   3           HD1      PHE   3   0.979  -3.885   1.453
   18    HD2  PHE   3           HD2      PHE   3  -2.061  -6.803   2.039
   19    HE1  PHE   3           HE1      PHE   3   2.482  -5.624   0.577
   20    HE2  PHE   3           HE2      PHE   3  -0.561  -8.548   1.167
   21    HZ   PHE   3           HZ       PHE   3   1.714  -7.957   0.436
   22   1HN   ABA   4          HN        ABU   4  -0.753  -2.059  -0.747
   23    HA   ABA   4           HA       ABU   4  -2.134  -4.061  -2.381
   24   2HB   ABA   4          HB        ABU   4  -0.694  -2.779  -4.222
   25   1HG   ABA   4          HG21      ABU   4   0.130  -4.913  -2.288
   26   2HG   ABA   4          HG22      ABU   4   1.175  -4.422  -3.622
   27   3HG   ABA   4          HG23      ABU   4  -0.427  -5.081  -3.952
   28    H    LEU   5           HN       LEU   5  -3.400  -1.612  -1.148
   29    HA   LEU   5           HA       LEU   5  -4.505  -0.508  -3.644
   30   1HB   LEU   5          HB2       LEU   5  -5.976  -1.371  -1.160
   31   2HB   LEU   5          HB1       LEU   5  -6.713  -0.504  -2.497
   32    HG   LEU   5           HG       LEU   5  -5.376  -3.189  -2.773
   33   1HD1  LEU   5          HD11      LEU   5  -7.282  -4.242  -2.247
   34   2HD1  LEU   5          HD12      LEU   5  -8.285  -3.036  -3.055
   35   3HD1  LEU   5          HD13      LEU   5  -7.700  -2.743  -1.417
   36   1HD2  LEU   5          HD21      LEU   5  -7.071  -1.519  -4.616
   37   2HD2  LEU   5          HD22      LEU   5  -6.687  -3.215  -4.904
   38   3HD2  LEU   5          HD23      LEU   5  -5.395  -2.016  -4.843
   39    HA   PRO   6           HA       PRO   6  -3.007   3.063  -1.169
   40   1HB   PRO   6          HB2       PRO   6  -2.711   4.141  -3.890
   41   2HB   PRO   6          HB1       PRO   6  -1.523   4.035  -2.590
   42   1HG   PRO   6          HG2       PRO   6  -1.356   2.462  -4.741
   43   2HG   PRO   6          HG1       PRO   6  -0.935   1.863  -3.123
   44   1HD   PRO   6          HD2       PRO   6  -3.435   1.432  -4.700
   45   2HD   PRO   6          HD1       PRO   6  -2.511   0.270  -3.736
   46    H    GLY   7           HN       GLY   7  -5.134   3.547  -0.441
   47   1HA   GLY   7          HA2       GLY   7  -6.701   5.268  -2.258
   48   2HA   GLY   7          HA1       GLY   7  -7.358   4.433  -0.856
   49    H    GLY   8           HN       GLY   8  -5.107   5.089   0.847
   50   1HA   GLY   8          HA2       GLY   8  -4.593   7.848   0.925
   51   2HA   GLY   8          HA1       GLY   8  -5.967   7.507   1.969
   52    H    GLY   9           HN       GLY   9  -2.581   6.747   1.362
   53   1HA   GLY   9          HA2       GLY   9  -1.790   6.832   4.024
   54   2HA   GLY   9          HA1       GLY   9  -2.234   5.165   3.697
   55    H    GLY  10           HN       GLY  10  -1.341   5.347   0.878
   56   1HA   GLY  10          HA2       GLY  10   1.343   6.114   0.689
   57   2HA   GLY  10          HA1       GLY  10   1.312   4.446   1.241
   58    H    VAL  11           HN       VAL  11   2.271   3.689  -0.677
   59    HA   VAL  11           HA       VAL  11   0.379   3.574  -2.932
   60    HB   VAL  11           HB       VAL  11   3.348   3.481  -3.412
   61   1HG1  VAL  11          HG11      VAL  11   2.769   3.956  -5.682
   62   2HG1  VAL  11          HG12      VAL  11   1.086   4.243  -5.243
   63   3HG1  VAL  11          HG13      VAL  11   1.764   2.620  -5.119
   64   1HG2  VAL  11          HG21      VAL  11   2.449   5.973  -4.303
   65   2HG2  VAL  11          HG22      VAL  11   3.569   5.648  -2.979
   66   3HG2  VAL  11          HG23      VAL  11   1.844   5.811  -2.654
   67    H    CYS  12           HN       CYS  12   0.665   1.571  -4.240
   68    HA   CYS  12           HA       CYS  12   0.539  -0.658  -2.603
   69   1HB   CYS  12          HB2       CYS  12  -0.525  -0.564  -4.798
   70   2HB   CYS  12          HB1       CYS  12   1.058  -0.571  -5.569
   71   1HN   ABA  13          HN        ABU  13   2.223  -1.351  -1.404
   72    HA   ABA  13           HA       ABU  13   4.589  -2.307  -2.825
   73   2HB   ABA  13          HB        ABU  13   3.328  -2.862  -0.222
   74   1HG   ABA  13          HG21      ABU  13   4.474  -5.147  -1.049
   75   2HG   ABA  13          HG22      ABU  13   4.316  -4.309  -2.592
   76   3HG   ABA  13          HG23      ABU  13   2.892  -4.598  -1.596
   77    H    LEU  14           HN       LEU  14   3.724   0.552  -1.633
   78    HA   LEU  14           HA       LEU  14   6.500   1.208  -0.912
   79   1HB   LEU  14          HB2       LEU  14   4.497   3.074  -2.169
   80   2HB   LEU  14          HB1       LEU  14   6.223   3.316  -2.000
   81    HG   LEU  14           HG       LEU  14   4.896   1.295  -3.823
   82   1HD1  LEU  14          HD11      LEU  14   5.406   2.682  -5.610
   83   2HD1  LEU  14          HD12      LEU  14   6.569   3.628  -4.682
   84   3HD1  LEU  14          HD13      LEU  14   4.842   3.817  -4.383
   85   1HD2  LEU  14          HD21      LEU  14   6.950   0.490  -4.395
   86   2HD2  LEU  14          HD22      LEU  14   7.264   0.888  -2.705
   87   3HD2  LEU  14          HD23      LEU  14   7.780   1.990  -3.982
   88   1HN   ABA  15          HN        ABU  15   6.440   1.279   1.264
   89    HA   ABA  15           HA       ABU  15   4.294   2.802   2.556
   90   2HB   ABA  15          HB        ABU  15   6.318   3.631   4.089
   91   1HG   ABA  15          HG21      ABU  15   4.675   5.080   3.149
   92   2HG   ABA  15          HG22      ABU  15   5.319   4.855   1.525
   93   3HG   ABA  15          HG23      ABU  15   6.260   5.735   2.729
   94   1HN   DHA  16          HN        DHA  16   4.291   2.488   4.908
   95   2HB   DHA  16          HB1       DHA  16   6.124   1.800   6.998
   96   3HB   DHA  16          HB2       DHA  16   5.537   0.186   7.740
   97    H    GLU  17           HN       GLU  17   3.598  -0.149   3.857
   98    HA   GLU  17           HA       GLU  17   2.168  -2.229   5.287
   99   1HB   GLU  17          HB2       GLU  17   1.041  -2.573   3.120
  100   2HB   GLU  17          HB1       GLU  17   0.942  -0.903   3.646
  101   1HG   GLU  17          HG2       GLU  17   2.852  -0.384   2.134
  102   2HG   GLU  17          HG1       GLU  17   2.756  -2.035   1.530
  103    H    CYS  18           HN       CYS  18   4.958  -1.744   3.411
  104    HA   CYS  18           HA       CYS  18   5.340  -4.639   3.110
  105   1HB   CYS  18          HB2       CYS  18   5.849  -2.430   1.123
  106   2HB   CYS  18          HB1       CYS  18   6.485  -4.056   0.917
  107    H    ILE  19           HN       ILE  19   7.354  -1.691   2.617
  108    HA   ILE  19           HA       ILE  19   9.350  -3.018   4.334
  109    HB   ILE  19           HB       ILE  19   9.884  -1.115   2.046
  110   1HG1  ILE  19          HG12      ILE  19  10.504  -4.055   2.402
  111   2HG1  ILE  19          HG11      ILE  19   9.302  -3.374   1.311
  112   1HG2  ILE  19          HG21      ILE  19  11.405  -1.473   4.342
  113   2HG2  ILE  19          HG22      ILE  19  11.943  -0.771   2.815
  114   3HG2  ILE  19          HG23      ILE  19  12.189  -2.487   3.129
  115   1HD1  ILE  19          HD11      ILE  19  12.055  -3.876   0.846
  116   2HD1  ILE  19          HD12      ILE  19  11.772  -2.140   0.720
  117   3HD1  ILE  19          HD13      ILE  19  10.836  -3.259  -0.270
  118   1HN   TEE  20          HN        TEA  20   9.137   0.286   3.123
  119    HB2  TEE  20           HB2      TEA  20   7.886   2.576   3.610
  120    HA   TEE  20           HA       TEA  20   8.140   1.005   4.942
  Start of MODEL    3
    1   1H    CYS   1          HT1       CYS   1  -0.297   1.520   1.811
    2   2H    CYS   1          HT2       CYS   1  -0.163   2.073   3.412
    3   3H    CYS   1          HT3       CYS   1  -0.855   3.070   2.231
    4    HA   CYS   1           HA       CYS   1  -2.059   0.466   2.673
    5   1HB   CYS   1          HB2       CYS   1  -1.667   1.242   4.937
    6   2HB   CYS   1          HB1       CYS   1  -2.365   2.809   4.548
    7   1HN   ABA   2          HN        ABU   2  -4.908   1.735   1.079
    8    HA   ABA   2           HA       ABU   2  -5.284  -0.398   1.745
    9   2HB   ABA   2          HB        ABU   2  -3.828  -1.164   3.832
   10   1HG   ABA   2          HG21      ABU   2  -5.797  -0.958   4.855
   11   2HG   ABA   2          HG22      ABU   2  -6.367  -0.080   3.435
   12   3HG   ABA   2          HG23      ABU   2  -5.704   0.802   4.809
   13    H    PHE   3           HN       PHE   3  -3.517  -2.375   2.718
   14    HA   PHE   3           HA       PHE   3  -1.038  -2.502   1.414
   15   1HB   PHE   3          HB2       PHE   3  -1.530  -4.029   3.202
   16   2HB   PHE   3          HB1       PHE   3  -2.922  -4.675   2.343
   17    HD1  PHE   3           HD1      PHE   3   0.604  -4.070   1.281
   18    HD2  PHE   3           HD2      PHE   3  -2.537  -6.881   1.869
   19    HE1  PHE   3           HE1      PHE   3   2.005  -5.842   0.305
   20    HE2  PHE   3           HE2      PHE   3  -1.141  -8.654   0.894
   21    HZ   PHE   3           HZ       PHE   3   1.132  -8.137   0.110
   22   1HN   ABA   4          HN        ABU   4  -0.825  -2.177  -0.722
   23    HA   ABA   4           HA       ABU   4  -2.247  -4.014  -2.494
   24   2HB   ABA   4          HB        ABU   4  -0.669  -2.845  -4.241
   25   1HG   ABA   4          HG21      ABU   4  -0.507  -5.176  -3.656
   26   2HG   ABA   4          HG22      ABU   4   0.288  -4.779  -2.131
   27   3HG   ABA   4          HG23      ABU   4   1.108  -4.470  -3.663
   28    H    LEU   5           HN       LEU   5  -3.437  -1.543  -1.228
   29    HA   LEU   5           HA       LEU   5  -4.323  -0.268  -3.725
   30   1HB   LEU   5          HB2       LEU   5  -6.019  -1.142  -1.390
   31   2HB   LEU   5          HB1       LEU   5  -6.601  -0.200  -2.753
   32    HG   LEU   5           HG       LEU   5  -5.363  -2.924  -3.046
   33   1HD1  LEU   5          HD11      LEU   5  -7.856  -2.298  -1.902
   34   2HD1  LEU   5          HD12      LEU   5  -7.263  -3.880  -2.410
   35   3HD1  LEU   5          HD13      LEU   5  -8.183  -2.880  -3.535
   36   1HD2  LEU   5          HD21      LEU   5  -5.401  -1.347  -5.001
   37   2HD2  LEU   5          HD22      LEU   5  -7.162  -1.423  -4.929
   38   3HD2  LEU   5          HD23      LEU   5  -6.231  -2.886  -5.248
   39    HA   PRO   6           HA       PRO   6  -2.662   3.130  -1.128
   40   1HB   PRO   6          HB2       PRO   6  -2.849   4.309  -3.846
   41   2HB   PRO   6          HB1       PRO   6  -1.515   4.361  -2.691
   42   1HG   PRO   6          HG2       PRO   6  -1.365   2.781  -4.814
   43   2HG   PRO   6          HG1       PRO   6  -0.790   2.217  -3.232
   44   1HD   PRO   6          HD2       PRO   6  -3.335   1.584  -4.653
   45   2HD   PRO   6          HD1       PRO   6  -2.284   0.496  -3.735
   46    H    GLY   7           HN       GLY   7  -4.380   3.805   0.043
   47   1HA   GLY   7          HA2       GLY   7  -6.574   5.141  -1.412
   48   2HA   GLY   7          HA1       GLY   7  -6.793   4.223   0.068
   49    H    GLY   8           HN       GLY   8  -4.106   6.420  -0.363
   50   1HA   GLY   8          HA2       GLY   8  -4.299   8.793   0.187
   51   2HA   GLY   8          HA1       GLY   8  -5.493   8.350   1.393
   52    H    GLY   9           HN       GLY   9  -2.571   6.487   0.966
   53   1HA   GLY   9          HA2       GLY   9  -0.859   7.850   2.674
   54   2HA   GLY   9          HA1       GLY   9  -1.833   6.799   3.693
   55    H    GLY  10           HN       GLY  10   0.188   6.743   0.772
   56   1HA   GLY  10          HA2       GLY  10   2.161   5.239   0.889
   57   2HA   GLY  10          HA1       GLY  10   1.076   4.048   1.601
   58    H    VAL  11           HN       VAL  11   2.671   3.759  -0.788
   59    HA   VAL  11           HA       VAL  11   0.529   3.552  -2.797
   60    HB   VAL  11           HB       VAL  11   3.460   3.308  -3.456
   61   1HG1  VAL  11          HG11      VAL  11   1.858   2.555  -5.134
   62   2HG1  VAL  11          HG12      VAL  11   2.726   3.989  -5.683
   63   3HG1  VAL  11          HG13      VAL  11   1.069   4.132  -5.096
   64   1HG2  VAL  11          HG21      VAL  11   2.487   5.883  -4.188
   65   2HG2  VAL  11          HG22      VAL  11   3.851   5.469  -3.150
   66   3HG2  VAL  11          HG23      VAL  11   2.239   5.652  -2.458
   67    H    CYS  12           HN       CYS  12   0.804   1.524  -4.209
   68    HA   CYS  12           HA       CYS  12   0.519  -0.678  -2.573
   69   1HB   CYS  12          HB2       CYS  12  -0.438  -0.594  -4.806
   70   2HB   CYS  12          HB1       CYS  12   1.173  -0.638  -5.515
   71   1HN   ABA  13          HN        ABU  13   2.129  -1.283  -1.247
   72    HA   ABA  13           HA       ABU  13   4.496  -2.487  -2.456
   73   2HB   ABA  13          HB        ABU  13   3.153  -2.645   0.196
   74   1HG   ABA  13          HG21      ABU  13   2.912  -4.153  -1.967
   75   2HG   ABA  13          HG22      ABU  13   2.831  -4.838  -0.343
   76   3HG   ABA  13          HG23      ABU  13   4.327  -4.945  -1.273
   77    H    LEU  14           HN       LEU  14   3.762   0.517  -1.556
   78    HA   LEU  14           HA       LEU  14   6.548   1.092  -0.792
   79   1HB   LEU  14          HB2       LEU  14   4.634   2.963  -2.173
   80   2HB   LEU  14          HB1       LEU  14   6.363   3.157  -1.976
   81    HG   LEU  14           HG       LEU  14   5.007   1.095  -3.725
   82   1HD1  LEU  14          HD11      LEU  14   4.956   2.719  -5.239
   83   2HD1  LEU  14          HD12      LEU  14   6.719   2.754  -5.190
   84   3HD1  LEU  14          HD13      LEU  14   5.787   3.828  -4.148
   85   1HD2  LEU  14          HD21      LEU  14   7.096   0.251  -2.769
   86   2HD2  LEU  14          HD22      LEU  14   7.940   1.697  -3.326
   87   3HD2  LEU  14          HD23      LEU  14   7.264   0.564  -4.496
   88   1HN   ABA  15          HN        ABU  15   6.443   1.233   1.371
   89    HA   ABA  15           HA       ABU  15   4.330   2.833   2.594
   90   2HB   ABA  15          HB        ABU  15   6.355   3.713   4.110
   91   1HG   ABA  15          HG21      ABU  15   6.169   5.797   2.857
   92   2HG   ABA  15          HG22      ABU  15   4.597   5.012   2.997
   93   3HG   ABA  15          HG23      ABU  15   5.493   4.925   1.479
   94   1HN   DHA  16          HN        DHA  16   4.264   2.495   4.940
   95   2HB   DHA  16          HB1       DHA  16   6.074   1.717   7.067
   96   3HB   DHA  16          HB2       DHA  16   5.436   0.094   7.743
   97    H    GLU  17           HN       GLU  17   3.944  -0.367   3.753
   98    HA   GLU  17           HA       GLU  17   2.388  -2.392   5.184
   99   1HB   GLU  17          HB2       GLU  17   1.146  -2.642   3.076
  100   2HB   GLU  17          HB1       GLU  17   1.051  -1.008   3.700
  101   1HG   GLU  17          HG2       GLU  17   2.787  -0.334   2.087
  102   2HG   GLU  17          HG1       GLU  17   2.789  -1.975   1.442
  103    H    CYS  18           HN       CYS  18   5.179  -1.884   3.350
  104    HA   CYS  18           HA       CYS  18   5.565  -4.773   3.101
  105   1HB   CYS  18          HB2       CYS  18   6.039  -2.746   0.918
  106   2HB   CYS  18          HB1       CYS  18   6.761  -4.345   0.896
  107    H    ILE  19           HN       ILE  19   7.331  -1.718   2.481
  108    HA   ILE  19           HA       ILE  19   9.526  -2.828   4.108
  109    HB   ILE  19           HB       ILE  19   9.769  -0.758   1.917
  110   1HG1  ILE  19          HG12      ILE  19  10.561  -3.684   1.886
  111   2HG1  ILE  19          HG11      ILE  19   9.170  -3.008   1.046
  112   1HG2  ILE  19          HG21      ILE  19  11.931  -2.283   3.363
  113   2HG2  ILE  19          HG22      ILE  19  11.437  -0.639   3.768
  114   3HG2  ILE  19          HG23      ILE  19  12.143  -0.984   2.188
  115   1HD1  ILE  19          HD11      ILE  19  12.078  -2.556   0.488
  116   2HD1  ILE  19          HD12      ILE  19  10.810  -1.536  -0.187
  117   3HD1  ILE  19          HD13      ILE  19  10.853  -3.258  -0.569
  118   1HN   TEE  20          HN        TEA  20   8.848   0.430   2.960
  119    HB2  TEE  20           HB2      TEA  20   9.551   3.476   4.449
  120    HA   TEE  20           HA       TEA  20   7.718   1.182   4.901
  Start of MODEL    4
    1   1H    CYS   1          HT1       CYS   1  -0.227   1.473   1.948
    2   2H    CYS   1          HT2       CYS   1  -0.144   2.117   3.518
    3   3H    CYS   1          HT3       CYS   1  -0.812   3.033   2.259
    4    HA   CYS   1           HA       CYS   1  -2.027   0.456   2.722
    5   1HB   CYS   1          HB2       CYS   1  -1.683   1.126   5.010
    6   2HB   CYS   1          HB1       CYS   1  -2.280   2.748   4.669
    7   1HN   ABA   2          HN        ABU   2  -4.849   1.791   1.136
    8    HA   ABA   2           HA       ABU   2  -5.262  -0.351   1.759
    9   2HB   ABA   2          HB        ABU   2  -3.892  -1.178   3.864
   10   1HG   ABA   2          HG21      ABU   2  -6.279  -0.823   3.857
   11   2HG   ABA   2          HG22      ABU   2  -6.050   0.920   3.992
   12   3HG   ABA   2          HG23      ABU   2  -5.577  -0.138   5.320
   13    H    PHE   3           HN       PHE   3  -3.526  -2.316   2.799
   14    HA   PHE   3           HA       PHE   3  -1.020  -2.448   1.547
   15   1HB   PHE   3          HB2       PHE   3  -1.638  -3.880   3.435
   16   2HB   PHE   3          HB1       PHE   3  -2.853  -4.683   2.448
   17    HD1  PHE   3           HD1      PHE   3   0.709  -3.788   1.813
   18    HD2  PHE   3           HD2      PHE   3  -2.212  -6.871   2.102
   19    HE1  PHE   3           HE1      PHE   3   2.386  -5.438   1.096
   20    HE2  PHE   3           HE2      PHE   3  -0.532  -8.525   1.395
   21    HZ   PHE   3           HZ       PHE   3   1.746  -7.842   0.920
   22   1HN   ABA   4          HN        ABU   4  -0.874  -2.133  -0.617
   23    HA   ABA   4           HA       ABU   4  -2.193  -4.118  -2.312
   24   2HB   ABA   4          HB        ABU   4  -0.066  -2.190  -3.139
   25   1HG   ABA   4          HG21      ABU   4   1.092  -3.332  -1.523
   26   2HG   ABA   4          HG22      ABU   4   1.367  -4.365  -2.925
   27   3HG   ABA   4          HG23      ABU   4   0.140  -4.803  -1.734
   28    H    LEU   5           HN       LEU   5  -3.261  -1.411  -1.203
   29    HA   LEU   5           HA       LEU   5  -4.148  -0.349  -3.792
   30   1HB   LEU   5          HB2       LEU   5  -5.820  -1.019  -1.390
   31   2HB   LEU   5          HB1       LEU   5  -6.372   0.086  -2.637
   32    HG   LEU   5           HG       LEU   5  -5.555  -2.772  -3.135
   33   1HD1  LEU   5          HD11      LEU   5  -7.556  -2.806  -1.839
   34   2HD1  LEU   5          HD12      LEU   5  -8.008  -3.094  -3.521
   35   3HD1  LEU   5          HD13      LEU   5  -8.264  -1.506  -2.796
   36   1HD2  LEU   5          HD21      LEU   5  -5.337  -1.001  -4.970
   37   2HD2  LEU   5          HD22      LEU   5  -7.105  -0.980  -4.965
   38   3HD2  LEU   5          HD23      LEU   5  -6.240  -2.475  -5.340
   39    HA   PRO   6           HA       PRO   6  -2.184   3.072  -1.555
   40   1HB   PRO   6          HB2       PRO   6  -1.901   4.530  -3.893
   41   2HB   PRO   6          HB1       PRO   6  -0.711   3.395  -3.253
   42   1HG   PRO   6          HG2       PRO   6  -2.726   3.010  -5.408
   43   2HG   PRO   6          HG1       PRO   6  -1.078   2.379  -5.287
   44   1HD   PRO   6          HD2       PRO   6  -3.255   0.851  -4.798
   45   2HD   PRO   6          HD1       PRO   6  -1.717   0.619  -3.945
   46    H    GLY   7           HN       GLY   7  -4.216   3.570  -0.530
   47   1HA   GLY   7          HA2       GLY   7  -6.184   5.146  -1.921
   48   2HA   GLY   7          HA1       GLY   7  -6.135   4.827  -0.190
   49    H    GLY   8           HN       GLY   8  -4.984   6.190   1.163
   50   1HA   GLY   8          HA2       GLY   8  -3.668   8.502  -0.083
   51   2HA   GLY   8          HA1       GLY   8  -4.912   8.792   1.125
   52    H    GLY   9           HN       GLY   9  -3.070   5.964   1.603
   53   1HA   GLY   9          HA2       GLY   9  -1.397   7.376   3.582
   54   2HA   GLY   9          HA1       GLY   9  -2.263   5.902   3.988
   55    H    GLY  10           HN       GLY  10  -0.626   6.494   0.922
   56   1HA   GLY  10          HA2       GLY  10   1.797   5.712   0.826
   57   2HA   GLY  10          HA1       GLY  10   1.181   4.267   1.614
   58    H    VAL  11           HN       VAL  11   2.465   3.875  -0.683
   59    HA   VAL  11           HA       VAL  11   0.339   3.531  -2.695
   60    HB   VAL  11           HB       VAL  11   3.291   3.454  -3.318
   61   1HG1  VAL  11          HG11      VAL  11   1.742   4.487  -5.437
   62   2HG1  VAL  11          HG12      VAL  11   0.896   3.069  -4.816
   63   3HG1  VAL  11          HG13      VAL  11   2.570   2.934  -5.347
   64   1HG2  VAL  11          HG21      VAL  11   3.513   5.678  -3.394
   65   2HG2  VAL  11          HG22      VAL  11   2.127   5.699  -2.307
   66   3HG2  VAL  11          HG23      VAL  11   1.892   5.919  -4.043
   67    H    CYS  12           HN       CYS  12   0.547   1.517  -3.990
   68    HA   CYS  12           HA       CYS  12   0.614  -0.732  -2.368
   69   1HB   CYS  12          HB2       CYS  12  -0.597  -0.637  -4.499
   70   2HB   CYS  12          HB1       CYS  12   0.938  -0.587  -5.358
   71   1HN   ABA  13          HN        ABU  13   2.321  -1.561  -1.372
   72    HA   ABA  13           HA       ABU  13   4.674  -2.241  -2.952
   73   2HB   ABA  13          HB        ABU  13   3.304  -3.502  -0.894
   74   1HG   ABA  13          HG21      ABU  13   5.434  -4.003  -2.762
   75   2HG   ABA  13          HG22      ABU  13   4.229  -5.115  -2.111
   76   3HG   ABA  13          HG23      ABU  13   5.734  -4.824  -1.234
   77    H    LEU  14           HN       LEU  14   3.832   0.477  -1.741
   78    HA   LEU  14           HA       LEU  14   6.575   1.165  -0.924
   79   1HB   LEU  14          HB2       LEU  14   4.561   3.023  -2.180
   80   2HB   LEU  14          HB1       LEU  14   6.294   3.246  -2.039
   81    HG   LEU  14           HG       LEU  14   4.912   1.227  -3.835
   82   1HD1  LEU  14          HD11      LEU  14   6.045   2.712  -5.590
   83   2HD1  LEU  14          HD12      LEU  14   6.173   3.916  -4.307
   84   3HD1  LEU  14          HD13      LEU  14   4.589   3.326  -4.812
   85   1HD2  LEU  14          HD21      LEU  14   7.273   0.755  -2.782
   86   2HD2  LEU  14          HD22      LEU  14   7.817   1.929  -3.983
   87   3HD2  LEU  14          HD23      LEU  14   6.981   0.461  -4.495
   88   1HN   ABA  15          HN        ABU  15   6.474   1.233   1.271
   89    HA   ABA  15           HA       ABU  15   4.371   2.882   2.488
   90   2HB   ABA  15          HB        ABU  15   6.328   3.694   4.035
   91   1HG   ABA  15          HG21      ABU  15   6.571   5.262   1.651
   92   2HG   ABA  15          HG22      ABU  15   5.686   5.618   3.133
   93   3HG   ABA  15          HG23      ABU  15   4.905   4.713   1.836
   94   1HN   DHA  16          HN        DHA  16   4.155   2.562   4.768
   95   2HB   DHA  16          HB1       DHA  16   5.812   1.986   7.025
   96   3HB   DHA  16          HB2       DHA  16   5.186   0.393   7.779
   97    H    GLU  17           HN       GLU  17   3.654  -0.175   3.765
   98    HA   GLU  17           HA       GLU  17   2.195  -2.255   5.198
   99   1HB   GLU  17          HB2       GLU  17   1.020  -2.583   3.085
  100   2HB   GLU  17          HB1       GLU  17   0.952  -0.896   3.560
  101   1HG   GLU  17          HG2       GLU  17   2.892  -0.506   2.008
  102   2HG   GLU  17          HG1       GLU  17   2.654  -2.152   1.422
  103    H    CYS  18           HN       CYS  18   4.982  -1.699   3.322
  104    HA   CYS  18           HA       CYS  18   5.379  -4.587   2.983
  105   1HB   CYS  18          HB2       CYS  18   5.805  -2.351   1.022
  106   2HB   CYS  18          HB1       CYS  18   6.563  -3.923   0.805
  107    H    ILE  19           HN       ILE  19   7.324  -1.636   2.449
  108    HA   ILE  19           HA       ILE  19   9.507  -2.961   3.903
  109    HB   ILE  19           HB       ILE  19   9.744  -0.606   2.020
  110   1HG1  ILE  19          HG12      ILE  19  10.298  -3.527   1.452
  111   2HG1  ILE  19          HG11      ILE  19   8.871  -2.662   0.889
  112   1HG2  ILE  19          HG21      ILE  19  11.689  -2.367   3.464
  113   2HG2  ILE  19          HG22      ILE  19  11.654  -0.608   3.335
  114   3HG2  ILE  19          HG23      ILE  19  12.147  -1.582   1.951
  115   1HD1  ILE  19          HD11      ILE  19  11.216  -1.211   0.138
  116   2HD1  ILE  19          HD12      ILE  19   9.974  -1.937  -0.882
  117   3HD1  ILE  19          HD13      ILE  19  11.365  -2.893  -0.372
  118   1HN   TEE  20          HN        TEA  20   8.849   0.416   3.199
  119    HB2  TEE  20           HB2      TEA  20   7.523   2.495   3.998
  120    HA   TEE  20           HA       TEA  20   7.969   0.858   5.332
  Start of MODEL    5
    1   1H    CYS   1          HT1       CYS   1  -0.801   3.097   1.094
    2   2H    CYS   1          HT2       CYS   1   0.218   1.853   1.628
    3   3H    CYS   1          HT3       CYS   1  -0.172   3.143   2.666
    4    HA   CYS   1           HA       CYS   1  -1.592   0.733   2.113
    5   1HB   CYS   1          HB2       CYS   1  -0.815   2.066   4.310
    6   2HB   CYS   1          HB1       CYS   1  -2.450   2.701   4.173
    7   1HN   ABA   2          HN        ABU   2  -4.837   1.832   1.136
    8    HA   ABA   2           HA       ABU   2  -5.050  -0.284   1.873
    9   2HB   ABA   2          HB        ABU   2  -3.637  -0.918   3.920
   10   1HG   ABA   2          HG21      ABU   2  -6.011   0.197   3.733
   11   2HG   ABA   2          HG22      ABU   2  -5.178   1.569   4.463
   12   3HG   ABA   2          HG23      ABU   2  -5.210   0.014   5.294
   13    H    PHE   3           HN       PHE   3  -3.271  -2.168   2.825
   14    HA   PHE   3           HA       PHE   3  -0.829  -2.400   1.474
   15   1HB   PHE   3          HB2       PHE   3  -1.409  -3.770   3.414
   16   2HB   PHE   3          HB1       PHE   3  -2.686  -4.559   2.497
   17    HD1  PHE   3           HD1      PHE   3   0.894  -3.799   1.775
   18    HD2  PHE   3           HD2      PHE   3  -2.147  -6.756   2.103
   19    HE1  PHE   3           HE1      PHE   3   2.492  -5.515   1.037
   20    HE2  PHE   3           HE2      PHE   3  -0.552  -8.479   1.367
   21    HZ   PHE   3           HZ       PHE   3   1.749  -7.888   0.856
   22   1HN   ABA   4          HN        ABU   4  -0.753  -2.142  -0.696
   23    HA   ABA   4           HA       ABU   4  -2.126  -4.170  -2.291
   24   2HB   ABA   4          HB        ABU   4  -0.610  -2.917  -4.111
   25   1HG   ABA   4          HG21      ABU   4  -0.519  -5.283  -3.616
   26   2HG   ABA   4          HG22      ABU   4   0.335  -4.959  -2.107
   27   3HG   ABA   4          HG23      ABU   4   1.115  -4.621  -3.652
   28    H    LEU   5           HN       LEU   5  -3.067  -1.284  -1.268
   29    HA   LEU   5           HA       LEU   5  -4.158  -0.465  -3.868
   30   1HB   LEU   5          HB2       LEU   5  -5.638  -0.917  -1.302
   31   2HB   LEU   5          HB1       LEU   5  -6.266   0.156  -2.541
   32    HG   LEU   5           HG       LEU   5  -5.613  -2.756  -2.963
   33   1HD1  LEU   5          HD11      LEU   5  -7.620  -3.266  -2.170
   34   2HD1  LEU   5          HD12      LEU   5  -8.374  -2.128  -3.286
   35   3HD1  LEU   5          HD13      LEU   5  -7.845  -1.582  -1.693
   36   1HD2  LEU   5          HD21      LEU   5  -6.514  -2.534  -5.117
   37   2HD2  LEU   5          HD22      LEU   5  -5.442  -1.146  -4.916
   38   3HD2  LEU   5          HD23      LEU   5  -7.188  -0.943  -4.759
   39    HA   PRO   6           HA       PRO   6  -2.082   3.211  -2.187
   40   1HB   PRO   6          HB2       PRO   6  -2.037   4.411  -4.673
   41   2HB   PRO   6          HB1       PRO   6  -0.769   3.359  -4.041
   42   1HG   PRO   6          HG2       PRO   6  -2.971   2.742  -5.944
   43   2HG   PRO   6          HG1       PRO   6  -1.303   2.149  -5.926
   44   1HD   PRO   6          HD2       PRO   6  -3.394   0.657  -5.076
   45   2HD   PRO   6          HD1       PRO   6  -1.773   0.512  -4.379
   46    H    GLY   7           HN       GLY   7  -3.945   3.854  -1.026
   47   1HA   GLY   7          HA2       GLY   7  -6.102   5.117  -2.515
   48   2HA   GLY   7          HA1       GLY   7  -6.089   4.761  -0.795
   49    H    GLY   8           HN       GLY   8  -5.185   6.238   0.652
   50   1HA   GLY   8          HA2       GLY   8  -4.474   8.846  -0.549
   51   2HA   GLY   8          HA1       GLY   8  -5.574   8.721   0.815
   52    H    GLY   9           HN       GLY   9  -2.255   8.443  -0.240
   53   1HA   GLY   9          HA2       GLY   9  -0.584   9.414   1.238
   54   2HA   GLY   9          HA1       GLY   9  -1.458   8.709   2.590
   55    H    GLY  10           HN       GLY  10  -0.841   6.981  -0.391
   56   1HA   GLY  10          HA2       GLY  10   1.546   5.702   0.333
   57   2HA   GLY  10          HA1       GLY  10   0.207   4.740   0.944
   58    H    VAL  11           HN       VAL  11   2.112   3.963  -1.036
   59    HA   VAL  11           HA       VAL  11   0.283   3.524  -3.309
   60    HB   VAL  11           HB       VAL  11   3.295   3.601  -3.575
   61   1HG1  VAL  11          HG11      VAL  11   1.307   4.002  -5.776
   62   2HG1  VAL  11          HG12      VAL  11   1.724   2.377  -5.227
   63   3HG1  VAL  11          HG13      VAL  11   2.980   3.441  -5.863
   64   1HG2  VAL  11          HG21      VAL  11   1.705   5.823  -3.086
   65   2HG2  VAL  11          HG22      VAL  11   1.922   5.813  -4.837
   66   3HG2  VAL  11          HG23      VAL  11   3.330   5.818  -3.775
   67    H    CYS  12           HN       CYS  12   0.480   1.447  -4.299
   68    HA   CYS  12           HA       CYS  12   0.432  -0.649  -2.557
   69   1HB   CYS  12          HB2       CYS  12  -0.550  -0.774  -4.771
   70   2HB   CYS  12          HB1       CYS  12   1.051  -0.726  -5.504
   71   1HN   ABA  13          HN        ABU  13   2.025  -1.288  -1.264
   72    HA   ABA  13           HA       ABU  13   4.421  -2.387  -2.478
   73   2HB   ABA  13          HB        ABU  13   3.078  -2.620   0.163
   74   1HG   ABA  13          HG21      ABU  13   2.987  -4.896  -0.353
   75   2HG   ABA  13          HG22      ABU  13   4.308  -4.778  -1.516
   76   3HG   ABA  13          HG23      ABU  13   2.725  -4.101  -1.906
   77    H    LEU  14           HN       LEU  14   3.655   0.593  -1.525
   78    HA   LEU  14           HA       LEU  14   6.461   1.163  -0.883
   79   1HB   LEU  14          HB2       LEU  14   4.407   3.028  -2.071
   80   2HB   LEU  14          HB1       LEU  14   6.128   3.321  -1.915
   81    HG   LEU  14           HG       LEU  14   4.786   1.332  -3.757
   82   1HD1  LEU  14          HD11      LEU  14   6.387   2.874  -5.287
   83   2HD1  LEU  14          HD12      LEU  14   5.921   4.035  -4.042
   84   3HD1  LEU  14          HD13      LEU  14   4.681   3.211  -4.989
   85   1HD2  LEU  14          HD21      LEU  14   7.732   1.813  -3.291
   86   2HD2  LEU  14          HD22      LEU  14   7.038   0.790  -4.548
   87   3HD2  LEU  14          HD23      LEU  14   6.834   0.360  -2.851
   88   1HN   ABA  15          HN        ABU  15   6.510   1.160   1.299
   89    HA   ABA  15           HA       ABU  15   4.624   2.928   2.695
   90   2HB   ABA  15          HB        ABU  15   6.585   3.497   4.235
   91   1HG   ABA  15          HG21      ABU  15   6.051   4.508   1.501
   92   2HG   ABA  15          HG22      ABU  15   7.483   5.122   2.328
   93   3HG   ABA  15          HG23      ABU  15   5.889   5.314   3.062
   94   1HN   DHA  16          HN        DHA  16   4.320   2.427   4.903
   95   2HB   DHA  16          HB1       DHA  16   5.834   1.707   7.124
   96   3HB   DHA  16          HB2       DHA  16   5.219   0.069   7.778
   97    H    GLU  17           HN       GLU  17   3.574  -0.181   3.743
   98    HA   GLU  17           HA       GLU  17   2.142  -2.362   5.016
   99   1HB   GLU  17          HB2       GLU  17   1.280  -2.683   2.633
  100   2HB   GLU  17          HB1       GLU  17   0.807  -1.205   3.454
  101   1HG   GLU  17          HG2       GLU  17   2.565   0.009   2.260
  102   2HG   GLU  17          HG1       GLU  17   3.013  -1.477   1.425
  103    H    CYS  18           HN       CYS  18   4.985  -1.761   3.155
  104    HA   CYS  18           HA       CYS  18   5.449  -4.656   3.009
  105   1HB   CYS  18          HB2       CYS  18   5.970  -2.570   0.908
  106   2HB   CYS  18          HB1       CYS  18   6.824  -4.102   0.897
  107    H    ILE  19           HN       ILE  19   7.424  -1.703   2.451
  108    HA   ILE  19           HA       ILE  19   9.418  -2.944   4.226
  109    HB   ILE  19           HB       ILE  19   9.949  -0.908   2.062
  110   1HG1  ILE  19          HG12      ILE  19  10.404  -3.904   2.012
  111   2HG1  ILE  19          HG11      ILE  19   9.122  -3.068   1.143
  112   1HG2  ILE  19          HG21      ILE  19  11.585  -0.903   3.860
  113   2HG2  ILE  19          HG22      ILE  19  12.290  -1.578   2.390
  114   3HG2  ILE  19          HG23      ILE  19  11.790  -2.646   3.701
  115   1HD1  ILE  19          HD11      ILE  19  11.478  -1.784   0.389
  116   2HD1  ILE  19          HD12      ILE  19  10.509  -2.903  -0.570
  117   3HD1  ILE  19          HD13      ILE  19  11.857  -3.506   0.396
  118   1HN   TEE  20          HN        TEA  20   9.005   0.359   3.055
  119    HB2  TEE  20           HB2      TEA  20   7.007   1.528   5.276
  120    HA   TEE  20           HA       TEA  20   8.298   1.144   5.463
  Start of MODEL    6
    1   1H    CYS   1          HT1       CYS   1   0.174   0.871   5.510
    2   2H    CYS   1          HT2       CYS   1  -0.110   2.299   4.646
    3   3H    CYS   1          HT3       CYS   1   0.695   1.002   3.901
    4    HA   CYS   1           HA       CYS   1  -1.176  -0.137   3.489
    5   1HB   CYS   1          HB2       CYS   1  -1.490   0.077   6.145
    6   2HB   CYS   1          HB1       CYS   1  -2.802   1.138   5.632
    7   1HN   ABA   2          HN        ABU   2  -3.480   2.100   1.887
    8    HA   ABA   2           HA       ABU   2  -4.266   0.033   1.494
    9   2HB   ABA   2          HB        ABU   2  -3.830  -1.652   3.494
   10   1HG   ABA   2          HG21      ABU   2  -5.834  -0.602   4.612
   11   2HG   ABA   2          HG22      ABU   2  -6.013  -0.972   2.895
   12   3HG   ABA   2          HG23      ABU   2  -5.718   0.688   3.416
   13    H    PHE   3           HN       PHE   3  -3.210  -2.497   2.343
   14    HA   PHE   3           HA       PHE   3  -0.527  -2.656   1.214
   15   1HB   PHE   3          HB2       PHE   3  -1.025  -4.132   3.081
   16   2HB   PHE   3          HB1       PHE   3  -2.427  -4.784   2.240
   17    HD1  PHE   3           HD1      PHE   3   1.051  -4.170   1.034
   18    HD2  PHE   3           HD2      PHE   3  -1.993  -7.023   1.894
   19    HE1  PHE   3           HE1      PHE   3   2.444  -5.950   0.064
   20    HE2  PHE   3           HE2      PHE   3  -0.599  -8.806   0.929
   21    HZ   PHE   3           HZ       PHE   3   1.624  -8.269   0.014
   22   1HN   ABA   4          HN        ABU   4  -0.795  -2.006  -0.916
   23    HA   ABA   4           HA       ABU   4  -2.420  -3.832  -2.566
   24   2HB   ABA   4          HB        ABU   4  -0.915  -2.623  -4.423
   25   1HG   ABA   4          HG21      ABU   4   0.560  -4.562  -4.348
   26   2HG   ABA   4          HG22      ABU   4  -1.109  -5.040  -4.038
   27   3HG   ABA   4          HG23      ABU   4   0.037  -4.917  -2.702
   28    H    LEU   5           HN       LEU   5  -3.331  -1.417  -1.106
   29    HA   LEU   5           HA       LEU   5  -4.355   0.060  -3.431
   30   1HB   LEU   5          HB2       LEU   5  -5.723  -0.938  -0.971
   31   2HB   LEU   5          HB1       LEU   5  -6.350   0.470  -1.808
   32    HG   LEU   5           HG       LEU   5  -5.862  -2.146  -3.206
   33   1HD1  LEU   5          HD11      LEU   5  -7.508  -2.254  -1.246
   34   2HD1  LEU   5          HD12      LEU   5  -8.074  -2.808  -2.823
   35   3HD1  LEU   5          HD13      LEU   5  -8.540  -1.214  -2.229
   36   1HD2  LEU   5          HD21      LEU   5  -7.443  -1.226  -4.831
   37   2HD2  LEU   5          HD22      LEU   5  -6.019  -0.200  -4.645
   38   3HD2  LEU   5          HD23      LEU   5  -7.544   0.259  -3.883
   39    HA   PRO   6           HA       PRO   6  -1.992   3.367  -1.441
   40   1HB   PRO   6          HB2       PRO   6  -3.223   4.739  -3.758
   41   2HB   PRO   6          HB1       PRO   6  -1.542   4.723  -3.223
   42   1HG   PRO   6          HG2       PRO   6  -2.377   3.312  -5.357
   43   2HG   PRO   6          HG1       PRO   6  -1.082   2.742  -4.291
   44   1HD   PRO   6          HD2       PRO   6  -3.883   1.793  -4.530
   45   2HD   PRO   6          HD1       PRO   6  -2.427   0.924  -4.020
   46    H    GLY   7           HN       GLY   7  -3.142   3.847   0.348
   47   1HA   GLY   7          HA2       GLY   7  -4.871   6.054   0.385
   48   2HA   GLY   7          HA1       GLY   7  -5.853   4.595   0.425
   49    H    GLY   8           HN       GLY   8  -4.102   6.807   2.267
   50   1HA   GLY   8          HA2       GLY   8  -4.617   6.618   4.697
   51   2HA   GLY   8          HA1       GLY   8  -4.119   4.941   4.561
   52    H    GLY   9           HN       GLY   9  -2.044   6.311   2.565
   53   1HA   GLY   9          HA2       GLY   9  -0.111   7.758   3.178
   54   2HA   GLY   9          HA1       GLY   9  -0.118   6.919   4.725
   55    H    GLY  10           HN       GLY  10  -0.479   5.653   1.428
   56   1HA   GLY  10          HA2       GLY  10   2.139   4.591   1.265
   57   2HA   GLY  10          HA1       GLY  10   1.046   3.366   1.893
   58    H    VAL  11           HN       VAL  11   2.534   3.422  -0.582
   59    HA   VAL  11           HA       VAL  11   0.318   3.323  -2.534
   60    HB   VAL  11           HB       VAL  11   3.224   3.297  -3.311
   61   1HG1  VAL  11          HG11      VAL  11   0.878   4.443  -4.790
   62   2HG1  VAL  11          HG12      VAL  11   1.372   2.756  -4.928
   63   3HG1  VAL  11          HG13      VAL  11   2.475   4.040  -5.419
   64   1HG2  VAL  11          HG21      VAL  11   2.730   5.848  -3.761
   65   2HG2  VAL  11          HG22      VAL  11   3.372   5.288  -2.217
   66   3HG2  VAL  11          HG23      VAL  11   1.650   5.637  -2.382
   67    H    CYS  12           HN       CYS  12   0.662   1.461  -4.151
   68    HA   CYS  12           HA       CYS  12   0.592  -0.911  -2.725
   69   1HB   CYS  12          HB2       CYS  12  -0.414  -0.502  -4.978
   70   2HB   CYS  12          HB1       CYS  12   1.198  -0.663  -5.664
   71   1HN   ABA  13          HN        ABU  13   2.306  -1.464  -1.512
   72    HA   ABA  13           HA       ABU  13   4.652  -2.470  -2.919
   73   2HB   ABA  13          HB        ABU  13   3.473  -2.882  -0.213
   74   1HG   ABA  13          HG21      ABU  13   2.790  -4.380  -1.954
   75   2HG   ABA  13          HG22      ABU  13   3.839  -5.253  -0.839
   76   3HG   ABA  13          HG23      ABU  13   4.467  -4.705  -2.394
   77    H    LEU  14           HN       LEU  14   3.726   0.347  -1.470
   78    HA   LEU  14           HA       LEU  14   6.507   1.085  -0.830
   79   1HB   LEU  14          HB2       LEU  14   4.470   2.897  -2.113
   80   2HB   LEU  14          HB1       LEU  14   6.180   3.199  -1.901
   81    HG   LEU  14           HG       LEU  14   4.997   1.125  -3.764
   82   1HD1  LEU  14          HD11      LEU  14   4.738   3.647  -4.277
   83   2HD1  LEU  14          HD12      LEU  14   5.381   2.581  -5.526
   84   3HD1  LEU  14          HD13      LEU  14   6.475   3.600  -4.585
   85   1HD2  LEU  14          HD21      LEU  14   7.409   1.218  -4.647
   86   2HD2  LEU  14          HD22      LEU  14   7.107   0.317  -3.162
   87   3HD2  LEU  14          HD23      LEU  14   7.810   1.933  -3.085
   88   1HN   ABA  15          HN        ABU  15   6.252   0.984   1.407
   89    HA   ABA  15           HA       ABU  15   4.035   2.384   2.642
   90   2HB   ABA  15          HB        ABU  15   5.888   3.599   4.121
   91   1HG   ABA  15          HG21      ABU  15   4.310   5.022   3.335
   92   2HG   ABA  15          HG22      ABU  15   4.384   4.374   1.696
   93   3HG   ABA  15          HG23      ABU  15   5.619   5.500   2.257
   94   1HN   DHA  16          HN        DHA  16   4.223   2.305   5.026
   95   2HB   DHA  16          HB1       DHA  16   6.027   2.153   7.129
   96   3HB   DHA  16          HB2       DHA  16   5.798   0.519   8.008
   97    H    GLU  17           HN       GLU  17   3.295  -0.293   4.540
   98    HA   GLU  17           HA       GLU  17   2.876  -2.627   6.183
   99   1HB   GLU  17          HB2       GLU  17   1.021  -3.097   4.785
  100   2HB   GLU  17          HB1       GLU  17   1.019  -1.368   5.048
  101   1HG   GLU  17          HG2       GLU  17   1.949  -2.797   2.567
  102   2HG   GLU  17          HG1       GLU  17   0.443  -1.908   2.760
  103    H    CYS  18           HN       CYS  18   4.917  -1.755   3.672
  104    HA   CYS  18           HA       CYS  18   5.458  -4.585   3.082
  105   1HB   CYS  18          HB2       CYS  18   5.647  -2.171   1.295
  106   2HB   CYS  18          HB1       CYS  18   6.450  -3.686   0.905
  107    H    ILE  19           HN       ILE  19   7.263  -1.540   2.572
  108    HA   ILE  19           HA       ILE  19   9.444  -2.720   4.173
  109    HB   ILE  19           HB       ILE  19   9.760  -0.682   1.958
  110   1HG1  ILE  19          HG12      ILE  19  10.454  -3.628   1.966
  111   2HG1  ILE  19          HG11      ILE  19   9.111  -2.906   1.087
  112   1HG2  ILE  19          HG21      ILE  19  11.420  -0.612   3.829
  113   2HG2  ILE  19          HG22      ILE  19  12.117  -0.950   2.245
  114   3HG2  ILE  19          HG23      ILE  19  11.883  -2.260   3.403
  115   1HD1  ILE  19          HD11      ILE  19  10.882  -1.485  -0.084
  116   2HD1  ILE  19          HD12      ILE  19  10.782  -3.195  -0.508
  117   3HD1  ILE  19          HD13      ILE  19  12.049  -2.628   0.578
  118   1HN   TEE  20          HN        TEA  20   9.010   0.528   2.954
  119    HB2  TEE  20           HB2      TEA  20   7.546   2.797   3.440
  120    HA   TEE  20           HA       TEA  20   8.017   1.118   5.074
  Start of MODEL    7
    1   1H    CYS   1          HT1       CYS   1   0.162   2.698   2.250
    2   2H    CYS   1          HT2       CYS   1   0.659   1.091   2.015
    3   3H    CYS   1          HT3       CYS   1   0.690   1.775   3.568
    4    HA   CYS   1           HA       CYS   1  -1.265   0.230   2.667
    5   1HB   CYS   1          HB2       CYS   1  -0.966   0.850   4.972
    6   2HB   CYS   1          HB1       CYS   1  -1.400   2.521   4.629
    7   1HN   ABA   2          HN        ABU   2  -3.923   1.816   0.997
    8    HA   ABA   2           HA       ABU   2  -4.580  -0.255   1.610
    9   2HB   ABA   2          HB        ABU   2  -3.395  -1.244   3.732
   10   1HG   ABA   2          HG21      ABU   2  -5.109  -0.386   5.018
   11   2HG   ABA   2          HG22      ABU   2  -5.732  -0.157   3.383
   12   3HG   ABA   2          HG23      ABU   2  -5.028   1.203   4.257
   13    H    PHE   3           HN       PHE   3  -3.338  -2.505   2.421
   14    HA   PHE   3           HA       PHE   3  -0.780  -2.907   1.212
   15   1HB   PHE   3          HB2       PHE   3  -1.576  -4.315   3.063
   16   2HB   PHE   3          HB1       PHE   3  -2.882  -4.919   2.048
   17    HD1  PHE   3           HD1      PHE   3   0.796  -4.464   1.601
   18    HD2  PHE   3           HD2      PHE   3  -2.548  -7.088   1.409
   19    HE1  PHE   3           HE1      PHE   3   2.264  -6.272   0.807
   20    HE2  PHE   3           HE2      PHE   3  -1.088  -8.897   0.615
   21    HZ   PHE   3           HZ       PHE   3   1.315  -8.473   0.264
   22   1HN   ABA   4          HN        ABU   4  -1.007  -2.126  -0.910
   23    HA   ABA   4           HA       ABU   4  -2.450  -3.978  -2.690
   24   2HB   ABA   4          HB        ABU   4  -0.850  -2.817  -4.437
   25   1HG   ABA   4          HG21      ABU   4  -0.647  -5.119  -4.194
   26   2HG   ABA   4          HG22      ABU   4  -0.206  -5.003  -2.490
   27   3HG   ABA   4          HG23      ABU   4   0.951  -4.534  -3.736
   28    H    LEU   5           HN       LEU   5  -3.413  -1.467  -1.280
   29    HA   LEU   5           HA       LEU   5  -4.315  -0.066  -3.703
   30   1HB   LEU   5          HB2       LEU   5  -5.825  -0.723  -1.187
   31   2HB   LEU   5          HB1       LEU   5  -6.403   0.426  -2.382
   32    HG   LEU   5           HG       LEU   5  -5.793  -2.467  -2.950
   33   1HD1  LEU   5          HD11      LEU   5  -8.353  -1.039  -2.298
   34   2HD1  LEU   5          HD12      LEU   5  -7.689  -2.501  -1.567
   35   3HD1  LEU   5          HD13      LEU   5  -8.331  -2.549  -3.210
   36   1HD2  LEU   5          HD21      LEU   5  -7.408  -0.660  -4.687
   37   2HD2  LEU   5          HD22      LEU   5  -6.501  -2.113  -5.108
   38   3HD2  LEU   5          HD23      LEU   5  -5.646  -0.608  -4.762
   39    HA   PRO   6           HA       PRO   6  -1.980   3.158  -1.497
   40   1HB   PRO   6          HB2       PRO   6  -1.842   4.687  -3.790
   41   2HB   PRO   6          HB1       PRO   6  -0.658   3.463  -3.327
   42   1HG   PRO   6          HG2       PRO   6  -2.915   3.279  -5.265
   43   2HG   PRO   6          HG1       PRO   6  -1.288   2.587  -5.368
   44   1HD   PRO   6          HD2       PRO   6  -3.451   1.111  -4.706
   45   2HD   PRO   6          HD1       PRO   6  -1.842   0.785  -4.042
   46    H    GLY   7           HN       GLY   7  -3.804   3.771  -0.249
   47   1HA   GLY   7          HA2       GLY   7  -5.402   5.917  -1.485
   48   2HA   GLY   7          HA1       GLY   7  -6.160   4.668  -0.511
   49    H    GLY   8           HN       GLY   8  -4.049   7.459  -0.474
   50   1HA   GLY   8          HA2       GLY   8  -3.621   8.992   1.173
   51   2HA   GLY   8          HA1       GLY   8  -5.041   8.365   1.992
   52    H    GLY   9           HN       GLY   9  -2.072   6.594   1.224
   53   1HA   GLY   9          HA2       GLY   9  -0.935   6.863   3.809
   54   2HA   GLY   9          HA1       GLY   9  -1.864   5.375   3.717
   55    H    GLY  10           HN       GLY  10  -0.299   6.544   0.845
   56   1HA   GLY  10          HA2       GLY  10   2.109   5.994   0.464
   57   2HA   GLY  10          HA1       GLY  10   1.739   4.437   1.195
   58    H    VAL  11           HN       VAL  11   2.587   3.585  -0.840
   59    HA   VAL  11           HA       VAL  11   0.463   3.543  -2.877
   60    HB   VAL  11           HB       VAL  11   3.390   3.224  -3.568
   61   1HG1  VAL  11          HG11      VAL  11   2.120   2.384  -5.321
   62   2HG1  VAL  11          HG12      VAL  11   2.435   4.047  -5.817
   63   3HG1  VAL  11          HG13      VAL  11   0.869   3.613  -5.134
   64   1HG2  VAL  11          HG21      VAL  11   3.196   5.599  -4.458
   65   2HG2  VAL  11          HG22      VAL  11   3.351   5.413  -2.711
   66   3HG2  VAL  11          HG23      VAL  11   1.774   5.753  -3.425
   67    H    CYS  12           HN       CYS  12   0.804   1.476  -4.326
   68    HA   CYS  12           HA       CYS  12   0.435  -0.750  -2.682
   69   1HB   CYS  12          HB2       CYS  12  -0.495  -0.604  -4.935
   70   2HB   CYS  12          HB1       CYS  12   1.127  -0.661  -5.615
   71   1HN   ABA  13          HN        ABU  13   2.126  -1.165  -1.311
   72    HA   ABA  13           HA       ABU  13   4.393  -2.553  -2.496
   73   2HB   ABA  13          HB        ABU  13   4.929  -3.002  -0.041
   74   1HG   ABA  13          HG21      ABU  13   2.492  -4.381  -0.149
   75   2HG   ABA  13          HG22      ABU  13   4.077  -4.949  -0.674
   76   3HG   ABA  13          HG23      ABU  13   3.000  -4.154  -1.822
   77    H    LEU  14           HN       LEU  14   3.639   0.515  -1.325
   78    HA   LEU  14           HA       LEU  14   6.481   1.116  -0.843
   79   1HB   LEU  14          HB2       LEU  14   4.500   2.974  -2.165
   80   2HB   LEU  14          HB1       LEU  14   6.221   3.235  -1.962
   81    HG   LEU  14           HG       LEU  14   4.933   1.177  -3.774
   82   1HD1  LEU  14          HD11      LEU  14   6.716   3.309  -4.786
   83   2HD1  LEU  14          HD12      LEU  14   5.106   3.800  -4.258
   84   3HD1  LEU  14          HD13      LEU  14   5.287   2.575  -5.514
   85   1HD2  LEU  14          HD21      LEU  14   6.979   0.306  -4.251
   86   2HD2  LEU  14          HD22      LEU  14   7.286   0.781  -2.581
   87   3HD2  LEU  14          HD23      LEU  14   7.830   1.812  -3.906
   88   1HN   ABA  15          HN        ABU  15   6.243   1.020   1.385
   89    HA   ABA  15           HA       ABU  15   4.170   2.571   2.686
   90   2HB   ABA  15          HB        ABU  15   6.164   3.578   4.149
   91   1HG   ABA  15          HG21      ABU  15   5.122   4.736   1.570
   92   2HG   ABA  15          HG22      ABU  15   5.887   5.657   2.867
   93   3HG   ABA  15          HG23      ABU  15   4.351   4.837   3.153
   94   1HN   DHA  16          HN        DHA  16   4.235   2.316   5.013
   95   2HB   DHA  16          HB1       DHA  16   6.087   2.082   7.080
   96   3HB   DHA  16          HB2       DHA  16   5.785   0.461   7.965
   97    H    GLU  17           HN       GLU  17   3.399  -0.359   4.372
   98    HA   GLU  17           HA       GLU  17   2.734  -2.587   6.103
   99   1HB   GLU  17          HB2       GLU  17   0.996  -3.069   4.595
  100   2HB   GLU  17          HB1       GLU  17   1.064  -1.321   4.642
  101   1HG   GLU  17          HG2       GLU  17   2.500  -2.847   2.508
  102   2HG   GLU  17          HG1       GLU  17   0.775  -2.523   2.379
  103    H    CYS  18           HN       CYS  18   5.001  -1.838   3.752
  104    HA   CYS  18           HA       CYS  18   5.589  -4.689   3.318
  105   1HB   CYS  18          HB2       CYS  18   5.800  -2.396   1.370
  106   2HB   CYS  18          HB1       CYS  18   6.469  -3.993   1.072
  107    H    ILE  19           HN       ILE  19   7.283  -1.628   2.582
  108    HA   ILE  19           HA       ILE  19   9.638  -2.777   3.922
  109    HB   ILE  19           HB       ILE  19   9.589  -0.643   1.779
  110   1HG1  ILE  19          HG12      ILE  19   8.911  -2.824   0.889
  111   2HG1  ILE  19          HG11      ILE  19  10.514  -2.386   0.305
  112   1HG2  ILE  19          HG21      ILE  19  11.741  -0.282   2.200
  113   2HG2  ILE  19          HG22      ILE  19  12.099  -2.006   2.144
  114   3HG2  ILE  19          HG23      ILE  19  11.567  -1.266   3.653
  115   1HD1  ILE  19          HD11      ILE  19  11.145  -4.413   0.943
  116   2HD1  ILE  19          HD12      ILE  19   9.663  -4.667   1.866
  117   3HD1  ILE  19          HD13      ILE  19  11.026  -3.822   2.600
  118   1HN   TEE  20          HN        TEA  20   8.956   0.535   2.986
  119    HB2  TEE  20           HB2      TEA  20   8.546   3.537   4.224
  120    HA   TEE  20           HA       TEA  20   8.428   1.847   5.529
  Start of MODEL    8
    1   1H    CYS   1          HT1       CYS   1   1.126   1.294   1.816
    2   2H    CYS   1          HT2       CYS   1   0.972   2.586   2.905
    3   3H    CYS   1          HT3       CYS   1   0.333   2.715   1.342
    4    HA   CYS   1           HA       CYS   1  -0.787   0.455   2.407
    5   1HB   CYS   1          HB2       CYS   1  -0.125   1.215   4.617
    6   2HB   CYS   1          HB1       CYS   1  -0.822   2.802   4.312
    7   1HN   ABA   2          HN        ABU   2  -3.784   1.789   1.153
    8    HA   ABA   2           HA       ABU   2  -4.158  -0.322   1.894
    9   2HB   ABA   2          HB        ABU   2  -2.480  -1.131   3.792
   10   1HG   ABA   2          HG21      ABU   2  -3.941   0.242   5.422
   11   2HG   ABA   2          HG22      ABU   2  -4.734  -0.905   4.342
   12   3HG   ABA   2          HG23      ABU   2  -4.751   0.817   3.965
   13    H    PHE   3           HN       PHE   3  -2.763  -2.497   2.401
   14    HA   PHE   3           HA       PHE   3  -0.349  -2.764   0.885
   15   1HB   PHE   3          HB2       PHE   3  -0.728  -4.265   2.736
   16   2HB   PHE   3          HB1       PHE   3  -2.244  -4.817   2.037
   17    HD1  PHE   3           HD1      PHE   3   1.224  -4.432   0.698
   18    HD2  PHE   3           HD2      PHE   3  -2.109  -6.994   1.355
   19    HE1  PHE   3           HE1      PHE   3   2.397  -6.252  -0.473
   20    HE2  PHE   3           HE2      PHE   3  -0.942  -8.815   0.186
   21    HZ   PHE   3           HZ       PHE   3   1.310  -8.446  -0.729
   22   1HN   ABA   4          HN        ABU   4  -0.876  -1.956  -1.168
   23    HA   ABA   4           HA       ABU   4  -2.475  -3.825  -2.791
   24   2HB   ABA   4          HB        ABU   4  -1.015  -2.470  -4.636
   25   1HG   ABA   4          HG21      ABU   4   0.582  -4.492  -4.427
   26   2HG   ABA   4          HG22      ABU   4  -1.123  -4.794  -4.765
   27   3HG   ABA   4          HG23      ABU   4  -0.497  -5.012  -3.130
   28    H    LEU   5           HN       LEU   5  -3.379  -1.431  -1.278
   29    HA   LEU   5           HA       LEU   5  -4.528   0.025  -3.559
   30   1HB   LEU   5          HB2       LEU   5  -5.801  -0.735  -0.937
   31   2HB   LEU   5          HB1       LEU   5  -6.540   0.332  -2.118
   32    HG   LEU   5           HG       LEU   5  -5.724  -2.500  -2.727
   33   1HD1  LEU   5          HD11      LEU   5  -7.764  -3.279  -2.082
   34   2HD1  LEU   5          HD12      LEU   5  -8.583  -1.759  -2.445
   35   3HD1  LEU   5          HD13      LEU   5  -7.653  -1.928  -0.953
   36   1HD2  LEU   5          HD21      LEU   5  -6.097  -0.583  -4.505
   37   2HD2  LEU   5          HD22      LEU   5  -7.795  -0.977  -4.224
   38   3HD2  LEU   5          HD23      LEU   5  -6.681  -2.225  -4.783
   39    HA   PRO   6           HA       PRO   6  -2.200   3.254  -1.289
   40   1HB   PRO   6          HB2       PRO   6  -2.344   4.443  -3.980
   41   2HB   PRO   6          HB1       PRO   6  -0.939   4.176  -2.947
   42   1HG   PRO   6          HG2       PRO   6  -1.346   2.696  -5.132
   43   2HG   PRO   6          HG1       PRO   6  -0.667   1.991  -3.653
   44   1HD   PRO   6          HD2       PRO   6  -3.453   1.838  -4.702
   45   2HD   PRO   6          HD1       PRO   6  -2.478   0.559  -3.968
   46    H    GLY   7           HN       GLY   7  -2.707   5.529  -1.027
   47   1HA   GLY   7          HA2       GLY   7  -4.321   7.325  -1.662
   48   2HA   GLY   7          HA1       GLY   7  -5.554   6.074  -1.558
   49    H    GLY   8           HN       GLY   8  -3.374   8.123   0.224
   50   1HA   GLY   8          HA2       GLY   8  -4.369   9.041   2.306
   51   2HA   GLY   8          HA1       GLY   8  -4.826   7.389   2.694
   52    H    GLY   9           HN       GLY   9  -1.796   7.626   1.175
   53   1HA   GLY   9          HA2       GLY   9   0.267   8.256   2.357
   54   2HA   GLY   9          HA1       GLY   9  -0.452   7.570   3.806
   55    H    GLY  10           HN       GLY  10   1.011   6.856   0.707
   56   1HA   GLY  10          HA2       GLY  10   2.644   4.977   0.825
   57   2HA   GLY  10          HA1       GLY  10   1.352   4.068   1.604
   58    H    VAL  11           HN       VAL  11   2.785   3.438  -0.827
   59    HA   VAL  11           HA       VAL  11   0.539   3.532  -2.736
   60    HB   VAL  11           HB       VAL  11   3.374   2.983  -3.584
   61   1HG1  VAL  11          HG11      VAL  11   2.037   4.498  -5.497
   62   2HG1  VAL  11          HG12      VAL  11   0.821   3.380  -4.878
   63   3HG1  VAL  11          HG13      VAL  11   2.333   2.759  -5.540
   64   1HG2  VAL  11          HG21      VAL  11   2.394   5.756  -3.877
   65   2HG2  VAL  11          HG22      VAL  11   4.028   5.152  -3.602
   66   3HG2  VAL  11          HG23      VAL  11   2.891   5.264  -2.259
   67    H    CYS  12           HN       CYS  12   1.115   1.506  -4.405
   68    HA   CYS  12           HA       CYS  12   0.400  -0.746  -2.868
   69   1HB   CYS  12          HB2       CYS  12  -0.381  -0.386  -5.159
   70   2HB   CYS  12          HB1       CYS  12   1.265  -0.573  -5.749
   71   1HN   ABA  13          HN        ABU  13   2.062  -1.311  -1.417
   72    HA   ABA  13           HA       ABU  13   4.362  -2.629  -2.653
   73   2HB   ABA  13          HB        ABU  13   2.833  -3.179  -0.338
   74   1HG   ABA  13          HG21      ABU  13   5.027  -4.910  -0.397
   75   2HG   ABA  13          HG22      ABU  13   4.758  -4.435  -2.074
   76   3HG   ABA  13          HG23      ABU  13   3.448  -5.160  -1.141
   77    H    LEU  14           HN       LEU  14   3.538   0.314  -1.311
   78    HA   LEU  14           HA       LEU  14   6.345   0.937  -0.704
   79   1HB   LEU  14          HB2       LEU  14   4.372   2.745  -2.101
   80   2HB   LEU  14          HB1       LEU  14   6.045   3.119  -1.740
   81    HG   LEU  14           HG       LEU  14   5.074   1.024  -3.695
   82   1HD1  LEU  14          HD11      LEU  14   6.674   3.499  -4.276
   83   2HD1  LEU  14          HD12      LEU  14   4.911   3.493  -4.296
   84   3HD1  LEU  14          HD13      LEU  14   5.808   2.453  -5.400
   85   1HD2  LEU  14          HD21      LEU  14   7.079   0.199  -2.753
   86   2HD2  LEU  14          HD22      LEU  14   7.832   1.792  -2.761
   87   3HD2  LEU  14          HD23      LEU  14   7.533   0.950  -4.282
   88   1HN   ABA  15          HN        ABU  15   6.216   0.967   1.480
   89    HA   ABA  15           HA       ABU  15   4.079   2.432   2.807
   90   2HB   ABA  15          HB        ABU  15   6.097   3.600   4.123
   91   1HG   ABA  15          HG21      ABU  15   4.446   5.016   3.433
   92   2HG   ABA  15          HG22      ABU  15   4.459   4.399   1.780
   93   3HG   ABA  15          HG23      ABU  15   5.723   5.507   2.319
   94   1HN   DHA  16          HN        DHA  16   4.375   2.354   5.186
   95   2HB   DHA  16          HB1       DHA  16   6.166   2.262   7.235
   96   3HB   DHA  16          HB2       DHA  16   6.028   0.625   8.130
   97    H    GLU  17           HN       GLU  17   3.416  -0.302   4.797
   98    HA   GLU  17           HA       GLU  17   3.144  -2.628   6.459
   99   1HB   GLU  17          HB2       GLU  17   1.262  -3.168   5.086
  100   2HB   GLU  17          HB1       GLU  17   1.217  -1.442   5.381
  101   1HG   GLU  17          HG2       GLU  17   2.397  -2.596   2.880
  102   2HG   GLU  17          HG1       GLU  17   0.675  -2.265   3.032
  103    H    CYS  18           HN       CYS  18   5.094  -1.771   3.864
  104    HA   CYS  18           HA       CYS  18   5.591  -4.603   3.261
  105   1HB   CYS  18          HB2       CYS  18   5.728  -2.252   1.372
  106   2HB   CYS  18          HB1       CYS  18   6.253  -3.881   0.977
  107    H    ILE  19           HN       ILE  19   7.236  -1.463   2.702
  108    HA   ILE  19           HA       ILE  19   9.598  -2.654   3.986
  109    HB   ILE  19           HB       ILE  19   9.628  -0.645   1.723
  110   1HG1  ILE  19          HG12      ILE  19  11.107  -2.606   0.757
  111   2HG1  ILE  19          HG11      ILE  19  10.196  -3.584   1.900
  112   1HG2  ILE  19          HG21      ILE  19  11.954  -1.890   3.189
  113   2HG2  ILE  19          HG22      ILE  19  11.384  -0.235   3.408
  114   3HG2  ILE  19          HG23      ILE  19  12.048  -0.741   1.854
  115   1HD1  ILE  19          HD11      ILE  19   8.112  -2.695   0.817
  116   2HD1  ILE  19          HD12      ILE  19   9.109  -3.760  -0.177
  117   3HD1  ILE  19          HD13      ILE  19   9.155  -2.016  -0.433
  118   1HN   TEE  20          HN        TEA  20   9.123   0.658   2.945
  119    HB2  TEE  20           HB2      TEA  20   8.572   3.737   4.406
  120    HA   TEE  20           HA       TEA  20   8.531   1.442   5.590
  Start of MODEL    9
    1   1H    CYS   1          HT1       CYS   1   1.795   1.227   2.167
    2   2H    CYS   1          HT2       CYS   1   1.314   2.844   2.365
    3   3H    CYS   1          HT3       CYS   1   1.083   2.067   0.878
    4    HA   CYS   1           HA       CYS   1  -0.388   0.451   2.058
    5   1HB   CYS   1          HB2       CYS   1   0.649   1.533   4.284
    6   2HB   CYS   1          HB1       CYS   1  -0.788   2.538   4.136
    7   1HN   ABA   2          HN        ABU   2  -3.267   2.300   1.081
    8    HA   ABA   2           HA       ABU   2  -3.961   0.248   1.729
    9   2HB   ABA   2          HB        ABU   2  -2.585  -0.722   3.754
   10   1HG   ABA   2          HG21      ABU   2  -4.781  -0.038   4.128
   11   2HG   ABA   2          HG22      ABU   2  -4.424   1.639   3.721
   12   3HG   ABA   2          HG23      ABU   2  -3.838   0.958   5.237
   13    H    PHE   3           HN       PHE   3  -2.621  -2.036   2.631
   14    HA   PHE   3           HA       PHE   3  -0.321  -2.653   1.095
   15   1HB   PHE   3          HB2       PHE   3  -0.871  -3.939   3.090
   16   2HB   PHE   3          HB1       PHE   3  -2.368  -4.496   2.348
   17    HD1  PHE   3           HD1      PHE   3   1.088  -4.261   0.983
   18    HD2  PHE   3           HD2      PHE   3  -2.168  -6.781   2.059
   19    HE1  PHE   3           HE1      PHE   3   2.291  -6.203   0.072
   20    HE2  PHE   3           HE2      PHE   3  -0.970  -8.724   1.147
   21    HZ   PHE   3           HZ       PHE   3   1.225  -8.417   0.070
   22   1HN   ABA   4          HN        ABU   4  -0.763  -1.988  -1.012
   23    HA   ABA   4           HA       ABU   4  -2.408  -3.893  -2.519
   24   2HB   ABA   4          HB        ABU   4  -0.979  -2.725  -4.459
   25   1HG   ABA   4          HG21      ABU   4  -0.509  -4.904  -4.575
   26   2HG   ABA   4          HG22      ABU   4  -0.721  -5.113  -2.836
   27   3HG   ABA   4          HG23      ABU   4   0.834  -4.582  -3.479
   28    H    LEU   5           HN       LEU   5  -3.122  -1.212  -1.148
   29    HA   LEU   5           HA       LEU   5  -4.395  -0.030  -3.520
   30   1HB   LEU   5          HB2       LEU   5  -5.554  -0.693  -0.839
   31   2HB   LEU   5          HB1       LEU   5  -6.303   0.496  -1.893
   32    HG   LEU   5           HG       LEU   5  -5.737  -2.343  -2.715
   33   1HD1  LEU   5          HD11      LEU   5  -8.381  -1.176  -1.857
   34   2HD1  LEU   5          HD12      LEU   5  -7.352  -2.151  -0.809
   35   3HD1  LEU   5          HD13      LEU   5  -8.032  -2.854  -2.277
   36   1HD2  LEU   5          HD21      LEU   5  -5.960  -0.496  -4.445
   37   2HD2  LEU   5          HD22      LEU   5  -7.653  -0.390  -3.946
   38   3HD2  LEU   5          HD23      LEU   5  -7.025  -1.894  -4.619
   39    HA   PRO   6           HA       PRO   6  -2.296   3.574  -1.669
   40   1HB   PRO   6          HB2       PRO   6  -1.880   4.741  -4.088
   41   2HB   PRO   6          HB1       PRO   6  -0.773   3.559  -3.383
   42   1HG   PRO   6          HG2       PRO   6  -2.794   3.214  -5.531
   43   2HG   PRO   6          HG1       PRO   6  -1.212   2.447  -5.341
   44   1HD   PRO   6          HD2       PRO   6  -3.633   1.252  -4.740
   45   2HD   PRO   6          HD1       PRO   6  -2.069   0.760  -4.084
   46    H    GLY   7           HN       GLY   7  -4.329   4.205  -0.770
   47   1HA   GLY   7          HA2       GLY   7  -6.000   5.805  -2.616
   48   2HA   GLY   7          HA1       GLY   7  -6.660   4.838  -1.309
   49    H    GLY   8           HN       GLY   8  -3.789   6.857  -1.029
   50   1HA   GLY   8          HA2       GLY   8  -4.071   9.212  -0.298
   51   2HA   GLY   8          HA1       GLY   8  -5.353   8.626   0.752
   52    H    GLY   9           HN       GLY   9  -1.980   7.722   0.062
   53   1HA   GLY   9          HA2       GLY   9  -0.947   8.452   2.567
   54   2HA   GLY   9          HA1       GLY   9  -1.443   6.766   2.654
   55    H    GLY  10           HN       GLY  10  -0.427   5.233   1.325
   56   1HA   GLY  10          HA2       GLY  10   2.123   6.152   0.160
   57   2HA   GLY  10          HA1       GLY  10   1.927   4.580   0.928
   58    H    VAL  11           HN       VAL  11   2.631   3.608  -1.060
   59    HA   VAL  11           HA       VAL  11   0.450   3.515  -3.041
   60    HB   VAL  11           HB       VAL  11   3.331   3.098  -3.827
   61   1HG1  VAL  11          HG11      VAL  11   1.826   4.279  -5.883
   62   2HG1  VAL  11          HG12      VAL  11   0.808   3.021  -5.180
   63   3HG1  VAL  11          HG13      VAL  11   2.413   2.617  -5.789
   64   1HG2  VAL  11          HG21      VAL  11   3.769   5.303  -4.139
   65   2HG2  VAL  11          HG22      VAL  11   2.679   5.442  -2.762
   66   3HG2  VAL  11          HG23      VAL  11   2.075   5.722  -4.395
   67    H    CYS  12           HN       CYS  12   0.860   1.420  -4.483
   68    HA   CYS  12           HA       CYS  12   0.465  -0.791  -2.793
   69   1HB   CYS  12          HB2       CYS  12  -0.452  -0.604  -5.078
   70   2HB   CYS  12          HB1       CYS  12   1.177  -0.757  -5.723
   71   1HN   ABA  13          HN        ABU  13   2.123  -1.433  -1.473
   72    HA   ABA  13           HA       ABU  13   4.484  -2.522  -2.789
   73   2HB   ABA  13          HB        ABU  13   4.898  -3.065  -0.179
   74   1HG   ABA  13          HG21      ABU  13   5.034  -4.862  -1.577
   75   2HG   ABA  13          HG22      ABU  13   3.506  -4.495  -2.376
   76   3HG   ABA  13          HG23      ABU  13   3.507  -5.224  -0.770
   77    H    LEU  14           HN       LEU  14   3.534   0.333  -1.420
   78    HA   LEU  14           HA       LEU  14   6.313   1.048  -0.778
   79   1HB   LEU  14          HB2       LEU  14   4.267   2.829  -2.105
   80   2HB   LEU  14          HB1       LEU  14   5.949   3.212  -1.800
   81    HG   LEU  14           HG       LEU  14   4.891   1.175  -3.774
   82   1HD1  LEU  14          HD11      LEU  14   6.536   3.647  -4.274
   83   2HD1  LEU  14          HD12      LEU  14   4.775   3.620  -4.358
   84   3HD1  LEU  14          HD13      LEU  14   5.725   2.620  -5.456
   85   1HD2  LEU  14          HD21      LEU  14   7.103   0.580  -4.303
   86   2HD2  LEU  14          HD22      LEU  14   7.042   0.553  -2.540
   87   3HD2  LEU  14          HD23      LEU  14   7.779   1.921  -3.376
   88   1HN   ABA  15          HN        ABU  15   6.259   1.083   1.387
   89    HA   ABA  15           HA       ABU  15   4.068   2.436   2.762
   90   2HB   ABA  15          HB        ABU  15   6.525   3.203   4.038
   91   1HG   ABA  15          HG21      ABU  15   7.785   4.154   2.458
   92   2HG   ABA  15          HG22      ABU  15   6.387   4.748   1.564
   93   3HG   ABA  15          HG23      ABU  15   6.928   3.084   1.352
   94   1HN   DHA  16          HN        DHA  16   4.557   2.326   5.170
   95   2HB   DHA  16          HB1       DHA  16   6.354   1.983   7.119
   96   3HB   DHA  16          HB2       DHA  16   6.117   0.337   7.977
   97    H    GLU  17           HN       GLU  17   3.489  -0.396   4.549
   98    HA   GLU  17           HA       GLU  17   2.996  -2.701   6.225
   99   1HB   GLU  17          HB2       GLU  17   1.150  -3.132   4.839
  100   2HB   GLU  17          HB1       GLU  17   1.228  -1.384   4.914
  101   1HG   GLU  17          HG2       GLU  17   2.423  -2.959   2.656
  102   2HG   GLU  17          HG1       GLU  17   0.746  -2.429   2.660
  103    H    CYS  18           HN       CYS  18   5.040  -1.836   3.692
  104    HA   CYS  18           HA       CYS  18   5.617  -4.660   3.122
  105   1HB   CYS  18          HB2       CYS  18   5.738  -2.273   1.281
  106   2HB   CYS  18          HB1       CYS  18   6.394  -3.852   0.873
  107    H    ILE  19           HN       ILE  19   7.189  -1.459   2.770
  108    HA   ILE  19           HA       ILE  19   9.568  -2.652   4.037
  109    HB   ILE  19           HB       ILE  19   9.599  -0.508   1.903
  110   1HG1  ILE  19          HG12      ILE  19  10.393  -3.431   1.781
  111   2HG1  ILE  19          HG11      ILE  19   9.008  -2.701   0.975
  112   1HG2  ILE  19          HG21      ILE  19  11.394  -0.443   3.679
  113   2HG2  ILE  19          HG22      ILE  19  11.966  -0.591   2.016
  114   3HG2  ILE  19          HG23      ILE  19  11.936  -2.007   3.068
  115   1HD1  ILE  19          HD11      ILE  19  10.685  -2.984  -0.653
  116   2HD1  ILE  19          HD12      ILE  19  11.920  -2.279   0.392
  117   3HD1  ILE  19          HD13      ILE  19  10.641  -1.263  -0.276
  118   1HN   TEE  20          HN        TEA  20   8.931   0.690   3.122
  119    HB2  TEE  20           HB2      TEA  20   7.143   2.536   4.421
  120    HA   TEE  20           HA       TEA  20   8.122   1.316   5.431
  Start of MODEL   10
    1   1H    CYS   1          HT1       CYS   1   1.605   1.129   2.079
    2   2H    CYS   1          HT2       CYS   1   1.203   2.736   2.444
    3   3H    CYS   1          HT3       CYS   1   0.732   2.058   0.966
    4    HA   CYS   1           HA       CYS   1  -0.460   0.334   2.450
    5   1HB   CYS   1          HB2       CYS   1   0.409   1.136   4.551
    6   2HB   CYS   1          HB1       CYS   1  -0.167   2.766   4.220
    7   1HN   ABA   2          HN        ABU   2  -3.503   1.745   1.402
    8    HA   ABA   2           HA       ABU   2  -3.906  -0.286   2.312
    9   2HB   ABA   2          HB        ABU   2  -2.110  -1.050   4.121
   10   1HG   ABA   2          HG21      ABU   2  -4.033  -0.757   5.209
   11   2HG   ABA   2          HG22      ABU   2  -4.513   0.574   4.157
   12   3HG   ABA   2          HG23      ABU   2  -3.475   0.880   5.547
   13    H    PHE   3           HN       PHE   3  -2.818  -2.548   2.654
   14    HA   PHE   3           HA       PHE   3  -0.409  -3.042   1.196
   15   1HB   PHE   3          HB2       PHE   3  -1.116  -4.475   3.055
   16   2HB   PHE   3          HB1       PHE   3  -2.544  -4.959   2.149
   17    HD1  PHE   3           HD1      PHE   3   0.984  -4.613   1.018
   18    HD2  PHE   3           HD2      PHE   3  -2.294  -7.225   1.754
   19    HE1  PHE   3           HE1      PHE   3   2.256  -6.482   0.043
   20    HE2  PHE   3           HE2      PHE   3  -1.031  -9.094   0.776
   21    HZ   PHE   3           HZ       PHE   3   1.227  -8.697  -0.153
   22   1HN   ABA   4          HN        ABU   4  -0.850  -2.082  -0.839
   23    HA   ABA   4           HA       ABU   4  -2.482  -3.819  -2.573
   24   2HB   ABA   4          HB        ABU   4  -0.914  -2.716  -4.389
   25   1HG   ABA   4          HG21      ABU   4   0.456  -4.776  -2.730
   26   2HG   ABA   4          HG22      ABU   4   0.219  -4.704  -4.477
   27   3HG   ABA   4          HG23      ABU   4  -1.120  -5.160  -3.426
   28    H    LEU   5           HN       LEU   5  -3.266  -1.343  -1.070
   29    HA   LEU   5           HA       LEU   5  -4.334   0.078  -3.409
   30   1HB   LEU   5          HB2       LEU   5  -5.537  -0.574  -0.739
   31   2HB   LEU   5          HB1       LEU   5  -6.202   0.688  -1.762
   32    HG   LEU   5           HG       LEU   5  -5.795  -2.083  -2.819
   33   1HD1  LEU   5          HD11      LEU   5  -7.461  -1.457  -0.651
   34   2HD1  LEU   5          HD12      LEU   5  -7.473  -2.926  -1.626
   35   3HD1  LEU   5          HD13      LEU   5  -8.515  -1.571  -2.062
   36   1HD2  LEU   5          HD21      LEU   5  -8.106  -0.544  -3.661
   37   2HD2  LEU   5          HD22      LEU   5  -6.847  -1.323  -4.624
   38   3HD2  LEU   5          HD23      LEU   5  -6.582   0.292  -3.962
   39    HA   PRO   6           HA       PRO   6  -1.763   3.446  -1.797
   40   1HB   PRO   6          HB2       PRO   6  -3.024   4.747  -4.127
   41   2HB   PRO   6          HB1       PRO   6  -1.317   4.608  -3.704
   42   1HG   PRO   6          HG2       PRO   6  -2.462   3.175  -5.699
   43   2HG   PRO   6          HG1       PRO   6  -1.096   2.580  -4.743
   44   1HD   PRO   6          HD2       PRO   6  -3.951   1.779  -4.644
   45   2HD   PRO   6          HD1       PRO   6  -2.497   0.857  -4.246
   46    H    GLY   7           HN       GLY   7  -2.965   3.929   0.027
   47   1HA   GLY   7          HA2       GLY   7  -4.663   6.207  -0.097
   48   2HA   GLY   7          HA1       GLY   7  -5.603   4.738   0.141
   49    H    GLY   8           HN       GLY   8  -3.719   7.134   1.615
   50   1HA   GLY   8          HA2       GLY   8  -4.142   7.182   4.112
   51   2HA   GLY   8          HA1       GLY   8  -3.524   5.537   4.091
   52    H    GLY   9           HN       GLY   9  -1.794   7.068   1.793
   53   1HA   GLY   9          HA2       GLY   9   0.029   8.673   2.128
   54   2HA   GLY   9          HA1       GLY   9   0.228   7.998   3.740
   55    H    GLY  10           HN       GLY  10  -0.266   6.282   0.683
   56   1HA   GLY  10          HA2       GLY  10   2.450   5.526   0.353
   57   2HA   GLY  10          HA1       GLY  10   1.574   4.289   1.242
   58    H    VAL  11           HN       VAL  11   2.688   3.675  -1.147
   59    HA   VAL  11           HA       VAL  11   0.356   3.466  -2.946
   60    HB   VAL  11           HB       VAL  11   3.210   3.191  -3.881
   61   1HG1  VAL  11          HG11      VAL  11   2.077   2.532  -5.698
   62   2HG1  VAL  11          HG12      VAL  11   1.749   4.250  -5.924
   63   3HG1  VAL  11          HG13      VAL  11   0.561   3.223  -5.119
   64   1HG2  VAL  11          HG21      VAL  11   1.800   5.643  -3.141
   65   2HG2  VAL  11          HG22      VAL  11   2.471   5.656  -4.773
   66   3HG2  VAL  11          HG23      VAL  11   3.522   5.351  -3.387
   67    H    CYS  12           HN       CYS  12   0.845   1.397  -4.451
   68    HA   CYS  12           HA       CYS  12   0.556  -0.809  -2.748
   69   1HB   CYS  12          HB2       CYS  12  -0.398  -0.627  -5.028
   70   2HB   CYS  12          HB1       CYS  12   1.225  -0.796  -5.686
   71   1HN   ABA  13          HN        ABU  13   2.208  -1.449  -1.468
   72    HA   ABA  13           HA       ABU  13   4.588  -2.480  -2.795
   73   2HB   ABA  13          HB        ABU  13   5.094  -3.522  -0.628
   74   1HG   ABA  13          HG21      ABU  13   2.858  -4.901  -0.564
   75   2HG   ABA  13          HG22      ABU  13   3.941  -4.992  -1.954
   76   3HG   ABA  13          HG23      ABU  13   2.502  -3.973  -2.024
   77    H    LEU  14           HN       LEU  14   3.654   0.363  -1.540
   78    HA   LEU  14           HA       LEU  14   6.408   1.075  -0.788
   79   1HB   LEU  14          HB2       LEU  14   4.375   2.873  -2.106
   80   2HB   LEU  14          HB1       LEU  14   6.076   3.204  -1.851
   81    HG   LEU  14           HG       LEU  14   4.940   1.137  -3.751
   82   1HD1  LEU  14          HD11      LEU  14   5.797   2.597  -5.496
   83   2HD1  LEU  14          HD12      LEU  14   6.352   3.752  -4.285
   84   3HD1  LEU  14          HD13      LEU  14   4.626   3.454  -4.491
   85   1HD2  LEU  14          HD21      LEU  14   7.194   0.728  -4.448
   86   2HD2  LEU  14          HD22      LEU  14   7.120   0.517  -2.698
   87   3HD2  LEU  14          HD23      LEU  14   7.810   1.990  -3.380
   88   1HN   ABA  15          HN        ABU  15   6.274   1.089   1.398
   89    HA   ABA  15           HA       ABU  15   4.046   2.455   2.704
   90   2HB   ABA  15          HB        ABU  15   5.976   3.585   4.158
   91   1HG   ABA  15          HG21      ABU  15   4.668   4.503   1.625
   92   2HG   ABA  15          HG22      ABU  15   5.710   5.579   2.556
   93   3HG   ABA  15          HG23      ABU  15   4.260   4.904   3.297
   94   1HN   DHA  16          HN        DHA  16   4.254   2.287   5.093
   95   2HB   DHA  16          HB1       DHA  16   6.075   2.052   7.145
   96   3HB   DHA  16          HB2       DHA  16   5.843   0.401   7.992
   97    H    GLU  17           HN       GLU  17   3.392  -0.396   4.443
   98    HA   GLU  17           HA       GLU  17   2.831  -2.691   6.107
   99   1HB   GLU  17          HB2       GLU  17   1.044  -3.131   4.660
  100   2HB   GLU  17          HB1       GLU  17   1.120  -1.381   4.721
  101   1HG   GLU  17          HG2       GLU  17   2.400  -2.983   2.526
  102   2HG   GLU  17          HG1       GLU  17   0.721  -2.459   2.457
  103    H    CYS  18           HN       CYS  18   4.969  -1.846   3.638
  104    HA   CYS  18           HA       CYS  18   5.588  -4.680   3.136
  105   1HB   CYS  18          HB2       CYS  18   5.774  -2.335   1.244
  106   2HB   CYS  18          HB1       CYS  18   6.408  -3.935   0.890
  107    H    ILE  19           HN       ILE  19   7.163  -1.495   2.676
  108    HA   ILE  19           HA       ILE  19   9.554  -2.673   3.933
  109    HB   ILE  19           HB       ILE  19   9.577  -0.425   1.914
  110   1HG1  ILE  19          HG12      ILE  19   8.809  -2.508   0.852
  111   2HG1  ILE  19          HG11      ILE  19  10.409  -2.050   0.282
  112   1HG2  ILE  19          HG21      ILE  19  11.867  -2.148   2.813
  113   2HG2  ILE  19          HG22      ILE  19  11.440  -0.640   3.616
  114   3HG2  ILE  19          HG23      ILE  19  11.928  -0.629   1.920
  115   1HD1  ILE  19          HD11      ILE  19  10.100  -3.998   2.523
  116   2HD1  ILE  19          HD12      ILE  19  11.445  -3.791   1.402
  117   3HD1  ILE  19          HD13      ILE  19   9.937  -4.517   0.846
  118   1HN   TEE  20          HN        TEA  20   8.973   0.659   3.054
  119    HB2  TEE  20           HB2      TEA  20   7.664   3.208   5.532
  120    HA   TEE  20           HA       TEA  20   8.689   1.985   5.870
  Start of MODEL   11
    1   1H    CYS   1          HT1       CYS   1  -0.321   1.649   2.476
    2   2H    CYS   1          HT2       CYS   1  -0.664   2.335   3.989
    3   3H    CYS   1          HT3       CYS   1  -1.081   3.165   2.573
    4    HA   CYS   1           HA       CYS   1  -2.187   0.528   2.746
    5   1HB   CYS   1          HB2       CYS   1  -2.284   1.103   5.097
    6   2HB   CYS   1          HB1       CYS   1  -2.967   2.680   4.718
    7   1HN   ABA   2          HN        ABU   2  -4.755   1.835   0.727
    8    HA   ABA   2           HA       ABU   2  -5.209  -0.330   1.176
    9   2HB   ABA   2          HB        ABU   2  -4.233  -1.310   3.376
   10   1HG   ABA   2          HG21      ABU   2  -6.077  -0.436   4.610
   11   2HG   ABA   2          HG22      ABU   2  -6.583  -0.578   2.926
   12   3HG   ABA   2          HG23      ABU   2  -6.155   0.999   3.588
   13    H    PHE   3           HN       PHE   3  -3.626  -2.379   2.251
   14    HA   PHE   3           HA       PHE   3  -0.993  -2.379   1.125
   15   1HB   PHE   3          HB2       PHE   3  -1.496  -3.790   3.032
   16   2HB   PHE   3          HB1       PHE   3  -2.767  -4.614   2.137
   17    HD1  PHE   3           HD1      PHE   3   0.768  -3.771   1.275
   18    HD2  PHE   3           HD2      PHE   3  -2.169  -6.797   1.834
   19    HE1  PHE   3           HE1      PHE   3   2.381  -5.473   0.531
   20    HE2  PHE   3           HE2      PHE   3  -0.560  -8.501   1.094
   21    HZ   PHE   3           HZ       PHE   3   1.719  -7.839   0.440
   22   1HN   ABA   4          HN        ABU   4  -1.249  -1.801  -1.055
   23    HA   ABA   4           HA       ABU   4  -2.503  -3.883  -2.723
   24   2HB   ABA   4          HB        ABU   4  -0.886  -2.706  -4.512
   25   1HG   ABA   4          HG21      ABU   4  -0.168  -4.891  -2.563
   26   2HG   ABA   4          HG22      ABU   4   0.769  -4.518  -4.011
   27   3HG   ABA   4          HG23      ABU   4  -0.901  -5.066  -4.158
   28    H    LEU   5           HN       LEU   5  -3.648  -1.418  -1.511
   29    HA   LEU   5           HA       LEU   5  -4.413  -0.048  -3.994
   30   1HB   LEU   5          HB2       LEU   5  -6.163  -0.932  -1.714
   31   2HB   LEU   5          HB1       LEU   5  -6.681   0.221  -2.933
   32    HG   LEU   5           HG       LEU   5  -5.716  -2.552  -3.578
   33   1HD1  LEU   5          HD11      LEU   5  -8.468  -2.345  -4.076
   34   2HD1  LEU   5          HD12      LEU   5  -8.220  -1.698  -2.452
   35   3HD1  LEU   5          HD13      LEU   5  -7.670  -3.327  -2.847
   36   1HD2  LEU   5          HD21      LEU   5  -6.550  -2.159  -5.755
   37   2HD2  LEU   5          HD22      LEU   5  -5.599  -0.737  -5.321
   38   3HD2  LEU   5          HD23      LEU   5  -7.361  -0.675  -5.253
   39    HA   PRO   6           HA       PRO   6  -2.453   3.145  -1.359
   40   1HB   PRO   6          HB2       PRO   6  -2.673   4.373  -4.059
   41   2HB   PRO   6          HB1       PRO   6  -1.313   4.381  -2.932
   42   1HG   PRO   6          HG2       PRO   6  -1.261   2.789  -5.043
   43   2HG   PRO   6          HG1       PRO   6  -0.694   2.206  -3.467
   44   1HD   PRO   6          HD2       PRO   6  -3.259   1.647  -4.867
   45   2HD   PRO   6          HD1       PRO   6  -2.261   0.548  -3.912
   46    H    GLY   7           HN       GLY   7  -4.049   3.857  -0.107
   47   1HA   GLY   7          HA2       GLY   7  -5.597   6.104  -0.942
   48   2HA   GLY   7          HA1       GLY   7  -6.589   4.661  -0.773
   49    H    GLY   8           HN       GLY   8  -4.665   7.031   0.874
   50   1HA   GLY   8          HA2       GLY   8  -5.545   7.679   3.102
   51   2HA   GLY   8          HA1       GLY   8  -5.637   5.957   3.452
   52    H    GLY   9           HN       GLY   9  -2.951   7.152   1.628
   53   1HA   GLY   9          HA2       GLY   9  -0.846   7.887   2.443
   54   2HA   GLY   9          HA1       GLY   9  -1.286   7.293   4.035
   55    H    GLY  10           HN       GLY  10   0.204   6.563   1.026
   56   1HA   GLY  10          HA2       GLY  10   1.976   4.795   1.312
   57   2HA   GLY  10          HA1       GLY  10   0.675   3.789   1.930
   58    H    VAL  11           HN       VAL  11   2.415   3.378  -0.395
   59    HA   VAL  11           HA       VAL  11   0.353   3.378  -2.504
   60    HB   VAL  11           HB       VAL  11   3.233   3.033  -3.201
   61   1HG1  VAL  11          HG11      VAL  11   2.121   2.895  -5.142
   62   2HG1  VAL  11          HG12      VAL  11   2.170   4.657  -5.067
   63   3HG1  VAL  11          HG13      VAL  11   0.729   3.788  -4.535
   64   1HG2  VAL  11          HG21      VAL  11   2.748   5.113  -1.623
   65   2HG2  VAL  11          HG22      VAL  11   2.214   5.820  -3.148
   66   3HG2  VAL  11          HG23      VAL  11   3.863   5.213  -2.987
   67    H    CYS  12           HN       CYS  12   0.967   1.479  -4.168
   68    HA   CYS  12           HA       CYS  12   0.481  -0.865  -2.692
   69   1HB   CYS  12          HB2       CYS  12  -0.395  -0.479  -4.958
   70   2HB   CYS  12          HB1       CYS  12   1.238  -0.625  -5.595
   71   1HN   ABA  13          HN        ABU  13   2.219  -1.296  -1.317
   72    HA   ABA  13           HA       ABU  13   4.512  -2.568  -2.589
   73   2HB   ABA  13          HB        ABU  13   3.129  -2.850  -0.059
   74   1HG   ABA  13          HG21      ABU  13   5.037  -4.902  -0.606
   75   2HG   ABA  13          HG22      ABU  13   4.233  -4.443  -2.108
   76   3HG   ABA  13          HG23      ABU  13   3.278  -4.963  -0.719
   77    H    LEU  14           HN       LEU  14   3.663   0.388  -1.158
   78    HA   LEU  14           HA       LEU  14   6.489   1.071  -0.698
   79   1HB   LEU  14          HB2       LEU  14   4.519   2.896  -2.062
   80   2HB   LEU  14          HB1       LEU  14   6.230   3.171  -1.832
   81    HG   LEU  14           HG       LEU  14   5.042   1.044  -3.629
   82   1HD1  LEU  14          HD11      LEU  14   4.765   3.474  -4.315
   83   2HD1  LEU  14          HD12      LEU  14   5.592   2.417  -5.459
   84   3HD1  LEU  14          HD13      LEU  14   6.523   3.528  -4.454
   85   1HD2  LEU  14          HD21      LEU  14   7.136   0.306  -4.071
   86   2HD2  LEU  14          HD22      LEU  14   7.455   0.917  -2.448
   87   3HD2  LEU  14          HD23      LEU  14   7.866   1.898  -3.854
   88   1HN   ABA  15          HN        ABU  15   6.283   1.078   1.506
   89    HA   ABA  15           HA       ABU  15   4.113   2.526   2.748
   90   2HB   ABA  15          HB        ABU  15   6.027   3.730   4.179
   91   1HG   ABA  15          HG21      ABU  15   5.700   5.691   2.522
   92   2HG   ABA  15          HG22      ABU  15   4.297   5.029   3.361
   93   3HG   ABA  15          HG23      ABU  15   4.618   4.578   1.685
   94   1HN   DHA  16          HN        DHA  16   4.245   2.361   5.110
   95   2HB   DHA  16          HB1       DHA  16   6.305   1.987   7.114
   96   3HB   DHA  16          HB2       DHA  16   5.925   0.368   7.969
   97    H    GLU  17           HN       GLU  17   3.618  -0.301   4.306
   98    HA   GLU  17           HA       GLU  17   2.616  -2.466   5.977
   99   1HB   GLU  17          HB2       GLU  17   2.175  -2.262   3.008
  100   2HB   GLU  17          HB1       GLU  17   1.141  -2.994   4.221
  101   1HG   GLU  17          HG2       GLU  17  -0.071  -1.138   3.849
  102   2HG   GLU  17          HG1       GLU  17   1.024  -0.469   5.058
  103    H    CYS  18           HN       CYS  18   5.023  -1.809   3.640
  104    HA   CYS  18           HA       CYS  18   5.641  -4.668   3.373
  105   1HB   CYS  18          HB2       CYS  18   6.004  -2.423   1.379
  106   2HB   CYS  18          HB1       CYS  18   6.422  -4.110   1.096
  107    H    ILE  19           HN       ILE  19   7.446  -1.698   2.534
  108    HA   ILE  19           HA       ILE  19   9.658  -2.750   4.177
  109    HB   ILE  19           HB       ILE  19   9.865  -0.969   1.742
  110   1HG1  ILE  19          HG12      ILE  19  10.627  -3.877   2.114
  111   2HG1  ILE  19          HG11      ILE  19   9.228  -3.301   1.213
  112   1HG2  ILE  19          HG21      ILE  19  11.605  -0.567   3.449
  113   2HG2  ILE  19          HG22      ILE  19  12.261  -1.235   1.954
  114   3HG2  ILE  19          HG23      ILE  19  12.049  -2.271   3.365
  115   1HD1  ILE  19          HD11      ILE  19  10.785  -2.115  -0.317
  116   2HD1  ILE  19          HD12      ILE  19  10.953  -3.870  -0.332
  117   3HD1  ILE  19          HD13      ILE  19  12.127  -2.879   0.535
  118   1HN   TEE  20          HN        TEA  20   8.989   0.399   2.744
  119    HB2  TEE  20           HB2      TEA  20   7.896   2.709   2.946
  120    HA   TEE  20           HA       TEA  20   8.493   1.158   5.131
  Start of MODEL   12
    1   1H    CYS   1          HT1       CYS   1  -0.196   1.549   1.988
    2   2H    CYS   1          HT2       CYS   1   0.030   1.750   3.658
    3   3H    CYS   1          HT3       CYS   1  -0.664   2.998   2.745
    4    HA   CYS   1           HA       CYS   1  -1.921   0.352   2.834
    5   1HB   CYS   1          HB2       CYS   1  -1.612   0.901   5.159
    6   2HB   CYS   1          HB1       CYS   1  -2.179   2.546   4.896
    7   1HN   ABA   2          HN        ABU   2  -4.724   1.788   1.289
    8    HA   ABA   2           HA       ABU   2  -5.156  -0.383   1.801
    9   2HB   ABA   2          HB        ABU   2  -3.796  -1.281   3.903
   10   1HG   ABA   2          HG21      ABU   2  -5.560  -0.203   5.353
   11   2HG   ABA   2          HG22      ABU   2  -6.157  -1.095   3.952
   12   3HG   ABA   2          HG23      ABU   2  -6.089   0.668   3.912
   13    H    PHE   3           HN       PHE   3  -3.408  -2.380   2.810
   14    HA   PHE   3           HA       PHE   3  -0.905  -2.445   1.505
   15   1HB   PHE   3          HB2       PHE   3  -1.364  -3.904   3.393
   16   2HB   PHE   3          HB1       PHE   3  -2.660  -4.698   2.504
   17    HD1  PHE   3           HD1      PHE   3   0.878  -3.819   1.694
   18    HD2  PHE   3           HD2      PHE   3  -2.100  -6.846   1.960
   19    HE1  PHE   3           HE1      PHE   3   2.477  -5.466   0.810
   20    HE2  PHE   3           HE2      PHE   3  -0.502  -8.497   1.088
   21    HZ   PHE   3           HZ       PHE   3   1.788  -7.810   0.511
   22   1HN   ABA   4          HN        ABU   4  -0.856  -2.110  -0.639
   23    HA   ABA   4           HA       ABU   4  -2.218  -4.102  -2.309
   24   2HB   ABA   4          HB        ABU   4  -0.676  -2.784  -4.079
   25   1HG   ABA   4          HG21      ABU   4  -0.651  -5.155  -3.804
   26   2HG   ABA   4          HG22      ABU   4   0.116  -5.022  -2.222
   27   3HG   ABA   4          HG23      ABU   4   1.012  -4.581  -3.677
   28    H    LEU   5           HN       LEU   5  -3.307  -1.480  -1.108
   29    HA   LEU   5           HA       LEU   5  -4.311  -0.372  -3.640
   30   1HB   LEU   5          HB2       LEU   5  -5.814  -1.011  -1.121
   31   2HB   LEU   5          HB1       LEU   5  -6.427   0.140  -2.297
   32    HG   LEU   5           HG       LEU   5  -5.799  -2.758  -2.848
   33   1HD1  LEU   5          HD11      LEU   5  -8.305  -2.851  -3.196
   34   2HD1  LEU   5          HD12      LEU   5  -8.378  -1.283  -2.393
   35   3HD1  LEU   5          HD13      LEU   5  -7.759  -2.687  -1.525
   36   1HD2  LEU   5          HD21      LEU   5  -6.503  -2.428  -5.039
   37   2HD2  LEU   5          HD22      LEU   5  -5.497  -1.013  -4.704
   38   3HD2  LEU   5          HD23      LEU   5  -7.260  -0.878  -4.663
   39    HA   PRO   6           HA       PRO   6  -1.970   2.971  -1.661
   40   1HB   PRO   6          HB2       PRO   6  -2.300   4.474  -4.026
   41   2HB   PRO   6          HB1       PRO   6  -0.880   3.540  -3.553
   42   1HG   PRO   6          HG2       PRO   6  -3.074   2.833  -5.409
   43   2HG   PRO   6          HG1       PRO   6  -1.379   2.324  -5.417
   44   1HD   PRO   6          HD2       PRO   6  -3.374   0.685  -4.654
   45   2HD   PRO   6          HD1       PRO   6  -1.765   0.613  -3.923
   46    H    GLY   7           HN       GLY   7  -2.890   4.364  -0.377
   47   1HA   GLY   7          HA2       GLY   7  -5.397   5.665  -1.245
   48   2HA   GLY   7          HA1       GLY   7  -5.054   5.254   0.434
   49    H    GLY   8           HN       GLY   8  -5.467   7.551   0.835
   50   1HA   GLY   8          HA2       GLY   8  -3.864   9.587  -0.267
   51   2HA   GLY   8          HA1       GLY   8  -4.806   9.709   1.209
   52    H    GLY   9           HN       GLY   9  -1.709   8.794  -0.146
   53   1HA   GLY   9          HA2       GLY   9   0.253   9.677   1.004
   54   2HA   GLY   9          HA1       GLY   9  -0.530   9.270   2.521
   55    H    GLY  10           HN       GLY  10  -0.712   7.021  -0.108
   56   1HA   GLY  10          HA2       GLY  10   1.673   5.588   0.640
   57   2HA   GLY  10          HA1       GLY  10   0.196   4.808   1.191
   58    H    VAL  11           HN       VAL  11   2.171   3.878  -0.757
   59    HA   VAL  11           HA       VAL  11   0.373   3.559  -3.072
   60    HB   VAL  11           HB       VAL  11   3.382   3.619  -3.295
   61   1HG1  VAL  11          HG11      VAL  11   3.075   3.676  -5.619
   62   2HG1  VAL  11          HG12      VAL  11   1.356   4.039  -5.469
   63   3HG1  VAL  11          HG13      VAL  11   1.963   2.442  -5.028
   64   1HG2  VAL  11          HG21      VAL  11   1.952   5.891  -4.442
   65   2HG2  VAL  11          HG22      VAL  11   3.457   5.843  -3.525
   66   3HG2  VAL  11          HG23      VAL  11   1.908   5.837  -2.679
   67    H    CYS  12           HN       CYS  12   0.555   1.515  -4.160
   68    HA   CYS  12           HA       CYS  12   0.613  -0.674  -2.463
   69   1HB   CYS  12          HB2       CYS  12  -0.541  -0.670  -4.626
   70   2HB   CYS  12          HB1       CYS  12   1.017  -0.643  -5.451
   71   1HN   ABA  13          HN        ABU  13   2.293  -1.548  -1.431
   72    HA   ABA  13           HA       ABU  13   4.661  -2.269  -2.961
   73   2HB   ABA  13          HB        ABU  13   3.849  -2.943  -0.147
   74   1HG   ABA  13          HG21      ABU  13   2.560  -3.852  -2.204
   75   2HG   ABA  13          HG22      ABU  13   3.072  -4.975  -0.945
   76   3HG   ABA  13          HG23      ABU  13   3.992  -4.852  -2.444
   77    H    LEU  14           HN       LEU  14   3.834   0.470  -1.698
   78    HA   LEU  14           HA       LEU  14   6.590   1.109  -0.891
   79   1HB   LEU  14          HB2       LEU  14   4.591   2.966  -2.172
   80   2HB   LEU  14          HB1       LEU  14   6.316   3.207  -2.011
   81    HG   LEU  14           HG       LEU  14   4.959   1.184  -3.816
   82   1HD1  LEU  14          HD11      LEU  14   6.466   3.738  -4.390
   83   2HD1  LEU  14          HD12      LEU  14   4.749   3.434  -4.660
   84   3HD1  LEU  14          HD13      LEU  14   5.958   2.566  -5.608
   85   1HD2  LEU  14          HD21      LEU  14   7.180   0.493  -2.799
   86   2HD2  LEU  14          HD22      LEU  14   7.900   1.835  -3.690
   87   3HD2  LEU  14          HD23      LEU  14   7.100   0.525  -4.560
   88   1HN   ABA  15          HN        ABU  15   6.507   1.215   1.317
   89    HA   ABA  15           HA       ABU  15   4.320   2.747   2.536
   90   2HB   ABA  15          HB        ABU  15   6.235   3.647   4.117
   91   1HG   ABA  15          HG21      ABU  15   4.739   5.095   2.970
   92   2HG   ABA  15          HG22      ABU  15   5.478   4.733   1.409
   93   3HG   ABA  15          HG23      ABU  15   6.370   5.662   2.614
   94   1HN   DHA  16          HN        DHA  16   4.173   2.406   4.854
   95   2HB   DHA  16          HB1       DHA  16   5.967   1.710   7.039
   96   3HB   DHA  16          HB2       DHA  16   5.337   0.094   7.740
   97    H    GLU  17           HN       GLU  17   3.534  -0.163   3.793
   98    HA   GLU  17           HA       GLU  17   2.107  -2.320   5.117
   99   1HB   GLU  17          HB2       GLU  17   1.211  -2.644   2.735
  100   2HB   GLU  17          HB1       GLU  17   0.750  -1.171   3.574
  101   1HG   GLU  17          HG2       GLU  17   2.481   0.061   2.362
  102   2HG   GLU  17          HG1       GLU  17   2.942  -1.419   1.522
  103    H    CYS  18           HN       CYS  18   4.953  -1.739   3.356
  104    HA   CYS  18           HA       CYS  18   5.386  -4.619   2.982
  105   1HB   CYS  18          HB2       CYS  18   5.805  -2.380   1.013
  106   2HB   CYS  18          HB1       CYS  18   6.504  -3.975   0.786
  107    H    ILE  19           HN       ILE  19   7.220  -1.551   2.599
  108    HA   ILE  19           HA       ILE  19   9.387  -2.885   4.075
  109    HB   ILE  19           HB       ILE  19   9.707  -0.689   2.022
  110   1HG1  ILE  19          HG12      ILE  19  10.293  -3.653   1.811
  111   2HG1  ILE  19          HG11      ILE  19   8.974  -2.815   1.002
  112   1HG2  ILE  19          HG21      ILE  19  12.106  -2.075   2.423
  113   2HG2  ILE  19          HG22      ILE  19  11.459  -1.761   4.032
  114   3HG2  ILE  19          HG23      ILE  19  11.727  -0.424   2.911
  115   1HD1  ILE  19          HD11      ILE  19  10.478  -2.900  -0.694
  116   2HD1  ILE  19          HD12      ILE  19  11.872  -2.843   0.388
  117   3HD1  ILE  19          HD13      ILE  19  10.964  -1.372   0.038
  118   1HN   TEE  20          HN        TEA  20   9.041   0.491   3.195
  119    HB2  TEE  20           HB2      TEA  20   7.872   3.114   5.714
  120    HA   TEE  20           HA       TEA  20   8.002   1.209   5.268
  Start of MODEL   13
    1   1H    CYS   1          HT1       CYS   1  -0.599   3.136   2.005
    2   2H    CYS   1          HT2       CYS   1  -0.080   1.556   1.656
    3   3H    CYS   1          HT3       CYS   1   0.069   2.180   3.232
    4    HA   CYS   1           HA       CYS   1  -1.884   0.600   2.521
    5   1HB   CYS   1          HB2       CYS   1  -1.496   1.330   4.783
    6   2HB   CYS   1          HB1       CYS   1  -2.026   2.964   4.395
    7   1HN   ABA   2          HN        ABU   2  -4.688   1.982   0.928
    8    HA   ABA   2           HA       ABU   2  -5.156  -0.125   1.613
    9   2HB   ABA   2          HB        ABU   2  -3.854  -0.900   3.763
   10   1HG   ABA   2          HG21      ABU   2  -5.456   0.675   5.094
   11   2HG   ABA   2          HG22      ABU   2  -6.115  -0.562   4.025
   12   3HG   ABA   2          HG23      ABU   2  -6.038   1.116   3.488
   13    H    PHE   3           HN       PHE   3  -3.518  -2.136   2.708
   14    HA   PHE   3           HA       PHE   3  -0.994  -2.381   1.481
   15   1HB   PHE   3          HB2       PHE   3  -1.627  -3.733   3.411
   16   2HB   PHE   3          HB1       PHE   3  -2.889  -4.522   2.471
   17    HD1  PHE   3           HD1      PHE   3   0.691  -3.773   1.746
   18    HD2  PHE   3           HD2      PHE   3  -2.333  -6.735   2.184
   19    HE1  PHE   3           HE1      PHE   3   2.298  -5.508   1.072
   20    HE2  PHE   3           HE2      PHE   3  -0.731  -8.474   1.513
   21    HZ   PHE   3           HZ       PHE   3   1.568  -7.873   0.938
   22   1HN   ABA   4          HN        ABU   4  -0.899  -2.069  -0.678
   23    HA   ABA   4           HA       ABU   4  -2.241  -4.081  -2.333
   24   2HB   ABA   4          HB        ABU   4  -0.681  -2.911  -4.126
   25   1HG   ABA   4          HG21      ABU   4   0.414  -4.764  -2.018
   26   2HG   ABA   4          HG22      ABU   4   1.006  -4.574  -3.669
   27   3HG   ABA   4          HG23      ABU   4  -0.592  -5.260  -3.379
   28    H    LEU   5           HN       LEU   5  -3.227  -1.311  -1.213
   29    HA   LEU   5           HA       LEU   5  -4.240  -0.320  -3.786
   30   1HB   LEU   5          HB2       LEU   5  -5.802  -0.999  -1.317
   31   2HB   LEU   5          HB1       LEU   5  -6.406   0.166  -2.484
   32    HG   LEU   5           HG       LEU   5  -5.685  -2.694  -3.114
   33   1HD1  LEU   5          HD11      LEU   5  -8.455  -1.593  -3.213
   34   2HD1  LEU   5          HD12      LEU   5  -7.784  -2.110  -1.664
   35   3HD1  LEU   5          HD13      LEU   5  -7.913  -3.258  -2.998
   36   1HD2  LEU   5          HD21      LEU   5  -7.257  -0.865  -4.876
   37   2HD2  LEU   5          HD22      LEU   5  -6.331  -2.310  -5.294
   38   3HD2  LEU   5          HD23      LEU   5  -5.491  -0.809  -4.886
   39    HA   PRO   6           HA       PRO   6  -2.359   3.252  -1.652
   40   1HB   PRO   6          HB2       PRO   6  -1.794   4.515  -4.005
   41   2HB   PRO   6          HB1       PRO   6  -0.724   3.331  -3.248
   42   1HG   PRO   6          HG2       PRO   6  -2.655   2.974  -5.499
   43   2HG   PRO   6          HG1       PRO   6  -1.027   2.303  -5.301
   44   1HD   PRO   6          HD2       PRO   6  -3.278   0.865  -4.838
   45   2HD   PRO   6          HD1       PRO   6  -1.764   0.591  -3.958
   46    H    GLY   7           HN       GLY   7  -4.553   3.728  -0.927
   47   1HA   GLY   7          HA2       GLY   7  -6.064   5.447  -2.783
   48   2HA   GLY   7          HA1       GLY   7  -6.735   4.620  -1.382
   49    H    GLY   8           HN       GLY   8  -4.417   5.419   0.283
   50   1HA   GLY   8          HA2       GLY   8  -4.068   8.179   0.399
   51   2HA   GLY   8          HA1       GLY   8  -5.515   7.813   1.326
   52    H    GLY   9           HN       GLY   9  -2.053   7.458   1.138
   53   1HA   GLY   9          HA2       GLY   9  -0.979   7.684   3.391
   54   2HA   GLY   9          HA1       GLY   9  -2.088   6.422   3.907
   55    H    GLY  10           HN       GLY  10  -0.253   6.606   0.874
   56   1HA   GLY  10          HA2       GLY  10   1.962   5.368   0.927
   57   2HA   GLY  10          HA1       GLY  10   1.024   4.074   1.665
   58    H    VAL  11           HN       VAL  11   2.491   3.770  -0.690
   59    HA   VAL  11           HA       VAL  11   0.348   3.472  -2.694
   60    HB   VAL  11           HB       VAL  11   3.317   3.595  -3.281
   61   1HG1  VAL  11          HG11      VAL  11   0.890   3.756  -5.061
   62   2HG1  VAL  11          HG12      VAL  11   2.066   2.445  -4.987
   63   3HG1  VAL  11          HG13      VAL  11   2.550   4.029  -5.594
   64   1HG2  VAL  11          HG21      VAL  11   3.290   5.807  -3.165
   65   2HG2  VAL  11          HG22      VAL  11   1.651   5.730  -2.517
   66   3HG2  VAL  11          HG23      VAL  11   1.906   5.880  -4.257
   67    H    CYS  12           HN       CYS  12   0.542   1.476  -4.007
   68    HA   CYS  12           HA       CYS  12   0.627  -0.780  -2.438
   69   1HB   CYS  12          HB2       CYS  12  -0.505  -0.655  -4.621
   70   2HB   CYS  12          HB1       CYS  12   1.066  -0.662  -5.417
   71   1HN   ABA  13          HN        ABU  13   2.324  -1.476  -1.331
   72    HA   ABA  13           HA       ABU  13   4.696  -2.295  -2.811
   73   2HB   ABA  13          HB        ABU  13   4.006  -2.750   0.073
   74   1HG   ABA  13          HG21      ABU  13   3.177  -4.104  -2.405
   75   2HG   ABA  13          HG22      ABU  13   2.406  -4.056  -0.819
   76   3HG   ABA  13          HG23      ABU  13   3.750  -5.160  -1.108
   77    H    LEU  14           HN       LEU  14   3.824   0.516  -1.640
   78    HA   LEU  14           HA       LEU  14   6.578   1.211  -0.858
   79   1HB   LEU  14          HB2       LEU  14   4.597   3.035  -2.204
   80   2HB   LEU  14          HB1       LEU  14   6.326   3.263  -2.040
   81    HG   LEU  14           HG       LEU  14   4.969   1.199  -3.790
   82   1HD1  LEU  14          HD11      LEU  14   4.828   3.609  -4.497
   83   2HD1  LEU  14          HD12      LEU  14   5.625   2.525  -5.637
   84   3HD1  LEU  14          HD13      LEU  14   6.587   3.599  -4.621
   85   1HD2  LEU  14          HD21      LEU  14   7.891   1.831  -3.353
   86   2HD2  LEU  14          HD22      LEU  14   7.270   0.850  -4.680
   87   3HD2  LEU  14          HD23      LEU  14   7.060   0.312  -3.013
   88   1HN   ABA  15          HN        ABU  15   6.362   1.247   1.345
   89    HA   ABA  15           HA       ABU  15   4.148   2.736   2.520
   90   2HB   ABA  15          HB        ABU  15   6.037   3.721   4.124
   91   1HG   ABA  15          HG21      ABU  15   5.236   4.909   1.471
   92   2HG   ABA  15          HG22      ABU  15   5.888   5.809   2.837
   93   3HG   ABA  15          HG23      ABU  15   4.324   5.007   2.976
   94   1HN   DHA  16          HN        DHA  16   4.036   2.419   4.849
   95   2HB   DHA  16          HB1       DHA  16   5.761   1.867   7.064
   96   3HB   DHA  16          HB2       DHA  16   5.256   0.205   7.758
   97    H    GLU  17           HN       GLU  17   3.493  -0.173   3.788
   98    HA   GLU  17           HA       GLU  17   2.155  -2.376   5.113
   99   1HB   GLU  17          HB2       GLU  17   1.291  -2.752   2.724
  100   2HB   GLU  17          HB1       GLU  17   0.782  -1.284   3.542
  101   1HG   GLU  17          HG2       GLU  17   2.474  -0.015   2.330
  102   2HG   GLU  17          HG1       GLU  17   3.008  -1.487   1.523
  103    H    CYS  18           HN       CYS  18   5.042  -1.798   3.411
  104    HA   CYS  18           HA       CYS  18   5.472  -4.682   3.093
  105   1HB   CYS  18          HB2       CYS  18   5.938  -2.483   1.095
  106   2HB   CYS  18          HB1       CYS  18   6.648  -4.077   0.911
  107    H    ILE  19           HN       ILE  19   7.458  -1.759   2.469
  108    HA   ILE  19           HA       ILE  19   9.489  -2.955   4.245
  109    HB   ILE  19           HB       ILE  19   9.958  -1.001   1.985
  110   1HG1  ILE  19          HG12      ILE  19  10.569  -3.964   2.115
  111   2HG1  ILE  19          HG11      ILE  19   9.253  -3.244   1.192
  112   1HG2  ILE  19          HG21      ILE  19  11.513  -1.513   4.205
  113   2HG2  ILE  19          HG22      ILE  19  12.068  -0.805   2.689
  114   3HG2  ILE  19          HG23      ILE  19  12.224  -2.542   2.960
  115   1HD1  ILE  19          HD11      ILE  19  11.527  -3.865   0.059
  116   2HD1  ILE  19          HD12      ILE  19  12.027  -2.299   0.695
  117   3HD1  ILE  19          HD13      ILE  19  10.652  -2.407  -0.405
  118   1HN   TEE  20          HN        TEA  20   8.862   0.264   2.951
  119    HB2  TEE  20           HB2      TEA  20   7.447   2.952   4.106
  120    HA   TEE  20           HA       TEA  20   7.951   1.374   5.197