*HEADER    ANTIBIOTIC                              17-SEP-02   1MQZ              
*TITLE     NMR SOLUTION STRUCTURE OF TYPE-B LANTIBIOTICS MERSACIDIN              
*TITLE    2 BOUND TO LIPID II IN 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    ANTIBIOTIC                                                            
*EXPDTA    NMR, 17 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 1MQZ    0                                                

 ASSI {    1}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 16   and name HB1 ))
      3.200     1.200     1.200 peak     1 weight  0.11000E+01 volume  0.11766E-02 ppm1     10.475 ppm2      5.632 CV     1
 ASSI {    2}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 16   and name HB2 ))
      3.400     1.400     1.400 peak     2 weight  0.11000E+01 volume  0.26474E-02 ppm1     10.476 ppm2      5.238 CV     1
 ASSI {    3}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 15   and name HA  ))
      2.700     0.900     0.900 peak     3 weight  0.11000E+01 volume  0.40515E-02 ppm1     10.475 ppm2      5.025 CV     1
 ASSI {    4}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      2.400     0.700     0.700 peak     4 weight  0.11000E+01 volume  0.54229E-02 ppm1     10.475 ppm2      3.678 CV     1
 ASSI {    5}
   (( segid "    " and resid 16   and name HN  ))
   (  segid "    " and resid 15   and name HG2%)
      3.700     1.700     1.700 peak     5 weight  0.11000E+01 volume  0.18801E-02 ppm1     10.476 ppm2      1.379 CV     1
 ASSI {    6}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HA  ))
      2.400     0.700     0.700 peak     6 weight  0.11000E+01 volume  0.55294E-02 ppm1      8.791 ppm2      4.350 CV     1
 ASSI {    7}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 7    and name HA1 ))
      2.500     0.800     0.800 peak     7 weight  0.11000E+01 volume  0.59847E-02 ppm1      8.791 ppm2      3.964 CV     1
 OR {    7}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 7    and name HA2 ))
 ASSI {    9}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HB2 ))
      3.300     1.400     1.400 peak     9 weight  0.11000E+01 volume  0.11688E-02 ppm1      8.791 ppm2      1.932 CV     1
 ASSI {   10}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HB2 ))
      3.000     1.100     1.100 peak    10 weight  0.11000E+01 volume  0.28015E-02 ppm1      8.721 ppm2      2.401 CV     1
 ASSI {   11}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HG2 ))
      3.700     1.700     1.700 peak    11 weight  0.11000E+01 volume  0.16612E-02 ppm1      8.721 ppm2      2.231 CV     1
 OR {   11}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HG1 ))
 ASSI {   12}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HB1 ))
      2.700     0.900     0.900 peak    12 weight  0.11000E+01 volume  0.24651E-02 ppm1      8.720 ppm2      1.995 CV     1
 ASSI {   13}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 6    and name HA  ))
      3.800     1.800     1.800 peak    13 weight  0.11000E+01 volume  0.63562E-03 ppm1      8.715 ppm2      4.354 CV     1
 ASSI {   14}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      4.200     2.200     1.800 peak    14 weight  0.11000E+01 volume  0.55990E-03 ppm1      8.715 ppm2      3.682 CV     1
 ASSI {   15}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 17   and name HA  ))
      2.400     0.700     0.700 peak    15 weight  0.11000E+01 volume  0.78974E-02 ppm1      8.712 ppm2      4.235 CV     1
 ASSI {   16}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      2.800     1.000     1.000 peak    16 weight  0.11000E+01 volume  0.19921E-02 ppm1      8.710 ppm2      4.159 CV     1
 ASSI {   17}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 8    and name HA1 ))
      2.400     0.700     0.700 peak    17 weight  0.11000E+01 volume  0.61091E-02 ppm1      8.709 ppm2      3.963 CV     1
 ASSI {   18}
   (( segid "    " and resid 8    and name HN  ))
   (( segid "    " and resid 8    and name HA2 ))
      2.900     1.100     1.100 peak    18 weight  0.11000E+01 volume  0.30020E-02 ppm1      8.708 ppm2      3.852 CV     1
 ASSI {   19}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 4    and name HB  ))
      3.100     1.200     1.200 peak    19 weight  0.11000E+01 volume  0.14777E-02 ppm1      8.710 ppm2      3.417 CV     1
 ASSI {   20}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HB1 ))
      2.900     1.100     1.100 peak    20 weight  0.11000E+01 volume  0.25585E-02 ppm1      8.710 ppm2      2.879 CV     1
 ASSI {   21}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      2.700     0.900     0.900 peak    21 weight  0.11000E+01 volume  0.31204E-02 ppm1      8.710 ppm2      2.774 CV     1
 ASSI {   24}
   (( segid "    " and resid 12   and name HN  ))
   (  segid "    " and resid 11   and name HG1%)
      3.400     1.500     1.500 peak    24 weight  0.11000E+01 volume  0.27798E-02 ppm1      8.710 ppm2      0.910 CV     1
 OR {   24}
   (( segid "    " and resid 12   and name HN  ))
   (  segid "    " and resid 11   and name HG2%)
 ASSI {   25}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HA  ))
      3.000     1.100     1.100 peak    25 weight  0.11000E+01 volume  0.16952E-02 ppm1      8.658 ppm2      4.598 CV     1
 ASSI {   26}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      2.400     0.700     0.700 peak    26 weight  0.11000E+01 volume  0.56472E-02 ppm1      8.658 ppm2      4.354 CV     1
 ASSI {   27}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 2    and name HB  ))
      2.300     0.700     0.700 peak    27 weight  0.11000E+01 volume  0.65633E-02 ppm1      8.658 ppm2      3.433 CV     1
 ASSI {   29}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HB1 ))
      3.300     1.400     1.400 peak    29 weight  0.11000E+01 volume  0.32097E-02 ppm1      8.657 ppm2      2.993 CV     1
 ASSI {   30}
   (( segid "    " and resid 3    and name HN  ))
   (  segid "    " and resid 2    and name HG2%)
      3.100     1.200     1.200 peak    30 weight  0.11000E+01 volume  0.16983E-02 ppm1      8.657 ppm2      1.481 CV     1
 ASSI {   32}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      4.300     2.300     1.700 peak    32 weight  0.11000E+01 volume  0.64641E-03 ppm1      8.573 ppm2      1.485 CV     1
 ASSI {   33}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HG  ))
      4.100     2.100     1.900 peak    33 weight  0.11000E+01 volume  0.74832E-03 ppm1      8.574 ppm2      0.946 CV     1
 ASSI {   34}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 15   and name HA  ))
      3.200     1.300     1.300 peak    34 weight  0.11000E+01 volume  0.12449E-02 ppm1      8.571 ppm2      5.025 CV     1
 ASSI {   35}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      4.400     2.500     1.600 peak    35 weight  0.11000E+01 volume  0.66197E-03 ppm1      8.572 ppm2      3.255 CV     1
 ASSI {   36}
   (( segid "    " and resid 15   and name HN  ))
   (  segid "    " and resid 15   and name HG2%)
      3.300     1.300     1.300 peak    36 weight  0.11000E+01 volume  0.20986E-02 ppm1      8.572 ppm2      1.380 CV     1
 ASSI {   45}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 11   and name HA  ))
      2.900     1.100     1.100 peak    45 weight  0.11000E+01 volume  0.19478E-02 ppm1      8.396 ppm2      4.234 CV     1
 ASSI {   46}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 10   and name HA1 ))
      2.800     1.000     1.000 peak    46 weight  0.11000E+01 volume  0.39161E-02 ppm1      8.398 ppm2      4.035 CV     1
 ASSI {   47}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 10   and name HA2 ))
      2.700     0.900     0.900 peak    47 weight  0.11000E+01 volume  0.32401E-02 ppm1      8.398 ppm2      3.970 CV     1
 ASSI {   48}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 11   and name HB  ))
      3.200     1.300     1.300 peak    48 weight  0.11000E+01 volume  0.24404E-02 ppm1      8.398 ppm2      2.081 CV     1
 ASSI {   49}
   (( segid "    " and resid 11   and name HN  ))
   (  segid "    " and resid 11   and name HG2%)
      2.600     0.800     0.800 peak    49 weight  0.11000E+01 volume  0.43703E-02 ppm1      8.398 ppm2      0.914 CV     1
 OR {   49}
   (( segid "    " and resid 11   and name HN  ))
   (  segid "    " and resid 11   and name HG1%)
 ASSI {   57}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HA  ))
      3.600     1.600     1.600 peak    57 weight  0.11000E+01 volume  0.92551E-03 ppm1      8.321 ppm2      4.245 CV     1
 ASSI {   58}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      3.400     1.500     1.500 peak    58 weight  0.11000E+01 volume  0.20901E-02 ppm1      8.318 ppm2      3.250 CV     1
 ASSI {   59}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      3.100     1.200     1.200 peak    59 weight  0.11000E+01 volume  0.10182E-02 ppm1      8.317 ppm2      2.957 CV     1
 ASSI {   60}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HB2 ))
      3.500     1.500     1.500 peak    60 weight  0.11000E+01 volume  0.71824E-03 ppm1      8.317 ppm2      2.401 CV     1
 ASSI {   66}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 9    and name HA1 ))
      3.000     1.100     1.100 peak    66 weight  0.11000E+01 volume  0.22710E-02 ppm1      8.284 ppm2      4.117 CV     1
 ASSI {   68}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 9    and name HA2 ))
      2.600     0.900     0.900 peak    68 weight  0.11000E+01 volume  0.45150E-02 ppm1      8.284 ppm2      3.841 CV     1
 ASSI {   75}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HB  ))
      2.900     1.000     1.000 peak    75 weight  0.11000E+01 volume  0.27793E-02 ppm1      8.267 ppm2      2.119 CV     1
 ASSI {   76}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HA  ))
      3.200     1.300     1.300 peak    76 weight  0.11000E+01 volume  0.13829E-02 ppm1      8.267 ppm2      3.897 CV     1
 ASSI {   77}
   (( segid "    " and resid 20   and name HN  ))
   (  segid "    " and resid 19   and name HD1%)
      3.300     1.400     1.400 peak    77 weight  0.11000E+01 volume  0.12352E-02 ppm1      8.266 ppm2      0.902 CV     1
 ASSI {   78}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 5    and name HD1%)
      3.800     1.800     1.800 peak    78 weight  0.11000E+01 volume  0.93712E-03 ppm1      8.204 ppm2      0.875 CV     1
 OR {   78}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 5    and name HD2%)
 ASSI {   79}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HA  ))
      2.900     1.000     1.000 peak    79 weight  0.11000E+01 volume  0.24610E-02 ppm1      8.201 ppm2      4.476 CV     1
 ASSI {   80}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HG  ))
      2.800     1.000     1.000 peak    80 weight  0.11000E+01 volume  0.23529E-02 ppm1      8.201 ppm2      1.581 CV     1
 ASSI {   81}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HB2 ))
      3.000     1.100     1.100 peak    81 weight  0.11000E+01 volume  0.22931E-02 ppm1      8.202 ppm2      1.458 CV     1
 OR {   81}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 5    and name HB1 ))
 ASSI {   82}
   (( segid "    " and resid 5    and name HN  ))
   (  segid "    " and resid 4    and name HG2%)
      3.600     1.600     1.600 peak    82 weight  0.11000E+01 volume  0.78442E-03 ppm1      8.196 ppm2      0.590 CV     1
 ASSI {   83}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 13   and name HA  ))
      3.400     1.400     1.400 peak    83 weight  0.11000E+01 volume  0.85779E-03 ppm1      8.182 ppm2      4.696 CV     1
 ASSI {   84}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      2.400     0.700     0.700 peak    84 weight  0.11000E+01 volume  0.53090E-02 ppm1      8.177 ppm2      4.159 CV     1
 ASSI {   85}
   (( segid "    " and resid 13   and name HN  ))
   (  segid "    " and resid 13   and name HG2%)
      3.000     1.100     1.100 peak    85 weight  0.11000E+01 volume  0.18730E-02 ppm1      8.176 ppm2      1.315 CV     1
 ASSI {   86}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 4    and name HB  ))
      3.700     1.700     1.700 peak    86 weight  0.11000E+01 volume  0.86546E-03 ppm1      8.167 ppm2      3.415 CV     1
 ASSI {   87}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HB1 ))
      3.800     1.800     1.800 peak    87 weight  0.11000E+01 volume  0.69260E-03 ppm1      8.168 ppm2      2.878 CV     1
 ASSI {   88}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 12   and name HB2 ))
      3.600     1.600     1.600 peak    88 weight  0.11000E+01 volume  0.66948E-03 ppm1      8.169 ppm2      2.776 CV     1
 ASSI {   89}
   (( segid "    " and resid 4    and name HN  ))
   (  segid "    " and resid 4    and name HG2%)
      3.000     1.100     1.100 peak    89 weight  0.11000E+01 volume  0.19334E-02 ppm1      8.166 ppm2      0.590 CV     1
 ASSI {   90}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HA  ))
      2.400     0.700     0.700 peak    90 weight  0.11000E+01 volume  0.59595E-02 ppm1      8.165 ppm2      4.596 CV     1
 ASSI {   91}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 4    and name HA  ))
      3.000     1.200     1.200 peak    91 weight  0.11000E+01 volume  0.17147E-02 ppm1      8.165 ppm2      4.478 CV     1
 ASSI {   92}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HB2 ))
      4.300     2.400     1.700 peak    92 weight  0.11000E+01 volume  0.66438E-03 ppm1      8.163 ppm2      3.140 CV     1
 ASSI {   93}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HB1 ))
      3.600     1.600     1.600 peak    93 weight  0.11000E+01 volume  0.57803E-03 ppm1      8.164 ppm2      2.995 CV     1
 ASSI {   94}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HA  ))
      3.400     1.400     1.400 peak    94 weight  0.11000E+01 volume  0.77193E-03 ppm1      8.108 ppm2      4.947 CV     1
 ASSI {   95}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 13   and name HA  ))
      3.400     1.400     1.400 peak    95 weight  0.11000E+01 volume  0.90261E-03 ppm1      8.105 ppm2      4.693 CV     1
 ASSI {   96}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 12   and name HA  ))
      3.600     1.600     1.600 peak    96 weight  0.11000E+01 volume  0.90261E-03 ppm1      8.105 ppm2      4.157 CV     1
 ASSI {   97}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HB1 ))
      3.200     1.300     1.300 peak    97 weight  0.11000E+01 volume  0.15239E-02 ppm1      8.108 ppm2      1.709 CV     1
 ASSI {   98}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      2.900     1.100     1.100 peak    98 weight  0.11000E+01 volume  0.26968E-02 ppm1      8.106 ppm2      1.485 CV     1
 ASSI {  100}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 9    and name HA1 ))
      3.100     1.200     1.200 peak   100 weight  0.11000E+01 volume  0.16581E-02 ppm1      8.064 ppm2      4.117 CV     1
 ASSI {  101}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 10   and name HA1 ))
      2.900     1.000     1.000 peak   101 weight  0.11000E+01 volume  0.28521E-02 ppm1      8.064 ppm2      4.037 CV     1
 ASSI {  102}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 9    and name HA2 ))
      3.100     1.200     1.200 peak   102 weight  0.11000E+01 volume  0.19040E-02 ppm1      8.064 ppm2      3.837 CV     1
 ASSI {  103}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 10   and name HA2 ))
      2.700     0.900     0.900 peak   103 weight  0.11000E+01 volume  0.34193E-02 ppm1      8.064 ppm2      3.970 CV     1
 ASSI {  104}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      2.300     0.700     0.700 peak   104 weight  0.11000E+01 volume  0.91751E-02 ppm1      8.040 ppm2      4.356 CV     1
 ASSI {  105}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 2    and name HB  ))
      3.800     1.800     1.800 peak   105 weight  0.11000E+01 volume  0.97252E-03 ppm1      8.040 ppm2      3.432 CV     1
 ASSI {  106}
   (( segid "    " and resid 2    and name HN  ))
   (  segid "    " and resid 2    and name HG2%)
      3.200     1.300     1.300 peak   106 weight  0.11000E+01 volume  0.31474E-02 ppm1      8.039 ppm2      1.480 CV     1
 ASSI {  107}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HA  ))
      2.500     0.800     0.800 peak   107 weight  0.11000E+01 volume  0.35544E-02 ppm1      8.033 ppm2      3.901 CV     1
 ASSI {  110}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HB  ))
      2.600     0.900     0.900 peak   110 weight  0.11000E+01 volume  0.29068E-02 ppm1      8.034 ppm2      2.119 CV     1
 ASSI {  111}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HG12))
      3.000     1.100     1.100 peak   111 weight  0.11000E+01 volume  0.13581E-02 ppm1      8.034 ppm2      1.625 CV     1
 ASSI {  112}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 19   and name HG11))
      3.400     1.500     1.500 peak   112 weight  0.11000E+01 volume  0.98468E-03 ppm1      8.034 ppm2      1.239 CV     1
 ASSI {  113}
   (( segid "    " and resid 19   and name HN  ))
   (  segid "    " and resid 19   and name HD1%)
      3.700     1.700     1.700 peak   113 weight  0.11000E+01 volume  0.13650E-02 ppm1      8.035 ppm2      0.892 CV     1
!lowering weight
 ASSI {  129}
   (  segid "    " and resid 3    and name HD% )
   (  segid "    " and resid 13   and name HG2%)
      3.500     1.500     1.500 peak   129 weight  0.10000E+01 volume  0.11595E-02 ppm1      7.285 ppm2      1.316 CV     1
 ASSI {  131}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 3    and name HA  ))
      3.200     1.300     1.300 peak   131 weight  0.11000E+01 volume  0.37129E-02 ppm1      7.266 ppm2      4.597 CV     1
 ASSI {  132}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 4    and name HA  ))
      4.000     2.000     2.000 peak   132 weight  0.11000E+01 volume  0.55507E-03 ppm1      7.266 ppm2      4.478 CV     1
 ASSI {  133}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 3    and name HB2 ))
      2.600     0.800     0.800 peak   133 weight  0.11000E+01 volume  0.43794E-02 ppm1      7.266 ppm2      3.141 CV     1
 ASSI {  134}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 3    and name HB1 ))
      2.500     0.800     0.800 peak   134 weight  0.11000E+01 volume  0.53297E-02 ppm1      7.266 ppm2      2.993 CV     1
 ASSI {  135}
   (  segid "    " and resid 3    and name HD% )
   (  segid "    " and resid 4    and name HG2%)
      3.000     1.100     1.100 peak   135 weight  0.11000E+01 volume  0.18306E-02 ppm1      7.268 ppm2      0.589 CV     1
!lowering weight
 ASSI {  136}
   (  segid "    " and resid 3    and name HE% )
   (  segid "    " and resid 13   and name HG2%)
      3.600     1.600     1.600 peak   136 weight  0.10000E+01 volume  0.70372E-03 ppm1      7.184 ppm2      1.319 CV     1
 ASSI {  137}
   (  segid "    " and resid 3    and name HE% )
   (  segid "    " and resid 4    and name HG2%)
      3.600     1.600     1.600 peak   137 weight  0.11000E+01 volume  0.10091E-02 ppm1      7.184 ppm2      0.590 CV     1
 ASSI {  138}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 16   and name HB1 ))
      3.600     1.600     1.600 peak   138 weight  0.11000E+01 volume  0.80804E-03 ppm1      6.801 ppm2      5.629 CV     1
 ASSI {  140}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 16   and name HB2 ))
      2.900     1.000     1.000 peak   140 weight  0.11000E+01 volume  0.94792E-03 ppm1      6.802 ppm2      5.236 CV     1
 ASSI {  141}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 15   and name HB  ))
      3.900     1.900     1.900 peak   141 weight  0.11000E+01 volume  0.84102E-03 ppm1      6.802 ppm2      3.677 CV     1
 ASSI {  142}
   (( segid "    " and resid 20   and name HA  ))
   (  segid "    " and resid 19   and name HD1%)
      3.500     1.500     1.500 peak   142 weight  0.11000E+01 volume  0.86771E-03 ppm1      6.802 ppm2      0.904 CV     1
 ASSI {  144}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HN  ))
      2.900     1.000     1.000 peak   144 weight  0.11000E+01 volume  0.21209E-02 ppm1      8.318 ppm2      8.721 CV     1
 ASSI {  145}
   (( segid "    " and resid 9    and name HN  ))
   (( segid "    " and resid 8    and name HN  ))
      3.500     1.500     1.500 peak   145 weight  0.11000E+01 volume  0.76185E-03 ppm1      8.284 ppm2      8.703 CV     1
 ASSI {  146}
   (( segid "    " and resid 2    and name HN  ))
   (( segid "    " and resid 3    and name HN  ))
      4.500     2.600     1.500 peak   146 weight  0.11000E+01 volume  0.58674E-03 ppm1      8.040 ppm2      8.659 CV     1
 ASSI {  149}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 9    and name HN  ))
      3.500     1.500     1.500 peak   149 weight  0.11000E+01 volume  0.10917E-02 ppm1      8.062 ppm2      8.282 CV     1
 ASSI {  150}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HN  ))
      3.600     1.700     1.700 peak   150 weight  0.11000E+01 volume  0.62948E-03 ppm1      8.034 ppm2      8.323 CV     1
 ASSI {  151}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 20   and name HN  ))
      2.600     0.800     0.800 peak   151 weight  0.11000E+01 volume  0.19902E-02 ppm1      8.035 ppm2      8.265 CV     1
 ASSI {  154}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 4    and name HN  ))
      3.600     1.700     1.700 peak   154 weight  0.11000E+01 volume  0.80804E-03 ppm1      7.267 ppm2      8.166 CV     1
 ASSI {  156}
   (  segid "    " and resid 3    and name HE% )
   (  segid "    " and resid 3    and name HD% )
      2.200     0.600     0.600 peak   156 weight  0.11000E+01 volume  0.10651E-01 ppm1      7.186 ppm2      7.284 CV     1
 ASSI {  165}
   (( segid "    " and resid 16   and name HB2 ))
   (( segid "    " and resid 15   and name HB  ))
      4.300     2.300     1.700 peak   165 weight  0.11000E+01 volume  0.10543E-02 ppm1      5.235 ppm2      3.677 CV     1
 ASSI {  167}
   (( segid "    " and resid 15   and name HA  ))
   (( segid "    " and resid 15   and name HB  ))
      2.400     0.700     0.700 peak   167 weight  0.11000E+01 volume  0.80968E-02 ppm1      5.022 ppm2      3.677 CV     1
!lowering weight & increase center by 0.5 Angstrom
 ASSI {  181}
   (( segid "    " and resid 19   and name HA  ))
   (( segid "    " and resid 13   and name HA  ))
      3.500     1.100     1.100 peak   181 weight  0.10000E+01 volume  0.52705E-02 ppm1      3.905 ppm2      4.693 CV     1
 ASSI {  183}
   (( segid "    " and resid 9    and name HA2 ))
   (( segid "    " and resid 9    and name HA1 ))
      1.800     0.400     0.400 peak   183 weight  0.11000E+01 volume  0.14905E-01 ppm1      3.826 ppm2      4.115 CV     1
 ASSI {  189}
   (( segid "    " and resid 2    and name HB  ))
   (( segid "    " and resid 2    and name HA  ))
      2.300     0.700     0.700 peak   189 weight  0.11000E+01 volume  0.90661E-02 ppm1      3.432 ppm2      4.354 CV     1
 ASSI {  198}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 19   and name HA  ))
      3.300     1.300     1.300 peak   198 weight  0.11000E+01 volume  0.33270E-02 ppm1      3.250 ppm2      3.903 CV     1
 ASSI {  199}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 19   and name HA  ))
      3.100     1.200     1.200 peak   199 weight  0.11000E+01 volume  0.66871E-02 ppm1      2.958 ppm2      3.903 CV     1
 ASSI {  202}
   (( segid "    " and resid 3    and name HB2 ))
   (( segid "    " and resid 3    and name HA  ))
      2.700     0.900     0.900 peak   202 weight  0.11000E+01 volume  0.30910E-02 ppm1      3.141 ppm2      4.597 CV     1
 ASSI {  203}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 12   and name HA  ))
      2.600     0.800     0.800 peak   203 weight  0.11000E+01 volume  0.33299E-02 ppm1      2.880 ppm2      4.159 CV     1
 ASSI {  204}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 12   and name HA  ))
      2.800     1.000     1.000 peak   204 weight  0.11000E+01 volume  0.33981E-02 ppm1      2.775 ppm2      4.159 CV     1
 ASSI {  208}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 6    and name HA  ))
      2.400     0.700     0.700 peak   208 weight  0.11000E+01 volume  0.45997E-02 ppm1      2.188 ppm2      4.350 CV     1
 ASSI {  210}
   (( segid "    " and resid 11   and name HB  ))
   (( segid "    " and resid 4    and name HA  ))
      2.700     0.900     0.900 peak   210 weight  0.11000E+01 volume  0.53739E-02 ppm1      2.078 ppm2      4.473 CV     1
 ASSI {  211}
   (( segid "    " and resid 11   and name HB  ))
   (( segid "    " and resid 11   and name HA  ))
      2.700     0.900     0.900 peak   211 weight  0.11000E+01 volume  0.29241E-02 ppm1      2.081 ppm2      4.233 CV     1
 ASSI {  216}
   (( segid "    " and resid 6    and name HB2 ))
   (( segid "    " and resid 6    and name HA  ))
      2.900     1.100     1.100 peak   216 weight  0.11000E+01 volume  0.34368E-02 ppm1      1.931 ppm2      4.350 CV     1
 ASSI {  219}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 2    and name HA  ))
      2.300     0.700     0.700 peak   219 weight  0.11000E+01 volume  0.84447E-02 ppm1      1.481 ppm2      4.354 CV     1
 ASSI {  227}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 4    and name HA  ))
      2.700     0.900     0.900 peak   227 weight  0.11000E+01 volume  0.65381E-02 ppm1      0.590 ppm2      4.477 CV     1
 ASSI {  237}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HD2 ))
      3.200     1.300     1.300 peak   237 weight  0.11000E+01 volume  0.22696E-02 ppm1      1.810 ppm2      3.686 CV     1
 ASSI {  242}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 2    and name HB  ))
      2.200     0.600     0.600 peak   242 weight  0.11000E+01 volume  0.11370E-01 ppm1      1.481 ppm2      3.432 CV     1
 ASSI {  243}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 1    and name HA  ))
      2.900     1.000     1.000 peak   243 weight  0.11000E+01 volume  0.52969E-02 ppm1      1.481 ppm2      3.078 CV     1
 ASSI {  244}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 1    and name HB2 ))
      3.200     1.300     1.300 peak   244 weight  0.11000E+01 volume  0.23103E-02 ppm1      1.481 ppm2      2.617 CV     1
 OR {  244}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 1    and name HB1 ))
 ASSI {  245}
   (  segid "    " and resid 2    and name HG2%)
   (( segid "    " and resid 3    and name HB1 ))
      4.200     2.200     1.800 peak   245 weight  0.11000E+01 volume  0.16311E-02 ppm1      1.476 ppm2      2.982 CV     1
 ASSI {  252}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 15   and name HB  ))
      2.300     0.700     0.700 peak   252 weight  0.11000E+01 volume  0.93291E-02 ppm1      1.381 ppm2      3.677 CV     1
 ASSI {  255}
   (  segid "    " and resid 19   and name HD1%)
   (( segid "    " and resid 19   and name HA  ))
      3.000     1.100     1.100 peak   255 weight  0.11000E+01 volume  0.29795E-02 ppm1      0.921 ppm2      3.897 CV     1
 ASSI {  256}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 19   and name HA  ))
      2.500     0.800     0.800 peak   256 weight  0.11000E+01 volume  0.76908E-02 ppm1      0.899 ppm2      3.896 CV     1
 ASSI {  258}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HB1 ))
      3.200     1.300     1.300 peak   258 weight  0.11000E+01 volume  0.19524E-02 ppm1      0.590 ppm2      2.880 CV     1
 ASSI {  259}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HB2 ))
      3.300     1.400     1.400 peak   259 weight  0.11000E+01 volume  0.17202E-02 ppm1      0.591 ppm2      2.774 CV     1
 ASSI {  260}
   (( segid "    " and resid 3    and name HB1 ))
   (( segid "    " and resid 3    and name HB2 ))
      1.700     0.400     0.500 peak   260 weight  0.11000E+01 volume  0.17256E-01 ppm1      2.994 ppm2      3.142 CV     1
 ASSI {  261}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 18   and name HB1 ))
      1.700     0.300     0.500 peak   261 weight  0.11000E+01 volume  0.14062E-01 ppm1      2.958 ppm2      3.249 CV     1
 ASSI {  262}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 4    and name HB  ))
      2.500     0.800     0.800 peak   262 weight  0.11000E+01 volume  0.38209E-02 ppm1      2.880 ppm2      3.414 CV     1
 ASSI {  263}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 4    and name HB  ))
      2.600     0.800     0.800 peak   263 weight  0.11000E+01 volume  0.34621E-02 ppm1      2.775 ppm2      3.415 CV     1
 ASSI {  264}
   (( segid "    " and resid 1    and name HB2 ))
   (( segid "    " and resid 1    and name HA  ))
      2.100     0.600     0.600 peak   264 weight  0.11000E+01 volume  0.14893E-01 ppm1      2.625 ppm2      3.079 CV     1
 OR {  264}
   (( segid "    " and resid 1    and name HB1 ))
   (( segid "    " and resid 1    and name HA  ))
 ASSI {  266}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 12   and name HB1 ))
      1.700     0.400     0.500 peak   266 weight  0.11000E+01 volume  0.17052E-01 ppm1      2.775 ppm2      2.879 CV     1
 ASSI {  267}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 13   and name HA  ))
      2.500     0.800     0.800 peak   267 weight  0.11000E+01 volume  0.66575E-02 ppm1      1.316 ppm2      4.693 CV     1
 ASSI {  268}
   (  segid "    " and resid 15   and name HG2%)
   (( segid "    " and resid 15   and name HA  ))
      2.500     0.800     0.800 peak   268 weight  0.11000E+01 volume  0.62389E-02 ppm1      1.381 ppm2      5.026 CV     1
 ASSI {  272}
   (( segid "    " and resid 8    and name HA2 ))
   (( segid "    " and resid 8    and name HA1 ))
      1.800     0.400     0.400 peak   272 weight  0.11000E+01 volume  0.15559E-01 ppm1      3.840 ppm2      3.959 CV     1
 ASSI {  275}
   (( segid "    " and resid 10   and name HA2 ))
   (( segid "    " and resid 10   and name HA1 ))
      1.900     0.400     0.400 peak   275 weight  0.11000E+01 volume  0.13453E-01 ppm1      3.956 ppm2      4.033 CV     1
 ASSI {  276}
   (( segid "    " and resid 17   and name HG2 ))
   (( segid "    " and resid 17   and name HB2 ))
      2.400     0.700     0.700 peak   276 weight  0.11000E+01 volume  0.64241E-02 ppm1      2.232 ppm2      2.399 CV     1
 OR {  276}
   (( segid "    " and resid 17   and name HG1 ))
   (( segid "    " and resid 17   and name HB2 ))
 ASSI {  278}
   (( segid "    " and resid 17   and name HB1 ))
   (( segid "    " and resid 17   and name HG2 ))
      2.300     0.600     0.600 peak   278 weight  0.11000E+01 volume  0.11088E-01 ppm1      1.993 ppm2      2.230 CV     1
 OR {  278}
   (( segid "    " and resid 17   and name HB1 ))
   (( segid "    " and resid 17   and name HG1 ))
 ASSI {  285}
   (( segid "    " and resid 19   and name HG12))
   (( segid "    " and resid 19   and name HB  ))
      2.700     0.900     0.900 peak   285 weight  0.11000E+01 volume  0.31742E-02 ppm1      1.648 ppm2      2.116 CV     1
 ASSI {  290}
   (( segid "    " and resid 14   and name HB2 ))
   (( segid "    " and resid 14   and name HB1 ))
      1.600     0.300     0.600 peak   290 weight  0.11000E+01 volume  0.21609E-01 ppm1      1.485 ppm2      1.706 CV     1
 ASSI {  291}
   (( segid "    " and resid 5    and name HB2 ))
   (( segid "    " and resid 5    and name HG  ))
      2.000     0.500     0.500 peak   291 weight  0.11000E+01 volume  0.20715E-01 ppm1      1.458 ppm2      1.583 CV     1
 OR {  291}
   (( segid "    " and resid 5    and name HB1 ))
   (( segid "    " and resid 5    and name HG  ))
 ASSI {  294}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HB1 ))
      2.400     0.700     0.700 peak   294 weight  0.11000E+01 volume  0.51388E-02 ppm1      0.919 ppm2      1.709 CV     1
 ASSI {  295}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 19   and name HG12))
      2.500     0.800     0.800 peak   295 weight  0.11000E+01 volume  0.66652E-02 ppm1      0.926 ppm2      1.621 CV     1
 ASSI {  296}
   (  segid "    " and resid 19   and name HD1%)
   (( segid "    " and resid 19   and name HG12))
      2.600     0.800     0.800 peak   296 weight  0.11000E+01 volume  0.44413E-02 ppm1      0.901 ppm2      1.618 CV     1
 ASSI {  298}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HB2 ))
      2.300     0.700     0.700 peak   298 weight  0.11000E+01 volume  0.76963E-02 ppm1      0.951 ppm2      1.485 CV     1
 ASSI {  300}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 5    and name HB1 ))
      2.300     0.600     0.600 peak   300 weight  0.11000E+01 volume  0.12087E-01 ppm1      0.874 ppm2      1.456 CV     1
 OR {  300}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 5    and name HB2 ))
 OR {  300}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 5    and name HB1 ))
 OR {  300}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 5    and name HB2 ))
 ASSI {  301}
   (  segid "    " and resid 19   and name HG2%)
   (( segid "    " and resid 19   and name HG11))
      2.600     0.800     0.800 peak   301 weight  0.11000E+01 volume  0.56658E-02 ppm1      0.927 ppm2      1.237 CV     1
 ASSI {  302}
   (  segid "    " and resid 19   and name HD1%)
   (( segid "    " and resid 19   and name HG11))
      2.600     0.800     0.800 peak   302 weight  0.11000E+01 volume  0.44360E-02 ppm1      0.899 ppm2      1.238 CV     1
 ASSI {  304}
   (  segid "    " and resid 19   and name HD1%)
   (( segid "    " and resid 19   and name HB  ))
      2.300     0.700     0.700 peak   304 weight  0.11000E+01 volume  0.10576E-01 ppm1      0.901 ppm2      2.112 CV     1
 ASSI {  308}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 12   and name HB1 ))
      3.700     1.700     1.700 peak   308 weight  0.11000E+01 volume  0.89543E-03 ppm1      1.315 ppm2      2.881 CV     1
!lowering weight
 ASSI {  309}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 18   and name HB2 ))
      3.300     1.300     1.300 peak   309 weight  0.10000E+01 volume  0.13198E-02 ppm1      1.315 ppm2      2.959 CV     1
 ASSI {  312}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 6    and name HD2 ))
      3.000     1.100     1.100 peak   312 weight  0.11000E+01 volume  0.75977E-03 ppm1      0.877 ppm2      3.684 CV     1
 OR {  312}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 6    and name HD2 ))
 ASSI {  325}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HA  ))
      4.000     2.000     2.000 peak   325 weight  0.11000E+01 volume  0.10531E-02 ppm1      1.807 ppm2      4.347 CV     1
 ASSI {  328}
   (( segid "    " and resid 18   and name HB1 ))
   (( segid "    " and resid 18   and name HA  ))
      3.300     1.400     1.400 peak   328 weight  0.11000E+01 volume  0.72542E-03 ppm1      3.243 ppm2      4.756 CV     1
 ASSI {  329}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 18   and name HA  ))
      3.500     1.500     1.500 peak   329 weight  0.11000E+01 volume  0.10840E-02 ppm1      2.961 ppm2      4.756 CV     1
!lowering weight
 ASSI {  330}
   (( segid "    " and resid 18   and name HB2 ))
   (( segid "    " and resid 13   and name HA  ))
      3.300     1.400     1.400 peak   330 weight  0.10000E+01 volume  0.79966E-03 ppm1      2.957 ppm2      4.696 CV     1
 ASSI {  331}
   (( segid "    " and resid 3    and name HB1 ))
   (( segid "    " and resid 3    and name HA  ))
      2.900     1.000     1.000 peak   331 weight  0.11000E+01 volume  0.19392E-02 ppm1      2.993 ppm2      4.595 CV     1
 ASSI {  332}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 4    and name HA  ))
      3.600     1.600     1.600 peak   332 weight  0.11000E+01 volume  0.15738E-02 ppm1      2.879 ppm2      4.478 CV     1
 ASSI {  333}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 4    and name HA  ))
      3.300     1.400     1.400 peak   333 weight  0.11000E+01 volume  0.12324E-02 ppm1      2.775 ppm2      4.475 CV     1
 ASSI {  334}
   (( segid "    " and resid 4    and name HB  ))
   (( segid "    " and resid 12   and name HA  ))
      3.800     1.800     1.800 peak   334 weight  0.11000E+01 volume  0.10361E-02 ppm1      3.419 ppm2      4.162 CV     1
 ASSI {  336}
   (( segid "    " and resid 7    and name HA1 ))
   (( segid "    " and resid 6    and name HA  ))
      4.300     2.400     1.700 peak   336 weight  0.11000E+01 volume  0.60570E-03 ppm1      3.964 ppm2      4.351 CV     1
 ASSI {  339}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 11   and name HA  ))
      3.800     1.800     1.800 peak   339 weight  0.11000E+01 volume  0.60570E-03 ppm1      3.638 ppm2      4.234 CV     1
!lowering weight
 ASSI {  348}
   (  segid "    " and resid 4    and name HG2%)
   (  segid "    " and resid 13   and name HG2%)
      3.300     1.400     1.400 peak   348 weight  0.10000E+01 volume  0.17769E-02 ppm1      0.591 ppm2      1.317 CV     1
!lowering weight
 ASSI {  349}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 18   and name HB1 ))
      3.800     1.800     1.800 peak   349 weight  0.10000E+01 volume  0.61151E-03 ppm1      1.316 ppm2      3.247 CV     1
 ASSI {  350}
   (  segid "    " and resid 13   and name HG2%)
   (( segid "    " and resid 12   and name HB2 ))
      3.600     1.700     1.700 peak   350 weight  0.11000E+01 volume  0.58022E-03 ppm1      1.316 ppm2      2.775 CV     1
 ASSI {  351}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 12   and name HA  ))
      4.400     2.400     1.600 peak   351 weight  0.11000E+01 volume  0.76476E-03 ppm1      0.591 ppm2      4.159 CV     1
! ASSI {  352}
!   (  segid "    " and resid 4    and name HG2%)
!   (( segid "    " and resid 3    and name HA  ))
!      4.400     2.400     1.600 peak   352 weight  0.11000E+01 volume  0.52243E-03 ppm1      0.590 ppm2      4.594 CV     1
 ASSI {  355}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HA  ))
      3.600     1.600     1.600 peak   355 weight  0.11000E+01 volume  0.12381E-02 ppm1      0.920 ppm2      4.947 CV     1
 ASSI {  356}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HA  ))
      3.900     1.900     1.900 peak   356 weight  0.11000E+01 volume  0.15514E-02 ppm1      0.950 ppm2      4.945 CV     1
 ASSI {  366}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 17   and name HN  ))
      3.700     1.700     1.700 peak   366 weight  0.11000E+01 volume  0.51782E-03 ppm1     10.475 ppm2      8.716 CV     1
 ASSI {  367}
   (( segid "    " and resid 10   and name HN  ))
   (( segid "    " and resid 11   and name HN  ))
      3.800     1.800     1.800 peak   367 weight  0.11000E+01 volume  0.52790E-03 ppm1      8.061 ppm2      8.401 CV     1
! ASSI {  368}
!   (( segid "    " and resid 19   and name HN  ))
!   (( segid "    " and resid 15   and name HN  ))
!      4.300     2.300     1.700 peak   368 weight  0.11000E+01 volume  0.29140E-03 ppm1      8.038 ppm2      8.572 CV     1
! ASSI {  380}
!   (( segid "    " and resid 3    and name HB1 ))
!   (( segid "    " and resid 2    and name HA  ))
!      5.800     4.200     0.200 peak   380 weight  0.11000E+01 volume  0.26387E-03 ppm1      2.994 ppm2      4.353 CV     1
 ASSI {  382}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 6    and name HD2 ))
      3.700     1.700     1.700 peak   382 weight  0.11000E+01 volume  0.84804E-03 ppm1      2.188 ppm2      3.684 CV     1
 ASSI {  383}
   (( segid "    " and resid 6    and name HB1 ))
   (( segid "    " and resid 6    and name HD1 ))
      3.000     1.100     1.100 peak   383 weight  0.11000E+01 volume  0.72142E-02 ppm1      2.192 ppm2      3.626 CV     1
 ASSI {  407}
   (  segid "    " and resid 4    and name HG2%)
   (  segid "    " and resid 5    and name HD2%)
      3.700     1.700     1.700 peak   407 weight  0.11000E+01 volume  0.98863E-03 ppm1      0.590 ppm2      0.879 CV     1
 OR {  407}
   (  segid "    " and resid 4    and name HG2%)
   (  segid "    " and resid 5    and name HD1%)
 ASSI {  408}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 5    and name HB2 ))
      4.600     2.600     1.400 peak   408 weight  0.11000E+01 volume  0.32577E-03 ppm1      0.588 ppm2      1.459 CV     1
 OR {  408}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 5    and name HB1 ))
 ASSI {  410}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 3    and name HB1 ))
      4.900     3.000     1.100 peak   410 weight  0.11000E+01 volume  0.12364E-03 ppm1      0.591 ppm2      2.991 CV     1
 ASSI {  418}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HG  ))
      2.900     1.100     1.100 peak   418 weight  0.11000E+01 volume  0.19174E-02 ppm1      0.950 ppm2      1.380 CV     1
 ASSI {  424}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 19   and name HB  ))
      5.000     3.100     1.000 peak   424 weight  0.11000E+01 volume  0.18640E-03 ppm1      6.800 ppm2      2.118 CV     1
 ASSI {  427}
   (  segid "    " and resid 3    and name HD% )
   (  segid "    " and resid 2    and name HG2%)
      4.600     2.700     1.400 peak   427 weight  0.11000E+01 volume  0.30012E-03 ppm1      7.267 ppm2      1.477 CV     1
 ASSI {  430}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 2    and name HA  ))
      4.800     2.800     1.200 peak   430 weight  0.11000E+01 volume  0.28678E-03 ppm1      7.266 ppm2      4.353 CV     1
 ASSI {  433}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HA  ))
      4.800     2.900     1.200 peak   433 weight  0.11000E+01 volume  0.26353E-03 ppm1      8.033 ppm2      4.756 CV     1
 ASSI {  435}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 15   and name HA  ))
      4.300     2.300     1.700 peak   435 weight  0.11000E+01 volume  0.27276E-03 ppm1      8.719 ppm2      5.026 CV     1
 ASSI {  436}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 4    and name HA  ))
      4.000     2.000     2.000 peak   436 weight  0.11000E+01 volume  0.37229E-03 ppm1      8.708 ppm2      4.476 CV     1
 ASSI {  437}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 11   and name HA  ))
      4.800     2.900     1.200 peak   437 weight  0.11000E+01 volume  0.15100E-03 ppm1      8.795 ppm2      4.240 CV     1
 ASSI {  438}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 13   and name HB  ))
      3.700     1.700     1.700 peak   438 weight  0.11000E+01 volume  0.48088E-03 ppm1      8.176 ppm2      3.902 CV     1
! ASSI {  439}
!   (( segid "    " and resid 14   and name HN  ))
!   (( segid "    " and resid 19   and name HA  ))
!      4.600     2.700     1.400 peak   439 weight  0.11000E+01 volume  0.30337E-03 ppm1      8.103 ppm2      3.902 CV     1
 ASSI {  440}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      4.800     2.800     1.200 peak   440 weight  0.11000E+01 volume  0.46754E-03 ppm1      8.267 ppm2      3.251 CV     1
 ASSI {  441}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      4.400     2.400     1.600 peak   441 weight  0.11000E+01 volume  0.33056E-03 ppm1      8.269 ppm2      2.960 CV     1
 ASSI {  442}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HG1 ))
      4.800     2.900     1.200 peak   442 weight  0.11000E+01 volume  0.30389E-03 ppm1      8.317 ppm2      2.230 CV     1
 OR {  442}
   (( segid "    " and resid 18   and name HN  ))
   (( segid "    " and resid 17   and name HG2 ))
 ASSI {  444}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HB1 ))
      4.700     2.800     1.300 peak   444 weight  0.11000E+01 volume  0.49592E-03 ppm1      8.570 ppm2      1.708 CV     1
 ASSI {  447}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HG12))
      3.900     1.900     1.900 peak   447 weight  0.11000E+01 volume  0.29037E-03 ppm1      8.274 ppm2      1.625 CV     1
 ASSI {  452}
   (( segid "    " and resid 14   and name HN  ))
   (  segid "    " and resid 13   and name HG2%)
      4.600     2.700     1.400 peak   452 weight  0.11000E+01 volume  0.34646E-03 ppm1      8.104 ppm2      1.316 CV     1
 ASSI {  454}
   (( segid "    " and resid 12   and name HN  ))
   (  segid "    " and resid 4    and name HG2%)
      4.500     2.500     1.500 peak   454 weight  0.11000E+01 volume  0.44924E-03 ppm1      8.710 ppm2      0.591 CV     1
!lowering weight
 ASSI {  455}
   (( segid "    " and resid 13   and name HN  ))
   (  segid "    " and resid 19   and name HG2%)
      4.500     2.500     1.500 peak   455 weight  0.10000E+01 volume  0.31774E-03 ppm1      8.179 ppm2      0.915 CV     1
 ASSI {  456}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 14   and name HB2 ))
      4.800     2.900     1.200 peak   456 weight  0.11000E+01 volume  0.37588E-03 ppm1      8.171 ppm2      1.467 CV     1
 ASSI {  457}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      4.300     2.300     1.700 peak   457 weight  0.11000E+01 volume  0.39742E-03 ppm1      8.575 ppm2      2.956 CV     1
 ASSI {  458}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 15   and name HB  ))
      4.000     2.000     2.000 peak   458 weight  0.11000E+01 volume  0.42171E-03 ppm1      8.572 ppm2      3.678 CV     1
 ASSI {  459}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 9    and name HA2 ))
      4.100     2.100     1.900 peak   459 weight  0.11000E+01 volume  0.33877E-03 ppm1      8.395 ppm2      3.886 CV     1
 ASSI {  460}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 4    and name HB  ))
      3.700     1.700     1.700 peak   460 weight  0.11000E+01 volume  0.46224E-03 ppm1      8.198 ppm2      3.415 CV     1
 ASSI {  461}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 15   and name HN  ))
      3.700     1.700     1.700 peak   461 weight  0.11000E+01 volume  0.33655E-03 ppm1      8.268 ppm2      8.572 CV     1
! ASSI {  462}
!   (( segid "    " and resid 13   and name HN  ))
!   (( segid "    " and resid 12   and name HN  ))
!      5.200     3.300     0.800 peak   462 weight  0.11000E+01 volume  0.13202E-03 ppm1      8.170 ppm2      8.710 CV     1
 ASSI {  466}
   (( segid "    " and resid 16   and name HN  ))
   (( segid "    " and resid 20   and name HA  ))
      4.700     2.800     1.300 peak   466 weight  0.11000E+01 volume  0.14707E-03 ppm1     10.473 ppm2      6.805 CV     1
 ASSI {  469}
   (( segid "    " and resid 16   and name HB1 ))
   (( segid "    " and resid 17   and name HA  ))
      5.000     3.100     1.000 peak   469 weight  0.11000E+01 volume  0.28935E-03 ppm1      5.631 ppm2      4.246 CV     1
 ASSI {  470}
   (( segid "    " and resid 16   and name HB1 ))
   (( segid "    " and resid 15   and name HB  ))
      3.900     1.900     1.900 peak   470 weight  0.11000E+01 volume  0.39383E-03 ppm1      5.631 ppm2      3.676 CV     1
! ASSI {  471}
!   (( segid "    " and resid 16   and name HB1 ))
!   (( segid "    " and resid 17   and name HB2 ))
!      5.300     3.500     0.700 peak   471 weight  0.11000E+01 volume  0.26660E-03 ppm1      5.629 ppm2      2.399 CV     1
! ASSI {  472}
!   (( segid "    " and resid 16   and name HB1 ))
!   (  segid "    " and resid 15   and name HG2%)
!      6.000     4.500     0.000 peak   472 weight  0.11000E+01 volume  0.00000E+00 ppm1      5.631 ppm2      1.378 CV     1
! ASSI {  490}
!   (  segid "    " and resid 3    and name HD% )
!   (( segid "    " and resid 17   and name HB2 ))
!      4.400     2.400     1.600 peak   490 weight  0.11000E+01 volume  0.24574E-03 ppm1      7.268 ppm2      2.402 CV     1
 ASSI {  491}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 17   and name HG2 ))
      4.900     2.900     1.100 peak   491 weight  0.11000E+01 volume  0.16331E-03 ppm1      7.266 ppm2      2.227 CV     1
 OR {  491}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 17   and name HG1 ))
 ASSI {  492}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HG1 ))
      4.500     2.600     1.500 peak   492 weight  0.11000E+01 volume  0.28576E-03 ppm1      8.791 ppm2      1.807 CV     1
 ASSI {  494}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 14   and name HB1 ))
      4.600     2.600     1.400 peak   494 weight  0.11000E+01 volume  0.18999E-03 ppm1      8.397 ppm2      1.710 CV     1
 ASSI {  495}
   (( segid "    " and resid 20   and name HN  ))
   (( segid "    " and resid 19   and name HG11))
      4.700     2.700     1.300 peak   495 weight  0.11000E+01 volume  0.24985E-03 ppm1      8.266 ppm2      1.238 CV     1
! ASSI {  496}
!   (( segid "    " and resid 18   and name HN  ))
!   (  segid "    " and resid 19   and name HG2%)
!     5.500     3.800     0.500 peak   496 weight  0.11000E+01 volume  0.14125E-03 ppm1      8.326 ppm2      0.904 CV     1
!lowering weight
 ASSI {  497}
   (( segid "    " and resid 19   and name HN  ))
   (  segid "    " and resid 13   and name HG2%)
      4.900     3.000     1.100 peak   497 weight  0.10000E+01 volume  0.33535E-03 ppm1      8.033 ppm2      1.314 CV     1
 ASSI {  498}
   (( segid "    " and resid 13   and name HN  ))
   (( segid "    " and resid 17   and name HB2 ))
      4.500     2.500     2.500 peak   498 weight  0.11000E+01 volume  0.25207E-03 ppm1      8.175 ppm2      2.403 CV     1
 ASSI {  502}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 6    and name HA  ))
      4.600     2.600     1.400 peak   502 weight  0.11000E+01 volume  0.22676E-03 ppm1      8.201 ppm2      4.350 CV     1
! ASSI {  509}
!   (( segid "    " and resid 17   and name HN  ))
!   (( segid "    " and resid 16   and name HB2 ))
!      4.700     2.800     1.300 peak   509 weight  0.11000E+01 volume  0.12039E-03 ppm1      8.718 ppm2      5.235 CV     1
 ASSI {  510}
   (( segid "    " and resid 17   and name HN  ))
   (( segid "    " and resid 16   and name HB1 ))
      4.300     2.300     1.700 peak   510 weight  0.11000E+01 volume  0.32817E-03 ppm1      8.721 ppm2      5.633 CV     1
! ASSI {  516}
!   (( segid "    " and resid 19   and name HN  ))
!   (( segid "    " and resid 13   and name HA  ))
!      5.500     3.800     0.500 peak   516 weight  0.11000E+01 volume  0.72164E-04 ppm1      8.030 ppm2      4.694 CV     1
! ASSI {  517}
!   (( segid "    " and resid 10   and name HN  ))
!   (( segid "    " and resid 6    and name HG2 ))
!      4.600     2.600     1.400 peak   517 weight  0.11000E+01 volume  0.23975E-03 ppm1      8.063 ppm2      1.929 CV     1
 ASSI {  518}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 6    and name HA  ))
      4.300     2.300     1.700 peak   518 weight  0.11000E+01 volume  0.41863E-03 ppm1      3.635 ppm2      4.350 CV     1
 ASSI {  519}
   (( segid "    " and resid 6    and name HD2 ))
   (( segid "    " and resid 11   and name HA  ))
      3.900     1.900     1.900 peak   519 weight  0.11000E+01 volume  0.45574E-03 ppm1      3.689 ppm2      4.235 CV     1
 ASSI {  520}
   (( segid "    " and resid 6    and name HD2 ))
   (( segid "    " and resid 12   and name HA  ))
      4.400     2.400     1.600 peak   520 weight  0.11000E+01 volume  0.25959E-03 ppm1      3.685 ppm2      4.153 CV     1
 ASSI {  521}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 12   and name HA  ))
      4.600     2.700     1.400 peak   521 weight  0.11000E+01 volume  0.29379E-03 ppm1      3.639 ppm2      4.158 CV     1
 ASSI {  524}
   (( segid "    " and resid 3    and name HB2 ))
   (( segid "    " and resid 2    and name HA  ))
      5.000     3.200     1.000 peak   524 weight  0.11000E+01 volume  0.40204E-03 ppm1      3.138 ppm2      4.354 CV     1
 ASSI {    8}
   (( segid "    " and resid 7    and name HN  ))
   (( segid "    " and resid 6    and name HB1 ))
      4.300     2.300     1.700 peak     8 weight  0.11000E+01 volume  0.83664E-03 ppm1      8.792 ppm2      2.187 CV     1
 ASSI {   22}
   (( segid "    " and resid 12   and name HN  ))
   (( segid "    " and resid 11   and name HB  ))
      2.700     0.900     0.900 peak    22 weight  0.11000E+01 volume  0.14559E-02 ppm1      8.711 ppm2      2.083 CV     1
 ASSI {   28}
   (( segid "    " and resid 3    and name HN  ))
   (( segid "    " and resid 3    and name HB2 ))
      2.400     0.700     0.700 peak    28 weight  0.11000E+01 volume  0.44872E-02 ppm1      8.657 ppm2      3.142 CV     1
 ASSI {   31}
   (( segid "    " and resid 15   and name HN  ))
   (( segid "    " and resid 14   and name HA  ))
      2.500     0.800     0.800 peak    31 weight  0.11000E+01 volume  0.30472E-02 ppm1      8.573 ppm2      4.944 CV     1
 ASSI {   99}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 14   and name HG  ))
      3.000     1.100     1.100 peak    99 weight  0.11000E+01 volume  0.13604E-02 ppm1      8.102 ppm2      0.916 CV     1
 ASSI {  108}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HB1 ))
      2.500     0.800     0.800 peak   108 weight  0.11000E+01 volume  0.40002E-02 ppm1      8.033 ppm2      3.250 CV     1
 ASSI {  109}
   (( segid "    " and resid 19   and name HN  ))
   (( segid "    " and resid 18   and name HB2 ))
      2.000     0.500     0.500 peak   109 weight  0.11000E+01 volume  0.38405E-02 ppm1      8.033 ppm2      2.958 CV     1
 ASSI {  143}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 12   and name HN  ))
      4.600     2.600     1.400 peak   143 weight  0.11000E+01 volume  0.68673E-03 ppm1      8.399 ppm2      8.705 CV     1
 ASSI {  148}
   (  segid "    " and resid 3    and name HD% )
   (( segid "    " and resid 3    and name HN  ))
      3.400     1.400     1.400 peak   148 weight  0.11000E+01 volume  0.75122E-03 ppm1      7.267 ppm2      8.660 CV     1
 ASSI {  153}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 20   and name HN  ))
      2.400     0.700     0.700 peak   153 weight  0.11000E+01 volume  0.20228E-02 ppm1      6.807 ppm2      8.266 CV     1
 ASSI {  158}
   (( segid "    " and resid 16   and name HB1 ))
   (( segid "    " and resid 16   and name HB2 ))
      1.600     0.300     0.600 peak   158 weight  0.11000E+01 volume  0.41236E-01 ppm1      5.631 ppm2      5.237 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  0.11000E+01 volume  0.79056E-02 ppm1      3.416 ppm2      4.476 CV     1
 ASSI {  233}
   (( segid "    " and resid 17   and name HB1 ))
   (( segid "    " and resid 17   and name HB2 ))
      2.000     0.500     0.500 peak   233 weight  0.11000E+01 volume  0.45984E-02 ppm1      1.991 ppm2      2.400 CV     1
 ASSI {  238}
   (( segid "    " and resid 6    and name HG1 ))
   (( segid "    " and resid 6    and name HD1 ))
      2.600     0.800     0.800 peak   238 weight  0.11000E+01 volume  0.24036E-02 ppm1      1.811 ppm2      3.636 CV     1
 ASSI {  257}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 4    and name HB  ))
      2.200     0.600     0.600 peak   257 weight  0.11000E+01 volume  0.88995E-02 ppm1      0.590 ppm2      3.415 CV     1
 ASSI {  294}
   (  segid "    " and resid 14   and name HD1%)
   (( segid "    " and resid 14   and name HB1 ))
      2.500     0.800     0.800 peak   294 weight  0.11000E+01 volume  0.61129E-02 ppm1      0.919 ppm2      1.709 CV     1
 ASSI {  298}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HB2 ))
      2.300     0.700     0.700 peak   298 weight  0.11000E+01 volume  0.91548E-02 ppm1      0.951 ppm2      1.485 CV     1
 ASSI {  311}
   (  segid "    " and resid 5    and name HD1%)
   (( segid "    " and resid 6    and name HD1 ))
      2.700     0.900     0.900 peak   311 weight  0.11000E+01 volume  0.13226E-02 ppm1      0.879 ppm2      3.634 CV     1
 OR {  311}
   (  segid "    " and resid 5    and name HD2%)
   (( segid "    " and resid 6    and name HD1 ))
 ASSI {  320}
   (( segid "    " and resid 14   and name HG  ))
   (( segid "    " and resid 13   and name HB  ))
      4.600     2.600     1.400 peak   320 weight  0.11000E+01 volume  0.68328E-03 ppm1      1.374 ppm2      3.906 CV     1
 ASSI {  377}
   (( segid "    " and resid 12   and name HB2 ))
   (( segid "    " and resid 11   and name HA  ))
      3.300     1.300     1.300 peak   377 weight  0.11000E+01 volume  0.44752E-03 ppm1      2.773 ppm2      4.233 CV     1
 ASSI {  378}
   (( segid "    " and resid 12   and name HB1 ))
   (( segid "    " and resid 11   and name HA  ))
      3.200     1.300     1.300 peak   378 weight  0.11000E+01 volume  0.51200E-03 ppm1      2.879 ppm2      4.234 CV     1
 ASSI {  411}
   (  segid "    " and resid 4    and name HG2%)
   (( segid "    " and resid 3    and name HB2 ))
      3.300     1.300     1.300 peak   411 weight  0.11000E+01 volume  0.45789E-03 ppm1      0.589 ppm2      3.143 CV     1
 ASSI {  418}
   (  segid "    " and resid 14   and name HD2%)
   (( segid "    " and resid 14   and name HG  ))
      2.900     1.100     1.100 peak   418 weight  0.11000E+01 volume  0.22807E-02 ppm1      0.950 ppm2      1.380 CV     1
 ASSI {  423}
   (( segid "    " and resid 20   and name HA  ))
   (( segid "    " and resid 19   and name HA  ))
      4.400     2.400     1.600 peak   423 weight  0.11000E+01 volume  0.41761E-03 ppm1      6.804 ppm2      3.897 CV     1
 ASSI {  425}
   (( segid "    " and resid 20   and name HA  ))
   (  segid "    " and resid 15   and name HG2%)
      3.100     1.200     1.200 peak   425 weight  0.11000E+01 volume  0.58565E-03 ppm1      6.799 ppm2      1.381 CV     1
 ASSI {  463}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 3    and name HN  ))
      4.800     2.900     1.200 peak   463 weight  0.11000E+01 volume  0.31651E-03 ppm1      8.166 ppm2      8.659 CV     1
 ASSI {  499}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 11   and name HB  ))
      3.900     1.900     1.900 peak   499 weight  0.11000E+01 volume  0.16761E-03 ppm1      8.108 ppm2      2.082 CV     1
 ASSI {  501}
   (( segid "    " and resid 4    and name HN  ))
   (( segid "    " and resid 2    and name HA  ))
      3.700     1.700     1.700 peak   501 weight  0.11000E+01 volume  0.20810E-03 ppm1      8.163 ppm2      4.356 CV     1
 ASSI {  508}
   (( segid "    " and resid 5    and name HN  ))
   (( segid "    " and resid 6    and name HD2 ))
      3.700     1.700     1.700 peak   508 weight  0.11000E+01 volume  0.36880E-03 ppm1      8.200 ppm2      3.689 CV     1
 ASSI {  514}
   (( segid "    " and resid 11   and name HN  ))
   (( segid "    " and resid 9    and name HA1 ))
      3.700     1.700     1.700 peak   514 weight  0.11000E+01 volume  0.21278E-03 ppm1      8.403 ppm2      4.138 CV     1
 ASSI {  525}
   (( segid "    " and resid 6    and name HD1 ))
   (( segid "    " and resid 6    and name HD2 ))
      1.600     0.300     0.600 peak   525 weight  0.11000E+01 volume  0.15875E-01 ppm1      3.639 ppm2      3.685 CV     1
 ASSI {  526}
   (( segid "    " and resid 14   and name HN  ))
   (( segid "    " and resid 13   and name HN  ))
      2.600     0.800     0.800 peak   526 weight  0.11000E+01 volume  0.33222E-02 ppm1      8.106 ppm2      8.176 CV     1


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    CYS   1          HT1       CYS   1   4.153   6.784  -2.407
    2   2H    CYS   1          HT2       CYS   1   4.114   5.586  -1.209
    3   3H    CYS   1          HT3       CYS   1   3.796   7.197  -0.799
    4    HA   CYS   1           HA       CYS   1   1.710   6.292  -0.854
    5   1HB   CYS   1          HB2       CYS   1   1.808   8.302  -2.214
    6   2HB   CYS   1          HB1       CYS   1   2.285   7.360  -3.623
    7   1HN   ABA   2          HN        ABU   2   0.713   3.356  -2.503
    8    HA   ABA   2           HA       ABU   2  -1.044   4.167  -1.324
    9   2HB   ABA   2          HB        ABU   2  -0.645   6.853  -0.800
   10   1HG   ABA   2          HG21      ABU   2  -2.565   7.038  -1.939
   11   2HG   ABA   2          HG22      ABU   2  -2.487   5.279  -2.038
   12   3HG   ABA   2          HG23      ABU   2  -1.901   6.265  -3.379
   13    H    PHE   3           HN       PHE   3  -1.658   4.485   0.777
   14    HA   PHE   3           HA       PHE   3  -0.136   5.615   2.819
   15   1HB   PHE   3          HB2       PHE   3  -2.571   5.072   2.941
   16   2HB   PHE   3          HB1       PHE   3  -2.144   3.372   3.105
   17    HD1  PHE   3           HD1      PHE   3  -2.452   2.613   5.240
   18    HD2  PHE   3           HD2      PHE   3  -0.937   6.545   4.662
   19    HE1  PHE   3           HE1      PHE   3  -2.266   2.897   7.678
   20    HE2  PHE   3           HE2      PHE   3  -0.749   6.840   7.095
   21    HZ   PHE   3           HZ       PHE   3  -1.416   5.013   8.608
   22   1HN   ABA   4          HN        ABU   4   1.854   5.040   3.236
   23    HA   ABA   4           HA       ABU   4   2.785   2.321   3.010
   24   2HB   ABA   4          HB        ABU   4   2.175   1.941   5.212
   25   1HG   ABA   4          HG21      ABU   4   1.211   4.041   5.791
   26   2HG   ABA   4          HG22      ABU   4   2.784   4.838   5.773
   27   3HG   ABA   4          HG23      ABU   4   2.407   3.658   7.029
   28    H    LEU   5           HN       LEU   5   4.877   3.743   5.126
   29    HA   LEU   5           HA       LEU   5   5.910   5.825   3.543
   30   1HB   LEU   5          HB2       LEU   5   7.745   5.965   5.112
   31   2HB   LEU   5          HB1       LEU   5   6.201   5.843   5.924
   32    HG   LEU   5           HG       LEU   5   6.883   3.269   6.037
   33   1HD1  LEU   5          HD11      LEU   5   8.948   3.384   4.859
   34   2HD1  LEU   5          HD12      LEU   5   9.333   3.162   6.566
   35   3HD1  LEU   5          HD13      LEU   5   9.493   4.754   5.826
   36   1HD2  LEU   5          HD21      LEU   5   6.933   3.700   8.222
   37   2HD2  LEU   5          HD22      LEU   5   6.757   5.402   7.793
   38   3HD2  LEU   5          HD23      LEU   5   8.361   4.721   8.066
   39    HA   PRO   6           HA       PRO   6   9.441   2.670   2.286
   40   1HB   PRO   6          HB2       PRO   6   7.785   0.295   1.693
   41   2HB   PRO   6          HB1       PRO   6   9.371   0.397   2.463
   42   1HG   PRO   6          HG2       PRO   6   7.182  -0.177   3.880
   43   2HG   PRO   6          HG1       PRO   6   8.473   0.840   4.549
   44   1HD   PRO   6          HD2       PRO   6   5.828   1.646   3.403
   45   2HD   PRO   6          HD1       PRO   6   6.668   2.271   4.838
   46    H    GLY   7           HN       GLY   7  10.032   2.206   0.122
   47   1HA   GLY   7          HA2       GLY   7   7.894   2.729  -1.858
   48   2HA   GLY   7          HA1       GLY   7   9.492   3.449  -1.991
   49    H    GLY   8           HN       GLY   8   7.577   0.618  -2.470
   50   1HA   GLY   8          HA2       GLY   8   9.289  -0.461  -4.412
   51   2HA   GLY   8          HA1       GLY   8   9.598  -1.286  -2.891
   52    H    GLY   9           HN       GLY   9   8.837  -3.253  -3.759
   53   1HA   GLY   9          HA2       GLY   9   6.022  -3.382  -4.538
   54   2HA   GLY   9          HA1       GLY   9   7.187  -4.698  -4.616
   55    H    GLY  10           HN       GLY  10   8.165  -4.376  -1.942
   56   1HA   GLY  10          HA2       GLY  10   5.867  -5.489  -0.477
   57   2HA   GLY  10          HA1       GLY  10   7.560  -5.715  -0.043
   58    H    VAL  11           HN       VAL  11   4.850  -3.524  -0.008
   59    HA   VAL  11           HA       VAL  11   6.336  -1.765   1.834
   60    HB   VAL  11           HB       VAL  11   4.940   0.111   0.993
   61   1HG1  VAL  11          HG11      VAL  11   6.712   0.555  -0.262
   62   2HG1  VAL  11          HG12      VAL  11   6.094  -0.506  -1.529
   63   3HG1  VAL  11          HG13      VAL  11   7.142  -1.156  -0.269
   64   1HG2  VAL  11          HG21      VAL  11   3.899  -0.276  -1.305
   65   2HG2  VAL  11          HG22      VAL  11   3.029  -0.917   0.089
   66   3HG2  VAL  11          HG23      VAL  11   3.982  -1.998  -0.928
   67    H    CYS  12           HN       CYS  12   5.066  -0.463   3.172
   68    HA   CYS  12           HA       CYS  12   3.185  -1.828   4.757
   69   1HB   CYS  12          HB2       CYS  12   4.350  -0.221   5.893
   70   2HB   CYS  12          HB1       CYS  12   4.385   0.875   4.531
   71   1HN   ABA  13          HN        ABU  13   0.980  -1.810   4.696
   72    HA   ABA  13           HA       ABU  13  -0.513   0.065   3.119
   73   2HB   ABA  13          HB        ABU  13  -1.841  -2.489   3.810
   74   1HG   ABA  13          HG21      ABU  13  -0.461  -0.825   5.854
   75   2HG   ABA  13          HG22      ABU  13  -0.764  -2.563   5.823
   76   3HG   ABA  13          HG23      ABU  13  -2.067  -1.449   6.232
   77    H    LEU  14           HN       LEU  14   0.629  -3.239   2.682
   78    HA   LEU  14           HA       LEU  14   0.574  -2.946  -0.125
   79   1HB   LEU  14          HB2       LEU  14   2.290  -4.239   0.900
   80   2HB   LEU  14          HB1       LEU  14   1.120  -5.266   1.707
   81    HG   LEU  14           HG       LEU  14   0.410  -6.117  -0.486
   82   1HD1  LEU  14          HD11      LEU  14   1.163  -4.153  -1.803
   83   2HD1  LEU  14          HD12      LEU  14   1.698  -5.698  -2.462
   84   3HD1  LEU  14          HD13      LEU  14   2.828  -4.686  -1.564
   85   1HD2  LEU  14          HD21      LEU  14   2.489  -6.897   1.047
   86   2HD2  LEU  14          HD22      LEU  14   3.297  -6.664  -0.505
   87   3HD2  LEU  14          HD23      LEU  14   1.930  -7.771  -0.378
   88   1HN   ABA  15          HN        ABU  15  -1.515  -2.600  -0.786
   89    HA   ABA  15           HA       ABU  15  -3.233  -4.994  -0.772
   90   2HB   ABA  15          HB        ABU  15  -4.164  -4.019  -2.924
   91   1HG   ABA  15          HG21      ABU  15  -1.332  -4.990  -2.684
   92   2HG   ABA  15          HG22      ABU  15  -2.139  -4.790  -4.240
   93   3HG   ABA  15          HG23      ABU  15  -2.784  -5.920  -3.048
   94   1HN   DHA  16          HN        DHA  16  -5.505  -4.621  -0.951
   95   2HB   DHA  16          HB1       DHA  16  -7.594  -3.397  -1.927
   96   3HB   DHA  16          HB2       DHA  16  -8.527  -2.433  -0.624
   97    H    GLU  17           HN       GLU  17  -5.301  -3.764   1.867
   98    HA   GLU  17           HA       GLU  17  -6.845  -2.515   3.845
   99   1HB   GLU  17          HB2       GLU  17  -5.157  -4.370   4.155
  100   2HB   GLU  17          HB1       GLU  17  -3.903  -3.144   4.047
  101   1HG   GLU  17          HG2       GLU  17  -4.309  -3.608   6.348
  102   2HG   GLU  17          HG1       GLU  17  -4.934  -1.998   5.994
  103    H    CYS  18           HN       CYS  18  -4.182  -1.346   1.879
  104    HA   CYS  18           HA       CYS  18  -4.684   1.326   2.958
  105   1HB   CYS  18          HB2       CYS  18  -1.897   0.431   2.380
  106   2HB   CYS  18          HB1       CYS  18  -2.407   1.888   3.195
  107    H    ILE  19           HN       ILE  19  -2.083   0.276   0.809
  108    HA   ILE  19           HA       ILE  19  -2.363   2.466  -0.780
  109    HB   ILE  19           HB       ILE  19  -0.774   1.537  -2.310
  110   1HG1  ILE  19          HG12      ILE  19  -1.179  -1.110  -0.916
  111   2HG1  ILE  19          HG11      ILE  19  -1.767  -0.716  -2.528
  112   1HG2  ILE  19          HG21      ILE  19  -0.177   2.205   0.097
  113   2HG2  ILE  19          HG22      ILE  19   1.021   1.341  -0.869
  114   3HG2  ILE  19          HG23      ILE  19   0.077   0.478   0.344
  115   1HD1  ILE  19          HD11      ILE  19   0.702  -1.823  -1.819
  116   2HD1  ILE  19          HD12      ILE  19   1.036  -0.180  -2.367
  117   3HD1  ILE  19          HD13      ILE  19   0.170  -1.301  -3.418
  118   1HN   TEE  20          HN        TEA  20  -3.815  -0.634  -1.144
  119    HB2  TEE  20           HB2      TEA  20  -5.316  -2.554  -2.569
  120    HA   TEE  20           HA       TEA  20  -5.278  -1.410  -2.497
  Start of MODEL    2
    1   1H    CYS   1          HT1       CYS   1   3.922   7.790  -0.058
    2   2H    CYS   1          HT2       CYS   1   3.220   9.308  -0.323
    3   3H    CYS   1          HT3       CYS   1   4.057   8.529  -1.580
    4    HA   CYS   1           HA       CYS   1   1.589   7.515  -0.303
    5   1HB   CYS   1          HB2       CYS   1   1.131   9.564  -1.525
    6   2HB   CYS   1          HB1       CYS   1   2.000   8.957  -2.931
    7   1HN   ABA   2          HN        ABU   2   1.760   4.568  -2.217
    8    HA   ABA   2           HA       ABU   2  -0.259   4.664  -1.199
    9   2HB   ABA   2          HB        ABU   2  -0.828   7.268  -0.475
   10   1HG   ABA   2          HG21      ABU   2  -1.401   5.877  -3.089
   11   2HG   ABA   2          HG22      ABU   2  -2.291   7.250  -2.435
   12   3HG   ABA   2          HG23      ABU   2  -2.321   5.700  -1.596
   13    H    PHE   3           HN       PHE   3  -1.157   4.700   0.889
   14    HA   PHE   3           HA       PHE   3   0.139   5.912   3.116
   15   1HB   PHE   3          HB2       PHE   3  -2.251   5.257   3.116
   16   2HB   PHE   3          HB1       PHE   3  -1.772   3.564   3.062
   17    HD1  PHE   3           HD1      PHE   3  -2.328   2.588   5.065
   18    HD2  PHE   3           HD2      PHE   3  -0.531   6.442   5.085
   19    HE1  PHE   3           HE1      PHE   3  -2.243   2.531   7.523
   20    HE2  PHE   3           HE2      PHE   3  -0.443   6.394   7.541
   21    HZ   PHE   3           HZ       PHE   3  -1.299   4.435   8.764
   22   1HN   ABA   4          HN        ABU   4   2.180   5.392   3.584
   23    HA   ABA   4           HA       ABU   4   3.164   2.658   3.279
   24   2HB   ABA   4          HB        ABU   4   4.042   2.744   5.695
   25   1HG   ABA   4          HG21      ABU   4   2.020   4.955   5.793
   26   2HG   ABA   4          HG22      ABU   4   3.672   4.927   6.410
   27   3HG   ABA   4          HG23      ABU   4   2.411   4.005   7.229
   28    H    LEU   5           HN       LEU   5   5.514   2.555   3.717
   29    HA   LEU   5           HA       LEU   5   6.845   4.517   2.327
   30   1HB   LEU   5          HB2       LEU   5   8.322   5.525   4.028
   31   2HB   LEU   5          HB1       LEU   5   6.646   6.006   4.167
   32    HG   LEU   5           HG       LEU   5   6.687   3.980   5.947
   33   1HD1  LEU   5          HD11      LEU   5   8.929   4.718   7.229
   34   2HD1  LEU   5          HD12      LEU   5   9.483   4.834   5.560
   35   3HD1  LEU   5          HD13      LEU   5   8.831   3.314   6.169
   36   1HD2  LEU   5          HD21      LEU   5   7.187   6.910   6.174
   37   2HD2  LEU   5          HD22      LEU   5   7.273   5.903   7.620
   38   3HD2  LEU   5          HD23      LEU   5   5.784   5.961   6.673
   39    HA   PRO   6           HA       PRO   6   9.995   1.284   3.679
   40   1HB   PRO   6          HB2       PRO   6   9.497  -0.536   5.554
   41   2HB   PRO   6          HB1       PRO   6   9.809   1.145   5.996
   42   1HG   PRO   6          HG2       PRO   6   7.257  -0.362   5.963
   43   2HG   PRO   6          HG1       PRO   6   7.757   0.983   7.000
   44   1HD   PRO   6          HD2       PRO   6   6.145   1.102   4.651
   45   2HD   PRO   6          HD1       PRO   6   6.730   2.457   5.629
   46    H    GLY   7           HN       GLY   7  10.049  -1.448   4.043
   47   1HA   GLY   7          HA2       GLY   7   8.379  -2.373   1.793
   48   2HA   GLY   7          HA1       GLY   7   9.980  -2.994   2.172
   49    H    GLY   8           HN       GLY   8  10.250  -4.369   3.969
   50   1HA   GLY   8          HA2       GLY   8   9.643  -6.090   5.377
   51   2HA   GLY   8          HA1       GLY   8   8.130  -5.230   5.643
   52    H    GLY   9           HN       GLY   9   9.371  -6.344   2.569
   53   1HA   GLY   9          HA2       GLY   9   8.484  -8.547   1.667
   54   2HA   GLY   9          HA1       GLY   9   6.939  -7.983   2.286
   55    H    GLY  10           HN       GLY  10   6.099  -5.986   1.429
   56   1HA   GLY  10          HA2       GLY  10   7.155  -5.332  -1.246
   57   2HA   GLY  10          HA1       GLY  10   5.422  -5.406  -0.931
   58    H    VAL  11           HN       VAL  11   4.599  -3.980   0.756
   59    HA   VAL  11           HA       VAL  11   6.195  -1.691   1.532
   60    HB   VAL  11           HB       VAL  11   4.411  -0.040   0.828
   61   1HG1  VAL  11          HG11      VAL  11   6.573  -0.226  -0.350
   62   2HG1  VAL  11          HG12      VAL  11   5.259   0.258  -1.425
   63   3HG1  VAL  11          HG13      VAL  11   5.855  -1.402  -1.455
   64   1HG2  VAL  11          HG21      VAL  11   2.526  -0.821  -0.047
   65   2HG2  VAL  11          HG22      VAL  11   3.188  -2.453  -0.146
   66   3HG2  VAL  11          HG23      VAL  11   3.430  -1.320  -1.477
   67    H    CYS  12           HN       CYS  12   4.807  -0.174   2.738
   68    HA   CYS  12           HA       CYS  12   3.243  -1.518   4.753
   69   1HB   CYS  12          HB2       CYS  12   4.524   0.242   5.552
   70   2HB   CYS  12          HB1       CYS  12   4.235   1.230   4.139
   71   1HN   ABA  13          HN        ABU  13   1.033  -1.689   4.689
   72    HA   ABA  13           HA       ABU  13  -0.593   0.086   3.128
   73   2HB   ABA  13          HB        ABU  13  -1.491  -2.621   4.109
   74   1HG   ABA  13          HG21      ABU  13  -1.056  -0.107   5.691
   75   2HG   ABA  13          HG22      ABU  13  -0.568  -1.756   6.076
   76   3HG   ABA  13          HG23      ABU  13  -2.267  -1.297   6.170
   77    H    LEU  14           HN       LEU  14   0.693  -3.179   2.693
   78    HA   LEU  14           HA       LEU  14   0.600  -2.901  -0.123
   79   1HB   LEU  14          HB2       LEU  14   2.400  -4.107   0.839
   80   2HB   LEU  14          HB1       LEU  14   1.316  -5.148   1.743
   81    HG   LEU  14           HG       LEU  14   0.528  -6.079  -0.426
   82   1HD1  LEU  14          HD11      LEU  14   2.925  -4.645  -1.549
   83   2HD1  LEU  14          HD12      LEU  14   1.246  -4.196  -1.841
   84   3HD1  LEU  14          HD13      LEU  14   1.857  -5.747  -2.417
   85   1HD2  LEU  14          HD21      LEU  14   2.912  -7.186  -0.850
   86   2HD2  LEU  14          HD22      LEU  14   1.925  -7.569   0.560
   87   3HD2  LEU  14          HD23      LEU  14   3.245  -6.409   0.697
   88   1HN   ABA  15          HN        ABU  15  -1.550  -2.677  -0.747
   89    HA   ABA  15           HA       ABU  15  -3.193  -5.104  -0.446
   90   2HB   ABA  15          HB        ABU  15  -4.137  -4.370  -2.756
   91   1HG   ABA  15          HG21      ABU  15  -3.113  -6.241  -3.380
   92   2HG   ABA  15          HG22      ABU  15  -2.192  -6.170  -1.879
   93   3HG   ABA  15          HG23      ABU  15  -1.539  -5.450  -3.348
   94   1HN   DHA  16          HN        DHA  16  -5.497  -4.661  -1.051
   95   2HB   DHA  16          HB1       DHA  16  -7.443  -3.262  -2.202
   96   3HB   DHA  16          HB2       DHA  16  -8.433  -2.300  -0.939
   97    H    GLU  17           HN       GLU  17  -5.426  -3.846   1.717
   98    HA   GLU  17           HA       GLU  17  -7.027  -2.684   3.698
   99   1HB   GLU  17          HB2       GLU  17  -5.365  -4.515   4.045
  100   2HB   GLU  17          HB1       GLU  17  -4.078  -3.334   3.866
  101   1HG   GLU  17          HG2       GLU  17  -4.401  -3.729   6.187
  102   2HG   GLU  17          HG1       GLU  17  -5.004  -2.114   5.822
  103    H    CYS  18           HN       CYS  18  -4.373  -1.394   1.814
  104    HA   CYS  18           HA       CYS  18  -4.874   1.235   3.009
  105   1HB   CYS  18          HB2       CYS  18  -2.091   0.301   2.463
  106   2HB   CYS  18          HB1       CYS  18  -2.588   1.722   3.348
  107    H    ILE  19           HN       ILE  19  -2.229   0.195   0.960
  108    HA   ILE  19           HA       ILE  19  -2.495   2.422  -0.667
  109    HB   ILE  19           HB       ILE  19  -0.464   0.767  -0.123
  110   1HG1  ILE  19          HG12      ILE  19  -0.352   3.084  -1.001
  111   2HG1  ILE  19          HG11      ILE  19   0.880   2.017  -1.663
  112   1HG2  ILE  19          HG21      ILE  19   0.288  -0.448  -2.052
  113   2HG2  ILE  19          HG22      ILE  19  -1.131   0.060  -2.968
  114   3HG2  ILE  19          HG23      ILE  19  -1.313  -1.020  -1.584
  115   1HD1  ILE  19          HD11      ILE  19  -1.102   3.564  -3.013
  116   2HD1  ILE  19          HD12      ILE  19  -1.294   1.855  -3.399
  117   3HD1  ILE  19          HD13      ILE  19   0.254   2.651  -3.678
  118   1HN   TEE  20          HN        TEA  20  -3.606  -0.808  -1.034
  119    HB2  TEE  20           HB2      TEA  20  -3.264  -1.718  -4.315
  120    HA   TEE  20           HA       TEA  20  -4.818  -1.669  -2.266
  Start of MODEL    3
    1   1H    CYS   1          HT1       CYS   1   3.335   9.314  -0.133
    2   2H    CYS   1          HT2       CYS   1   3.948   8.037  -1.065
    3   3H    CYS   1          HT3       CYS   1   3.547   7.782   0.563
    4    HA   CYS   1           HA       CYS   1   1.351   7.668   0.188
    5   1HB   CYS   1          HB2       CYS   1   1.180   9.928  -0.696
    6   2HB   CYS   1          HB1       CYS   1   1.834   9.401  -2.244
    7   1HN   ABA   2          HN        ABU   2   0.889   5.072  -2.147
    8    HA   ABA   2           HA       ABU   2  -1.018   5.324  -0.958
    9   2HB   ABA   2          HB        ABU   2  -1.115   7.805   0.219
   10   1HG   ABA   2          HG21      ABU   2  -2.751   6.556  -1.288
   11   2HG   ABA   2          HG22      ABU   2  -1.933   7.347  -2.634
   12   3HG   ABA   2          HG23      ABU   2  -2.735   8.316  -1.398
   13    H    PHE   3           HN       PHE   3  -1.730   5.005   1.114
   14    HA   PHE   3           HA       PHE   3  -0.174   5.691   3.409
   15   1HB   PHE   3          HB2       PHE   3  -2.650   5.379   3.453
   16   2HB   PHE   3          HB1       PHE   3  -2.399   3.653   3.205
   17    HD1  PHE   3           HD1      PHE   3  -3.066   2.617   5.157
   18    HD2  PHE   3           HD2      PHE   3  -0.571   6.059   5.381
   19    HE1  PHE   3           HE1      PHE   3  -2.855   2.302   7.588
   20    HE2  PHE   3           HE2      PHE   3  -0.354   5.747   7.811
   21    HZ   PHE   3           HZ       PHE   3  -1.464   3.863   8.915
   22   1HN   ABA   4          HN        ABU   4   1.709   4.827   3.768
   23    HA   ABA   4           HA       ABU   4   2.235   2.031   3.048
   24   2HB   ABA   4          HB        ABU   4   3.193   1.455   5.131
   25   1HG   ABA   4          HG21      ABU   4   0.890   1.201   5.410
   26   2HG   ABA   4          HG22      ABU   4   0.622   2.943   5.517
   27   3HG   ABA   4          HG23      ABU   4   1.406   2.086   6.846
   28    H    LEU   5           HN       LEU   5   4.865   2.479   4.631
   29    HA   LEU   5           HA       LEU   5   6.155   4.140   2.575
   30   1HB   LEU   5          HB2       LEU   5   6.828   4.149   5.517
   31   2HB   LEU   5          HB1       LEU   5   7.667   5.054   4.276
   32    HG   LEU   5           HG       LEU   5   5.290   6.116   3.872
   33   1HD1  LEU   5          HD11      LEU   5   4.722   4.446   6.039
   34   2HD1  LEU   5          HD12      LEU   5   3.704   5.722   5.371
   35   3HD1  LEU   5          HD13      LEU   5   4.801   6.078   6.703
   36   1HD2  LEU   5          HD21      LEU   5   7.591   6.811   5.362
   37   2HD2  LEU   5          HD22      LEU   5   6.178   7.364   6.261
   38   3HD2  LEU   5          HD23      LEU   5   6.418   7.877   4.591
   39    HA   PRO   6           HA       PRO   6   9.572   1.156   4.013
   40   1HB   PRO   6          HB2       PRO   6   8.529  -0.716   5.982
   41   2HB   PRO   6          HB1       PRO   6   9.851   0.443   6.144
   42   1HG   PRO   6          HG2       PRO   6   7.498   0.711   7.460
   43   2HG   PRO   6          HG1       PRO   6   8.476   2.099   6.944
   44   1HD   PRO   6          HD2       PRO   6   6.059   0.893   5.625
   45   2HD   PRO   6          HD1       PRO   6   6.440   2.599   5.903
   46    H    GLY   7           HN       GLY   7  10.266  -1.026   3.512
   47   1HA   GLY   7          HA2       GLY   7   8.599  -2.236   1.537
   48   2HA   GLY   7          HA1       GLY   7  10.160  -2.827   2.090
   49    H    GLY   8           HN       GLY   8  10.269  -4.350   3.713
   50   1HA   GLY   8          HA2       GLY   8   9.560  -6.107   5.012
   51   2HA   GLY   8          HA1       GLY   8   8.157  -5.121   5.392
   52    H    GLY   9           HN       GLY   9   9.062  -6.251   2.182
   53   1HA   GLY   9          HA2       GLY   9   8.075  -8.234   1.151
   54   2HA   GLY   9          HA1       GLY   9   6.687  -8.016   2.213
   55    H    GLY  10           HN       GLY  10   8.343  -5.435   0.520
   56   1HA   GLY  10          HA2       GLY  10   7.521  -4.636  -1.671
   57   2HA   GLY  10          HA1       GLY  10   5.905  -5.047  -1.107
   58    H    VAL  11           HN       VAL  11   4.881  -3.740   0.366
   59    HA   VAL  11           HA       VAL  11   6.200  -1.416   1.503
   60    HB   VAL  11           HB       VAL  11   4.351   0.126   0.703
   61   1HG1  VAL  11          HG11      VAL  11   6.422  -0.928  -1.204
   62   2HG1  VAL  11          HG12      VAL  11   6.472   0.535  -0.222
   63   3HG1  VAL  11          HG13      VAL  11   5.389   0.441  -1.609
   64   1HG2  VAL  11          HG21      VAL  11   3.410  -0.562  -1.583
   65   2HG2  VAL  11          HG22      VAL  11   2.699  -1.294  -0.143
   66   3HG2  VAL  11          HG23      VAL  11   3.851  -2.206  -1.120
   67    H    CYS  12           HN       CYS  12   5.041  -0.443   3.066
   68    HA   CYS  12           HA       CYS  12   3.277  -2.053   4.597
   69   1HB   CYS  12          HB2       CYS  12   4.480  -0.649   5.918
   70   2HB   CYS  12          HB1       CYS  12   4.552   0.612   4.708
   71   1HN   ABA  13          HN        ABU  13   1.066  -2.051   4.617
   72    HA   ABA  13           HA       ABU  13  -0.410  -0.015   3.143
   73   2HB   ABA  13          HB        ABU  13  -1.647  -2.570   4.155
   74   1HG   ABA  13          HG21      ABU  13  -2.130  -1.306   6.298
   75   2HG   ABA  13          HG22      ABU  13  -0.860  -0.184   5.811
   76   3HG   ABA  13          HG23      ABU  13  -0.475  -1.881   6.088
   77    H    LEU  14           HN       LEU  14   0.635  -3.350   2.864
   78    HA   LEU  14           HA       LEU  14   0.554  -3.226   0.041
   79   1HB   LEU  14          HB2       LEU  14   2.275  -4.480   1.108
   80   2HB   LEU  14          HB1       LEU  14   1.116  -5.421   2.026
   81    HG   LEU  14           HG       LEU  14   0.318  -6.387  -0.118
   82   1HD1  LEU  14          HD11      LEU  14   2.869  -5.429  -1.348
   83   2HD1  LEU  14          HD12      LEU  14   1.401  -4.458  -1.447
   84   3HD1  LEU  14          HD13      LEU  14   1.429  -6.084  -2.128
   85   1HD2  LEU  14          HD21      LEU  14   3.081  -6.813   0.937
   86   2HD2  LEU  14          HD22      LEU  14   2.494  -7.761  -0.431
   87   3HD2  LEU  14          HD23      LEU  14   1.645  -7.822   1.113
   88   1HN   ABA  15          HN        ABU  15  -1.576  -2.896  -0.586
   89    HA   ABA  15           HA       ABU  15  -3.366  -5.203  -0.190
   90   2HB   ABA  15          HB        ABU  15  -4.216  -4.321  -2.573
   91   1HG   ABA  15          HG21      ABU  15  -1.950  -6.232  -2.023
   92   2HG   ABA  15          HG22      ABU  15  -2.835  -6.143  -3.548
   93   3HG   ABA  15          HG23      ABU  15  -3.675  -6.599  -2.064
   94   1HN   DHA  16          HN        DHA  16  -5.636  -4.659  -0.795
   95   2HB   DHA  16          HB1       DHA  16  -7.421  -3.311  -2.134
   96   3HB   DHA  16          HB2       DHA  16  -8.388  -2.136  -1.047
   97    H    GLU  17           HN       GLU  17  -5.602  -3.488   1.956
   98    HA   GLU  17           HA       GLU  17  -7.291  -1.937   3.588
   99   1HB   GLU  17          HB2       GLU  17  -5.735  -3.870   4.257
  100   2HB   GLU  17          HB1       GLU  17  -4.457  -2.664   4.297
  101   1HG   GLU  17          HG2       GLU  17  -5.420  -3.105   6.508
  102   2HG   GLU  17          HG1       GLU  17  -5.610  -1.427   6.005
  103    H    CYS  18           HN       CYS  18  -4.258  -1.222   1.966
  104    HA   CYS  18           HA       CYS  18  -4.534   1.570   2.857
  105   1HB   CYS  18          HB2       CYS  18  -1.892   0.253   2.422
  106   2HB   CYS  18          HB1       CYS  18  -2.215   1.773   3.226
  107    H    ILE  19           HN       ILE  19  -1.979   0.169   0.931
  108    HA   ILE  19           HA       ILE  19  -2.018   2.301  -0.823
  109    HB   ILE  19           HB       ILE  19  -0.150   0.539  -0.159
  110   1HG1  ILE  19          HG12      ILE  19   0.083   2.761  -1.341
  111   2HG1  ILE  19          HG11      ILE  19   1.307   1.553  -1.715
  112   1HG2  ILE  19          HG21      ILE  19   0.425  -0.686  -2.367
  113   2HG2  ILE  19          HG22      ILE  19  -1.305  -0.557  -2.674
  114   3HG2  ILE  19          HG23      ILE  19  -0.725  -1.404  -1.240
  115   1HD1  ILE  19          HD11      ILE  19  -0.504   1.067  -3.648
  116   2HD1  ILE  19          HD12      ILE  19   0.889   2.135  -3.823
  117   3HD1  ILE  19          HD13      ILE  19  -0.695   2.805  -3.433
  118   1HN   TEE  20          HN        TEA  20  -3.468  -0.814  -1.042
  119    HB2  TEE  20           HB2      TEA  20  -3.815  -2.853  -2.764
  120    HA   TEE  20           HA       TEA  20  -4.757  -1.695  -2.396
  Start of MODEL    4
    1   1H    CYS   1          HT1       CYS   1   0.259  11.510   3.019
    2   2H    CYS   1          HT2       CYS   1   1.929  11.688   3.284
    3   3H    CYS   1          HT3       CYS   1   1.102  10.360   3.938
    4    HA   CYS   1           HA       CYS   1   1.046   9.217   2.036
    5   1HB   CYS   1          HB2       CYS   1  -0.348  10.812   0.874
    6   2HB   CYS   1          HB1       CYS   1   1.025  11.885   0.619
    7   1HN   ABA   2          HN        ABU   2   4.339   8.907   0.856
    8    HA   ABA   2           HA       ABU   2   3.094   7.175   0.092
    9   2HB   ABA   2          HB        ABU   2   0.468   7.745  -0.025
   10   1HG   ABA   2          HG21      ABU   2   2.422   7.328  -1.797
   11   2HG   ABA   2          HG22      ABU   2   2.093   9.027  -2.136
   12   3HG   ABA   2          HG23      ABU   2   0.799   7.837  -2.265
   13    H    PHE   3           HN       PHE   3   0.423   6.392   0.834
   14    HA   PHE   3           HA       PHE   3   0.412   6.265   3.717
   15   1HB   PHE   3          HB2       PHE   3  -1.676   6.291   2.213
   16   2HB   PHE   3          HB1       PHE   3  -1.314   4.595   1.890
   17    HD1  PHE   3           HD1      PHE   3  -3.081   3.498   2.921
   18    HD2  PHE   3           HD2      PHE   3  -0.893   6.443   5.072
   19    HE1  PHE   3           HE1      PHE   3  -4.251   2.847   4.987
   20    HE2  PHE   3           HE2      PHE   3  -2.057   5.802   7.142
   21    HZ   PHE   3           HZ       PHE   3  -3.729   4.026   7.115
   22   1HN   ABA   4          HN        ABU   4   2.230   5.246   4.342
   23    HA   ABA   4           HA       ABU   4   2.705   2.506   3.327
   24   2HB   ABA   4          HB        ABU   4   3.099   1.666   5.434
   25   1HG   ABA   4          HG21      ABU   4   0.934   2.003   5.944
   26   2HG   ABA   4          HG22      ABU   4   1.006   3.726   5.573
   27   3HG   ABA   4          HG23      ABU   4   1.597   3.136   7.127
   28    H    LEU   5           HN       LEU   5   5.232   2.183   4.577
   29    HA   LEU   5           HA       LEU   5   6.817   3.720   2.808
   30   1HB   LEU   5          HB2       LEU   5   8.187   4.955   4.402
   31   2HB   LEU   5          HB1       LEU   5   6.522   5.488   4.400
   32    HG   LEU   5           HG       LEU   5   7.479   3.558   6.485
   33   1HD1  LEU   5          HD11      LEU   5   7.482   6.275   7.413
   34   2HD1  LEU   5          HD12      LEU   5   8.620   6.076   6.080
   35   3HD1  LEU   5          HD13      LEU   5   8.751   5.054   7.510
   36   1HD2  LEU   5          HD21      LEU   5   5.702   5.562   7.423
   37   2HD2  LEU   5          HD22      LEU   5   5.417   3.829   7.252
   38   3HD2  LEU   5          HD23      LEU   5   5.054   4.920   5.914
   39    HA   PRO   6           HA       PRO   6   9.696   0.799   5.379
   40   1HB   PRO   6          HB2       PRO   6   7.826  -1.205   6.459
   41   2HB   PRO   6          HB1       PRO   6   9.170  -0.380   7.254
   42   1HG   PRO   6          HG2       PRO   6   6.640   0.210   7.868
   43   2HG   PRO   6          HG1       PRO   6   7.889   1.471   7.799
   44   1HD   PRO   6          HD2       PRO   6   5.830   0.739   5.741
   45   2HD   PRO   6          HD1       PRO   6   6.295   2.344   6.325
   46    H    GLY   7           HN       GLY   7  10.649  -1.020   4.504
   47   1HA   GLY   7          HA2       GLY   7   9.106  -2.279   2.327
   48   2HA   GLY   7          HA1       GLY   7  10.845  -2.023   2.313
   49    H    GLY   8           HN       GLY   8   8.555  -3.502   4.610
   50   1HA   GLY   8          HA2       GLY   8  10.323  -5.872   4.627
   51   2HA   GLY   8          HA1       GLY   8   9.360  -5.355   6.006
   52    H    GLY   9           HN       GLY   9   9.198  -6.641   2.732
   53   1HA   GLY   9          HA2       GLY   9   7.708  -8.480   2.207
   54   2HA   GLY   9          HA1       GLY   9   6.591  -7.850   3.413
   55    H    GLY  10           HN       GLY  10   8.279  -5.767   1.218
   56   1HA   GLY  10          HA2       GLY  10   7.383  -4.980  -0.902
   57   2HA   GLY  10          HA1       GLY  10   5.775  -5.329  -0.276
   58    H    VAL  11           HN       VAL  11   4.675  -3.690   0.491
   59    HA   VAL  11           HA       VAL  11   6.091  -1.488   1.819
   60    HB   VAL  11           HB       VAL  11   4.430   0.152   0.904
   61   1HG1  VAL  11          HG11      VAL  11   6.459  -1.195  -0.849
   62   2HG1  VAL  11          HG12      VAL  11   6.539   0.372  -0.045
   63   3HG1  VAL  11          HG13      VAL  11   5.507   0.157  -1.461
   64   1HG2  VAL  11          HG21      VAL  11   3.111  -2.062  -0.034
   65   2HG2  VAL  11          HG22      VAL  11   3.886  -1.443  -1.493
   66   3HG2  VAL  11          HG23      VAL  11   2.818  -0.401  -0.552
   67    H    CYS  12           HN       CYS  12   4.874  -0.352   3.243
   68    HA   CYS  12           HA       CYS  12   3.083  -1.863   4.833
   69   1HB   CYS  12          HB2       CYS  12   4.306  -0.420   6.086
   70   2HB   CYS  12          HB1       CYS  12   4.392   0.782   4.819
   71   1HN   ABA  13          HN        ABU  13   1.204  -2.388   3.813
   72    HA   ABA  13           HA       ABU  13  -0.403  -0.142   2.762
   73   2HB   ABA  13          HB        ABU  13  -1.810  -2.659   3.455
   74   1HG   ABA  13          HG21      ABU  13  -0.568  -2.677   5.427
   75   2HG   ABA  13          HG22      ABU  13  -2.025  -1.788   5.866
   76   3HG   ABA  13          HG23      ABU  13  -0.529  -0.916   5.532
   77    H    LEU  14           HN       LEU  14   0.655  -3.463   2.277
   78    HA   LEU  14           HA       LEU  14   0.474  -3.154  -0.539
   79   1HB   LEU  14          HB2       LEU  14   2.252  -4.446   0.401
   80   2HB   LEU  14          HB1       LEU  14   1.124  -5.480   1.261
   81    HG   LEU  14           HG       LEU  14   0.287  -6.242  -0.962
   82   1HD1  LEU  14          HD11      LEU  14   2.817  -5.022  -2.032
   83   2HD1  LEU  14          HD12      LEU  14   1.229  -4.277  -2.203
   84   3HD1  LEU  14          HD13      LEU  14   1.548  -5.848  -2.936
   85   1HD2  LEU  14          HD21      LEU  14   1.616  -7.798   0.115
   86   2HD2  LEU  14          HD22      LEU  14   3.052  -6.778   0.032
   87   3HD2  LEU  14          HD23      LEU  14   2.459  -7.587  -1.420
   88   1HN   ABA  15          HN        ABU  15  -1.728  -2.763  -0.960
   89    HA   ABA  15           HA       ABU  15  -3.445  -5.146  -0.699
   90   2HB   ABA  15          HB        ABU  15  -4.566  -4.234  -2.845
   91   1HG   ABA  15          HG21      ABU  15  -3.606  -6.326  -2.973
   92   2HG   ABA  15          HG22      ABU  15  -1.992  -5.721  -2.599
   93   3HG   ABA  15          HG23      ABU  15  -2.695  -5.433  -4.189
   94   1HN   DHA  16          HN        DHA  16  -5.731  -4.700  -0.796
   95   2HB   DHA  16          HB1       DHA  16  -7.802  -3.302  -1.734
   96   3HB   DHA  16          HB2       DHA  16  -8.603  -2.294  -0.378
   97    H    GLU  17           HN       GLU  17  -5.269  -3.792   1.891
   98    HA   GLU  17           HA       GLU  17  -6.623  -2.525   4.004
   99   1HB   GLU  17          HB2       GLU  17  -4.998  -4.424   4.206
  100   2HB   GLU  17          HB1       GLU  17  -3.697  -3.277   3.916
  101   1HG   GLU  17          HG2       GLU  17  -4.280  -2.061   5.924
  102   2HG   GLU  17          HG1       GLU  17  -5.646  -3.139   6.206
  103    H    CYS  18           HN       CYS  18  -4.075  -1.419   1.845
  104    HA   CYS  18           HA       CYS  18  -4.488   1.272   2.923
  105   1HB   CYS  18          HB2       CYS  18  -1.759   0.406   2.099
  106   2HB   CYS  18          HB1       CYS  18  -2.213   1.836   2.991
  107    H    ILE  19           HN       ILE  19  -2.058   0.214   0.593
  108    HA   ILE  19           HA       ILE  19  -2.547   2.360  -1.009
  109    HB   ILE  19           HB       ILE  19  -1.011   1.499  -2.605
  110   1HG1  ILE  19          HG12      ILE  19  -1.231  -1.173  -1.215
  111   2HG1  ILE  19          HG11      ILE  19  -1.933  -0.790  -2.782
  112   1HG2  ILE  19          HG21      ILE  19  -0.221   2.246  -0.345
  113   2HG2  ILE  19          HG22      ILE  19   0.895   1.213  -1.239
  114   3HG2  ILE  19          HG23      ILE  19  -0.069   0.540   0.077
  115   1HD1  ILE  19          HD11      ILE  19  -0.005  -1.863  -3.388
  116   2HD1  ILE  19          HD12      ILE  19   0.912  -1.210  -2.030
  117   3HD1  ILE  19          HD13      ILE  19   0.520  -0.180  -3.407
  118   1HN   TEE  20          HN        TEA  20  -3.891  -0.783  -1.158
  119    HB2  TEE  20           HB2      TEA  20  -4.006  -2.484  -3.377
  120    HA   TEE  20           HA       TEA  20  -5.229  -1.658  -2.243
  Start of MODEL    5
    1   1H    CYS   1          HT1       CYS   1   4.354   8.333   0.584
    2   2H    CYS   1          HT2       CYS   1   5.119   8.331  -0.931
    3   3H    CYS   1          HT3       CYS   1   4.943   6.880  -0.067
    4    HA   CYS   1           HA       CYS   1   2.441   7.408  -0.186
    5   1HB   CYS   1          HB2       CYS   1   2.741   9.639  -1.140
    6   2HB   CYS   1          HB1       CYS   1   3.574   8.949  -2.530
    7   1HN   ABA   2          HN        ABU   2   2.158   4.770  -2.493
    8    HA   ABA   2           HA       ABU   2   0.093   5.292  -1.730
    9   2HB   ABA   2          HB        ABU   2  -0.127   7.731  -0.675
   10   1HG   ABA   2          HG21      ABU   2  -1.314   6.880  -2.629
   11   2HG   ABA   2          HG22      ABU   2   0.116   7.160  -3.623
   12   3HG   ABA   2          HG23      ABU   2  -0.737   8.525  -2.900
   13    H    PHE   3           HN       PHE   3  -1.074   5.183   0.173
   14    HA   PHE   3           HA       PHE   3   0.083   5.710   2.731
   15   1HB   PHE   3          HB2       PHE   3  -2.369   5.764   2.274
   16   2HB   PHE   3          HB1       PHE   3  -2.333   4.016   2.068
   17    HD1  PHE   3           HD1      PHE   3  -3.735   3.346   3.815
   18    HD2  PHE   3           HD2      PHE   3  -0.487   5.975   4.615
   19    HE1  PHE   3           HE1      PHE   3  -4.096   3.050   6.226
   20    HE2  PHE   3           HE2      PHE   3  -0.841   5.680   7.030
   21    HZ   PHE   3           HZ       PHE   3  -2.648   4.215   7.839
   22   1HN   ABA   4          HN        ABU   4   1.879   4.597   3.192
   23    HA   ABA   4           HA       ABU   4   1.902   1.688   2.791
   24   2HB   ABA   4          HB        ABU   4   2.833   1.261   4.964
   25   1HG   ABA   4          HG21      ABU   4   0.998   2.028   6.471
   26   2HG   ABA   4          HG22      ABU   4   0.444   1.267   4.981
   27   3HG   ABA   4          HG23      ABU   4   0.400   3.023   5.142
   28    H    LEU   5           HN       LEU   5   4.442   3.244   4.594
   29    HA   LEU   5           HA       LEU   5   5.936   3.699   2.129
   30   1HB   LEU   5          HB2       LEU   5   6.294   4.759   4.914
   31   2HB   LEU   5          HB1       LEU   5   7.448   5.049   3.630
   32    HG   LEU   5           HG       LEU   5   5.427   6.024   2.333
   33   1HD1  LEU   5          HD11      LEU   5   3.795   5.161   4.063
   34   2HD1  LEU   5          HD12      LEU   5   3.608   6.847   3.575
   35   3HD1  LEU   5          HD13      LEU   5   4.380   6.452   5.112
   36   1HD2  LEU   5          HD21      LEU   5   6.557   7.460   4.727
   37   2HD2  LEU   5          HD22      LEU   5   5.811   8.213   3.317
   38   3HD2  LEU   5          HD23      LEU   5   7.326   7.325   3.144
   39    HA   PRO   6           HA       PRO   6   9.250   1.423   4.838
   40   1HB   PRO   6          HB2       PRO   6   8.296  -0.611   6.422
   41   2HB   PRO   6          HB1       PRO   6   8.677   1.015   6.998
   42   1HG   PRO   6          HG2       PRO   6   6.040  -0.182   6.297
   43   2HG   PRO   6          HG1       PRO   6   6.455   0.939   7.605
   44   1HD   PRO   6          HD2       PRO   6   5.222   1.743   5.338
   45   2HD   PRO   6          HD1       PRO   6   6.345   2.770   6.221
   46    H    GLY   7           HN       GLY   7  10.363  -0.433   4.240
   47   1HA   GLY   7          HA2       GLY   7   8.847  -2.202   2.422
   48   2HA   GLY   7          HA1       GLY   7  10.484  -1.648   2.102
   49    H    GLY   8           HN       GLY   8   8.496  -3.776   4.034
   50   1HA   GLY   8          HA2       GLY   8  10.946  -5.278   4.745
   51   2HA   GLY   8          HA1       GLY   8   9.485  -5.283   5.727
   52    H    GLY   9           HN       GLY   9   7.572  -5.512   3.779
   53   1HA   GLY   9          HA2       GLY   9   8.221  -8.052   2.417
   54   2HA   GLY   9          HA1       GLY   9   6.639  -7.749   3.137
   55    H    GLY  10           HN       GLY  10   8.654  -5.446   1.459
   56   1HA   GLY  10          HA2       GLY  10   8.252  -4.796  -0.884
   57   2HA   GLY  10          HA1       GLY  10   6.556  -5.175  -0.602
   58    H    VAL  11           HN       VAL  11   5.313  -3.828   0.664
   59    HA   VAL  11           HA       VAL  11   6.433  -1.488   1.953
   60    HB   VAL  11           HB       VAL  11   4.557  -0.051   0.825
   61   1HG1  VAL  11          HG11      VAL  11   7.211  -0.708  -0.442
   62   2HG1  VAL  11          HG12      VAL  11   6.822   0.619   0.653
   63   3HG1  VAL  11          HG13      VAL  11   6.186   0.617  -0.992
   64   1HG2  VAL  11          HG21      VAL  11   3.963  -0.576  -1.393
   65   2HG2  VAL  11          HG22      VAL  11   3.744  -2.075  -0.490
   66   3HG2  VAL  11          HG23      VAL  11   5.170  -1.857  -1.506
   67    H    CYS  12           HN       CYS  12   5.120  -0.593   3.372
   68    HA   CYS  12           HA       CYS  12   3.169  -2.157   4.635
   69   1HB   CYS  12          HB2       CYS  12   4.110  -0.693   6.071
   70   2HB   CYS  12          HB1       CYS  12   4.347   0.526   4.844
   71   1HN   ABA  13          HN        ABU  13   0.907  -1.955   4.655
   72    HA   ABA  13           HA       ABU  13  -0.487  -0.053   3.047
   73   2HB   ABA  13          HB        ABU  13  -1.645  -2.693   3.922
   74   1HG   ABA  13          HG21      ABU  13  -0.970  -0.315   5.614
   75   2HG   ABA  13          HG22      ABU  13  -0.719  -2.028   5.947
   76   3HG   ABA  13          HG23      ABU  13  -2.344  -1.347   6.016
   77    H    LEU  14           HN       LEU  14   0.546  -3.393   2.598
   78    HA   LEU  14           HA       LEU  14   0.558  -3.064  -0.228
   79   1HB   LEU  14          HB2       LEU  14   2.277  -4.369   0.727
   80   2HB   LEU  14          HB1       LEU  14   1.143  -5.335   1.649
   81    HG   LEU  14           HG       LEU  14   0.339  -6.351  -0.436
   82   1HD1  LEU  14          HD11      LEU  14   0.792  -4.656  -2.046
   83   2HD1  LEU  14          HD12      LEU  14   1.751  -6.072  -2.476
   84   3HD1  LEU  14          HD13      LEU  14   2.519  -4.696  -1.685
   85   1HD2  LEU  14          HD21      LEU  14   2.839  -7.291  -0.962
   86   2HD2  LEU  14          HD22      LEU  14   1.805  -7.845   0.355
   87   3HD2  LEU  14          HD23      LEU  14   3.039  -6.620   0.657
   88   1HN   ABA  15          HN        ABU  15  -1.667  -2.592  -0.640
   89    HA   ABA  15           HA       ABU  15  -3.379  -4.989  -0.585
   90   2HB   ABA  15          HB        ABU  15  -4.319  -4.030  -2.809
   91   1HG   ABA  15          HG21      ABU  15  -2.407  -5.253  -4.019
   92   2HG   ABA  15          HG22      ABU  15  -3.346  -6.143  -2.819
   93   3HG   ABA  15          HG23      ABU  15  -1.752  -5.517  -2.403
   94   1HN   DHA  16          HN        DHA  16  -5.659  -4.499  -0.961
   95   2HB   DHA  16          HB1       DHA  16  -7.594  -3.093  -2.049
   96   3HB   DHA  16          HB2       DHA  16  -8.538  -2.095  -0.780
   97    H    GLU  17           HN       GLU  17  -5.484  -3.635   1.848
   98    HA   GLU  17           HA       GLU  17  -7.099  -2.381   3.784
   99   1HB   GLU  17          HB2       GLU  17  -5.584  -4.303   4.229
  100   2HB   GLU  17          HB1       GLU  17  -4.206  -3.227   4.045
  101   1HG   GLU  17          HG2       GLU  17  -4.985  -1.910   5.954
  102   2HG   GLU  17          HG1       GLU  17  -6.351  -3.009   6.145
  103    H    CYS  18           HN       CYS  18  -4.301  -1.273   1.977
  104    HA   CYS  18           HA       CYS  18  -4.733   1.381   3.145
  105   1HB   CYS  18          HB2       CYS  18  -1.972   0.465   2.524
  106   2HB   CYS  18          HB1       CYS  18  -2.472   1.812   3.511
  107    H    ILE  19           HN       ILE  19  -2.105   0.411   1.060
  108    HA   ILE  19           HA       ILE  19  -2.423   2.620  -0.544
  109    HB   ILE  19           HB       ILE  19  -0.430   0.835  -0.139
  110   1HG1  ILE  19          HG12      ILE  19  -0.171   3.192  -0.729
  111   2HG1  ILE  19          HG11      ILE  19   0.902   2.171  -1.680
  112   1HG2  ILE  19          HG21      ILE  19  -0.196   0.419  -2.906
  113   2HG2  ILE  19          HG22      ILE  19  -1.792  -0.161  -2.431
  114   3HG2  ILE  19          HG23      ILE  19  -0.352  -0.789  -1.630
  115   1HD1  ILE  19          HD11      ILE  19  -0.333   4.062  -2.852
  116   2HD1  ILE  19          HD12      ILE  19  -1.753   3.025  -2.724
  117   3HD1  ILE  19          HD13      ILE  19  -0.336   2.470  -3.609
  118   1HN   TEE  20          HN        TEA  20  -3.680  -0.552  -0.872
  119    HB2  TEE  20           HB2      TEA  20  -4.862  -1.737  -4.421
  120    HA   TEE  20           HA       TEA  20  -4.906  -1.354  -2.008
  Start of MODEL    6
    1   1H    CYS   1          HT1       CYS   1   3.325   8.708   0.767
    2   2H    CYS   1          HT2       CYS   1   3.527   9.744  -0.560
    3   3H    CYS   1          HT3       CYS   1   4.466   8.336  -0.434
    4    HA   CYS   1           HA       CYS   1   1.755   7.632  -0.295
    5   1HB   CYS   1          HB2       CYS   1   1.283   9.702  -1.448
    6   2HB   CYS   1          HB1       CYS   1   2.552   9.385  -2.624
    7   1HN   ABA   2          HN        ABU   2   2.702   4.931  -2.349
    8    HA   ABA   2           HA       ABU   2   0.510   4.711  -1.844
    9   2HB   ABA   2          HB        ABU   2  -0.738   6.952  -1.216
   10   1HG   ABA   2          HG21      ABU   2  -1.115   7.315  -3.632
   11   2HG   ABA   2          HG22      ABU   2  -1.229   5.621  -3.156
   12   3HG   ABA   2          HG23      ABU   2   0.219   6.212  -3.973
   13    H    PHE   3           HN       PHE   3  -1.063   4.894  -0.040
   14    HA   PHE   3           HA       PHE   3  -0.007   5.648   2.541
   15   1HB   PHE   3          HB2       PHE   3  -2.429   5.804   2.031
   16   2HB   PHE   3          HB1       PHE   3  -2.487   4.055   1.850
   17    HD1  PHE   3           HD1      PHE   3  -3.926   3.428   3.564
   18    HD2  PHE   3           HD2      PHE   3  -0.655   6.005   4.416
   19    HE1  PHE   3           HE1      PHE   3  -4.374   3.191   5.971
   20    HE2  PHE   3           HE2      PHE   3  -1.094   5.774   6.829
   21    HZ   PHE   3           HZ       PHE   3  -2.957   4.363   7.608
   22   1HN   ABA   4          HN        ABU   4   1.758   4.462   3.012
   23    HA   ABA   4           HA       ABU   4   1.602   1.549   2.703
   24   2HB   ABA   4          HB        ABU   4   2.645   1.137   4.842
   25   1HG   ABA   4          HG21      ABU   4   0.833   2.250   6.365
   26   2HG   ABA   4          HG22      ABU   4   0.375   1.030   5.176
   27   3HG   ABA   4          HG23      ABU   4   0.137   2.741   4.821
   28    H    LEU   5           HN       LEU   5   4.263   3.045   4.345
   29    HA   LEU   5           HA       LEU   5   5.768   3.129   1.824
   30   1HB   LEU   5          HB2       LEU   5   6.204   4.648   4.391
   31   2HB   LEU   5          HB1       LEU   5   7.262   4.735   2.999
   32    HG   LEU   5           HG       LEU   5   5.189   5.542   1.705
   33   1HD1  LEU   5          HD11      LEU   5   3.961   5.022   4.160
   34   2HD1  LEU   5          HD12      LEU   5   3.261   5.841   2.760
   35   3HD1  LEU   5          HD13      LEU   5   4.045   6.781   4.031
   36   1HD2  LEU   5          HD21      LEU   5   6.959   6.950   3.560
   37   2HD2  LEU   5          HD22      LEU   5   5.494   7.837   3.139
   38   3HD2  LEU   5          HD23      LEU   5   6.586   7.284   1.869
   39    HA   PRO   6           HA       PRO   6   8.943   1.410   5.147
   40   1HB   PRO   6          HB2       PRO   6   7.059  -0.209   6.786
   41   2HB   PRO   6          HB1       PRO   6   8.490   0.705   7.281
   42   1HG   PRO   6          HG2       PRO   6   6.062   1.649   7.787
   43   2HG   PRO   6          HG1       PRO   6   7.356   2.737   7.250
   44   1HD   PRO   6          HD2       PRO   6   5.073   1.602   5.684
   45   2HD   PRO   6          HD1       PRO   6   5.763   3.221   5.633
   46    H    GLY   7           HN       GLY   7  10.078  -0.406   4.745
   47   1HA   GLY   7          HA2       GLY   7   8.999  -2.248   2.837
   48   2HA   GLY   7          HA1       GLY   7  10.626  -2.261   3.499
   49    H    GLY   8           HN       GLY   8   7.277  -3.059   4.271
   50   1HA   GLY   8          HA2       GLY   8   8.307  -5.369   5.804
   51   2HA   GLY   8          HA1       GLY   8   6.828  -4.518   6.250
   52    H    GLY   9           HN       GLY   9   8.349  -6.331   3.630
   53   1HA   GLY   9          HA2       GLY   9   7.273  -8.048   2.361
   54   2HA   GLY   9          HA1       GLY   9   5.714  -7.420   2.892
   55    H    GLY  10           HN       GLY  10   8.457  -5.607   1.661
   56   1HA   GLY  10          HA2       GLY  10   8.647  -4.559  -0.473
   57   2HA   GLY  10          HA1       GLY  10   6.945  -4.908  -0.762
   58    H    VAL  11           HN       VAL  11   5.370  -3.735   0.392
   59    HA   VAL  11           HA       VAL  11   6.292  -1.317   1.786
   60    HB   VAL  11           HB       VAL  11   4.369  -0.039   0.763
   61   1HG1  VAL  11          HG11      VAL  11   6.472   0.627   0.001
   62   2HG1  VAL  11          HG12      VAL  11   5.610   0.256  -1.492
   63   3HG1  VAL  11          HG13      VAL  11   6.766  -0.900  -0.832
   64   1HG2  VAL  11          HG21      VAL  11   3.558  -2.415  -0.246
   65   2HG2  VAL  11          HG22      VAL  11   4.406  -1.747  -1.641
   66   3HG2  VAL  11          HG23      VAL  11   3.080  -0.849  -0.901
   67    H    CYS  12           HN       CYS  12   5.009  -0.554   3.259
   68    HA   CYS  12           HA       CYS  12   3.220  -2.216   4.669
   69   1HB   CYS  12          HB2       CYS  12   4.148  -0.648   6.017
   70   2HB   CYS  12          HB1       CYS  12   4.275   0.535   4.737
   71   1HN   ABA  13          HN        ABU  13   0.903  -2.070   4.729
   72    HA   ABA  13           HA       ABU  13  -0.504  -0.182   3.165
   73   2HB   ABA  13          HB        ABU  13  -1.780  -2.814   3.792
   74   1HG   ABA  13          HG21      ABU  13  -0.744  -2.588   5.855
   75   2HG   ABA  13          HG22      ABU  13  -2.276  -1.752   6.109
   76   3HG   ABA  13          HG23      ABU  13  -0.805  -0.826   5.806
   77    H    LEU  14           HN       LEU  14   0.589  -3.466   2.517
   78    HA   LEU  14           HA       LEU  14   0.500  -2.987  -0.282
   79   1HB   LEU  14          HB2       LEU  14   2.270  -4.313   0.600
   80   2HB   LEU  14          HB1       LEU  14   1.152  -5.390   1.413
   81    HG   LEU  14           HG       LEU  14   0.356  -6.152  -0.795
   82   1HD1  LEU  14          HD11      LEU  14   2.290  -5.615  -2.587
   83   2HD1  LEU  14          HD12      LEU  14   2.269  -4.099  -1.688
   84   3HD1  LEU  14          HD13      LEU  14   0.795  -4.687  -2.456
   85   1HD2  LEU  14          HD21      LEU  14   3.268  -6.640  -0.881
   86   2HD2  LEU  14          HD22      LEU  14   1.925  -7.783  -0.879
   87   3HD2  LEU  14          HD23      LEU  14   2.444  -7.029   0.628
   88   1HN   ABA  15          HN        ABU  15  -1.709  -2.571  -0.661
   89    HA   ABA  15           HA       ABU  15  -3.426  -4.961  -0.567
   90   2HB   ABA  15          HB        ABU  15  -4.403  -3.873  -2.774
   91   1HG   ABA  15          HG21      ABU  15  -2.864  -6.068  -2.131
   92   2HG   ABA  15          HG22      ABU  15  -1.985  -5.329  -3.470
   93   3HG   ABA  15          HG23      ABU  15  -3.678  -5.781  -3.670
   94   1HN   DHA  16          HN        DHA  16  -5.713  -4.441  -0.879
   95   2HB   DHA  16          HB1       DHA  16  -7.636  -2.972  -1.975
   96   3HB   DHA  16          HB2       DHA  16  -8.527  -1.940  -0.695
   97    H    GLU  17           HN       GLU  17  -5.547  -3.601   1.912
   98    HA   GLU  17           HA       GLU  17  -7.068  -2.287   3.868
   99   1HB   GLU  17          HB2       GLU  17  -5.552  -4.217   4.278
  100   2HB   GLU  17          HB1       GLU  17  -4.176  -3.150   4.052
  101   1HG   GLU  17          HG2       GLU  17  -4.539  -3.474   6.392
  102   2HG   GLU  17          HG1       GLU  17  -4.945  -1.809   5.978
  103    H    CYS  18           HN       CYS  18  -4.212  -1.282   2.065
  104    HA   CYS  18           HA       CYS  18  -4.575   1.412   3.179
  105   1HB   CYS  18          HB2       CYS  18  -1.852   0.395   2.570
  106   2HB   CYS  18          HB1       CYS  18  -2.305   1.748   3.575
  107    H    ILE  19           HN       ILE  19  -2.013   0.272   1.075
  108    HA   ILE  19           HA       ILE  19  -2.148   2.505  -0.513
  109    HB   ILE  19           HB       ILE  19  -0.310   0.587  -0.152
  110   1HG1  ILE  19          HG12      ILE  19   0.002   2.934  -0.959
  111   2HG1  ILE  19          HG11      ILE  19   1.103   1.760  -1.665
  112   1HG2  ILE  19          HG21      ILE  19   0.131  -0.317  -2.529
  113   2HG2  ILE  19          HG22      ILE  19  -1.599  -0.059  -2.763
  114   3HG2  ILE  19          HG23      ILE  19  -1.034  -1.142  -1.491
  115   1HD1  ILE  19          HD11      ILE  19  -0.978   1.777  -3.430
  116   2HD1  ILE  19          HD12      ILE  19   0.541   2.656  -3.607
  117   3HD1  ILE  19          HD13      ILE  19  -0.873   3.462  -2.924
  118   1HN   TEE  20          HN        TEA  20  -3.694  -0.547  -0.910
  119    HB2  TEE  20           HB2      TEA  20  -3.673  -1.768  -3.868
  120    HA   TEE  20           HA       TEA  20  -5.013  -1.302  -2.255
  Start of MODEL    7
    1   1H    CYS   1          HT1       CYS   1   3.128   8.516  -4.570
    2   2H    CYS   1          HT2       CYS   1   1.694   7.620  -4.650
    3   3H    CYS   1          HT3       CYS   1   3.119   6.897  -4.070
    4    HA   CYS   1           HA       CYS   1   2.145   9.290  -2.711
    5   1HB   CYS   1          HB2       CYS   1   0.292   7.486  -3.289
    6   2HB   CYS   1          HB1       CYS   1   1.027   6.620  -1.948
    7   1HN   ABA   2          HN        ABU   2   3.771   7.159   0.103
    8    HA   ABA   2           HA       ABU   2   1.062   6.856  -0.532
    9   2HB   ABA   2          HB        ABU   2   0.261   8.935   0.719
   10   1HG   ABA   2          HG21      ABU   2   1.845  10.249   1.556
   11   2HG   ABA   2          HG22      ABU   2   2.221  10.726  -0.100
   12   3HG   ABA   2          HG23      ABU   2   3.100   9.400   0.655
   13    H    PHE   3           HN       PHE   3  -0.148   6.201   1.214
   14    HA   PHE   3           HA       PHE   3   0.692   6.414   3.908
   15   1HB   PHE   3          HB2       PHE   3  -1.653   5.926   3.151
   16   2HB   PHE   3          HB1       PHE   3  -1.121   4.307   2.707
   17    HD1  PHE   3           HD1      PHE   3  -1.942   2.753   4.170
   18    HD2  PHE   3           HD2      PHE   3  -0.558   6.478   5.696
   19    HE1  PHE   3           HE1      PHE   3  -2.409   1.988   6.460
   20    HE2  PHE   3           HE2      PHE   3  -1.017   5.716   7.987
   21    HZ   PHE   3           HZ       PHE   3  -1.947   3.469   8.375
   22   1HN   ABA   4          HN        ABU   4   2.514   5.594   4.618
   23    HA   ABA   4           HA       ABU   4   3.553   3.079   3.520
   24   2HB   ABA   4          HB        ABU   4   2.850   1.941   5.332
   25   1HG   ABA   4          HG21      ABU   4   1.260   3.571   6.073
   26   2HG   ABA   4          HG22      ABU   4   2.531   4.579   6.769
   27   3HG   ABA   4          HG23      ABU   4   2.155   3.011   7.486
   28    H    LEU   5           HN       LEU   5   5.803   2.690   4.343
   29    HA   LEU   5           HA       LEU   5   7.446   4.820   3.738
   30   1HB   LEU   5          HB2       LEU   5   8.532   5.399   5.823
   31   2HB   LEU   5          HB1       LEU   5   6.830   5.799   5.875
   32    HG   LEU   5           HG       LEU   5   7.670   3.194   7.063
   33   1HD1  LEU   5          HD11      LEU   5   8.373   4.187   9.111
   34   2HD1  LEU   5          HD12      LEU   5   7.993   5.805   8.523
   35   3HD1  LEU   5          HD13      LEU   5   9.337   4.905   7.821
   36   1HD2  LEU   5          HD21      LEU   5   5.807   3.483   8.419
   37   2HD2  LEU   5          HD22      LEU   5   5.286   4.196   6.890
   38   3HD2  LEU   5          HD23      LEU   5   5.810   5.234   8.218
   39    HA   PRO   6           HA       PRO   6  10.149   1.174   5.104
   40   1HB   PRO   6          HB2       PRO   6   8.722  -1.039   6.170
   41   2HB   PRO   6          HB1       PRO   6   9.679   0.139   7.067
   42   1HG   PRO   6          HG2       PRO   6   6.930  -0.177   7.265
   43   2HG   PRO   6          HG1       PRO   6   7.829   1.270   7.754
   44   1HD   PRO   6          HD2       PRO   6   6.341   0.731   5.208
   45   2HD   PRO   6          HD1       PRO   6   6.400   2.213   6.183
   46    H    GLY   7           HN       GLY   7  10.044  -1.603   4.829
   47   1HA   GLY   7          HA2       GLY   7   8.762  -2.058   2.223
   48   2HA   GLY   7          HA1       GLY   7  10.501  -2.252   2.368
   49    H    GLY   8           HN       GLY   8   8.053  -3.141   4.758
   50   1HA   GLY   8          HA2       GLY   8   9.178  -5.740   5.102
   51   2HA   GLY   8          HA1       GLY   8   7.678  -5.156   5.809
   52    H    GLY   9           HN       GLY   9   5.730  -5.496   4.748
   53   1HA   GLY   9          HA2       GLY   9   5.740  -7.643   2.771
   54   2HA   GLY   9          HA1       GLY   9   4.323  -6.915   3.521
   55    H    GLY  10           HN       GLY  10   6.859  -6.410   1.143
   56   1HA   GLY  10          HA2       GLY  10   6.812  -5.260  -0.879
   57   2HA   GLY  10          HA1       GLY  10   5.109  -4.902  -0.604
   58    H    VAL  11           HN       VAL  11   4.557  -3.205   0.808
   59    HA   VAL  11           HA       VAL  11   6.716  -1.354   1.513
   60    HB   VAL  11           HB       VAL  11   4.828   0.481   1.093
   61   1HG1  VAL  11          HG11      VAL  11   5.860   0.356  -1.434
   62   2HG1  VAL  11          HG12      VAL  11   7.021  -0.616  -0.529
   63   3HG1  VAL  11          HG13      VAL  11   6.689   1.047  -0.040
   64   1HG2  VAL  11          HG21      VAL  11   4.192  -0.735  -1.425
   65   2HG2  VAL  11          HG22      VAL  11   3.105  -0.144  -0.172
   66   3HG2  VAL  11          HG23      VAL  11   3.683  -1.807  -0.119
   67    H    CYS  12           HN       CYS  12   3.318  -0.759   1.828
   68    HA   CYS  12           HA       CYS  12   2.952  -1.641   4.499
   69   1HB   CYS  12          HB2       CYS  12   4.399   0.083   5.158
   70   2HB   CYS  12          HB1       CYS  12   3.877   1.141   3.862
   71   1HN   ABA  13          HN        ABU  13   1.153  -2.431   3.252
   72    HA   ABA  13           HA       ABU  13  -0.689  -0.344   2.364
   73   2HB   ABA  13          HB        ABU  13  -2.057  -2.859   2.866
   74   1HG   ABA  13          HG21      ABU  13  -0.970  -3.398   4.771
   75   2HG   ABA  13          HG22      ABU  13  -2.057  -2.193   5.460
   76   3HG   ABA  13          HG23      ABU  13  -0.398  -1.755   5.047
   77    H    LEU  14           HN       LEU  14   0.677  -3.535   1.869
   78    HA   LEU  14           HA       LEU  14   0.387  -3.283  -0.962
   79   1HB   LEU  14          HB2       LEU  14   2.342  -4.353  -0.070
   80   2HB   LEU  14          HB1       LEU  14   1.367  -5.491   0.842
   81    HG   LEU  14           HG       LEU  14   0.553  -6.421  -1.299
   82   1HD1  LEU  14          HD11      LEU  14   0.819  -5.047  -3.059
   83   2HD1  LEU  14          HD12      LEU  14   2.412  -5.796  -3.165
   84   3HD1  LEU  14          HD13      LEU  14   2.218  -4.246  -2.349
   85   1HD2  LEU  14          HD21      LEU  14   2.861  -6.946   0.067
   86   2HD2  LEU  14          HD22      LEU  14   3.439  -6.762  -1.587
   87   3HD2  LEU  14          HD23      LEU  14   2.189  -7.948  -1.217
   88   1HN   ABA  15          HN        ABU  15  -1.997  -2.960  -0.512
   89    HA   ABA  15           HA       ABU  15  -3.547  -5.316   0.038
   90   2HB   ABA  15          HB        ABU  15  -4.613  -4.240  -2.417
   91   1HG   ABA  15          HG21      ABU  15  -3.885  -6.887  -2.819
   92   2HG   ABA  15          HG22      ABU  15  -5.438  -6.288  -2.238
   93   3HG   ABA  15          HG23      ABU  15  -4.191  -6.763  -1.086
   94   1HN   DHA  16          HN        DHA  16  -5.958  -4.425  -0.869
   95   2HB   DHA  16          HB1       DHA  16  -7.148  -2.372  -2.154
   96   3HB   DHA  16          HB2       DHA  16  -7.991  -1.232  -0.941
   97    H    GLU  17           HN       GLU  17  -5.574  -3.555   1.867
   98    HA   GLU  17           HA       GLU  17  -7.188  -2.420   3.878
   99   1HB   GLU  17          HB2       GLU  17  -5.607  -4.348   4.186
  100   2HB   GLU  17          HB1       GLU  17  -4.274  -3.217   4.061
  101   1HG   GLU  17          HG2       GLU  17  -4.755  -3.778   6.377
  102   2HG   GLU  17          HG1       GLU  17  -5.017  -2.062   6.055
  103    H    CYS  18           HN       CYS  18  -4.422  -1.302   2.087
  104    HA   CYS  18           HA       CYS  18  -4.694   1.331   3.368
  105   1HB   CYS  18          HB2       CYS  18  -2.031   0.507   2.412
  106   2HB   CYS  18          HB1       CYS  18  -2.444   1.581   3.709
  107    H    ILE  19           HN       ILE  19  -2.690  -0.152   0.895
  108    HA   ILE  19           HA       ILE  19  -3.157   2.136  -0.823
  109    HB   ILE  19           HB       ILE  19  -1.000   0.039  -0.809
  110   1HG1  ILE  19          HG12      ILE  19  -0.820   1.552   1.059
  111   2HG1  ILE  19          HG11      ILE  19   0.445   1.929  -0.111
  112   1HG2  ILE  19          HG21      ILE  19  -1.149   2.492  -2.535
  113   2HG2  ILE  19          HG22      ILE  19  -1.417   0.839  -3.087
  114   3HG2  ILE  19          HG23      ILE  19   0.168   1.320  -2.479
  115   1HD1  ILE  19          HD11      ILE  19  -1.788   3.457  -0.810
  116   2HD1  ILE  19          HD12      ILE  19  -0.253   4.013  -0.136
  117   3HD1  ILE  19          HD13      ILE  19  -1.596   3.605   0.936
  118   1HN   TEE  20          HN        TEA  20  -2.234  -1.141  -1.628
  119    HB2  TEE  20           HB2      TEA  20  -3.161  -3.207  -4.557
  120    HA   TEE  20           HA       TEA  20  -4.194  -1.418  -2.252
  Start of MODEL    8
    1   1H    CYS   1          HT1       CYS   1  -2.979   3.656  -5.160
    2   2H    CYS   1          HT2       CYS   1  -1.529   2.781  -5.059
    3   3H    CYS   1          HT3       CYS   1  -1.670   4.061  -6.159
    4    HA   CYS   1           HA       CYS   1  -1.279   5.632  -4.642
    5   1HB   CYS   1          HB2       CYS   1  -3.489   4.637  -3.581
    6   2HB   CYS   1          HB1       CYS   1  -2.378   3.998  -2.382
    7   1HN   ABA   2          HN        ABU   2   1.073   4.026  -2.001
    8    HA   ABA   2           HA       ABU   2  -1.565   4.680  -1.343
    9   2HB   ABA   2          HB        ABU   2  -1.249   7.169  -1.099
   10   1HG   ABA   2          HG21      ABU   2   0.472   7.676  -3.229
   11   2HG   ABA   2          HG22      ABU   2   1.288   6.450  -2.259
   12   3HG   ABA   2          HG23      ABU   2   0.786   7.969  -1.517
   13    H    PHE   3           HN       PHE   3  -1.787   5.099   0.821
   14    HA   PHE   3           HA       PHE   3   0.327   5.934   2.511
   15   1HB   PHE   3          HB2       PHE   3  -2.082   6.213   3.056
   16   2HB   PHE   3          HB1       PHE   3  -2.215   4.469   3.248
   17    HD1  PHE   3           HD1      PHE   3  -2.335   3.781   5.422
   18    HD2  PHE   3           HD2      PHE   3   0.099   7.140   4.459
   19    HE1  PHE   3           HE1      PHE   3  -1.699   3.993   7.789
   20    HE2  PHE   3           HE2      PHE   3   0.742   7.353   6.825
   21    HZ   PHE   3           HZ       PHE   3  -0.162   5.784   8.494
   22   1HN   ABA   4          HN        ABU   4   2.109   4.749   2.686
   23    HA   ABA   4           HA       ABU   4   2.017   1.858   2.590
   24   2HB   ABA   4          HB        ABU   4   1.826   1.612   4.830
   25   1HG   ABA   4          HG21      ABU   4   1.606   3.304   6.280
   26   2HG   ABA   4          HG22      ABU   4   1.763   4.345   4.866
   27   3HG   ABA   4          HG23      ABU   4   3.176   3.994   5.862
   28    H    LEU   5           HN       LEU   5   4.294   4.303   3.843
   29    HA   LEU   5           HA       LEU   5   5.866   4.216   1.502
   30   1HB   LEU   5          HB2       LEU   5   7.417   5.708   2.668
   31   2HB   LEU   5          HB1       LEU   5   5.755   6.249   2.742
   32    HG   LEU   5           HG       LEU   5   6.832   4.696   5.052
   33   1HD1  LEU   5          HD11      LEU   5   7.737   6.724   6.047
   34   2HD1  LEU   5          HD12      LEU   5   7.382   7.621   4.569
   35   3HD1  LEU   5          HD13      LEU   5   8.586   6.333   4.551
   36   1HD2  LEU   5          HD21      LEU   5   4.548   6.363   4.440
   37   2HD2  LEU   5          HD22      LEU   5   5.398   6.934   5.875
   38   3HD2  LEU   5          HD23      LEU   5   4.813   5.274   5.803
   39    HA   PRO   6           HA       PRO   6   9.102   1.737   4.045
   40   1HB   PRO   6          HB2       PRO   6   7.667   0.116   5.984
   41   2HB   PRO   6          HB1       PRO   6   8.960   1.287   6.261
   42   1HG   PRO   6          HG2       PRO   6   6.408   1.712   7.074
   43   2HG   PRO   6          HG1       PRO   6   7.488   3.032   6.583
   44   1HD   PRO   6          HD2       PRO   6   5.361   1.639   4.984
   45   2HD   PRO   6          HD1       PRO   6   5.676   3.371   5.138
   46    H    GLY   7           HN       GLY   7   9.309  -0.861   4.625
   47   1HA   GLY   7          HA2       GLY   7   7.901  -2.135   2.367
   48   2HA   GLY   7          HA1       GLY   7   9.519  -2.563   2.897
   49    H    GLY   8           HN       GLY   8   9.801  -3.832   4.728
   50   1HA   GLY   8          HA2       GLY   8   9.263  -5.533   6.180
   51   2HA   GLY   8          HA1       GLY   8   7.728  -4.712   6.425
   52    H    GLY   9           HN       GLY   9   8.990  -6.017   3.408
   53   1HA   GLY   9          HA2       GLY   9   8.267  -8.229   2.576
   54   2HA   GLY   9          HA1       GLY   9   6.736  -7.933   3.390
   55    H    GLY  10           HN       GLY  10   8.590  -5.582   1.531
   56   1HA   GLY  10          HA2       GLY  10   8.032  -5.113  -0.823
   57   2HA   GLY  10          HA1       GLY  10   6.367  -5.517  -0.415
   58    H    VAL  11           HN       VAL  11   5.150  -4.093   0.827
   59    HA   VAL  11           HA       VAL  11   6.261  -1.563   1.725
   60    HB   VAL  11           HB       VAL  11   4.344  -0.278   0.613
   61   1HG1  VAL  11          HG11      VAL  11   5.736  -0.469  -1.719
   62   2HG1  VAL  11          HG12      VAL  11   6.894  -1.142  -0.572
   63   3HG1  VAL  11          HG13      VAL  11   6.248   0.477  -0.321
   64   1HG2  VAL  11          HG21      VAL  11   3.151  -1.138  -1.132
   65   2HG2  VAL  11          HG22      VAL  11   3.405  -2.618  -0.212
   66   3HG2  VAL  11          HG23      VAL  11   4.424  -2.261  -1.605
   67    H    CYS  12           HN       CYS  12   5.038  -0.533   3.121
   68    HA   CYS  12           HA       CYS  12   3.198  -2.007   4.704
   69   1HB   CYS  12          HB2       CYS  12   4.298  -0.482   5.960
   70   2HB   CYS  12          HB1       CYS  12   4.490   0.637   4.631
   71   1HN   ABA  13          HN        ABU  13   0.947  -1.780   4.823
   72    HA   ABA  13           HA       ABU  13  -0.523   0.054   3.199
   73   2HB   ABA  13          HB        ABU  13  -1.646  -2.584   4.146
   74   1HG   ABA  13          HG21      ABU  13  -0.720  -1.917   6.158
   75   2HG   ABA  13          HG22      ABU  13  -2.317  -1.175   6.229
   76   3HG   ABA  13          HG23      ABU  13  -0.911  -0.200   5.801
   77    H    LEU  14           HN       LEU  14   0.544  -3.293   2.798
   78    HA   LEU  14           HA       LEU  14   0.623  -2.974   0.006
   79   1HB   LEU  14          HB2       LEU  14   2.232  -4.360   1.059
   80   2HB   LEU  14          HB1       LEU  14   0.991  -5.324   1.841
   81    HG   LEU  14           HG       LEU  14   0.299  -6.140  -0.382
   82   1HD1  LEU  14          HD11      LEU  14   2.749  -4.643  -1.281
   83   2HD1  LEU  14          HD12      LEU  14   1.085  -4.393  -1.810
   84   3HD1  LEU  14          HD13      LEU  14   1.935  -5.876  -2.246
   85   1HD2  LEU  14          HD21      LEU  14   2.485  -6.894   1.192
   86   2HD2  LEU  14          HD22      LEU  14   3.034  -7.013  -0.479
   87   3HD2  LEU  14          HD23      LEU  14   1.596  -7.892   0.043
   88   1HN   ABA  15          HN        ABU  15  -1.451  -2.481  -0.681
   89    HA   ABA  15           HA       ABU  15  -3.184  -4.847  -0.958
   90   2HB   ABA  15          HB        ABU  15  -3.968  -3.762  -3.071
   91   1HG   ABA  15          HG21      ABU  15  -1.566  -5.132  -2.503
   92   2HG   ABA  15          HG22      ABU  15  -1.205  -3.950  -3.762
   93   3HG   ABA  15          HG23      ABU  15  -2.493  -5.131  -4.004
   94   1HN   DHA  16          HN        DHA  16  -5.434  -4.488  -1.124
   95   2HB   DHA  16          HB1       DHA  16  -7.509  -3.189  -2.069
   96   3HB   DHA  16          HB2       DHA  16  -8.482  -2.335  -0.719
   97    H    GLU  17           HN       GLU  17  -5.261  -3.806   1.724
   98    HA   GLU  17           HA       GLU  17  -6.822  -2.733   3.793
   99   1HB   GLU  17          HB2       GLU  17  -5.133  -4.526   4.090
  100   2HB   GLU  17          HB1       GLU  17  -3.858  -3.351   3.806
  101   1HG   GLU  17          HG2       GLU  17  -4.127  -3.824   6.171
  102   2HG   GLU  17          HG1       GLU  17  -4.504  -2.141   5.810
  103    H    CYS  18           HN       CYS  18  -4.063  -1.403   2.005
  104    HA   CYS  18           HA       CYS  18  -4.780   1.218   3.112
  105   1HB   CYS  18          HB2       CYS  18  -1.940   0.502   2.538
  106   2HB   CYS  18          HB1       CYS  18  -2.538   1.897   3.394
  107    H    ILE  19           HN       ILE  19  -2.124   0.366   0.938
  108    HA   ILE  19           HA       ILE  19  -2.486   2.586  -0.568
  109    HB   ILE  19           HB       ILE  19  -0.888   1.771  -2.141
  110   1HG1  ILE  19          HG12      ILE  19  -1.213  -0.943  -0.859
  111   2HG1  ILE  19          HG11      ILE  19  -1.801  -0.499  -2.458
  112   1HG2  ILE  19          HG21      ILE  19  -0.100   0.715   0.554
  113   2HG2  ILE  19          HG22      ILE  19  -0.210   2.434   0.179
  114   3HG2  ILE  19          HG23      ILE  19   0.941   1.414  -0.686
  115   1HD1  ILE  19          HD11      ILE  19   1.052  -0.007  -2.023
  116   2HD1  ILE  19          HD12      ILE  19   0.216  -0.735  -3.394
  117   3HD1  ILE  19          HD13      ILE  19   0.567  -1.702  -1.961
  118   1HN   TEE  20          HN        TEA  20  -3.954  -0.465  -0.997
  119    HB2  TEE  20           HB2      TEA  20  -5.082  -2.421  -2.639
  120    HA   TEE  20           HA       TEA  20  -5.103  -1.166  -2.156
  Start of MODEL    9
    1   1H    CYS   1          HT1       CYS   1   5.032   8.473  -0.802
    2   2H    CYS   1          HT2       CYS   1   5.127   6.907  -0.161
    3   3H    CYS   1          HT3       CYS   1   4.355   8.136   0.716
    4    HA   CYS   1           HA       CYS   1   2.498   7.273  -0.119
    5   1HB   CYS   1          HB2       CYS   1   2.628   9.429  -1.202
    6   2HB   CYS   1          HB1       CYS   1   3.613   8.764  -2.499
    7   1HN   ABA   2          HN        ABU   2   2.382   4.481  -2.275
    8    HA   ABA   2           HA       ABU   2   0.271   4.940  -1.599
    9   2HB   ABA   2          HB        ABU   2  -0.077   7.468  -0.772
   10   1HG   ABA   2          HG21      ABU   2  -0.580   7.997  -3.183
   11   2HG   ABA   2          HG22      ABU   2  -1.330   6.532  -2.552
   12   3HG   ABA   2          HG23      ABU   2   0.093   6.415  -3.586
   13    H    PHE   3           HN       PHE   3  -0.948   4.928   0.278
   14    HA   PHE   3           HA       PHE   3   0.200   5.634   2.818
   15   1HB   PHE   3          HB2       PHE   3  -2.257   5.666   2.403
   16   2HB   PHE   3          HB1       PHE   3  -2.227   3.913   2.248
   17    HD1  PHE   3           HD1      PHE   3  -3.549   3.243   4.052
   18    HD2  PHE   3           HD2      PHE   3  -0.365   5.990   4.689
   19    HE1  PHE   3           HE1      PHE   3  -3.849   3.017   6.481
   20    HE2  PHE   3           HE2      PHE   3  -0.650   5.762   7.127
   21    HZ   PHE   3           HZ       PHE   3  -2.397   4.273   8.021
   22   1HN   ABA   4          HN        ABU   4   1.845   4.534   3.580
   23    HA   ABA   4           HA       ABU   4   2.036   1.654   3.021
   24   2HB   ABA   4          HB        ABU   4   2.831   1.172   5.242
   25   1HG   ABA   4          HG21      ABU   4   0.307   2.805   5.293
   26   2HG   ABA   4          HG22      ABU   4   0.858   1.808   6.641
   27   3HG   ABA   4          HG23      ABU   4   0.458   1.060   5.093
   28    H    LEU   5           HN       LEU   5   3.922   4.258   4.566
   29    HA   LEU   5           HA       LEU   5   5.692   4.495   2.417
   30   1HB   LEU   5          HB2       LEU   5   7.008   5.964   3.928
   31   2HB   LEU   5          HB1       LEU   5   5.316   6.374   3.760
   32    HG   LEU   5           HG       LEU   5   5.130   4.934   5.991
   33   1HD1  LEU   5          HD11      LEU   5   7.989   5.797   5.843
   34   2HD1  LEU   5          HD12      LEU   5   7.313   4.259   6.380
   35   3HD1  LEU   5          HD13      LEU   5   7.159   5.693   7.397
   36   1HD2  LEU   5          HD21      LEU   5   5.480   7.749   5.359
   37   2HD2  LEU   5          HD22      LEU   5   5.929   7.351   7.017
   38   3HD2  LEU   5          HD23      LEU   5   4.314   6.962   6.423
   39    HA   PRO   6           HA       PRO   6   8.990   2.071   4.860
   40   1HB   PRO   6          HB2       PRO   6   7.773   0.016   6.456
   41   2HB   PRO   6          HB1       PRO   6   8.719   1.403   6.997
   42   1HG   PRO   6          HG2       PRO   6   6.046   1.091   7.500
   43   2HG   PRO   6          HG1       PRO   6   6.865   2.664   7.426
   44   1HD   PRO   6          HD2       PRO   6   5.258   1.258   5.317
   45   2HD   PRO   6          HD1       PRO   6   5.223   2.962   5.792
   46    H    GLY   7           HN       GLY   7  10.063   0.110   4.347
   47   1HA   GLY   7          HA2       GLY   7   8.556  -1.500   2.388
   48   2HA   GLY   7          HA1       GLY   7  10.287  -1.199   2.330
   49    H    GLY   8           HN       GLY   8   7.788  -2.747   4.307
   50   1HA   GLY   8          HA2       GLY   8   9.795  -4.772   5.079
   51   2HA   GLY   8          HA1       GLY   8   8.396  -4.342   6.058
   52    H    GLY   9           HN       GLY   9   9.566  -6.142   3.357
   53   1HA   GLY   9          HA2       GLY   9   8.597  -8.012   2.325
   54   2HA   GLY   9          HA1       GLY   9   7.112  -7.717   3.228
   55    H    GLY  10           HN       GLY  10   8.927  -5.370   1.385
   56   1HA   GLY  10          HA2       GLY  10   8.346  -4.674  -0.871
   57   2HA   GLY  10          HA1       GLY  10   6.694  -5.177  -0.533
   58    H    VAL  11           HN       VAL  11   5.362  -3.891   0.661
   59    HA   VAL  11           HA       VAL  11   6.348  -1.436   1.886
   60    HB   VAL  11           HB       VAL  11   4.494  -0.084   0.830
   61   1HG1  VAL  11          HG11      VAL  11   7.033  -0.863  -0.374
   62   2HG1  VAL  11          HG12      VAL  11   6.334   0.739  -0.142
   63   3HG1  VAL  11          HG13      VAL  11   5.878  -0.227  -1.546
   64   1HG2  VAL  11          HG21      VAL  11   3.012  -1.145  -0.447
   65   2HG2  VAL  11          HG22      VAL  11   4.000  -2.606  -0.476
   66   3HG2  VAL  11          HG23      VAL  11   4.274  -1.334  -1.667
   67    H    CYS  12           HN       CYS  12   4.935  -0.515   3.249
   68    HA   CYS  12           HA       CYS  12   3.064  -2.259   4.540
   69   1HB   CYS  12          HB2       CYS  12   4.053  -0.910   6.073
   70   2HB   CYS  12          HB1       CYS  12   4.280   0.402   4.940
   71   1HN   ABA  13          HN        ABU  13   0.795  -1.979   4.572
   72    HA   ABA  13           HA       ABU  13  -0.515   0.016   2.979
   73   2HB   ABA  13          HB        ABU  13  -1.823  -2.599   3.668
   74   1HG   ABA  13          HG21      ABU  13  -1.009  -2.266   5.781
   75   2HG   ABA  13          HG22      ABU  13  -2.467  -1.279   5.862
   76   3HG   ABA  13          HG23      ABU  13  -0.901  -0.516   5.588
   77    H    LEU  14           HN       LEU  14   0.581  -3.274   2.474
   78    HA   LEU  14           HA       LEU  14   0.550  -2.909  -0.345
   79   1HB   LEU  14          HB2       LEU  14   2.335  -4.148   0.641
   80   2HB   LEU  14          HB1       LEU  14   1.217  -5.233   1.445
   81    HG   LEU  14           HG       LEU  14   0.510  -6.076  -0.750
   82   1HD1  LEU  14          HD11      LEU  14   0.964  -4.828  -2.543
   83   2HD1  LEU  14          HD12      LEU  14   2.625  -5.408  -2.417
   84   3HD1  LEU  14          HD13      LEU  14   2.164  -3.882  -1.663
   85   1HD2  LEU  14          HD21      LEU  14   3.029  -6.480   0.568
   86   2HD2  LEU  14          HD22      LEU  14   3.177  -6.797  -1.160
   87   3HD2  LEU  14          HD23      LEU  14   1.968  -7.658  -0.206
   88   1HN   ABA  15          HN        ABU  15  -1.717  -2.533  -0.672
   89    HA   ABA  15           HA       ABU  15  -3.303  -5.014  -0.612
   90   2HB   ABA  15          HB        ABU  15  -4.125  -3.313  -2.790
   91   1HG   ABA  15          HG21      ABU  15  -1.225  -4.112  -2.729
   92   2HG   ABA  15          HG22      ABU  15  -1.912  -2.515  -3.028
   93   3HG   ABA  15          HG23      ABU  15  -2.094  -3.792  -4.229
   94   1HN   DHA  16          HN        DHA  16  -5.556  -4.734  -0.630
   95   2HB   DHA  16          HB1       DHA  16  -7.696  -3.663  -1.702
   96   3HB   DHA  16          HB2       DHA  16  -8.645  -2.611  -0.480
   97    H    GLU  17           HN       GLU  17  -5.416  -3.625   2.120
   98    HA   GLU  17           HA       GLU  17  -7.038  -2.194   3.920
   99   1HB   GLU  17          HB2       GLU  17  -5.532  -4.022   4.594
  100   2HB   GLU  17          HB1       GLU  17  -4.144  -3.008   4.228
  101   1HG   GLU  17          HG2       GLU  17  -4.499  -3.011   6.587
  102   2HG   GLU  17          HG1       GLU  17  -4.902  -1.415   5.957
  103    H    CYS  18           HN       CYS  18  -4.222  -1.234   2.026
  104    HA   CYS  18           HA       CYS  18  -4.691   1.504   2.987
  105   1HB   CYS  18          HB2       CYS  18  -1.927   0.614   2.357
  106   2HB   CYS  18          HB1       CYS  18  -2.445   1.969   3.327
  107    H    ILE  19           HN       ILE  19  -2.125   0.395   0.889
  108    HA   ILE  19           HA       ILE  19  -2.386   2.550  -0.766
  109    HB   ILE  19           HB       ILE  19  -0.462   0.737  -0.370
  110   1HG1  ILE  19          HG12      ILE  19  -0.246   3.069  -1.217
  111   2HG1  ILE  19          HG11      ILE  19   0.880   1.931  -1.947
  112   1HG2  ILE  19          HG21      ILE  19  -0.812   0.195  -3.236
  113   2HG2  ILE  19          HG22      ILE  19  -1.878  -0.682  -2.139
  114   3HG2  ILE  19          HG23      ILE  19  -0.129  -0.812  -1.957
  115   1HD1  ILE  19          HD11      ILE  19  -1.177   3.559  -3.164
  116   2HD1  ILE  19          HD12      ILE  19  -1.263   1.865  -3.646
  117   3HD1  ILE  19          HD13      ILE  19   0.229   2.775  -3.884
  118   1HN   TEE  20          HN        TEA  20  -3.828  -0.561  -1.071
  119    HB2  TEE  20           HB2      TEA  20  -3.843  -2.140  -3.548
  120    HA   TEE  20           HA       TEA  20  -5.609  -0.697  -2.014
  Start of MODEL   10
    1   1H    CYS   1          HT1       CYS   1   1.536   7.045  -5.460
    2   2H    CYS   1          HT2       CYS   1   2.968   6.619  -4.651
    3   3H    CYS   1          HT3       CYS   1   2.679   8.237  -5.071
    4    HA   CYS   1           HA       CYS   1   1.195   8.590  -3.414
    5   1HB   CYS   1          HB2       CYS   1   0.041   6.399  -4.374
    6   2HB   CYS   1          HB1       CYS   1   0.736   5.678  -2.929
    7   1HN   ABA   2          HN        ABU   2   2.825   6.749  -0.420
    8    HA   ABA   2           HA       ABU   2   0.392   5.796  -1.438
    9   2HB   ABA   2          HB        ABU   2  -0.037   8.396  -0.021
   10   1HG   ABA   2          HG21      ABU   2  -2.092   8.064  -1.798
   11   2HG   ABA   2          HG22      ABU   2  -2.104   7.600  -0.098
   12   3HG   ABA   2          HG23      ABU   2  -1.705   6.402  -1.327
   13    H    PHE   3           HN       PHE   3  -1.187   5.492   0.456
   14    HA   PHE   3           HA       PHE   3  -0.251   5.821   3.114
   15   1HB   PHE   3          HB2       PHE   3  -2.675   5.485   2.292
   16   2HB   PHE   3          HB1       PHE   3  -2.300   3.765   2.300
   17    HD1  PHE   3           HD1      PHE   3  -3.634   2.954   4.028
   18    HD2  PHE   3           HD2      PHE   3  -1.174   6.357   4.710
   19    HE1  PHE   3           HE1      PHE   3  -4.139   2.831   6.432
   20    HE2  PHE   3           HE2      PHE   3  -1.678   6.244   7.115
   21    HZ   PHE   3           HZ       PHE   3  -3.205   4.536   7.970
   22   1HN   ABA   4          HN        ABU   4   1.735   4.979   3.363
   23    HA   ABA   4           HA       ABU   4   2.357   2.270   2.532
   24   2HB   ABA   4          HB        ABU   4   3.417   2.019   4.994
   25   1HG   ABA   4          HG21      ABU   4   2.034   4.256   5.495
   26   2HG   ABA   4          HG22      ABU   4   2.276   2.999   6.708
   27   3HG   ABA   4          HG23      ABU   4   0.763   3.072   5.804
   28    H    LEU   5           HN       LEU   5   4.258   3.740   5.068
   29    HA   LEU   5           HA       LEU   5   5.659   5.624   3.648
   30   1HB   LEU   5          HB2       LEU   5   6.371   4.020   6.064
   31   2HB   LEU   5          HB1       LEU   5   7.548   5.107   5.359
   32    HG   LEU   5           HG       LEU   5   5.859   6.963   5.637
   33   1HD1  LEU   5          HD11      LEU   5   4.168   6.476   7.473
   34   2HD1  LEU   5          HD12      LEU   5   4.415   4.773   7.084
   35   3HD1  LEU   5          HD13      LEU   5   3.804   5.881   5.853
   36   1HD2  LEU   5          HD21      LEU   5   7.380   7.261   7.254
   37   2HD2  LEU   5          HD22      LEU   5   7.374   5.559   7.715
   38   3HD2  LEU   5          HD23      LEU   5   6.122   6.642   8.322
   39    HA   PRO   6           HA       PRO   6   9.287   2.407   2.820
   40   1HB   PRO   6          HB2       PRO   6   7.606  -0.038   2.541
   41   2HB   PRO   6          HB1       PRO   6   9.246   0.134   3.173
   42   1HG   PRO   6          HG2       PRO   6   7.204  -0.228   4.830
   43   2HG   PRO   6          HG1       PRO   6   8.512   0.900   5.241
   44   1HD   PRO   6          HD2       PRO   6   5.752   1.470   4.248
   45   2HD   PRO   6          HD1       PRO   6   6.725   2.351   5.444
   46    H    GLY   7           HN       GLY   7   9.978   2.106   0.743
   47   1HA   GLY   7          HA2       GLY   7   7.885   2.009  -1.343
   48   2HA   GLY   7          HA1       GLY   7   9.248   3.111  -1.436
   49    H    GLY   8           HN       GLY   8   8.131  -0.099  -1.975
   50   1HA   GLY   8          HA2       GLY   8  10.155  -0.694  -3.819
   51   2HA   GLY   8          HA1       GLY   8  10.570  -1.455  -2.290
   52    H    GLY   9           HN       GLY   9  10.340  -3.523  -3.193
   53   1HA   GLY   9          HA2       GLY   9   7.895  -4.409  -4.389
   54   2HA   GLY   9          HA1       GLY   9   9.200  -5.432  -3.800
   55    H    GLY  10           HN       GLY  10   9.153  -4.277  -1.132
   56   1HA   GLY  10          HA2       GLY  10   6.660  -5.522  -0.150
   57   2HA   GLY  10          HA1       GLY  10   8.185  -5.529   0.729
   58    H    VAL  11           HN       VAL  11   5.308  -3.799   0.041
   59    HA   VAL  11           HA       VAL  11   6.286  -1.510   1.621
   60    HB   VAL  11           HB       VAL  11   4.472  -0.166   0.564
   61   1HG1  VAL  11          HG11      VAL  11   6.210   0.457  -0.685
   62   2HG1  VAL  11          HG12      VAL  11   5.667  -0.701  -1.897
   63   3HG1  VAL  11          HG13      VAL  11   6.876  -1.175  -0.703
   64   1HG2  VAL  11          HG21      VAL  11   3.099  -0.960  -1.113
   65   2HG2  VAL  11          HG22      VAL  11   3.220  -2.377  -0.071
   66   3HG2  VAL  11          HG23      VAL  11   4.192  -2.279  -1.540
   67    H    CYS  12           HN       CYS  12   4.950  -0.498   2.981
   68    HA   CYS  12           HA       CYS  12   3.161  -2.093   4.533
   69   1HB   CYS  12          HB2       CYS  12   4.210  -0.560   5.844
   70   2HB   CYS  12          HB1       CYS  12   4.338   0.616   4.559
   71   1HN   ABA  13          HN        ABU  13   0.922  -1.958   4.575
   72    HA   ABA  13           HA       ABU  13  -0.524  -0.059   3.003
   73   2HB   ABA  13          HB        ABU  13  -1.650  -2.700   3.935
   74   1HG   ABA  13          HG21      ABU  13  -0.925  -0.304   5.572
   75   2HG   ABA  13          HG22      ABU  13  -0.772  -2.019   5.955
   76   3HG   ABA  13          HG23      ABU  13  -2.357  -1.247   5.992
   77    H    LEU  14           HN       LEU  14   0.487  -3.410   2.598
   78    HA   LEU  14           HA       LEU  14   0.547  -3.118  -0.219
   79   1HB   LEU  14          HB2       LEU  14   2.219  -4.436   0.833
   80   2HB   LEU  14          HB1       LEU  14   1.023  -5.414   1.665
   81    HG   LEU  14           HG       LEU  14   0.309  -6.305  -0.525
   82   1HD1  LEU  14          HD11      LEU  14   2.614  -4.638  -1.480
   83   2HD1  LEU  14          HD12      LEU  14   0.958  -4.684  -2.087
   84   3HD1  LEU  14          HD13      LEU  14   2.042  -6.045  -2.379
   85   1HD2  LEU  14          HD21      LEU  14   1.834  -7.553   0.894
   86   2HD2  LEU  14          HD22      LEU  14   3.208  -6.699   0.193
   87   3HD2  LEU  14          HD23      LEU  14   2.245  -7.788  -0.805
   88   1HN   ABA  15          HN        ABU  15  -1.657  -2.623  -0.677
   89    HA   ABA  15           HA       ABU  15  -3.405  -4.999  -0.663
   90   2HB   ABA  15          HB        ABU  15  -4.302  -3.942  -2.874
   91   1HG   ABA  15          HG21      ABU  15  -1.726  -5.472  -2.603
   92   2HG   ABA  15          HG22      ABU  15  -2.559  -5.242  -4.140
   93   3HG   ABA  15          HG23      ABU  15  -3.354  -6.113  -2.832
   94   1HN   DHA  16          HN        DHA  16  -5.666  -4.518  -0.855
   95   2HB   DHA  16          HB1       DHA  16  -7.574  -2.923  -1.963
   96   3HB   DHA  16          HB2       DHA  16  -8.454  -1.946  -0.633
   97    H    GLU  17           HN       GLU  17  -5.358  -3.708   1.832
   98    HA   GLU  17           HA       GLU  17  -6.862  -2.561   3.916
   99   1HB   GLU  17          HB2       GLU  17  -5.424  -4.449   4.336
  100   2HB   GLU  17          HB1       GLU  17  -4.009  -3.548   3.815
  101   1HG   GLU  17          HG2       GLU  17  -4.103  -2.149   5.742
  102   2HG   GLU  17          HG1       GLU  17  -5.667  -2.814   6.211
  103    H    CYS  18           HN       CYS  18  -4.337  -1.287   1.877
  104    HA   CYS  18           HA       CYS  18  -4.735   1.316   3.135
  105   1HB   CYS  18          HB2       CYS  18  -1.960   0.460   2.467
  106   2HB   CYS  18          HB1       CYS  18  -2.462   1.831   3.419
  107    H    ILE  19           HN       ILE  19  -2.142   0.368   1.006
  108    HA   ILE  19           HA       ILE  19  -2.424   2.623  -0.528
  109    HB   ILE  19           HB       ILE  19  -0.484   0.764  -0.139
  110   1HG1  ILE  19          HG12      ILE  19  -0.160   3.148  -0.545
  111   2HG1  ILE  19          HG11      ILE  19   0.938   2.177  -1.518
  112   1HG2  ILE  19          HG21      ILE  19  -0.404   0.626  -3.025
  113   2HG2  ILE  19          HG22      ILE  19  -1.767  -0.255  -2.338
  114   3HG2  ILE  19          HG23      ILE  19  -0.124  -0.627  -1.817
  115   1HD1  ILE  19          HD11      ILE  19  -0.801   4.187  -2.368
  116   2HD1  ILE  19          HD12      ILE  19  -1.455   2.668  -2.978
  117   3HD1  ILE  19          HD13      ILE  19   0.204   3.129  -3.358
  118   1HN   TEE  20          HN        TEA  20  -3.740  -0.521  -1.044
  119    HB2  TEE  20           HB2      TEA  20  -3.924  -2.289  -3.198
  120    HA   TEE  20           HA       TEA  20  -4.984  -1.232  -2.297
  Start of MODEL   11
    1   1H    CYS   1          HT1       CYS   1   4.452   8.503   0.901
    2   2H    CYS   1          HT2       CYS   1   4.707   9.325  -0.559
    3   3H    CYS   1          HT3       CYS   1   5.296   7.748  -0.360
    4    HA   CYS   1           HA       CYS   1   2.628   7.531   0.173
    5   1HB   CYS   1          HB2       CYS   1   2.841   9.907  -1.084
    6   2HB   CYS   1          HB1       CYS   1   2.751   8.847  -2.488
    7   1HN   ABA   2          HN        ABU   2   2.785   4.915  -2.255
    8    HA   ABA   2           HA       ABU   2   0.653   4.959  -1.536
    9   2HB   ABA   2          HB        ABU   2  -0.169   7.357  -0.730
   10   1HG   ABA   2          HG21      ABU   2  -1.141   6.216  -2.571
   11   2HG   ABA   2          HG22      ABU   2   0.314   6.413  -3.547
   12   3HG   ABA   2          HG23      ABU   2  -0.676   7.818  -3.145
   13    H    PHE   3           HN       PHE   3  -0.658   4.931   0.328
   14    HA   PHE   3           HA       PHE   3   0.347   5.671   2.908
   15   1HB   PHE   3          HB2       PHE   3  -2.090   5.356   2.331
   16   2HB   PHE   3          HB1       PHE   3  -1.790   3.623   2.264
   17    HD1  PHE   3           HD1      PHE   3  -3.289   3.014   4.023
   18    HD2  PHE   3           HD2      PHE   3  -0.217   5.878   4.705
   19    HE1  PHE   3           HE1      PHE   3  -3.674   2.845   6.450
   20    HE2  PHE   3           HE2      PHE   3  -0.598   5.718   7.129
   21    HZ   PHE   3           HZ       PHE   3  -2.404   4.235   7.995
   22   1HN   ABA   4          HN        ABU   4   2.097   4.767   3.699
   23    HA   ABA   4           HA       ABU   4   3.055   2.250   2.718
   24   2HB   ABA   4          HB        ABU   4   2.373   0.896   4.377
   25   1HG   ABA   4          HG21      ABU   4   0.978   3.208   5.129
   26   2HG   ABA   4          HG22      ABU   4   1.759   2.634   6.602
   27   3HG   ABA   4          HG23      ABU   4   0.693   1.563   5.694
   28    H    LEU   5           HN       LEU   5   5.312   1.996   3.120
   29    HA   LEU   5           HA       LEU   5   6.557   4.563   3.727
   30   1HB   LEU   5          HB2       LEU   5   7.462   1.974   4.977
   31   2HB   LEU   5          HB1       LEU   5   8.436   3.429   4.934
   32    HG   LEU   5           HG       LEU   5   5.729   3.293   6.254
   33   1HD1  LEU   5          HD11      LEU   5   8.220   3.391   7.845
   34   2HD1  LEU   5          HD12      LEU   5   7.803   1.843   7.105
   35   3HD1  LEU   5          HD13      LEU   5   6.671   2.628   8.205
   36   1HD2  LEU   5          HD21      LEU   5   7.707   5.225   7.172
   37   2HD2  LEU   5          HD22      LEU   5   6.008   5.455   6.750
   38   3HD2  LEU   5          HD23      LEU   5   7.240   5.454   5.485
   39    HA   PRO   6           HA       PRO   6   9.760   2.131   1.056
   40   1HB   PRO   6          HB2       PRO   6   8.475  -0.488   0.600
   41   2HB   PRO   6          HB1       PRO   6  10.153  -0.112   1.006
   42   1HG   PRO   6          HG2       PRO   6   8.519  -1.204   2.808
   43   2HG   PRO   6          HG1       PRO   6   9.711   0.024   3.274
   44   1HD   PRO   6          HD2       PRO   6   6.766   0.325   2.813
   45   2HD   PRO   6          HD1       PRO   6   7.780   1.006   4.101
   46    H    GLY   7           HN       GLY   7   9.829   1.589  -1.269
   47   1HA   GLY   7          HA2       GLY   7   7.296   2.395  -2.548
   48   2HA   GLY   7          HA1       GLY   7   8.899   2.704  -3.201
   49    H    GLY   8           HN       GLY   8   9.705  -0.105  -2.435
   50   1HA   GLY   8          HA2       GLY   8   8.233  -1.502  -4.587
   51   2HA   GLY   8          HA1       GLY   8   9.982  -1.612  -4.429
   52    H    GLY   9           HN       GLY   9   7.932  -3.720  -4.381
   53   1HA   GLY   9          HA2       GLY   9   7.668  -5.731  -3.293
   54   2HA   GLY   9          HA1       GLY   9   9.023  -5.274  -2.268
   55    H    GLY  10           HN       GLY  10   8.434  -5.511  -0.220
   56   1HA   GLY  10          HA2       GLY  10   5.759  -5.265   0.730
   57   2HA   GLY  10          HA1       GLY  10   7.209  -5.352   1.723
   58    H    VAL  11           HN       VAL  11   4.931  -3.283   0.149
   59    HA   VAL  11           HA       VAL  11   6.409  -0.880   0.694
   60    HB   VAL  11           HB       VAL  11   4.248   0.208  -0.164
   61   1HG1  VAL  11          HG11      VAL  11   4.843  -0.375  -2.528
   62   2HG1  VAL  11          HG12      VAL  11   5.936  -1.602  -1.892
   63   3HG1  VAL  11          HG13      VAL  11   6.221   0.101  -1.533
   64   1HG2  VAL  11          HG21      VAL  11   3.668  -2.452  -1.380
   65   2HG2  VAL  11          HG22      VAL  11   2.607  -1.064  -1.150
   66   3HG2  VAL  11          HG23      VAL  11   3.045  -2.075   0.224
   67    H    CYS  12           HN       CYS  12   4.058  -2.644   2.340
   68    HA   CYS  12           HA       CYS  12   3.139  -2.305   4.418
   69   1HB   CYS  12          HB2       CYS  12   4.865  -0.980   5.283
   70   2HB   CYS  12          HB1       CYS  12   4.637   0.266   4.084
   71   1HN   ABA  13          HN        ABU  13   1.012  -2.288   4.354
   72    HA   ABA  13           HA       ABU  13  -0.481  -0.111   3.125
   73   2HB   ABA  13          HB        ABU  13  -1.666  -2.777   3.892
   74   1HG   ABA  13          HG21      ABU  13  -0.565  -2.255   5.890
   75   2HG   ABA  13          HG22      ABU  13  -2.205  -1.648   6.118
   76   3HG   ABA  13          HG23      ABU  13  -0.896  -0.532   5.731
   77    H    LEU  14           HN       LEU  14   0.621  -3.362   2.455
   78    HA   LEU  14           HA       LEU  14   0.397  -2.925  -0.337
   79   1HB   LEU  14          HB2       LEU  14   2.237  -4.187   0.456
   80   2HB   LEU  14          HB1       LEU  14   1.199  -5.271   1.362
   81    HG   LEU  14           HG       LEU  14   0.309  -6.139  -0.756
   82   1HD1  LEU  14          HD11      LEU  14   2.396  -5.336  -2.514
   83   2HD1  LEU  14          HD12      LEU  14   1.637  -3.888  -1.847
   84   3HD1  LEU  14          HD13      LEU  14   0.658  -5.093  -2.684
   85   1HD2  LEU  14          HD21      LEU  14   1.838  -7.671  -0.201
   86   2HD2  LEU  14          HD22      LEU  14   3.027  -6.445   0.236
   87   3HD2  LEU  14          HD23      LEU  14   2.844  -6.934  -1.448
   88   1HN   ABA  15          HN        ABU  15  -1.742  -2.648  -0.860
   89    HA   ABA  15           HA       ABU  15  -3.454  -5.032  -0.584
   90   2HB   ABA  15          HB        ABU  15  -4.474  -3.988  -2.822
   91   1HG   ABA  15          HG21      ABU  15  -2.200  -5.895  -2.413
   92   2HG   ABA  15          HG22      ABU  15  -2.867  -5.598  -4.020
   93   3HG   ABA  15          HG23      ABU  15  -3.899  -6.241  -2.742
   94   1HN   DHA  16          HN        DHA  16  -5.776  -4.484  -0.972
   95   2HB   DHA  16          HB1       DHA  16  -7.674  -2.882  -1.983
   96   3HB   DHA  16          HB2       DHA  16  -8.540  -1.933  -0.624
   97    H    GLU  17           HN       GLU  17  -5.419  -3.750   1.744
   98    HA   GLU  17           HA       GLU  17  -6.824  -2.651   3.913
   99   1HB   GLU  17          HB2       GLU  17  -5.317  -4.551   4.157
  100   2HB   GLU  17          HB1       GLU  17  -3.944  -3.555   3.697
  101   1HG   GLU  17          HG2       GLU  17  -3.941  -3.884   6.069
  102   2HG   GLU  17          HG1       GLU  17  -4.289  -2.194   5.715
  103    H    CYS  18           HN       CYS  18  -4.291  -1.376   1.857
  104    HA   CYS  18           HA       CYS  18  -4.672   1.234   3.115
  105   1HB   CYS  18          HB2       CYS  18  -1.919   0.304   2.437
  106   2HB   CYS  18          HB1       CYS  18  -2.378   1.720   3.346
  107    H    ILE  19           HN       ILE  19  -2.157   0.160   0.932
  108    HA   ILE  19           HA       ILE  19  -2.364   2.424  -0.614
  109    HB   ILE  19           HB       ILE  19  -0.430   0.662  -0.245
  110   1HG1  ILE  19          HG12      ILE  19  -0.369   2.981  -1.307
  111   2HG1  ILE  19          HG11      ILE  19   0.897   1.847  -1.767
  112   1HG2  ILE  19          HG21      ILE  19   0.089  -0.613  -2.250
  113   2HG2  ILE  19          HG22      ILE  19  -1.441  -0.106  -2.969
  114   3HG2  ILE  19          HG23      ILE  19  -1.438  -1.129  -1.530
  115   1HD1  ILE  19          HD11      ILE  19  -1.157   3.122  -3.376
  116   2HD1  ILE  19          HD12      ILE  19  -1.007   1.388  -3.650
  117   3HD1  ILE  19          HD13      ILE  19   0.397   2.433  -3.844
  118   1HN   TEE  20          HN        TEA  20  -3.829  -0.656  -1.016
  119    HB2  TEE  20           HB2      TEA  20  -4.653  -1.761  -4.537
  120    HA   TEE  20           HA       TEA  20  -5.124  -1.410  -2.294
  Start of MODEL   12
    1   1H    CYS   1          HT1       CYS   1   4.240   3.822  -4.365
    2   2H    CYS   1          HT2       CYS   1   5.210   5.054  -5.025
    3   3H    CYS   1          HT3       CYS   1   3.693   4.723  -5.696
    4    HA   CYS   1           HA       CYS   1   3.586   6.708  -4.366
    5   1HB   CYS   1          HB2       CYS   1   1.811   4.764  -4.492
    6   2HB   CYS   1          HB1       CYS   1   2.215   4.545  -2.796
    7   1HN   ABA   2          HN        ABU   2   4.495   6.007  -0.615
    8    HA   ABA   2           HA       ABU   2   1.999   5.257  -1.643
    9   2HB   ABA   2          HB        ABU   2   0.869   7.454  -1.567
   10   1HG   ABA   2          HG21      ABU   2   3.356   8.285  -0.542
   11   2HG   ABA   2          HG22      ABU   2   1.893   9.242  -0.771
   12   3HG   ABA   2          HG23      ABU   2   3.096   9.147  -2.057
   13    H    PHE   3           HN       PHE   3   0.487   5.069  -0.067
   14    HA   PHE   3           HA       PHE   3   0.945   6.087   2.592
   15   1HB   PHE   3          HB2       PHE   3  -1.352   5.525   1.682
   16   2HB   PHE   3          HB1       PHE   3  -0.897   3.827   1.771
   17    HD1  PHE   3           HD1      PHE   3  -1.993   2.798   3.496
   18    HD2  PHE   3           HD2      PHE   3  -0.457   6.721   4.088
   19    HE1  PHE   3           HE1      PHE   3  -2.728   2.727   5.844
   20    HE2  PHE   3           HE2      PHE   3  -1.187   6.659   6.436
   21    HZ   PHE   3           HZ       PHE   3  -2.291   4.661   7.330
   22   1HN   ABA   4          HN        ABU   4   2.392   5.295   3.888
   23    HA   ABA   4           HA       ABU   4   3.344   2.525   3.479
   24   2HB   ABA   4          HB        ABU   4   3.739   2.232   5.766
   25   1HG   ABA   4          HG21      ABU   4   1.311   2.339   5.303
   26   2HG   ABA   4          HG22      ABU   4   1.322   4.035   5.788
   27   3HG   ABA   4          HG23      ABU   4   1.713   2.780   6.964
   28    H    LEU   5           HN       LEU   5   5.663   2.998   5.226
   29    HA   LEU   5           HA       LEU   5   7.086   5.265   4.286
   30   1HB   LEU   5          HB2       LEU   5   8.094   2.741   5.585
   31   2HB   LEU   5          HB1       LEU   5   9.092   4.143   5.245
   32    HG   LEU   5           HG       LEU   5   6.742   4.028   7.135
   33   1HD1  LEU   5          HD11      LEU   5   9.192   3.111   7.629
   34   2HD1  LEU   5          HD12      LEU   5   8.224   3.938   8.849
   35   3HD1  LEU   5          HD13      LEU   5   9.472   4.819   7.968
   36   1HD2  LEU   5          HD21      LEU   5   8.442   6.400   7.175
   37   2HD2  LEU   5          HD22      LEU   5   6.684   6.263   7.229
   38   3HD2  LEU   5          HD23      LEU   5   7.526   6.217   5.680
   39    HA   PRO   6           HA       PRO   6   9.378   2.234   1.286
   40   1HB   PRO   6          HB2       PRO   6   8.127  -0.130   0.734
   41   2HB   PRO   6          HB1       PRO   6   9.387   0.049   1.958
   42   1HG   PRO   6          HG2       PRO   6   6.422  -0.047   2.293
   43   2HG   PRO   6          HG1       PRO   6   7.692  -0.788   3.284
   44   1HD   PRO   6          HD2       PRO   6   6.423   1.489   4.011
   45   2HD   PRO   6          HD1       PRO   6   8.117   1.162   4.429
   46    H    GLY   7           HN       GLY   7   9.049   2.105  -0.961
   47   1HA   GLY   7          HA2       GLY   7   6.346   2.952  -1.804
   48   2HA   GLY   7          HA1       GLY   7   7.830   3.504  -2.566
   49    H    GLY   8           HN       GLY   8   8.991   0.760  -2.386
   50   1HA   GLY   8          HA2       GLY   8   7.370  -0.504  -4.508
   51   2HA   GLY   8          HA1       GLY   8   9.124  -0.430  -4.586
   52    H    GLY   9           HN       GLY   9   7.422  -2.767  -4.632
   53   1HA   GLY   9          HA2       GLY   9   7.635  -4.927  -3.853
   54   2HA   GLY   9          HA1       GLY   9   8.888  -4.359  -2.758
   55    H    GLY  10           HN       GLY  10   8.248  -5.361  -0.917
   56   1HA   GLY  10          HA2       GLY  10   5.549  -5.524  -0.036
   57   2HA   GLY  10          HA1       GLY  10   6.980  -5.866   0.929
   58    H    VAL  11           HN       VAL  11   4.698  -3.436  -0.053
   59    HA   VAL  11           HA       VAL  11   5.967  -1.449   1.644
   60    HB   VAL  11           HB       VAL  11   4.331   0.141   0.756
   61   1HG1  VAL  11          HG11      VAL  11   6.038  -1.490  -1.072
   62   2HG1  VAL  11          HG12      VAL  11   6.227   0.182  -0.541
   63   3HG1  VAL  11          HG13      VAL  11   5.013  -0.227  -1.755
   64   1HG2  VAL  11          HG21      VAL  11   2.527  -1.620   0.428
   65   2HG2  VAL  11          HG22      VAL  11   3.348  -2.039  -1.075
   66   3HG2  VAL  11          HG23      VAL  11   2.695  -0.417  -0.851
   67    H    CYS  12           HN       CYS  12   4.760  -0.140   2.987
   68    HA   CYS  12           HA       CYS  12   3.197  -1.523   4.916
   69   1HB   CYS  12          HB2       CYS  12   4.514   0.088   5.859
   70   2HB   CYS  12          HB1       CYS  12   4.391   1.154   4.479
   71   1HN   ABA  13          HN        ABU  13   1.296  -2.226   3.930
   72    HA   ABA  13           HA       ABU  13  -0.523  -0.075   3.036
   73   2HB   ABA  13          HB        ABU  13  -1.426  -2.851   3.793
   74   1HG   ABA  13          HG21      ABU  13  -0.423  -2.277   5.800
   75   2HG   ABA  13          HG22      ABU  13  -2.070  -1.686   6.022
   76   3HG   ABA  13          HG23      ABU  13  -0.776  -0.561   5.607
   77    H    LEU  14           HN       LEU  14   0.765  -3.270   2.258
   78    HA   LEU  14           HA       LEU  14   0.517  -2.715  -0.508
   79   1HB   LEU  14          HB2       LEU  14   2.403  -3.943   0.238
   80   2HB   LEU  14          HB1       LEU  14   1.399  -5.112   1.076
   81    HG   LEU  14           HG       LEU  14   0.572  -5.931  -1.060
   82   1HD1  LEU  14          HD11      LEU  14   1.781  -5.255  -3.141
   83   2HD1  LEU  14          HD12      LEU  14   2.490  -3.923  -2.228
   84   3HD1  LEU  14          HD13      LEU  14   0.744  -4.004  -2.458
   85   1HD2  LEU  14          HD21      LEU  14   2.819  -6.849  -1.878
   86   2HD2  LEU  14          HD22      LEU  14   2.350  -7.184  -0.212
   87   3HD2  LEU  14          HD23      LEU  14   3.527  -5.918  -0.560
   88   1HN   ABA  15          HN        ABU  15  -1.640  -2.481  -1.015
   89    HA   ABA  15           HA       ABU  15  -3.217  -4.972  -0.975
   90   2HB   ABA  15          HB        ABU  15  -4.302  -4.033  -3.079
   91   1HG   ABA  15          HG21      ABU  15  -1.527  -5.091  -2.828
   92   2HG   ABA  15          HG22      ABU  15  -2.186  -4.746  -4.426
   93   3HG   ABA  15          HG23      ABU  15  -2.992  -5.905  -3.370
   94   1HN   DHA  16          HN        DHA  16  -5.536  -4.649  -1.149
   95   2HB   DHA  16          HB1       DHA  16  -7.671  -3.279  -2.001
   96   3HB   DHA  16          HB2       DHA  16  -8.575  -2.487  -0.566
   97    H    GLU  17           HN       GLU  17  -5.235  -4.055   1.638
   98    HA   GLU  17           HA       GLU  17  -6.679  -3.103   3.852
   99   1HB   GLU  17          HB2       GLU  17  -5.056  -4.890   4.062
  100   2HB   GLU  17          HB1       GLU  17  -3.761  -3.819   3.550
  101   1HG   GLU  17          HG2       GLU  17  -4.143  -2.464   5.589
  102   2HG   GLU  17          HG1       GLU  17  -5.328  -3.662   6.111
  103    H    CYS  18           HN       CYS  18  -4.183  -1.612   1.864
  104    HA   CYS  18           HA       CYS  18  -4.772   0.919   3.215
  105   1HB   CYS  18          HB2       CYS  18  -1.981   0.248   2.391
  106   2HB   CYS  18          HB1       CYS  18  -2.515   1.607   3.352
  107    H    ILE  19           HN       ILE  19  -2.256   0.254   0.831
  108    HA   ILE  19           HA       ILE  19  -2.858   2.524  -0.557
  109    HB   ILE  19           HB       ILE  19  -1.275   1.900  -2.229
  110   1HG1  ILE  19          HG12      ILE  19  -1.271  -0.866  -1.019
  111   2HG1  ILE  19          HG11      ILE  19  -2.039  -0.441  -2.546
  112   1HG2  ILE  19          HG21      ILE  19   0.364   2.324  -0.803
  113   2HG2  ILE  19          HG22      ILE  19   0.245   0.705  -0.116
  114   3HG2  ILE  19          HG23      ILE  19  -0.768   2.005   0.510
  115   1HD1  ILE  19          HD11      ILE  19   0.225   0.291  -3.351
  116   2HD1  ILE  19          HD12      ILE  19   0.037  -1.439  -3.066
  117   3HD1  ILE  19          HD13      ILE  19   0.892  -0.440  -1.890
  118   1HN   TEE  20          HN        TEA  20  -4.046  -0.634  -0.977
  119    HB2  TEE  20           HB2      TEA  20  -4.914  -2.566  -3.367
  120    HA   TEE  20           HA       TEA  20  -5.292  -1.461  -2.104
  Start of MODEL   13
    1   1H    CYS   1          HT1       CYS   1   4.100   9.177  -0.570
    2   2H    CYS   1          HT2       CYS   1   4.198   8.026   0.670
    3   3H    CYS   1          HT3       CYS   1   3.917   9.656   1.049
    4    HA   CYS   1           HA       CYS   1   1.924   8.215   1.181
    5   1HB   CYS   1          HB2       CYS   1   2.179  10.794   0.463
    6   2HB   CYS   1          HB1       CYS   1   1.415  10.177  -0.998
    7   1HN   ABA   2          HN        ABU   2   0.705   6.328  -1.614
    8    HA   ABA   2           HA       ABU   2  -1.020   6.442  -0.173
    9   2HB   ABA   2          HB        ABU   2  -1.085   8.622   1.309
   10   1HG   ABA   2          HG21      ABU   2  -2.256   7.830  -1.008
   11   2HG   ABA   2          HG22      ABU   2  -1.463   9.322  -1.515
   12   3HG   ABA   2          HG23      ABU   2  -2.611   9.344  -0.175
   13    H    PHE   3           HN       PHE   3  -1.618   6.006   1.972
   14    HA   PHE   3           HA       PHE   3   0.129   6.281   4.174
   15   1HB   PHE   3          HB2       PHE   3  -2.372   6.051   4.306
   16   2HB   PHE   3          HB1       PHE   3  -2.178   4.341   3.928
   17    HD1  PHE   3           HD1      PHE   3  -2.648   3.103   5.807
   18    HD2  PHE   3           HD2      PHE   3  -0.307   6.634   6.203
   19    HE1  PHE   3           HE1      PHE   3  -2.313   2.609   8.196
   20    HE2  PHE   3           HE2      PHE   3   0.033   6.147   8.589
   21    HZ   PHE   3           HZ       PHE   3  -0.978   4.141   9.592
   22   1HN   ABA   4          HN        ABU   4   2.053   5.352   4.107
   23    HA   ABA   4           HA       ABU   4   2.432   2.671   3.042
   24   2HB   ABA   4          HB        ABU   4   3.737   2.165   5.303
   25   1HG   ABA   4          HG21      ABU   4   1.412   3.553   6.545
   26   2HG   ABA   4          HG22      ABU   4   2.844   4.504   6.151
   27   3HG   ABA   4          HG23      ABU   4   2.975   3.125   7.243
   28    H    LEU   5           HN       LEU   5   4.676   3.852   5.407
   29    HA   LEU   5           HA       LEU   5   6.052   5.754   3.967
   30   1HB   LEU   5          HB2       LEU   5   7.098   3.872   6.076
   31   2HB   LEU   5          HB1       LEU   5   7.958   5.286   5.497
   32    HG   LEU   5           HG       LEU   5   5.280   5.344   6.891
   33   1HD1  LEU   5          HD11      LEU   5   7.444   4.689   8.183
   34   2HD1  LEU   5          HD12      LEU   5   6.348   5.895   8.857
   35   3HD1  LEU   5          HD13      LEU   5   7.823   6.405   8.037
   36   1HD2  LEU   5          HD21      LEU   5   5.215   7.579   6.578
   37   2HD2  LEU   5          HD22      LEU   5   6.189   7.184   5.161
   38   3HD2  LEU   5          HD23      LEU   5   6.969   7.750   6.639
   39    HA   PRO   6           HA       PRO   6   9.288   2.472   2.463
   40   1HB   PRO   6          HB2       PRO   6   8.399  -0.121   2.302
   41   2HB   PRO   6          HB1       PRO   6   9.340   0.523   3.651
   42   1HG   PRO   6          HG2       PRO   6   6.385   0.116   3.421
   43   2HG   PRO   6          HG1       PRO   6   7.460  -0.204   4.797
   44   1HD   PRO   6          HD2       PRO   6   5.904   1.985   4.694
   45   2HD   PRO   6          HD1       PRO   6   7.520   2.020   5.428
   46    H    GLY   7           HN       GLY   7   9.564   1.911   0.305
   47   1HA   GLY   7          HA2       GLY   7   7.188   1.441  -1.337
   48   2HA   GLY   7          HA1       GLY   7   8.084   2.924  -1.629
   49    H    GLY   8           HN       GLY   8   9.085  -0.430  -0.951
   50   1HA   GLY   8          HA2       GLY   8  10.645  -0.325  -3.469
   51   2HA   GLY   8          HA1       GLY   8  11.279  -1.042  -1.995
   52    H    GLY   9           HN       GLY   9   7.980  -1.382  -3.173
   53   1HA   GLY   9          HA2       GLY   9   7.344  -3.324  -4.552
   54   2HA   GLY   9          HA1       GLY   9   8.557  -4.243  -3.670
   55    H    GLY  10           HN       GLY  10   8.154  -4.868  -1.532
   56   1HA   GLY  10          HA2       GLY  10   5.367  -5.247  -0.864
   57   2HA   GLY  10          HA1       GLY  10   6.755  -5.770   0.085
   58    H    VAL  11           HN       VAL  11   4.586  -3.145  -0.619
   59    HA   VAL  11           HA       VAL  11   5.884  -1.371   1.264
   60    HB   VAL  11           HB       VAL  11   4.103   0.253   0.660
   61   1HG1  VAL  11          HG11      VAL  11   4.900   0.712  -1.544
   62   2HG1  VAL  11          HG12      VAL  11   5.351  -0.972  -1.803
   63   3HG1  VAL  11          HG13      VAL  11   6.239   0.009  -0.638
   64   1HG2  VAL  11          HG21      VAL  11   2.821  -2.109  -0.315
   65   2HG2  VAL  11          HG22      VAL  11   3.023  -0.970  -1.647
   66   3HG2  VAL  11          HG23      VAL  11   2.182  -0.472  -0.179
   67    H    CYS  12           HN       CYS  12   4.706  -0.209   2.789
   68    HA   CYS  12           HA       CYS  12   3.172  -1.856   4.559
   69   1HB   CYS  12          HB2       CYS  12   4.485  -0.442   5.759
   70   2HB   CYS  12          HB1       CYS  12   4.442   0.813   4.542
   71   1HN   ABA  13          HN        ABU  13   1.282  -2.366   3.585
   72    HA   ABA  13           HA       ABU  13  -0.351  -0.160   2.573
   73   2HB   ABA  13          HB        ABU  13  -1.750  -2.669   3.325
   74   1HG   ABA  13          HG21      ABU  13  -0.512  -0.842   5.337
   75   2HG   ABA  13          HG22      ABU  13  -0.668  -2.599   5.357
   76   3HG   ABA  13          HG23      ABU  13  -2.075  -1.587   5.676
   77    H    LEU  14           HN       LEU  14   0.895  -3.396   2.216
   78    HA   LEU  14           HA       LEU  14   0.571  -3.274  -0.607
   79   1HB   LEU  14          HB2       LEU  14   2.520  -4.341   0.289
   80   2HB   LEU  14          HB1       LEU  14   1.547  -5.408   1.285
   81    HG   LEU  14           HG       LEU  14   0.661  -6.428  -0.784
   82   1HD1  LEU  14          HD11      LEU  14   2.812  -5.674  -2.519
   83   2HD1  LEU  14          HD12      LEU  14   1.920  -4.242  -2.010
   84   3HD1  LEU  14          HD13      LEU  14   1.072  -5.574  -2.793
   85   1HD2  LEU  14          HD21      LEU  14   2.661  -7.244   0.590
   86   2HD2  LEU  14          HD22      LEU  14   3.648  -6.641  -0.742
   87   3HD2  LEU  14          HD23      LEU  14   2.452  -7.905  -1.033
   88   1HN   ABA  15          HN        ABU  15  -1.755  -2.938  -0.439
   89    HA   ABA  15           HA       ABU  15  -3.368  -5.220   0.307
   90   2HB   ABA  15          HB        ABU  15  -4.534  -4.837  -2.092
   91   1HG   ABA  15          HG21      ABU  15  -2.339  -6.741  -2.275
   92   2HG   ABA  15          HG22      ABU  15  -4.082  -7.004  -2.320
   93   3HG   ABA  15          HG23      ABU  15  -3.253  -6.850  -0.771
   94   1HN   DHA  16          HN        DHA  16  -5.734  -4.478  -0.765
   95   2HB   DHA  16          HB1       DHA  16  -6.995  -2.578  -2.227
   96   3HB   DHA  16          HB2       DHA  16  -7.865  -1.358  -1.113
   97    H    GLU  17           HN       GLU  17  -5.486  -3.434   1.894
   98    HA   GLU  17           HA       GLU  17  -7.104  -2.108   3.775
   99   1HB   GLU  17          HB2       GLU  17  -5.551  -4.058   4.218
  100   2HB   GLU  17          HB1       GLU  17  -4.210  -2.933   4.113
  101   1HG   GLU  17          HG2       GLU  17  -4.699  -3.310   6.407
  102   2HG   GLU  17          HG1       GLU  17  -5.178  -1.666   5.999
  103    H    CYS  18           HN       CYS  18  -4.149  -1.233   2.088
  104    HA   CYS  18           HA       CYS  18  -4.530   1.528   3.026
  105   1HB   CYS  18          HB2       CYS  18  -1.793   0.647   2.349
  106   2HB   CYS  18          HB1       CYS  18  -2.307   1.873   3.463
  107    H    ILE  19           HN       ILE  19  -2.031   0.248   0.969
  108    HA   ILE  19           HA       ILE  19  -2.414   2.189  -0.999
  109    HB   ILE  19           HB       ILE  19  -0.715  -0.286  -0.906
  110   1HG1  ILE  19          HG12      ILE  19  -0.089   1.389   0.694
  111   2HG1  ILE  19          HG11      ILE  19   1.093   1.404  -0.616
  112   1HG2  ILE  19          HG21      ILE  19  -0.316   1.898  -2.903
  113   2HG2  ILE  19          HG22      ILE  19  -1.319   0.491  -3.263
  114   3HG2  ILE  19          HG23      ILE  19   0.386   0.281  -2.861
  115   1HD1  ILE  19          HD11      ILE  19  -0.843   3.191  -1.412
  116   2HD1  ILE  19          HD12      ILE  19   0.747   3.578  -0.750
  117   3HD1  ILE  19          HD13      ILE  19  -0.657   3.486   0.315
  118   1HN   TEE  20          HN        TEA  20  -2.328  -1.252  -1.691
  119    HB2  TEE  20           HB2      TEA  20  -4.204  -3.577  -3.326
  120    HA   TEE  20           HA       TEA  20  -3.958  -1.601  -1.969
  Start of MODEL   14
    1   1H    CYS   1          HT1       CYS   1   2.968   8.494  -2.251
    2   2H    CYS   1          HT2       CYS   1   3.163   7.312  -1.047
    3   3H    CYS   1          HT3       CYS   1   2.467   8.809  -0.659
    4    HA   CYS   1           HA       CYS   1   0.699   7.338  -0.772
    5   1HB   CYS   1          HB2       CYS   1   0.276   9.443  -1.902
    6   2HB   CYS   1          HB1       CYS   1   0.962   8.812  -3.396
    7   1HN   ABA   2          HN        ABU   2   0.443   4.452  -2.771
    8    HA   ABA   2           HA       ABU   2  -1.453   4.663  -1.557
    9   2HB   ABA   2          HB        ABU   2  -1.809   7.212  -0.662
   10   1HG   ABA   2          HG21      ABU   2  -2.530   5.989  -3.317
   11   2HG   ABA   2          HG22      ABU   2  -3.205   7.506  -2.724
   12   3HG   ABA   2          HG23      ABU   2  -3.489   6.007  -1.837
   13    H    PHE   3           HN       PHE   3  -2.110   4.585   0.573
   14    HA   PHE   3           HA       PHE   3  -0.541   5.587   2.731
   15   1HB   PHE   3          HB2       PHE   3  -3.000   5.039   2.845
   16   2HB   PHE   3          HB1       PHE   3  -2.556   3.336   2.835
   17    HD1  PHE   3           HD1      PHE   3  -3.012   2.478   4.920
   18    HD2  PHE   3           HD2      PHE   3  -1.092   6.263   4.625
   19    HE1  PHE   3           HE1      PHE   3  -2.761   2.536   7.365
   20    HE2  PHE   3           HE2      PHE   3  -0.833   6.325   7.073
   21    HZ   PHE   3           HZ       PHE   3  -1.670   4.461   8.445
   22   1HN   ABA   4          HN        ABU   4   1.452   4.915   3.018
   23    HA   ABA   4           HA       ABU   4   2.202   2.159   2.383
   24   2HB   ABA   4          HB        ABU   4   2.135   1.556   4.567
   25   1HG   ABA   4          HG21      ABU   4   2.604   3.786   6.219
   26   2HG   ABA   4          HG22      ABU   4   1.081   2.937   5.951
   27   3HG   ABA   4          HG23      ABU   4   1.503   4.324   4.950
   28    H    LEU   5           HN       LEU   5   4.282   4.061   4.399
   29    HA   LEU   5           HA       LEU   5   5.405   5.771   2.519
   30   1HB   LEU   5          HB2       LEU   5   6.513   4.637   5.070
   31   2HB   LEU   5          HB1       LEU   5   7.447   5.735   4.074
   32    HG   LEU   5           HG       LEU   5   5.504   7.368   4.301
   33   1HD1  LEU   5          HD11      LEU   5   3.711   6.128   5.085
   34   2HD1  LEU   5          HD12      LEU   5   4.279   6.962   6.531
   35   3HD1  LEU   5          HD13      LEU   5   4.694   5.268   6.270
   36   1HD2  LEU   5          HD21      LEU   5   7.594   7.709   5.441
   37   2HD2  LEU   5          HD22      LEU   5   7.130   6.576   6.710
   38   3HD2  LEU   5          HD23      LEU   5   6.265   8.103   6.533
   39    HA   PRO   6           HA       PRO   6   8.947   2.595   1.668
   40   1HB   PRO   6          HB2       PRO   6   7.877  -0.011   2.484
   41   2HB   PRO   6          HB1       PRO   6   9.436   0.724   2.863
   42   1HG   PRO   6          HG2       PRO   6   7.509   0.411   4.717
   43   2HG   PRO   6          HG1       PRO   6   8.626   1.787   4.737
   44   1HD   PRO   6          HD2       PRO   6   5.788   1.662   3.785
   45   2HD   PRO   6          HD1       PRO   6   6.605   2.924   4.727
   46    H    GLY   7           HN       GLY   7   8.109   3.119  -0.393
   47   1HA   GLY   7          HA2       GLY   7   6.190   1.211  -1.536
   48   2HA   GLY   7          HA1       GLY   7   6.570   2.800  -2.184
   49    H    GLY   8           HN       GLY   8   7.725  -0.483  -1.802
   50   1HA   GLY   8          HA2       GLY   8   8.888  -0.501  -4.401
   51   2HA   GLY   8          HA1       GLY   8  10.125  -0.388  -3.153
   52    H    GLY   9           HN       GLY   9   7.531  -2.338  -4.459
   53   1HA   GLY   9          HA2       GLY   9   7.231  -4.631  -4.447
   54   2HA   GLY   9          HA1       GLY   9   8.812  -4.790  -3.692
   55    H    GLY  10           HN       GLY  10   8.996  -4.732  -1.457
   56   1HA   GLY  10          HA2       GLY  10   6.701  -5.607   0.046
   57   2HA   GLY  10          HA1       GLY  10   8.303  -5.265   0.685
   58    H    VAL  11           HN       VAL  11   5.129  -4.057   0.181
   59    HA   VAL  11           HA       VAL  11   5.962  -1.408   1.169
   60    HB   VAL  11           HB       VAL  11   3.896  -0.486   0.225
   61   1HG1  VAL  11          HG11      VAL  11   4.467  -1.312  -2.281
   62   2HG1  VAL  11          HG12      VAL  11   5.928  -1.837  -1.447
   63   3HG1  VAL  11          HG13      VAL  11   5.442  -0.142  -1.392
   64   1HG2  VAL  11          HG21      VAL  11   2.672  -2.741   0.416
   65   2HG2  VAL  11          HG22      VAL  11   3.385  -3.108  -1.156
   66   3HG2  VAL  11          HG23      VAL  11   2.316  -1.717  -0.977
   67    H    CYS  12           HN       CYS  12   4.735  -0.325   2.559
   68    HA   CYS  12           HA       CYS  12   3.332  -1.860   4.562
   69   1HB   CYS  12          HB2       CYS  12   4.549  -0.250   5.610
   70   2HB   CYS  12          HB1       CYS  12   4.500   0.833   4.240
   71   1HN   ABA  13          HN        ABU  13   1.115  -1.896   4.759
   72    HA   ABA  13           HA       ABU  13  -0.601  -0.120   3.258
   73   2HB   ABA  13          HB        ABU  13  -1.393  -2.792   4.443
   74   1HG   ABA  13          HG21      ABU  13  -0.819  -0.202   5.784
   75   2HG   ABA  13          HG22      ABU  13  -0.608  -1.852   6.368
   76   3HG   ABA  13          HG23      ABU  13  -2.215  -1.126   6.340
   77    H    LEU  14           HN       LEU  14   0.294  -3.565   2.986
   78    HA   LEU  14           HA       LEU  14   0.582  -3.364   0.195
   79   1HB   LEU  14          HB2       LEU  14   1.969  -4.860   1.384
   80   2HB   LEU  14          HB1       LEU  14   0.601  -5.646   2.146
   81    HG   LEU  14           HG       LEU  14  -0.053  -6.526  -0.074
   82   1HD1  LEU  14          HD11      LEU  14   1.132  -6.195  -1.985
   83   2HD1  LEU  14          HD12      LEU  14   2.662  -5.991  -1.133
   84   3HD1  LEU  14          HD13      LEU  14   1.494  -4.669  -1.179
   85   1HD2  LEU  14          HD21      LEU  14   1.782  -8.220  -0.161
   86   2HD2  LEU  14          HD22      LEU  14   1.100  -7.960   1.444
   87   3HD2  LEU  14          HD23      LEU  14   2.655  -7.247   1.023
   88   1HN   ABA  15          HN        ABU  15  -1.352  -2.724  -0.701
   89    HA   ABA  15           HA       ABU  15  -3.349  -4.869  -0.954
   90   2HB   ABA  15          HB        ABU  15  -3.999  -3.698  -3.074
   91   1HG   ABA  15          HG21      ABU  15  -1.090  -4.455  -3.041
   92   2HG   ABA  15          HG22      ABU  15  -2.261  -4.683  -4.340
   93   3HG   ABA  15          HG23      ABU  15  -2.387  -5.634  -2.860
   94   1HN   DHA  16          HN        DHA  16  -5.565  -4.244  -1.182
   95   2HB   DHA  16          HB1       DHA  16  -7.378  -2.538  -2.178
   96   3HB   DHA  16          HB2       DHA  16  -8.268  -1.629  -0.810
   97    H    GLU  17           HN       GLU  17  -5.328  -3.677   1.605
   98    HA   GLU  17           HA       GLU  17  -6.801  -2.634   3.760
   99   1HB   GLU  17          HB2       GLU  17  -5.300  -4.581   3.920
  100   2HB   GLU  17          HB1       GLU  17  -3.914  -3.539   3.644
  101   1HG   GLU  17          HG2       GLU  17  -4.352  -2.380   5.734
  102   2HG   GLU  17          HG1       GLU  17  -5.766  -3.399   6.009
  103    H    CYS  18           HN       CYS  18  -4.050  -1.409   1.942
  104    HA   CYS  18           HA       CYS  18  -4.475   1.184   3.232
  105   1HB   CYS  18          HB2       CYS  18  -1.731   0.116   2.618
  106   2HB   CYS  18          HB1       CYS  18  -2.113   1.645   3.365
  107    H    ILE  19           HN       ILE  19  -1.881   0.373   1.054
  108    HA   ILE  19           HA       ILE  19  -2.110   2.547  -0.495
  109    HB   ILE  19           HB       ILE  19  -0.179   0.941  -0.364
  110   1HG1  ILE  19          HG12      ILE  19  -1.086   2.068  -3.009
  111   2HG1  ILE  19          HG11      ILE  19  -0.021   2.807  -1.818
  112   1HG2  ILE  19          HG21      ILE  19  -0.848  -0.469  -2.797
  113   2HG2  ILE  19          HG22      ILE  19  -1.977  -0.854  -1.497
  114   3HG2  ILE  19          HG23      ILE  19  -0.245  -1.093  -1.262
  115   1HD1  ILE  19          HD11      ILE  19   1.294   2.057  -3.660
  116   2HD1  ILE  19          HD12      ILE  19   0.579   0.446  -3.573
  117   3HD1  ILE  19          HD13      ILE  19   1.632   1.016  -2.277
  118   1HN   TEE  20          HN        TEA  20  -3.777  -0.443  -0.950
  119    HB2  TEE  20           HB2      TEA  20  -5.223  -2.285  -2.727
  120    HA   TEE  20           HA       TEA  20  -4.590  -1.099  -2.259
  Start of MODEL   15
    1   1H    CYS   1          HT1       CYS   1   5.791   7.865   1.044
    2   2H    CYS   1          HT2       CYS   1   4.882   9.194   1.579
    3   3H    CYS   1          HT3       CYS   1   5.870   9.339   0.208
    4    HA   CYS   1           HA       CYS   1   3.288   7.995   0.528
    5   1HB   CYS   1          HB2       CYS   1   3.342  10.248  -0.384
    6   2HB   CYS   1          HB1       CYS   1   4.515   9.758  -1.601
    7   1HN   ABA   2          HN        ABU   2   3.772   5.366  -1.761
    8    HA   ABA   2           HA       ABU   2   1.562   5.546  -1.320
    9   2HB   ABA   2          HB        ABU   2   0.807   7.946  -0.433
   10   1HG   ABA   2          HG21      ABU   2   0.378   8.549  -2.746
   11   2HG   ABA   2          HG22      ABU   2   0.086   6.829  -2.495
   12   3HG   ABA   2          HG23      ABU   2   1.566   7.367  -3.291
   13    H    PHE   3           HN       PHE   3   0.133   5.318   0.387
   14    HA   PHE   3           HA       PHE   3   0.770   6.071   3.062
   15   1HB   PHE   3          HB2       PHE   3  -1.554   5.604   2.178
   16   2HB   PHE   3          HB1       PHE   3  -1.138   3.894   2.191
   17    HD1  PHE   3           HD1      PHE   3  -2.258   2.835   3.884
   18    HD2  PHE   3           HD2      PHE   3  -0.554   6.661   4.622
   19    HE1  PHE   3           HE1      PHE   3  -2.939   2.678   6.243
   20    HE2  PHE   3           HE2      PHE   3  -1.231   6.512   6.983
   21    HZ   PHE   3           HZ       PHE   3  -2.440   4.527   7.792
   22   1HN   ABA   4          HN        ABU   4   2.448   5.268   4.070
   23    HA   ABA   4           HA       ABU   4   3.263   2.492   3.565
   24   2HB   ABA   4          HB        ABU   4   3.568   1.961   5.831
   25   1HG   ABA   4          HG21      ABU   4   1.490   2.247   6.919
   26   2HG   ABA   4          HG22      ABU   4   1.130   2.232   5.191
   27   3HG   ABA   4          HG23      ABU   4   1.170   3.761   6.075
   28    H    LEU   5           HN       LEU   5   5.360   3.133   5.783
   29    HA   LEU   5           HA       LEU   5   6.841   5.332   4.782
   30   1HB   LEU   5          HB2       LEU   5   7.700   3.106   6.618
   31   2HB   LEU   5          HB1       LEU   5   8.629   4.559   6.299
   32    HG   LEU   5           HG       LEU   5   5.903   4.474   7.602
   33   1HD1  LEU   5          HD11      LEU   5   8.232   3.747   8.748
   34   2HD1  LEU   5          HD12      LEU   5   6.899   4.507   9.617
   35   3HD1  LEU   5          HD13      LEU   5   8.256   5.484   9.049
   36   1HD2  LEU   5          HD21      LEU   5   7.747   6.732   6.874
   37   2HD2  LEU   5          HD22      LEU   5   6.522   6.885   8.132
   38   3HD2  LEU   5          HD23      LEU   5   6.041   6.531   6.473
   39    HA   PRO   6           HA       PRO   6   9.887   2.004   2.925
   40   1HB   PRO   6          HB2       PRO   6   8.672  -0.376   2.242
   41   2HB   PRO   6          HB1       PRO   6   9.632  -0.128   3.704
   42   1HG   PRO   6          HG2       PRO   6   6.666  -0.083   3.348
   43   2HG   PRO   6          HG1       PRO   6   7.627  -0.784   4.663
   44   1HD   PRO   6          HD2       PRO   6   6.371   1.568   4.953
   45   2HD   PRO   6          HD1       PRO   6   7.964   1.277   5.685
   46    H    GLY   7           HN       GLY   7  10.254   2.034   0.759
   47   1HA   GLY   7          HA2       GLY   7   7.894   2.292  -1.000
   48   2HA   GLY   7          HA1       GLY   7   9.252   3.400  -1.115
   49    H    GLY   8           HN       GLY   8   8.101   0.189  -1.794
   50   1HA   GLY   8          HA2       GLY   8   9.663  -0.146  -4.072
   51   2HA   GLY   8          HA1       GLY   8  10.520  -0.927  -2.749
   52    H    GLY   9           HN       GLY   9  10.210  -2.949  -3.827
   53   1HA   GLY   9          HA2       GLY   9   7.559  -3.987  -4.244
   54   2HA   GLY   9          HA1       GLY   9   9.058  -4.899  -4.302
   55    H    GLY  10           HN       GLY  10   6.428  -3.832  -2.329
   56   1HA   GLY  10          HA2       GLY  10   5.734  -5.386  -0.530
   57   2HA   GLY  10          HA1       GLY  10   7.444  -5.524  -0.129
   58    H    VAL  11           HN       VAL  11   4.771  -3.244  -0.338
   59    HA   VAL  11           HA       VAL  11   6.176  -1.489   1.559
   60    HB   VAL  11           HB       VAL  11   4.550   0.264   0.866
   61   1HG1  VAL  11          HG11      VAL  11   6.387  -1.033  -1.114
   62   2HG1  VAL  11          HG12      VAL  11   6.593   0.468  -0.209
   63   3HG1  VAL  11          HG13      VAL  11   5.458   0.398  -1.559
   64   1HG2  VAL  11          HG21      VAL  11   3.781  -1.500  -1.440
   65   2HG2  VAL  11          HG22      VAL  11   3.002  -0.031  -0.850
   66   3HG2  VAL  11          HG23      VAL  11   2.866  -1.530   0.068
   67    H    CYS  12           HN       CYS  12   4.840  -0.222   2.913
   68    HA   CYS  12           HA       CYS  12   3.164  -1.725   4.656
   69   1HB   CYS  12          HB2       CYS  12   4.356  -0.088   5.731
   70   2HB   CYS  12          HB1       CYS  12   4.271   1.018   4.379
   71   1HN   ABA  13          HN        ABU  13   0.921  -1.733   4.713
   72    HA   ABA  13           HA       ABU  13  -0.658   0.098   3.139
   73   2HB   ABA  13          HB        ABU  13  -1.655  -2.545   4.214
   74   1HG   ABA  13          HG21      ABU  13  -0.564  -1.561   6.096
   75   2HG   ABA  13          HG22      ABU  13  -2.298  -1.288   6.281
   76   3HG   ABA  13          HG23      ABU  13  -1.250   0.024   5.736
   77    H    LEU  14           HN       LEU  14   0.456  -3.234   2.848
   78    HA   LEU  14           HA       LEU  14   0.491  -3.068   0.032
   79   1HB   LEU  14          HB2       LEU  14   2.159  -4.359   1.112
   80   2HB   LEU  14          HB1       LEU  14   0.967  -5.284   2.007
   81    HG   LEU  14           HG       LEU  14   0.202  -6.238  -0.169
   82   1HD1  LEU  14          HD11      LEU  14   1.281  -4.368  -1.513
   83   2HD1  LEU  14          HD12      LEU  14   1.462  -6.009  -2.137
   84   3HD1  LEU  14          HD13      LEU  14   2.800  -5.236  -1.287
   85   1HD2  LEU  14          HD21      LEU  14   1.400  -7.871   0.776
   86   2HD2  LEU  14          HD22      LEU  14   2.689  -6.768   1.260
   87   3HD2  LEU  14          HD23      LEU  14   2.656  -7.425  -0.376
   88   1HN   ABA  15          HN        ABU  15  -1.565  -2.758  -0.759
   89    HA   ABA  15           HA       ABU  15  -3.314  -5.121  -0.575
   90   2HB   ABA  15          HB        ABU  15  -4.125  -4.344  -2.879
   91   1HG   ABA  15          HG21      ABU  15  -3.023  -6.232  -3.271
   92   2HG   ABA  15          HG22      ABU  15  -1.841  -5.880  -2.011
   93   3HG   ABA  15          HG23      ABU  15  -1.606  -5.250  -3.642
   94   1HN   DHA  16          HN        DHA  16  -5.569  -4.706  -1.053
   95   2HB   DHA  16          HB1       DHA  16  -7.535  -3.271  -2.181
   96   3HB   DHA  16          HB2       DHA  16  -8.514  -2.349  -0.880
   97    H    GLU  17           HN       GLU  17  -5.392  -3.895   1.660
   98    HA   GLU  17           HA       GLU  17  -6.956  -2.824   3.733
   99   1HB   GLU  17          HB2       GLU  17  -5.219  -4.616   3.961
  100   2HB   GLU  17          HB1       GLU  17  -3.982  -3.384   3.764
  101   1HG   GLU  17          HG2       GLU  17  -4.189  -3.849   6.078
  102   2HG   GLU  17          HG1       GLU  17  -4.877  -2.253   5.790
  103    H    CYS  18           HN       CYS  18  -4.401  -1.460   1.765
  104    HA   CYS  18           HA       CYS  18  -4.966   1.168   2.913
  105   1HB   CYS  18          HB2       CYS  18  -2.155   0.277   2.430
  106   2HB   CYS  18          HB1       CYS  18  -2.680   1.749   3.209
  107    H    ILE  19           HN       ILE  19  -2.235   0.259   0.936
  108    HA   ILE  19           HA       ILE  19  -2.571   2.426  -0.713
  109    HB   ILE  19           HB       ILE  19  -0.488   0.918  -0.205
  110   1HG1  ILE  19          HG12      ILE  19  -0.575   3.138  -1.403
  111   2HG1  ILE  19          HG11      ILE  19   0.757   2.077  -1.845
  112   1HG2  ILE  19          HG21      ILE  19  -0.263  -0.959  -1.336
  113   2HG2  ILE  19          HG22      ILE  19  -0.292  -0.050  -2.846
  114   3HG2  ILE  19          HG23      ILE  19  -1.795  -0.660  -2.156
  115   1HD1  ILE  19          HD11      ILE  19  -1.664   1.850  -3.486
  116   2HD1  ILE  19          HD12      ILE  19   0.035   1.834  -3.950
  117   3HD1  ILE  19          HD13      ILE  19  -0.773   3.365  -3.617
  118   1HN   TEE  20          HN        TEA  20  -3.670  -0.807  -1.080
  119    HB2  TEE  20           HB2      TEA  20  -4.406  -1.807  -4.759
  120    HA   TEE  20           HA       TEA  20  -5.057  -1.706  -2.427
  Start of MODEL   16
    1   1H    CYS   1          HT1       CYS   1   5.839   6.343  -0.146
    2   2H    CYS   1          HT2       CYS   1   5.393   7.960  -0.401
    3   3H    CYS   1          HT3       CYS   1   6.269   7.120  -1.589
    4    HA   CYS   1           HA       CYS   1   3.476   6.663  -0.738
    5   1HB   CYS   1          HB2       CYS   1   3.764   8.480  -2.323
    6   2HB   CYS   1          HB1       CYS   1   4.745   7.455  -3.366
    7   1HN   ABA   2          HN        ABU   2   3.333   3.433  -2.135
    8    HA   ABA   2           HA       ABU   2   1.224   4.111  -1.671
    9   2HB   ABA   2          HB        ABU   2   1.193   6.879  -1.429
   10   1HG   ABA   2          HG21      ABU   2  -0.235   5.120  -2.736
   11   2HG   ABA   2          HG22      ABU   2   0.815   5.567  -4.082
   12   3HG   ABA   2          HG23      ABU   2  -0.168   6.796  -3.284
   13    H    PHE   3           HN       PHE   3  -0.034   4.624   0.109
   14    HA   PHE   3           HA       PHE   3   0.895   5.931   2.444
   15   1HB   PHE   3          HB2       PHE   3  -1.494   5.642   2.024
   16   2HB   PHE   3          HB1       PHE   3  -1.313   3.891   2.069
   17    HD1  PHE   3           HD1      PHE   3  -2.088   2.896   3.968
   18    HD2  PHE   3           HD2      PHE   3  -0.390   6.785   4.251
   19    HE1  PHE   3           HE1      PHE   3  -2.525   2.902   6.386
   20    HE2  PHE   3           HE2      PHE   3  -0.823   6.798   6.671
   21    HZ   PHE   3           HZ       PHE   3  -1.889   4.855   7.742
   22   1HN   ABA   4          HN        ABU   4   2.660   5.233   3.436
   23    HA   ABA   4           HA       ABU   4   3.377   2.442   3.417
   24   2HB   ABA   4          HB        ABU   4   2.172   2.182   5.402
   25   1HG   ABA   4          HG21      ABU   4   3.088   4.936   6.219
   26   2HG   ABA   4          HG22      ABU   4   2.183   3.838   7.260
   27   3HG   ABA   4          HG23      ABU   4   1.456   4.446   5.772
   28    H    LEU   5           HN       LEU   5   5.304   2.903   5.675
   29    HA   LEU   5           HA       LEU   5   6.901   5.153   5.019
   30   1HB   LEU   5          HB2       LEU   5   7.629   2.625   6.497
   31   2HB   LEU   5          HB1       LEU   5   8.656   4.042   6.384
   32    HG   LEU   5           HG       LEU   5   5.932   3.967   7.684
   33   1HD1  LEU   5          HD11      LEU   5   6.914   3.358   9.575
   34   2HD1  LEU   5          HD12      LEU   5   8.145   4.609   9.404
   35   3HD1  LEU   5          HD13      LEU   5   8.377   3.034   8.646
   36   1HD2  LEU   5          HD21      LEU   5   7.339   6.190   8.550
   37   2HD2  LEU   5          HD22      LEU   5   5.985   6.175   7.420
   38   3HD2  LEU   5          HD23      LEU   5   7.641   6.133   6.814
   39    HA   PRO   6           HA       PRO   6   9.764   2.042   2.631
   40   1HB   PRO   6          HB2       PRO   6   8.576  -0.253   1.737
   41   2HB   PRO   6          HB1       PRO   6   9.508  -0.147   3.234
   42   1HG   PRO   6          HG2       PRO   6   6.548  -0.074   2.832
   43   2HG   PRO   6          HG1       PRO   6   7.489  -0.911   4.080
   44   1HD   PRO   6          HD2       PRO   6   6.215   1.412   4.564
   45   2HD   PRO   6          HD1       PRO   6   7.760   1.005   5.337
   46    H    GLY   7           HN       GLY   7  10.044   2.056   0.389
   47   1HA   GLY   7          HA2       GLY   7   7.630   2.701  -1.190
   48   2HA   GLY   7          HA1       GLY   7   9.117   3.623  -1.355
   49    H    GLY   8           HN       GLY   8   9.097   0.162  -0.882
   50   1HA   GLY   8          HA2       GLY   8  10.072  -0.140  -3.655
   51   2HA   GLY   8          HA1       GLY   8  10.667  -1.086  -2.298
   52    H    GLY   9           HN       GLY   9  10.117  -3.109  -2.822
   53   1HA   GLY   9          HA2       GLY   9   7.683  -3.807  -4.138
   54   2HA   GLY   9          HA1       GLY   9   8.825  -4.924  -3.408
   55    H    GLY  10           HN       GLY  10   8.649  -5.383  -1.155
   56   1HA   GLY  10          HA2       GLY  10   5.946  -5.594  -0.245
   57   2HA   GLY  10          HA1       GLY  10   7.385  -6.059   0.651
   58    H    VAL  11           HN       VAL  11   5.103  -3.535  -0.010
   59    HA   VAL  11           HA       VAL  11   6.431  -1.779   1.932
   60    HB   VAL  11           HB       VAL  11   4.926   0.003   1.050
   61   1HG1  VAL  11          HG11      VAL  11   6.956   0.235   0.065
   62   2HG1  VAL  11          HG12      VAL  11   6.019  -0.171  -1.374
   63   3HG1  VAL  11          HG13      VAL  11   6.970  -1.414  -0.562
   64   1HG2  VAL  11          HG21      VAL  11   3.260  -1.791   0.188
   65   2HG2  VAL  11          HG22      VAL  11   4.285  -1.814  -1.249
   66   3HG2  VAL  11          HG23      VAL  11   3.495  -0.316  -0.750
   67    H    CYS  12           HN       CYS  12   4.685  -0.201   2.791
   68    HA   CYS  12           HA       CYS  12   3.018  -1.736   4.585
   69   1HB   CYS  12          HB2       CYS  12   4.118  -0.118   5.753
   70   2HB   CYS  12          HB1       CYS  12   4.195   0.975   4.392
   71   1HN   ABA  13          HN        ABU  13   0.788  -1.614   4.610
   72    HA   ABA  13           HA       ABU  13  -0.772   0.154   3.037
   73   2HB   ABA  13          HB        ABU  13  -1.657  -2.625   3.815
   74   1HG   ABA  13          HG21      ABU  13  -0.877  -1.980   5.883
   75   2HG   ABA  13          HG22      ABU  13  -2.514  -1.324   5.931
   76   3HG   ABA  13          HG23      ABU  13  -1.148  -0.262   5.574
   77    H    LEU  14           HN       LEU  14   0.697  -2.964   2.382
   78    HA   LEU  14           HA       LEU  14   0.537  -2.494  -0.408
   79   1HB   LEU  14          HB2       LEU  14   2.460  -3.586   0.406
   80   2HB   LEU  14          HB1       LEU  14   1.516  -4.767   1.293
   81    HG   LEU  14           HG       LEU  14   0.743  -5.684  -0.878
   82   1HD1  LEU  14          HD11      LEU  14   3.009  -4.334  -2.245
   83   2HD1  LEU  14          HD12      LEU  14   1.506  -3.436  -2.038
   84   3HD1  LEU  14          HD13      LEU  14   1.505  -4.971  -2.911
   85   1HD2  LEU  14          HD21      LEU  14   2.680  -7.004  -1.231
   86   2HD2  LEU  14          HD22      LEU  14   2.672  -6.576   0.482
   87   3HD2  LEU  14          HD23      LEU  14   3.740  -5.727  -0.637
   88   1HN   ABA  15          HN        ABU  15  -1.692  -2.363  -0.841
   89    HA   ABA  15           HA       ABU  15  -3.079  -4.960  -0.804
   90   2HB   ABA  15          HB        ABU  15  -4.180  -4.113  -2.977
   91   1HG   ABA  15          HG21      ABU  15  -1.281  -4.897  -3.133
   92   2HG   ABA  15          HG22      ABU  15  -2.586  -5.320  -4.239
   93   3HG   ABA  15          HG23      ABU  15  -2.551  -6.005  -2.615
   94   1HN   DHA  16          HN        DHA  16  -5.389  -4.790  -0.999
   95   2HB   DHA  16          HB1       DHA  16  -7.578  -3.603  -1.973
   96   3HB   DHA  16          HB2       DHA  16  -8.556  -2.775  -0.611
   97    H    GLU  17           HN       GLU  17  -5.178  -3.980   1.764
   98    HA   GLU  17           HA       GLU  17  -6.799  -3.005   3.846
   99   1HB   GLU  17          HB2       GLU  17  -4.991  -4.730   4.041
  100   2HB   GLU  17          HB1       GLU  17  -3.810  -3.435   3.923
  101   1HG   GLU  17          HG2       GLU  17  -4.634  -2.449   5.967
  102   2HG   GLU  17          HG1       GLU  17  -5.906  -3.665   6.065
  103    H    CYS  18           HN       CYS  18  -4.333  -1.464   1.889
  104    HA   CYS  18           HA       CYS  18  -5.063   1.070   3.158
  105   1HB   CYS  18          HB2       CYS  18  -2.225   0.551   2.420
  106   2HB   CYS  18          HB1       CYS  18  -2.868   1.848   3.397
  107    H    ILE  19           HN       ILE  19  -2.451   0.446   0.877
  108    HA   ILE  19           HA       ILE  19  -3.127   2.667  -0.574
  109    HB   ILE  19           HB       ILE  19  -1.390   2.164  -2.108
  110   1HG1  ILE  19          HG12      ILE  19  -1.348  -0.634  -0.973
  111   2HG1  ILE  19          HG11      ILE  19  -1.963  -0.191  -2.562
  112   1HG2  ILE  19          HG21      ILE  19  -1.055   1.971   0.733
  113   2HG2  ILE  19          HG22      ILE  19  -0.058   2.801  -0.461
  114   3HG2  ILE  19          HG23      ILE  19   0.221   1.095  -0.112
  115   1HD1  ILE  19          HD11      ILE  19   0.727   0.761  -2.196
  116   2HD1  ILE  19          HD12      ILE  19   0.062  -0.290  -3.444
  117   3HD1  ILE  19          HD13      ILE  19   0.616  -0.978  -1.917
  118   1HN   TEE  20          HN        TEA  20  -4.010  -0.592  -1.023
  119    HB2  TEE  20           HB2      TEA  20  -4.611  -1.460  -4.690
  120    HA   TEE  20           HA       TEA  20  -5.268  -1.599  -2.341
  Start of MODEL   17
    1   1H    CYS   1          HT1       CYS   1   3.935   8.449  -0.318
    2   2H    CYS   1          HT2       CYS   1   4.581   8.200  -1.863
    3   3H    CYS   1          HT3       CYS   1   4.772   7.017  -0.663
    4    HA   CYS   1           HA       CYS   1   2.209   7.032  -0.615
    5   1HB   CYS   1          HB2       CYS   1   1.975   8.925  -2.130
    6   2HB   CYS   1          HB1       CYS   1   2.871   8.065  -3.377
    7   1HN   ABA   2          HN        ABU   2   2.330   3.851  -2.127
    8    HA   ABA   2           HA       ABU   2   0.236   4.182  -1.332
    9   2HB   ABA   2          HB        ABU   2  -0.368   6.761  -0.895
   10   1HG   ABA   2          HG21      ABU   2  -0.290   5.521  -3.639
   11   2HG   ABA   2          HG22      ABU   2  -1.386   6.784  -3.072
   12   3HG   ABA   2          HG23      ABU   2  -1.495   5.157  -2.403
   13    H    PHE   3           HN       PHE   3  -0.794   4.380   0.644
   14    HA   PHE   3           HA       PHE   3   0.315   5.775   2.865
   15   1HB   PHE   3          HB2       PHE   3  -2.092   5.216   2.694
   16   2HB   PHE   3          HB1       PHE   3  -1.693   3.506   2.834
   17    HD1  PHE   3           HD1      PHE   3  -2.336   2.673   4.873
   18    HD2  PHE   3           HD2      PHE   3  -0.653   6.576   4.684
   19    HE1  PHE   3           HE1      PHE   3  -2.474   2.846   7.321
   20    HE2  PHE   3           HE2      PHE   3  -0.794   6.761   7.134
   21    HZ   PHE   3           HZ       PHE   3  -1.705   4.880   8.458
   22   1HN   ABA   4          HN        ABU   4   2.301   5.222   3.452
   23    HA   ABA   4           HA       ABU   4   3.215   2.479   3.416
   24   2HB   ABA   4          HB        ABU   4   2.480   2.200   5.597
   25   1HG   ABA   4          HG21      ABU   4   2.335   3.936   7.296
   26   2HG   ABA   4          HG22      ABU   4   1.485   4.429   5.830
   27   3HG   ABA   4          HG23      ABU   4   3.079   5.094   6.194
   28    H    LEU   5           HN       LEU   5   5.479   3.262   5.275
   29    HA   LEU   5           HA       LEU   5   6.723   5.579   4.279
   30   1HB   LEU   5          HB2       LEU   5   7.741   3.144   5.694
   31   2HB   LEU   5          HB1       LEU   5   8.869   4.329   5.069
   32    HG   LEU   5           HG       LEU   5   8.411   4.677   7.438
   33   1HD1  LEU   5          HD11      LEU   5   9.020   6.619   6.215
   34   2HD1  LEU   5          HD12      LEU   5   7.701   7.074   7.292
   35   3HD1  LEU   5          HD13      LEU   5   7.387   6.805   5.578
   36   1HD2  LEU   5          HD21      LEU   5   5.998   3.817   7.218
   37   2HD2  LEU   5          HD22      LEU   5   5.606   5.482   6.785
   38   3HD2  LEU   5          HD23      LEU   5   6.328   5.126   8.357
   39    HA   PRO   6           HA       PRO   6   8.923   2.911   0.992
   40   1HB   PRO   6          HB2       PRO   6   8.375   0.292   0.746
   41   2HB   PRO   6          HB1       PRO   6   9.592   0.881   1.883
   42   1HG   PRO   6          HG2       PRO   6   6.793  -0.014   2.395
   43   2HG   PRO   6          HG1       PRO   6   8.253  -0.282   3.362
   44   1HD   PRO   6          HD2       PRO   6   6.341   1.651   3.876
   45   2HD   PRO   6          HD1       PRO   6   8.014   1.699   4.466
   46    H    GLY   7           HN       GLY   7   8.208   2.720  -1.148
   47   1HA   GLY   7          HA2       GLY   7   5.299   2.364  -1.512
   48   2HA   GLY   7          HA1       GLY   7   6.129   3.750  -2.200
   49    H    GLY   8           HN       GLY   8   7.610   0.585  -2.112
   50   1HA   GLY   8          HA2       GLY   8   7.499   0.565  -5.052
   51   2HA   GLY   8          HA1       GLY   8   8.732  -0.215  -4.074
   52    H    GLY   9           HN       GLY   9   8.290  -2.241  -3.110
   53   1HA   GLY   9          HA2       GLY   9   6.022  -3.624  -4.401
   54   2HA   GLY   9          HA1       GLY   9   7.547  -4.383  -3.972
   55    H    GLY  10           HN       GLY  10   7.904  -5.071  -1.874
   56   1HA   GLY  10          HA2       GLY  10   5.568  -5.661  -0.317
   57   2HA   GLY  10          HA1       GLY  10   7.233  -6.005   0.133
   58    H    VAL  11           HN       VAL  11   4.705  -3.611   0.131
   59    HA   VAL  11           HA       VAL  11   6.295  -1.962   1.978
   60    HB   VAL  11           HB       VAL  11   5.032  -0.021   1.149
   61   1HG1  VAL  11          HG11      VAL  11   5.856  -0.426  -1.390
   62   2HG1  VAL  11          HG12      VAL  11   6.718  -1.736  -0.585
   63   3HG1  VAL  11          HG13      VAL  11   6.955  -0.070  -0.059
   64   1HG2  VAL  11          HG21      VAL  11   3.755  -0.438  -1.057
   65   2HG2  VAL  11          HG22      VAL  11   2.956  -0.837   0.465
   66   3HG2  VAL  11          HG23      VAL  11   3.663  -2.116  -0.521
   67    H    CYS  12           HN       CYS  12   4.894  -0.361   3.057
   68    HA   CYS  12           HA       CYS  12   3.009  -1.595   4.808
   69   1HB   CYS  12          HB2       CYS  12   4.299   0.078   5.758
   70   2HB   CYS  12          HB1       CYS  12   4.232   1.085   4.332
   71   1HN   ABA  13          HN        ABU  13   0.840  -1.658   4.526
   72    HA   ABA  13           HA       ABU  13  -0.626   0.208   2.930
   73   2HB   ABA  13          HB        ABU  13  -1.696  -2.515   3.601
   74   1HG   ABA  13          HG21      ABU  13  -2.415  -1.241   5.817
   75   2HG   ABA  13          HG22      ABU  13  -0.888  -0.406   5.535
   76   3HG   ABA  13          HG23      ABU  13  -0.914  -2.159   5.716
   77    H    LEU  14           HN       LEU  14   0.782  -2.957   2.337
   78    HA   LEU  14           HA       LEU  14   0.618  -2.542  -0.472
   79   1HB   LEU  14          HB2       LEU  14   2.540  -3.633   0.376
   80   2HB   LEU  14          HB1       LEU  14   1.580  -4.794   1.271
   81    HG   LEU  14           HG       LEU  14   0.844  -5.790  -0.835
   82   1HD1  LEU  14          HD11      LEU  14   2.926  -4.187  -2.269
   83   2HD1  LEU  14          HD12      LEU  14   1.274  -3.587  -2.111
   84   3HD1  LEU  14          HD13      LEU  14   1.582  -5.119  -2.933
   85   1HD2  LEU  14          HD21      LEU  14   3.837  -5.678  -0.882
   86   2HD2  LEU  14          HD22      LEU  14   2.772  -7.054  -1.169
   87   3HD2  LEU  14          HD23      LEU  14   2.975  -6.420   0.466
   88   1HN   ABA  15          HN        ABU  15  -1.617  -2.395  -0.868
   89    HA   ABA  15           HA       ABU  15  -3.056  -4.968  -0.736
   90   2HB   ABA  15          HB        ABU  15  -4.007  -3.285  -2.900
   91   1HG   ABA  15          HG21      ABU  15  -2.071  -3.631  -4.410
   92   2HG   ABA  15          HG22      ABU  15  -1.120  -4.132  -3.012
   93   3HG   ABA  15          HG23      ABU  15  -1.750  -2.490  -3.104
   94   1HN   DHA  16          HN        DHA  16  -5.402  -4.700  -0.927
   95   2HB   DHA  16          HB1       DHA  16  -7.524  -3.426  -1.852
   96   3HB   DHA  16          HB2       DHA  16  -8.449  -2.540  -0.489
   97    H    GLU  17           HN       GLU  17  -5.087  -3.865   1.856
   98    HA   GLU  17           HA       GLU  17  -6.622  -2.819   3.968
   99   1HB   GLU  17          HB2       GLU  17  -4.754  -4.535   4.103
  100   2HB   GLU  17          HB1       GLU  17  -3.629  -3.190   3.986
  101   1HG   GLU  17          HG2       GLU  17  -3.884  -3.818   6.279
  102   2HG   GLU  17          HG1       GLU  17  -4.603  -2.228   6.025
  103    H    CYS  18           HN       CYS  18  -4.285  -1.379   1.819
  104    HA   CYS  18           HA       CYS  18  -4.933   1.224   2.956
  105   1HB   CYS  18          HB2       CYS  18  -2.085   0.679   2.269
  106   2HB   CYS  18          HB1       CYS  18  -2.745   1.980   3.227
  107    H    ILE  19           HN       ILE  19  -2.331   0.344   0.751
  108    HA   ILE  19           HA       ILE  19  -2.828   2.492  -0.861
  109    HB   ILE  19           HB       ILE  19  -0.699   1.022  -0.593
  110   1HG1  ILE  19          HG12      ILE  19  -1.049   3.181  -1.929
  111   2HG1  ILE  19          HG11      ILE  19   0.329   2.169  -2.342
  112   1HG2  ILE  19          HG21      ILE  19  -0.453  -0.180  -2.945
  113   2HG2  ILE  19          HG22      ILE  19  -2.182  -0.420  -2.693
  114   3HG2  ILE  19          HG23      ILE  19  -1.026  -1.014  -1.501
  115   1HD1  ILE  19          HD11      ILE  19  -1.849   3.046  -3.971
  116   2HD1  ILE  19          HD12      ILE  19  -1.765   1.285  -3.947
  117   3HD1  ILE  19          HD13      ILE  19  -0.356   2.228  -4.436
  118   1HN   TEE  20          HN        TEA  20  -3.982  -0.751  -1.160
  119    HB2  TEE  20           HB2      TEA  20  -5.702  -2.390  -4.079
  120    HA   TEE  20           HA       TEA  20  -5.385  -1.549  -2.219