*HEADER    TOXIN                                   19-JAN-06   2FRB              
*TITLE     NMR STRUCTURE OF THE ALPHA-CONOTOXIN GI (ASN4)-                       
*TITLE    2 BENZOYLPHENYLALANINE DERIVATIVE                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ALPHA-CONOTOXIN GIA;                                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 1-13;                                             
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PROTEIN WAS CHEMICALLY SYNTHESIZED, THE           
*SOURCE   4 SEQUENCE CAN BE NATURALLY FOUND IN CONUS GEOGRAPHUS                  
*SOURCE   5 (GEOGRAPHY CONE)                                                     
*KEYWDS    ALPHA-CONOTOXIN GI, BENZOPHENONE ANALOGS, NICOTINIC                   
*KEYWDS   2 ACETYLCHOLINE RECEPTOR ANTAGONIST                                    
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    V.S.PASHKOV, I.MASLENNIKOV, I.V.KASHEVEROV, M.N.ZHMAK,                
*AUTHOR   2 Y.N.UTKIN, V.I.TSETLIN, A.S.ARSENIEV                                 
*REVDAT   2   15-NOV-23 2FRB    1                                                
*REVDAT   1   30-MAY-06 2FRB    0                                                


GLU    1   
CYSS   2
CYSS   3
PBF    4
PRO    5
ALA    6
CYSS   7
GLY    8
ARG    9
HIS   10
TYR   11
SER   12
CYSS  13

     4   4.012 0.000 HA      1
     8   2.205 0.000 QB      1
    12   2.490 0.000 QG      1
    17   8.875 0.000 HN      2
    19   4.517 0.000 HA      2
    21   3.614 0.000 HB2     2
    22   2.482 0.000 HB3     2
    26   9.249 0.000 HN      3
    28   4.576 0.000 HA      3
    30   3.386 0.000 HB2     3
    31   2.926 0.000 HB3     3
    35   6.992 0.000 HN      4
    37   5.428 0.000 HA      4
    39   3.488 0.000 HB2     4
    40   3.310 0.000 HB3     4
    42   7.416 0.000 QD      4
    43   7.788 0.000 QE      4
    56   7.713 0.000 QX      4
    57   7.571 0.000 QY      4
    74   4.268 0.000 HA      5
    76   2.088 0.000 HB2     5
    77   2.450 0.000 HB3     5
    80   2.089 0.000 HG2     5
    81   2.305 0.000 HG3     5
    85   4.111 0.000 QD      5
    88   8.495 0.000 HN      6
    90   4.325 0.000 HA      6
    91   1.538 0.000 QB      6
    98   8.034 0.000 HN      7
   100   4.159 0.000 HA      7
   102   3.132 0.000 HB2     7
   103   2.461 0.000 HB3     7
   107   7.962 0.000 HN      8
   109   3.811 0.000 HA1     8
   110   3.983 0.000 HA2     8
   114   9.005 0.000 HN      9
   116   4.250 0.000 HA      9
   118   1.692 0.000 HB2     9
   119   1.823 0.000 HB3     9
   122   1.494 0.000 HG2     9
   123   1.607 0.000 HG3     9
   128   3.187 0.000 QD      9
   130   7.177 0.000 HE      9
   140   8.252 0.000 HN     10
   142   4.822 0.000 HA     10
   144   3.368 0.000 HB2    10
   145   3.190 0.000 HB3    10
   153   7.324 0.000 HD2    10
   154   8.606 0.000 HE1    10
   157   7.495 0.000 HN     11
   159   4.435 0.000 HA     11
   161   2.997 0.000 HB2    11
   162   2.947 0.000 HB3    11
   177   6.979 0.000 QD     11
   176   6.621 0.000 QE     11
   180   8.370 0.000 HN     12
   182   4.322 0.000 HA     12
   184   3.680 0.000 HB2    12
   185   3.835 0.000 HB3    12
   190   8.598 0.000 HN     13
   192   4.702 0.000 HA     13
   194   3.258 0.000 HB2    13
   195   2.727 0.000 HB3    13


# Number of dimensions 2
   1   4.00715   2.20376 3 U          1.096e+06  0.00e+00 e   0    4    8 0
   2   4.00715   2.48806 3 U          4.388e+05  0.00e+00 e   0    4   12 0
   3   4.00715   8.87612 3 U          9.587e+05  0.00e+00 e   0    4   17 0
  65   2.20376   4.00715 3 A          4.140e+05  0.00e+00 e   0    8    4 0
  67   2.20376   8.87612 3 U          1.643e+05  0.00e+00 e   0    8   17 0
 129   2.48806   4.00715 3 U          1.928e+05  0.00e+00 e   0   12    4 0
 193   8.87612   4.00715 3 A          3.495e+05  0.00e+00 e   0   17    4 0
 194   8.87612   2.20376 3 A          1.044e+05  0.00e+00 e   0   17    8 0
 197   8.87612   2.49041 3 U          9.225e+04  0.00e+00 e   0   17    0 0
 260   4.51574   8.87612 3 U          2.026e+05  0.00e+00 e   0   19   17 0
 261   4.51574   2.47846 3 U          1.198e+06  0.00e+00 e   0   19   22 0
 263   4.51574   9.24875 3 U          1.487e+06  0.00e+00 e   0   19   26 0
 272   4.51574   7.78893 3 U          4.099e+05  0.00e+00 e   0   19   43 0
 324   2.48731   8.87598 3 U          9.873e+04  0.00e+00 e   0   22   17 0
 326   2.47846   3.61370 3 U          3.943e+06  0.00e+00 e   0   22   21 0
 388   3.61370   8.87612 3 U          5.692e+04  0.00e+00 e   0   21   17 0
 390   3.61370   2.47846 3 U          5.448e+06  0.00e+00 e   0   21   22 0
 441   3.61651   8.37023 3 U          1.368e+05  0.00e+00 e   0   21  180 0
 457   9.24875   2.92577 3 U          0.000e+00  0.00e+00 -   0   26   31 0
 459   9.24875   6.98835 3 U          9.872e+04  0.00e+00 e   0   26   35 0
 463   9.24875   7.41378 3 U          0.000e+00  0.00e+00 -   0   26   42 0
 520   4.57859   9.24875 3 A          1.134e+05  0.00e+00 e   0   28   26 0
 521   4.57859   2.92577 3 U          8.016e+05  0.00e+00 e   0   28   31 0
 522   4.57859   3.38932 3 U          5.822e+05  0.00e+00 e   0   28   30 0
 523   4.57859   6.99186 3 U          1.060e+06  0.00e+00 e   0   28   35 0
 567   4.57859   6.62108 3 U          5.875e+05  0.00e+00 e   0   28  176 0
 575   4.57859   2.72881 3 U          5.586e+05  0.00e+00 e   0   28  195 0
 584   2.92577   9.24875 3 U          3.304e+05  0.00e+00 e   0   31   26 0
 586   2.92577   3.38375 3 U          5.964e+06  0.00e+00 e   0   31   30 0
 648   3.38640   9.24875 3 U          3.148e+04  0.00e+00 e   0   30   26 0
 650   3.38375   2.92577 3 U          6.764e+06  0.00e+00 e   0   30   31 0
 712   6.99090   9.24875 3 U          7.208e+04  0.00e+00 e   0   35   26 0
 716   6.99167   5.42856 3 U          0.000e+00  0.00e+00 -   0   35   37 0
 717   6.99167   3.30818 3 U          0.000e+00  0.00e+00 -   0   35   40 0
 719   6.99735   7.41378 3 U          0.000e+00  0.00e+00 -   0   35   42 0
 780   5.42856   6.99167 3 U          3.144e+05  0.00e+00 e   0   37   35 0
 781   5.42856   3.30818 3 U          5.258e+05  0.00e+00 e   0   37   40 0
 782   5.42856   3.48904 3 U          9.336e+05  0.00e+00 e   0   37   39 0
 783   5.42942   7.41378 3 U          1.387e+05  0.00e+00 e   0   37   42 0
 793   5.42943   4.10440 3 U          8.085e+05  0.00e+00 e   0   37   85 0
 823   5.42314   6.62108 3 U          2.736e+05  0.00e+00 e   0   37  176 0
 844   3.30818   6.99167 3 U          6.744e+04  0.00e+00 e   0   40   35 0
 845   3.30818   5.42856 3 U          2.059e+05  0.00e+00 e   0   40   37 0
 846   3.30818   3.48904 3 U          2.897e+06  0.00e+00 e   0   40   39 0
 847   3.31645   7.41378 3 U          1.259e+06  0.00e+00 e   0   40   42 0
 857   3.31468   4.10440 3 U          0.000e+00  0.00e+00 -   0   40   85 0
 909   3.48904   5.42856 3 U          4.496e+05  0.00e+00 e   0   39   37 0
 910   3.48904   3.30818 3 U          3.185e+06  0.00e+00 e   0   39   40 0
 911   3.48393   7.41378 3 U          1.097e+06  0.00e+00 e   0   39   42 0
 968   7.41378   9.24875 3 U          1.422e+05  0.00e+00 e   0   42   26 0
 972   7.41378   6.99031 3 U          3.341e+05  0.00e+00 e   0   42   35 0
 974   7.41378   3.31000 3 A          1.037e+06  0.00e+00 e   0   42   40 0
 975   7.41378   3.48800 3 A          8.417e+05  0.00e+00 e   0   42   39 0
 986   7.41378   8.49467 3 U          4.665e+05  0.00e+00 e   0   42   88 0
 988   7.41378   1.53800 3 A          5.840e+05  0.00e+00 e   0   42   91 0
1052   7.78800   1.53800 3 A          8.791e+05  0.00e+00 e   0   43   91 0
1116   7.71300   1.53800 3 A          1.111e+05  0.00e+00 e   0   56   91 0
1180   7.57100   1.53800 3 A          1.087e+05  0.00e+00 e   0   57   91 0
1301   4.26576   2.08093 3 U          9.639e+05  0.00e+00 e   0   74   76 0
1302   4.26576   2.45025 3 U          1.937e+06  0.00e+00 e   0   74   77 0
1309   4.26576   8.03325 3 U          1.561e+05  0.00e+00 e   0   74   98 0
1335   4.26576   6.62136 3 U          2.470e+05  0.00e+00 e   0   74  176 0
1336   4.26576   6.97848 3 U          2.739e+05  0.00e+00 e   0   74  177 0
1365   2.08093   4.26576 3 U          0.000e+00  0.00e+00 -   0   76   74 0
1370   2.08093   8.49467 3 U          3.371e+05  0.00e+00 e   0   76   88 0
1429   2.45025   4.26576 3 U          3.037e+05  0.00e+00 e   0   77   74 0
1497   2.09021   4.10440 3 U          0.000e+00  0.00e+00 -   0   80   85 0
1561   2.30348   4.10440 3 U          0.000e+00  0.00e+00 -   0   81   85 0
1613   4.10440   5.42856 3 U          1.208e+06  0.00e+00 e   0   85   37 0
1614   4.10440   3.30818 3 U          6.301e+05  0.00e+00 e   0   85   40 0
1616   4.10440   7.41378 3 U          7.299e+04  0.00e+00 e   0   85   42 0
1624   4.10440   2.08770 3 U          1.253e+06  0.00e+00 e   0   85   80 0
1625   4.10440   2.30348 3 U          8.636e+05  0.00e+00 e   0   85   81 0
1626   4.10440   8.49467 3 U          6.544e+04  0.00e+00 e   0   85   88 0
1680   8.49467   7.41378 3 U          4.815e+05  0.00e+00 e   0   88   42 0
1692   8.49467   1.53771 3 U          7.670e+05  0.00e+00 e   0   88   91 0
1693   8.49467   8.03325 3 U          9.553e+04  0.00e+00 e   0   88   98 0
1755   4.32680   8.49467 3 U          6.580e+05  0.00e+00 e   0   90   88 0
1756   4.32680   1.53771 3 U          2.380e+06  0.00e+00 e   0   90   91 0
1757   4.32092   8.03325 3 U          1.871e+05  0.00e+00 e   0   90   98 0
1808   1.53943   7.41378 3 U          5.680e+05  0.00e+00 e   0   91   42 0
1809   1.53943   7.78725 3 U          8.850e+05  0.00e+00 e   0   91   43 0
1810   1.53943   7.71362 3 U          1.346e+05  0.00e+00 e   0   91   56 0
1811   1.53943   7.57092 3 U          9.306e+04  0.00e+00 e   0   91   57 0
1819   1.53703   8.49467 3 U          7.163e+05  0.00e+00 e   0   91   88 0
1821   1.53613   8.03325 3 U          1.361e+05  0.00e+00 e   0   91   98 0
1883   8.03325   8.49467 3 U          5.805e+04  0.00e+00 e   0   98   88 0
1885   8.03325   1.53800 3 A          1.361e+05  0.00e+00 e   0   98   91 0
1888   8.03325   3.13170 3 U          8.202e+05  0.00e+00 e   0   98  102 0
1939   4.14966   7.57041 3 U          4.389e+05  0.00e+00 e   0  100   57 0
1950   4.14966   8.03325 3 U          4.062e+05  0.00e+00 e   0  100   98 0
1951   4.14966   2.46113 3 U          1.058e+06  0.00e+00 e   0  100  103 0
1953   4.15789   7.96144 3 U          1.366e+05  0.00e+00 e   0  100  107 0
2015   2.46113   4.14966 3 U          2.373e+05  0.00e+00 e   0  103  100 0
2016   2.46113   3.13170 3 U          4.508e+06  0.00e+00 e   0  103  102 0
2078   3.13170   8.03325 3 U          8.886e+05  0.00e+00 e   0  102   98 0
2079   3.13170   4.14966 3 U          0.000e+00  0.00e+00 -   0  102  100 0
2080   3.13170   2.46113 3 U          4.600e+06  0.00e+00 e   0  102  103 0
2081   3.13170   7.96175 3 U          1.331e+05  0.00e+00 e   0  102  107 0
2104   3.13170   6.97804 3 U          9.190e+05  0.00e+00 e   0  102  177 0
2145   7.95891   3.13170 3 U          1.258e+05  0.00e+00 e   0  107  102 0
2146   7.96175   3.81105 3 U          5.489e+05  0.00e+00 e   0  107  109 0
2147   7.96175   3.98493 3 U          1.233e+05  0.00e+00 e   0  107  110 0
2210   3.81105   7.96175 3 U          1.070e+06  0.00e+00 e   0  109  107 0
2212   3.81105   9.00123 3 U          3.725e+04  0.00e+00 e   0  109  114 0
2274   3.98493   7.96175 3 U          4.057e+05  0.00e+00 e   0  110  107 0
2276   3.98493   9.00123 3 U          5.963e+05  0.00e+00 e   0  110  114 0
2340   9.00123   3.98493 3 A          2.297e+05  0.00e+00 e   0  114  110 0
2348   9.00123   8.25140 3 U          5.816e+04  0.00e+00 e   0  114  140 0
2405   4.24546   9.00123 3 U          1.941e+05  0.00e+00 e   0  116  114 0
2406   4.25172   1.68370 3 U          1.219e+06  0.00e+00 e   0    0  118 0
2407   4.25172   1.82607 3 U          1.024e+06  0.00e+00 e   0    0  119 0
2408   4.25172   1.50403 3 U          6.229e+05  0.00e+00 e   0  116  122 0
2409   4.25172   1.61525 3 U          6.657e+05  0.00e+00 e   0  116  123 0
2410   4.25097   3.18774 3 U          2.379e+05  0.00e+00 e   0  116  128 0
2412   4.25106   8.25126 3 U          4.327e+05  0.00e+00 e   0  116  140 0
2418   4.24945   7.49480 3 U          1.200e+05  0.00e+00 e   0  116  157 0
2469   1.68370   9.00123 3 U          1.331e+05  0.00e+00 e   0  118  114 0
2474   1.68370   3.18774 3 U          3.138e+05  0.00e+00 e   0  118  128 0
2533   1.82249   9.00123 3 U          4.126e+04  0.00e+00 e   0  119  114 0
2538   1.82190   3.18774 3 U          2.895e+05  0.00e+00 e   0  119  128 0
2597   1.50403   9.00123 3 U          4.487e+04  0.00e+00 e   0  122  114 0
2602   1.50403   3.18774 3 U          6.526e+05  0.00e+00 e   0  122  128 0
2666   1.61525   3.18774 3 U          5.729e+05  0.00e+00 e   0  123  128 0
2731   3.18774   7.17661 3 U          4.811e+05  0.00e+00 e   0  128  130 0
2795   7.17661   3.18774 3 U          4.112e+05  0.00e+00 e   0  130  128 0
2853   8.25140   9.00123 3 U          3.091e+04  0.00e+00 e   0  140  114 0
2862   8.25126   3.18991 3 U          4.526e+05  0.00e+00 e   0  140  145 0
2866   8.25427   7.49522 3 U          2.940e+05  0.00e+00 e   0  140  157 0
2925   4.82031   8.25126 3 U          3.759e+05  0.00e+00 e   0  142  140 0
2926   4.82031   3.18991 3 U          5.549e+05  0.00e+00 e   0  142  145 0
2927   4.82031   3.37131 3 U          1.120e+06  0.00e+00 e   0  142  144 0
2928   4.82387   7.32307 3 U          1.235e+05  0.00e+00 e   0  142  153 0
2930   4.82611   7.49410 3 U          4.606e+05  0.00e+00 e   0  142  157 0
2989   3.18991   8.25126 3 U          5.103e+05  0.00e+00 e   0  145  140 0
2992   3.18991   7.32397 3 U          2.415e+05  0.00e+00 e   0  145  153 0
3056   3.36118   7.32397 3 U          2.963e+04  0.00e+00 e   0  144  153 0
3119   7.32400   3.18991 3 A          2.192e+05  0.00e+00 e   0  153  145 0
3121   7.32532   8.60472 3 U          0.000e+00  0.00e+00 -   0  153  154 0
3185   8.60851   7.32408 3 U          0.000e+00  0.00e+00 -   0  154  153 0
3245   7.49773   8.25123 3 U          2.734e+05  0.00e+00 e   0  157  140 0
3252   7.49423   2.94722 3 U          5.290e+05  0.00e+00 e   0  157  162 0
3253   7.49423   2.99731 3 U          6.155e+05  0.00e+00 e   0  157  161 0
3271   4.43628   3.61289 3 U          2.772e+05  0.00e+00 e   0  159   21 0
3296   4.43500   2.46113 3 A          4.845e+05  0.00e+00 e   0  159  103 0
3297   4.43628   3.13299 3 U          4.072e+05  0.00e+00 e   0  159  102 0
3315   4.43306   7.49423 3 U          3.430e+05  0.00e+00 e   0  159  157 0
3316   4.43306   2.94722 3 U          3.629e+05  0.00e+00 e   0  159  162 0
3317   4.43306   2.99731 3 U          6.598e+05  0.00e+00 e   0  159  161 0
3320   4.43816   6.97848 3 U          5.773e+05  0.00e+00 e   0  159  177 0
3321   4.43438   8.37009 3 U          2.213e+06  0.00e+00 e   0  159  180 0
3533   6.62094   5.42856 3 U          0.000e+00  0.00e+00 -   0  176   37 0
3576   6.62130   6.97974 3 U          0.000e+00  0.00e+00 -   0  176  177 0
3637   6.98071   2.94722 3 U          1.072e+06  0.00e+00 e   0  177  162 0
3638   6.97787   2.99731 3 U          1.069e+06  0.00e+00 e   0  177  161 0
3640   6.98073   6.62108 3 U          0.000e+00  0.00e+00 -   0  177  176 0
3707   8.37009   3.68070 3 U          0.000e+00  0.00e+00 -   0  180  184 0
3770   4.32201   8.37009 3 U          6.357e+05  0.00e+00 e   0  182  180 0
3771   4.32201   3.68070 3 U          4.098e+05  0.00e+00 e   0  182  184 0
3772   4.32201   3.83536 3 U          5.429e+05  0.00e+00 e   0  182  185 0
3773   4.32003   8.59767 3 U          1.924e+06  0.00e+00 e   0  182  190 0
3780   3.67849   8.87612 3 U          6.639e+04  0.00e+00 e   0  184   17 0
3834   3.68070   8.37009 3 U          1.525e+05  0.00e+00 e   0  184  180 0
3835   3.68070   4.32201 3 U          0.000e+00  0.00e+00 -   0  184  182 0
3836   3.68070   3.83536 3 U          0.000e+00  0.00e+00 -   0  184  185 0
3898   3.83536   8.37009 3 U          9.741e+04  0.00e+00 e   0  185  180 0
3899   3.83536   4.32201 3 U          0.000e+00  0.00e+00 -   0  185  182 0
3900   3.83536   3.68070 3 U          0.000e+00  0.00e+00 -   0  185  184 0
3967   8.59767   2.72663 3 U          0.000e+00  0.00e+00 -   0  190  195 0
4030   4.70226   8.59767 3 U          0.000e+00  0.00e+00 -   0  192  190 0
# H2O
4031   4.70226   2.72663 3 U          0.000e+00  0.00e+00 -   0  192  195 0
4032   4.70226   3.25890 3 U          0.000e+00  0.00e+00 -   0  192  194 0
4094   2.72663   8.59767 3 U          3.341e+05  0.00e+00 e   0  195  190 0
4096   2.72663   3.25890 3 U          6.204e+06  0.00e+00 e   0  195  194 0
4152   3.25535   6.62108 3 U          1.661e+05  0.00e+00 e   0  194  176 0
4160   3.25890   2.72663 3 U          6.730e+06  0.00e+00 e   0  194  195 0
4161   3.18253   3.37131 3 U          0.000e+00  0.00e+00 -   0    0  144 0
4162   3.36057   3.18991 3 U          0.000e+00  0.00e+00 -   0    0  145 0
4163   2.98452   7.49447 3 U          1.215e+06  0.00e+00 e   0    0  157 0
4164   4.32437   7.96188 3 U          2.855e+05  0.00e+00 e   0    0  107 0
4165   1.62138   9.00123 3 U          8.702e+04  0.00e+00 e   0    0  114 0
4166   2.97029   6.97826 3 U          2.165e+06  0.00e+00 e   0    0  177 0
4167   4.70442   7.78843 3 U          0.000e+00  0.00e+00 -   0    0    0 0
4168   7.18321   7.58355 3 U          0.000e+00  0.00e+00 -   0    0    0 0
4169   7.58840   7.17851 3 U          0.000e+00  0.00e+00 -   0    0    0 0
4170   3.25767   7.58291 3 U          4.448e+04  0.00e+00 e   0  194    0 0
4171   4.32117   6.97848 3 U          2.113e+05  0.00e+00 e   0    0  177 0
4172   8.49467   2.08490 3 U          0.000e+00  0.00e+00 -   0   88    0 0
4185   8.37474   3.61238 3 U          0.000e+00  0.00e+00 -   0    0    0 0
4189   6.98159   3.13228 3 U          8.171e+05  0.00e+00 e   0  177  102 0


   2  CYSS   HA    HB2    10.2
   2  CYSS   HA    HB3     3.3
   3  CYSS   HA    HB2     7.4
   3  CYSS   HA    HB3     7.2
   4  BPA    HA    HB2     6.2
   4  BPA    HA    HB3     4.1
   7  CYSS   HA    HB2    11.5
   7  CYSS   HA    HB3     3.9
  10  HIS    HA    HB2     4.6
  10  HIS    HA    HB3    10.7
  11  TYR    HA    HB2     5.2
  11  TYR    HA    HB3    10.3
  12  SER    HA    HB3     4.5
  12  SER    HA    HB2     7.5
  13  CYSS   HA    HB2     5.9
  13  CYSS   HA    HB3     8.6
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    GLU   1          1H        GLU   1  -3.271   7.566   0.009
    2    HA   GLU   1           HA       GLU   1  -1.336   7.352   1.208
    3   1HB   GLU   1          1HB       GLU   1  -3.811   6.328   2.459
    4   2HB   GLU   1          2HB       GLU   1  -2.360   5.816   3.297
    5   1HG   GLU   1          1HG       GLU   1  -1.673   8.395   2.977
    6   2HG   GLU   1          2HG       GLU   1  -3.407   8.611   2.845
    7    HE2  GLU   1           HE2      GLU   1  -2.664   9.749   4.972
    8    H    CYS   2           H        CYS   2   0.022   6.030  -0.254
    9    HA   CYS   2           HA       CYS   2   1.324   4.023   0.905
   10   1HB   CYS   2          1HB       CYS   2  -1.253   3.016   0.019
   11   2HB   CYS   2          2HB       CYS   2   0.066   2.167  -0.763
   12    H    CYS   3           H        CYS   3   3.091   4.753  -0.279
   13    HA   CYS   3           HA       CYS   3   2.870   4.435  -3.179
   14   1HB   CYS   3          1HB       CYS   3   4.554   6.603  -1.957
   15   2HB   CYS   3          2HB       CYS   3   4.023   6.422  -3.617
   16   1HB   PBF   4          1HB       PBF   4   7.886   1.606  -1.718
   17   2HB   PBF   4          2HB       PBF   4   7.063   2.959  -0.997
   18    HD2  PBF   4           HD2      PBF   4   4.689   0.687  -0.209
   19    HD1  PBF   4           HD1      PBF   4   8.821   1.397   0.739
   20    HE2  PBF   4           HE2      PBF   4   4.320  -0.186   2.024
   21    HE1  PBF   4           HE1      PBF   4   8.456   0.533   2.990
   22    HI1  PBF   4           HI1      PBF   4   3.452  -0.620   3.877
   23    HI2  PBF   4           HI2      PBF   4   6.869  -2.602   5.607
   24    HK1  PBF   4           HK1      PBF   4   2.023  -2.462   4.643
   25    HK2  PBF   4           HK2      PBF   4   5.427  -4.436   6.326
   26    HCL  PBF   4           HCL      PBF   4   3.006  -4.374   5.855
   27    HA   PBF   4           HA       PBF   4   6.272   2.070  -3.237
   28   1HN   PBF   4          1HN       PBF   4   3.671   2.336  -2.198
   29    HA   PRO   5           HA       PRO   5   5.143  -2.025  -3.859
   30   1HB   PRO   5          1HB       PRO   5   7.529  -3.277  -4.313
   31   2HB   PRO   5          2HB       PRO   5   6.725  -2.286  -5.513
   32   1HG   PRO   5          1HG       PRO   5   9.097  -1.646  -3.869
   33   2HG   PRO   5          2HG       PRO   5   8.540  -0.874  -5.340
   34   1HD   PRO   5          1HD       PRO   5   8.267   0.128  -2.666
   35   2HD   PRO   5          2HD       PRO   5   7.609   0.842  -4.126
   36    H    ALA   6           H        ALA   6   6.495  -1.151  -1.046
   37    HA   ALA   6           HA       ALA   6   6.610  -3.895  -0.046
   38   1HB   ALA   6          1HB       ALA   6   7.851  -1.297   0.631
   39   2HB   ALA   6          2HB       ALA   6   7.298  -2.234   2.040
   40   3HB   ALA   6          3HB       ALA   6   8.450  -2.953   0.889
   41    H    CYS   7           H        CYS   7   4.247  -1.755  -0.724
   42    HA   CYS   7           HA       CYS   7   2.935  -1.815   1.847
   43   1HB   CYS   7          1HB       CYS   7   2.771  -0.213  -0.535
   44   2HB   CYS   7          2HB       CYS   7   1.186  -0.863  -0.166
   45    H    GLY   8           H        GLY   8   3.218  -3.655  -1.105
   46   1HA   GLY   8          1HA       GLY   8   2.378  -5.912  -1.028
   47   2HA   GLY   8          2HA       GLY   8   0.911  -5.311  -0.282
   48    H    ARG   9           H        ARG   9  -0.825  -5.153  -1.626
   49    HA   ARG   9           HA       ARG   9  -0.209  -4.672  -4.431
   50   1HB   ARG   9          1HB       ARG   9  -2.264  -5.946  -4.979
   51   2HB   ARG   9          2HB       ARG   9  -1.187  -6.926  -4.003
   52   1HG   ARG   9          1HG       ARG   9  -2.537  -6.038  -1.950
   53   2HG   ARG   9          2HG       ARG   9  -3.723  -5.495  -3.120
   54   1HD   ARG   9          1HD       ARG   9  -2.761  -8.337  -3.375
   55   2HD   ARG   9          2HD       ARG   9  -3.801  -7.970  -2.014
   56    HE   ARG   9           HE       ARG   9  -4.655  -8.240  -4.721
   57   1HH1  ARG   9          1HH1      ARG   9  -5.173  -6.081  -1.960
   58   2HH1  ARG   9          2HH1      ARG   9  -6.766  -5.621  -2.460
   59   1HH2  ARG   9          1HH2      ARG   9  -7.677  -6.547  -4.474
   60    H    HIS  10           H        HIS  10  -1.093  -3.036  -1.782
   61    HA   HIS  10           HA       HIS  10  -3.327  -1.653  -3.069
   62   1HB   HIS  10          1HB       HIS  10  -2.754  -2.436  -0.326
   63   2HB   HIS  10          2HB       HIS  10  -3.064  -0.715  -0.442
   64    HD1  HIS  10           HD1      HIS  10  -5.014  -2.851   0.903
   65    HD2  HIS  10           HD2      HIS  10  -5.418  -1.215  -2.939
   66    HE1  HIS  10           HE1      HIS  10  -7.481  -3.071   0.287
   67    H    TYR  11           H        TYR  11  -0.352  -1.459  -3.675
   68    HA   TYR  11           HA       TYR  11   0.587   0.969  -2.585
   69   1HB   TYR  11          1HB       TYR  11   2.150  -0.610  -3.556
   70   2HB   TYR  11          2HB       TYR  11   1.131  -0.883  -4.954
   71    HD1  TYR  11           HD1      TYR  11   3.026  -0.575  -6.479
   72    HD2  TYR  11           HD2      TYR  11   1.795   2.550  -3.830
   73    HE1  TYR  11           HE1      TYR  11   4.403   1.101  -7.805
   74    HE2  TYR  11           HE2      TYR  11   3.176   4.216  -5.165
   75    HH   TYR  11           HH       TYR  11   5.352   3.928  -6.698
   76    H    SER  12           H        SER  12  -1.300   2.403  -2.821
   77    HA   SER  12           HA       SER  12  -1.528   3.338  -5.576
   78   1HB   SER  12          1HB       SER  12  -3.569   2.379  -3.931
   79   2HB   SER  12          2HB       SER  12  -3.710   4.115  -3.739
   80    HG   SER  12           HG       SER  12  -4.846   2.908  -5.635
   81    H    CYS  13           H        CYS  13  -1.137   5.535  -5.950
   82    HA   CYS  13           HA       CYS  13  -0.698   7.156  -3.549
   83   1HB   CYS  13          1HB       CYS  13   1.336   6.318  -5.072
   84   2HB   CYS  13          2HB       CYS  13   0.881   7.728  -6.007
  Start of MODEL    2
    1   1H    GLU   1          1H        GLU   1  -4.519   7.300   2.267
    2    HA   GLU   1           HA       GLU   1  -4.257   5.166   2.915
    3   1HB   GLU   1          1HB       GLU   1  -6.245   5.464   0.715
    4   2HB   GLU   1          2HB       GLU   1  -5.835   3.809   1.118
    5   1HG   GLU   1          1HG       GLU   1  -6.564   4.044   3.380
    6   2HG   GLU   1          2HG       GLU   1  -6.498   5.794   3.318
    7    HE2  GLU   1           HE2      GLU   1  -9.700   4.465   3.397
    8    H    CYS   2           H        CYS   2  -2.111   4.444   2.697
    9    HA   CYS   2           HA       CYS   2  -0.498   3.152   1.956
   10   1HB   CYS   2          1HB       CYS   2  -2.806   2.066   0.474
   11   2HB   CYS   2          2HB       CYS   2  -1.246   1.730  -0.249
   12    H    CYS   3           H        CYS   3   1.291   3.799   0.764
   13    HA   CYS   3           HA       CYS   3   1.060   4.633  -1.922
   14   1HB   CYS   3          1HB       CYS   3   0.134   6.646  -0.836
   15   2HB   CYS   3          2HB       CYS   3   1.607   6.819   0.097
   16   1HB   PBF   4          1HB       PBF   4   6.587   2.929   0.195
   17   2HB   PBF   4          2HB       PBF   4   5.372   3.854   1.029
   18    HD2  PBF   4           HD2      PBF   4   3.325   1.446   1.314
   19    HD1  PBF   4           HD1      PBF   4   7.495   1.888   2.263
   20    HE2  PBF   4           HE2      PBF   4   3.026   0.026   3.257
   21    HE1  PBF   4           HE1      PBF   4   7.201   0.472   4.226
   22    HI1  PBF   4           HI1      PBF   4   4.311   0.073   7.766
   23    HI2  PBF   4           HI2      PBF   4   2.576  -1.953   4.379
   24    HK1  PBF   4           HK1      PBF   4   2.227  -0.272   9.013
   25    HK2  PBF   4           HK2      PBF   4   0.503  -2.252   5.633
   26    HCL  PBF   4           HCL      PBF   4   0.319  -1.422   7.949
   27    HA   PBF   4           HA       PBF   4   5.103   3.392  -1.452
   28   1HN   PBF   4          1HN       PBF   4   2.423   2.737  -0.419
   29    HA   PRO   5           HA       PRO   5   5.096  -0.569  -3.106
   30   1HB   PRO   5          1HB       PRO   5   7.754  -1.124  -3.415
   31   2HB   PRO   5          2HB       PRO   5   6.863  -0.069  -4.494
   32   1HG   PRO   5          1HG       PRO   5   8.807   0.649  -2.386
   33   2HG   PRO   5          2HG       PRO   5   8.240   1.617  -3.732
   34   1HD   PRO   5          1HD       PRO   5   7.434   1.852  -0.989
   35   2HD   PRO   5          2HD       PRO   5   6.783   2.740  -2.352
   36    H    ALA   6           H        ALA   6   5.878  -0.136   0.011
   37    HA   ALA   6           HA       ALA   6   6.501  -2.971   0.400
   38   1HB   ALA   6          1HB       ALA   6   7.335  -0.487   1.629
   39   2HB   ALA   6          2HB       ALA   6   6.579  -1.540   2.848
   40   3HB   ALA   6          3HB       ALA   6   7.957  -2.134   1.891
   41    H    CYS   7           H        CYS   7   3.817  -1.284  -0.161
   42    HA   CYS   7           HA       CYS   7   2.328  -2.024   2.190
   43   1HB   CYS   7          1HB       CYS   7   2.039  -0.128   0.091
   44   2HB   CYS   7          2HB       CYS   7   0.651  -1.195   0.022
   45    H    GLY   8           H        GLY   8   3.034  -3.129  -1.120
   46   1HA   GLY   8          1HA       GLY   8   2.842  -5.545  -1.422
   47   2HA   GLY   8          2HA       GLY   8   1.264  -5.457  -0.666
   48    H    ARG   9           H        ARG   9  -0.489  -5.336  -2.003
   49    HA   ARG   9           HA       ARG   9   0.061  -4.380  -4.698
   50   1HB   ARG   9          1HB       ARG   9  -1.718  -5.887  -5.486
   51   2HB   ARG   9          2HB       ARG   9  -0.564  -6.809  -4.543
   52   1HG   ARG   9          1HG       ARG   9  -2.024  -6.837  -2.606
   53   2HG   ARG   9          2HG       ARG   9  -3.087  -5.631  -3.304
   54   1HD   ARG   9          1HD       ARG   9  -4.332  -7.473  -3.910
   55   2HD   ARG   9          2HD       ARG   9  -3.231  -7.513  -5.274
   56    HE   ARG   9           HE       ARG   9  -2.451  -9.542  -4.450
   57   1HH1  ARG   9          1HH1      ARG   9  -3.561  -7.608  -1.697
   58   2HH1  ARG   9          2HH1      ARG   9  -3.192  -8.832  -0.528
   59   1HH2  ARG   9          1HH2      ARG   9  -2.254 -10.911  -1.263
   60    H    HIS  10           H        HIS  10  -1.109  -3.288  -1.874
   61    HA   HIS  10           HA       HIS  10  -3.513  -2.098  -3.040
   62   1HB   HIS  10          1HB       HIS  10  -3.091  -3.365  -0.582
   63   2HB   HIS  10          2HB       HIS  10  -3.128  -1.659  -0.186
   64    HD1  HIS  10           HD1      HIS  10  -5.300  -0.577  -2.031
   65    HD2  HIS  10           HD2      HIS  10  -5.613  -4.249  -0.028
   66    HE1  HIS  10           HE1      HIS  10  -7.793  -1.098  -1.880
   67    H    TYR  11           H        TYR  11  -0.532  -1.397  -3.414
   68    HA   TYR  11           HA       TYR  11  -0.096   1.023  -2.017
   69   1HB   TYR  11          1HB       TYR  11   1.807  -0.123  -2.946
   70   2HB   TYR  11          2HB       TYR  11   0.955  -0.518  -4.426
   71    HD1  TYR  11           HD1      TYR  11   0.958   0.983  -6.315
   72    HD2  TYR  11           HD2      TYR  11   2.761   2.155  -2.616
   73    HE1  TYR  11           HE1      TYR  11   2.076   2.950  -7.475
   74    HE2  TYR  11           HE2      TYR  11   3.873   4.118  -3.789
   75    HH   TYR  11           HH       TYR  11   4.067   4.345  -7.132
   76    H    SER  12           H        SER  12  -1.197   2.897  -2.276
   77    HA   SER  12           HA       SER  12  -2.142   3.451  -4.980
   78   1HB   SER  12          1HB       SER  12  -3.465   3.736  -2.305
   79   2HB   SER  12          2HB       SER  12  -3.778   5.008  -3.468
   80    HG   SER  12           HG       SER  12  -4.000   2.278  -4.312
   81    H    CYS  13           H        CYS  13  -1.192   5.230  -5.909
   82    HA   CYS  13           HA       CYS  13  -0.404   7.407  -4.157
   83   1HB   CYS  13          1HB       CYS  13   1.479   5.902  -5.969
   84   2HB   CYS  13          2HB       CYS  13   1.778   7.560  -5.488
  Start of MODEL    3
    1   1H    GLU   1          1H        GLU   1  -4.059   6.189   0.986
    2    HA   GLU   1           HA       GLU   1  -2.065   7.139   1.195
    3   1HB   GLU   1          1HB       GLU   1  -2.775   7.541   3.730
    4   2HB   GLU   1          2HB       GLU   1  -1.651   6.235   4.047
    5   1HG   GLU   1          1HG       GLU   1   0.060   7.553   2.614
    6   2HG   GLU   1          2HG       GLU   1  -1.057   8.900   2.695
    7    HE2  GLU   1           HE2      GLU   1   0.867   9.900   4.267
    8    H    CYS   2           H        CYS   2  -0.220   6.180   0.370
    9    HA   CYS   2           HA       CYS   2   1.206   4.144   1.300
   10   1HB   CYS   2          1HB       CYS   2  -1.344   3.090   0.374
   11   2HB   CYS   2          2HB       CYS   2   0.004   2.373  -0.487
   12    H    CYS   3           H        CYS   3   2.909   5.034   0.140
   13    HA   CYS   3           HA       CYS   3   2.600   4.998  -2.771
   14   1HB   CYS   3          1HB       CYS   3   2.447   7.311  -1.938
   15   2HB   CYS   3          2HB       CYS   3   4.007   7.137  -1.157
   16   1HB   PBF   4          1HB       PBF   4   7.743   2.204  -1.763
   17   2HB   PBF   4          2HB       PBF   4   6.912   3.461  -0.892
   18    HD2  PBF   4           HD2      PBF   4   4.620   1.153  -0.133
   19    HD1  PBF   4           HD1      PBF   4   8.827   1.714   0.552
   20    HE2  PBF   4           HE2      PBF   4   4.403   0.083   2.033
   21    HE1  PBF   4           HE1      PBF   4   8.615   0.651   2.737
   22    HI1  PBF   4           HI1      PBF   4   3.839   0.717   3.917
   23    HI2  PBF   4           HI2      PBF   4   6.089  -2.568   5.572
   24    HK1  PBF   4           HK1      PBF   4   1.796  -0.210   4.912
   25    HK2  PBF   4           HK2      PBF   4   4.035  -3.484   6.521
   26    HCL  PBF   4           HCL      PBF   4   1.887  -2.312   6.202
   27    HA   PBF   4           HA       PBF   4   6.049   2.737  -3.167
   28   1HN   PBF   4          1HN       PBF   4   3.491   2.835  -2.004
   29    HA   PRO   5           HA       PRO   5   5.002  -1.323  -4.085
   30   1HB   PRO   5          1HB       PRO   5   7.397  -2.453  -4.761
   31   2HB   PRO   5          2HB       PRO   5   6.503  -1.391  -5.830
   32   1HG   PRO   5          1HG       PRO   5   8.937  -0.814  -4.256
   33   2HG   PRO   5          2HG       PRO   5   8.283   0.061  -5.626
   34   1HD   PRO   5          1HD       PRO   5   8.119   0.823  -2.866
   35   2HD   PRO   5          2HD       PRO   5   7.367   1.636  -4.224
   36    H    ALA   6           H        ALA   6   6.473  -0.647  -1.277
   37    HA   ALA   6           HA       ALA   6   6.708  -3.462  -0.524
   38   1HB   ALA   6          1HB       ALA   6   7.491  -1.993   1.656
   39   2HB   ALA   6          2HB       ALA   6   8.586  -2.538   0.363
   40   3HB   ALA   6          3HB       ALA   6   7.914  -0.890   0.324
   41    H    CYS   7           H        CYS   7   4.254  -1.373  -0.906
   42    HA   CYS   7           HA       CYS   7   3.099  -1.600   1.722
   43   1HB   CYS   7          1HB       CYS   7   2.702   0.047  -0.604
   44   2HB   CYS   7          2HB       CYS   7   1.179  -0.686  -0.142
   45    H    GLY   8           H        GLY   8   3.346  -3.394  -1.239
   46   1HA   GLY   8          1HA       GLY   8   2.595  -5.692  -1.116
   47   2HA   GLY   8          2HA       GLY   8   1.105  -5.127  -0.386
   48    H    ARG   9           H        ARG   9  -0.612  -5.148  -1.759
   49    HA   ARG   9           HA       ARG   9  -0.011  -4.550  -4.545
   50   1HB   ARG   9          1HB       ARG   9  -1.827  -6.065  -5.195
   51   2HB   ARG   9          2HB       ARG   9  -0.739  -6.928  -4.126
   52   1HG   ARG   9          1HG       ARG   9  -2.277  -6.356  -2.187
   53   2HG   ARG   9          2HG       ARG   9  -3.392  -5.638  -3.333
   54   1HD   ARG   9          1HD       ARG   9  -3.944  -7.717  -4.315
   55   2HD   ARG   9          2HD       ARG   9  -2.445  -8.473  -3.812
   56    HE   ARG   9           HE       ARG   9  -4.885  -8.439  -2.314
   57   1HH1  ARG   9          1HH1      ARG   9  -1.398  -8.067  -1.807
   58   2HH1  ARG   9          2HH1      ARG   9  -1.451  -8.628  -0.169
   59   1HH2  ARG   9          1HH2      ARG   9  -3.553  -9.276   0.782
   60    H    HIS  10           H        HIS  10  -1.126  -3.119  -1.861
   61    HA   HIS  10           HA       HIS  10  -3.477  -1.956  -3.157
   62   1HB   HIS  10          1HB       HIS  10  -3.206  -3.039  -0.629
   63   2HB   HIS  10          2HB       HIS  10  -3.027  -1.322  -0.324
   64    HD1  HIS  10           HD1      HIS  10  -5.228  -0.439   0.441
   65    HD2  HIS  10           HD2      HIS  10  -5.648  -3.206  -2.684
   66    HE1  HIS  10           HE1      HIS  10  -7.721  -0.539  -0.095
   67    H    TYR  11           H        TYR  11  -0.445  -1.429  -3.522
   68    HA   TYR  11           HA       TYR  11   0.183   1.025  -2.356
   69   1HB   TYR  11          1HB       TYR  11   1.931  -0.240  -3.417
   70   2HB   TYR  11          2HB       TYR  11   0.922  -0.646  -4.791
   71    HD1  TYR  11           HD1      TYR  11   1.913   2.647  -3.275
   72    HD2  TYR  11           HD2      TYR  11   1.921   0.131  -6.735
   73    HE1  TYR  11           HE1      TYR  11   3.003   4.502  -4.630
   74    HE2  TYR  11           HE2      TYR  11   3.011   1.994  -8.079
   75    HH   TYR  11           HH       TYR  11   3.196   4.380  -8.023
   76    H    SER  12           H        SER  12  -1.354   2.660  -2.457
   77    HA   SER  12           HA       SER  12  -2.129   3.410  -5.168
   78   1HB   SER  12          1HB       SER  12  -3.703   2.999  -2.764
   79   2HB   SER  12          2HB       SER  12  -3.854   4.670  -3.268
   80    HG   SER  12           HG       SER  12  -5.025   4.074  -4.964
   81    H    CYS  13           H        CYS  13  -0.880   5.130  -5.814
   82    HA   CYS  13           HA       CYS  13  -0.461   7.237  -3.824
   83   1HB   CYS  13          1HB       CYS  13   1.602   5.880  -4.260
   84   2HB   CYS  13          2HB       CYS  13   1.545   6.409  -5.930
  Start of MODEL    4
    1   1H    GLU   1          1H        GLU   1  -4.891   3.446   4.588
    2    HA   GLU   1           HA       GLU   1  -4.614   5.255   2.314
    3   1HB   GLU   1          1HB       GLU   1  -3.495   5.387   5.080
    4   2HB   GLU   1          2HB       GLU   1  -2.374   5.789   3.794
    5   1HG   GLU   1          1HG       GLU   1  -5.124   7.009   3.656
    6   2HG   GLU   1          2HG       GLU   1  -4.036   7.622   4.885
    7    HE2  GLU   1           HE2      GLU   1  -3.833   9.706   3.367
    8    H    CYS   2           H        CYS   2  -2.043   5.229   1.671
    9    HA   CYS   2           HA       CYS   2  -0.389   3.197   2.026
   10   1HB   CYS   2          1HB       CYS   2  -2.759   2.181   0.633
   11   2HB   CYS   2          2HB       CYS   2  -1.263   1.852  -0.219
   12    H    CYS   3           H        CYS   3   1.402   3.953   0.936
   13    HA   CYS   3           HA       CYS   3   1.193   4.756  -1.787
   14   1HB   CYS   3          1HB       CYS   3   0.383   6.767  -0.406
   15   2HB   CYS   3          2HB       CYS   3   2.049   6.929   0.116
   16   1HB   PBF   4          1HB       PBF   4   6.684   2.854   0.150
   17   2HB   PBF   4          2HB       PBF   4   5.506   3.795   1.019
   18    HD2  PBF   4           HD2      PBF   4   3.415   1.417   1.301
   19    HD1  PBF   4           HD1      PBF   4   7.604   1.779   2.199
   20    HE2  PBF   4           HE2      PBF   4   3.119  -0.022   3.231
   21    HE1  PBF   4           HE1      PBF   4   7.313   0.344   4.149
   22    HI1  PBF   4           HI1      PBF   4   2.574  -1.817   4.679
   23    HI2  PBF   4           HI2      PBF   4   6.514  -2.982   5.988
   24    HK1  PBF   4           HK1      PBF   4   1.846  -4.153   4.863
   25    HK2  PBF   4           HK2      PBF   4   5.769  -5.303   6.129
   26    HCL  PBF   4           HCL      PBF   4   3.440  -5.898   5.575
   27    HA   PBF   4           HA       PBF   4   5.180   3.370  -1.462
   28   1HN   PBF   4          1HN       PBF   4   2.497   2.765  -0.448
   29    HA   PRO   5           HA       PRO   5   5.054  -0.569  -3.162
   30   1HB   PRO   5          1HB       PRO   5   7.693  -1.185  -3.519
   31   2HB   PRO   5          2HB       PRO   5   6.812  -0.095  -4.571
   32   1HG   PRO   5          1HG       PRO   5   8.805   0.549  -2.485
   33   2HG   PRO   5          2HG       PRO   5   8.241   1.548  -3.810
   34   1HD   PRO   5          1HD       PRO   5   7.483   1.768  -1.052
   35   2HD   PRO   5          2HD       PRO   5   6.833   2.688  -2.394
   36    H    ALA   6           H        ALA   6   5.898  -0.195  -0.053
   37    HA   ALA   6           HA       ALA   6   6.460  -3.047   0.293
   38   1HB   ALA   6          1HB       ALA   6   7.951  -2.262   1.778
   39   2HB   ALA   6          2HB       ALA   6   7.366  -0.598   1.539
   40   3HB   ALA   6          3HB       ALA   6   6.599  -1.646   2.757
   41    H    CYS   7           H        CYS   7   3.807  -1.291  -0.208
   42    HA   CYS   7           HA       CYS   7   2.332  -2.029   2.152
   43   1HB   CYS   7          1HB       CYS   7   2.047  -0.119   0.050
   44   2HB   CYS   7          2HB       CYS   7   0.627  -1.146   0.040
   45    H    GLY   8           H        GLY   8   3.124  -3.223  -1.068
   46   1HA   GLY   8          1HA       GLY   8   2.828  -5.595  -1.407
   47   2HA   GLY   8          2HA       GLY   8   1.248  -5.473  -0.659
   48    H    ARG   9           H        ARG   9  -0.487  -5.350  -2.015
   49    HA   ARG   9           HA       ARG   9   0.087  -4.371  -4.697
   50   1HB   ARG   9          1HB       ARG   9  -1.724  -5.862  -5.498
   51   2HB   ARG   9          2HB       ARG   9  -0.521  -6.790  -4.624
   52   1HG   ARG   9          1HG       ARG   9  -2.033  -6.429  -2.524
   53   2HG   ARG   9          2HG       ARG   9  -3.270  -5.917  -3.655
   54   1HD   ARG   9          1HD       ARG   9  -1.857  -8.506  -4.262
   55   2HD   ARG   9          2HD       ARG   9  -2.968  -8.506  -2.907
   56    HE   ARG   9           HE       ARG   9  -3.717  -8.516  -5.658
   57   1HH1  ARG   9          1HH1      ARG   9  -4.627  -6.884  -2.648
   58   2HH1  ARG   9          2HH1      ARG   9  -6.265  -6.614  -3.144
   59   1HH2  ARG   9          1HH2      ARG   9  -6.977  -7.373  -5.303
   60    H    HIS  10           H        HIS  10  -1.102  -3.302  -1.879
   61    HA   HIS  10           HA       HIS  10  -3.498  -2.104  -3.058
   62   1HB   HIS  10          1HB       HIS  10  -2.956  -3.290  -0.496
   63   2HB   HIS  10          2HB       HIS  10  -3.351  -1.599  -0.262
   64    HD1  HIS  10           HD1      HIS  10  -4.826  -4.287  -2.587
   65    HD2  HIS  10           HD2      HIS  10  -6.016  -1.446   0.260
   66    HE1  HIS  10           HE1      HIS  10  -7.371  -4.425  -2.460
   67    H    TYR  11           H        TYR  11  -0.584  -1.358  -3.484
   68    HA   TYR  11           HA       TYR  11  -0.146   1.029  -2.001
   69   1HB   TYR  11          1HB       TYR  11   1.776  -0.089  -2.921
   70   2HB   TYR  11          2HB       TYR  11   0.943  -0.480  -4.412
   71    HD1  TYR  11           HD1      TYR  11   0.945   1.039  -6.289
   72    HD2  TYR  11           HD2      TYR  11   2.717   2.189  -2.568
   73    HE1  TYR  11           HE1      TYR  11   2.059   3.023  -7.424
   74    HE2  TYR  11           HE2      TYR  11   3.825   4.168  -3.716
   75    HH   TYR  11           HH       TYR  11   4.338   4.412  -6.788
   76    H    SER  12           H        SER  12  -1.209   2.923  -2.258
   77    HA   SER  12           HA       SER  12  -2.175   3.483  -4.954
   78   1HB   SER  12          1HB       SER  12  -3.740   3.167  -2.713
   79   2HB   SER  12          2HB       SER  12  -3.463   4.896  -2.666
   80    HG   SER  12           HG       SER  12  -4.164   4.913  -4.984
   81    H    CYS  13           H        CYS  13  -1.232   5.253  -5.908
   82    HA   CYS  13           HA       CYS  13  -0.395   7.435  -4.194
   83   1HB   CYS  13          1HB       CYS  13   1.475   5.836  -5.928
   84   2HB   CYS  13          2HB       CYS  13   1.793   7.518  -5.555
  Start of MODEL    5
    1   1H    GLU   1          1H        GLU   1  -4.590   6.120   3.946
    2    HA   GLU   1           HA       GLU   1  -3.703   6.003   1.654
    3   1HB   GLU   1          1HB       GLU   1  -2.450   7.160   4.030
    4   2HB   GLU   1          2HB       GLU   1  -1.248   6.816   2.803
    5   1HG   GLU   1          1HG       GLU   1  -2.859   7.977   1.125
    6   2HG   GLU   1          2HG       GLU   1  -3.737   8.549   2.530
    7    HE2  GLU   1           HE2      GLU   1  -0.878  10.474   1.095
    8    H    CYS   2           H        CYS   2  -1.069   5.763   0.928
    9    HA   CYS   2           HA       CYS   2   0.476   3.763   1.768
   10   1HB   CYS   2          1HB       CYS   2  -1.982   2.619   0.749
   11   2HB   CYS   2          2HB       CYS   2  -0.610   2.080  -0.198
   12    H    CYS   3           H        CYS   3   2.131   4.874   0.728
   13    HA   CYS   3           HA       CYS   3   1.915   4.994  -2.188
   14   1HB   CYS   3          1HB       CYS   3   1.530   7.231  -1.337
   15   2HB   CYS   3          2HB       CYS   3   2.981   7.152  -0.357
   16   1HB   PBF   4          1HB       PBF   4   7.266   2.643  -1.225
   17   2HB   PBF   4          2HB       PBF   4   6.286   3.748  -0.303
   18    HD2  PBF   4           HD2      PBF   4   4.120   1.561   0.508
   19    HD1  PBF   4           HD1      PBF   4   8.408   1.712   0.787
   20    HE2  PBF   4           HE2      PBF   4   4.020   0.338   2.600
   21    HE1  PBF   4           HE1      PBF   4   8.316   0.495   2.897
   22    HI1  PBF   4           HI1      PBF   4   5.464  -2.678   5.499
   23    HI2  PBF   4           HI2      PBF   4   3.940   1.316   4.932
   24    HK1  PBF   4           HK1      PBF   4   3.482  -3.221   6.840
   25    HK2  PBF   4           HK2      PBF   4   1.996   0.756   6.299
   26    HCL  PBF   4           HCL      PBF   4   1.754  -1.507   7.251
   27    HA   PBF   4           HA       PBF   4   5.575   3.117  -2.655
   28   1HN   PBF   4          1HN       PBF   4   2.981   2.891  -1.631
   29    HA   PRO   5           HA       PRO   5   4.981  -0.947  -3.904
   30   1HB   PRO   5          1HB       PRO   5   7.502  -1.791  -4.536
   31   2HB   PRO   5          2HB       PRO   5   6.556  -0.742  -5.571
   32   1HG   PRO   5          1HG       PRO   5   8.852  -0.056  -3.840
   33   2HG   PRO   5          2HG       PRO   5   8.175   0.853  -5.177
   34   1HD   PRO   5          1HD       PRO   5   7.817   1.388  -2.381
   35   2HD   PRO   5          2HD       PRO   5   7.049   2.225  -3.715
   36    H    ALA   6           H        ALA   6   6.259  -0.345  -0.985
   37    HA   ALA   6           HA       ALA   6   6.692  -3.186  -0.422
   38   1HB   ALA   6          1HB       ALA   6   7.905  -0.707   0.434
   39   2HB   ALA   6          2HB       ALA   6   7.237  -1.561   1.845
   40   3HB   ALA   6          3HB       ALA   6   8.407  -2.379   0.782
   41    H    CYS   7           H        CYS   7   4.109  -1.272  -0.747
   42    HA   CYS   7           HA       CYS   7   2.921  -1.711   1.840
   43   1HB   CYS   7          1HB       CYS   7   2.483   0.052  -0.366
   44   2HB   CYS   7          2HB       CYS   7   1.006  -0.847  -0.084
   45    H    GLY   8           H        GLY   8   3.275  -3.263  -1.275
   46   1HA   GLY   8          1HA       GLY   8   2.726  -5.628  -1.296
   47   2HA   GLY   8          2HA       GLY   8   1.207  -5.238  -0.515
   48    H    ARG   9           H        ARG   9  -0.544  -5.206  -1.846
   49    HA   ARG   9           HA       ARG   9  -0.012  -4.472  -4.614
   50   1HB   ARG   9          1HB       ARG   9  -1.839  -5.981  -5.276
   51   2HB   ARG   9          2HB       ARG   9  -0.691  -6.871  -4.295
   52   1HG   ARG   9          1HG       ARG   9  -2.194  -6.308  -2.266
   53   2HG   ARG   9          2HG       ARG   9  -3.388  -5.750  -3.421
   54   1HD   ARG   9          1HD       ARG   9  -3.769  -7.907  -4.289
   55   2HD   ARG   9          2HD       ARG   9  -2.182  -8.492  -3.830
   56    HE   ARG   9           HE       ARG   9  -4.547  -8.667  -2.233
   57   1HH1  ARG   9          1HH1      ARG   9  -1.110  -7.885  -1.875
   58   2HH1  ARG   9          2HH1      ARG   9  -1.041  -8.384  -0.218
   59   1HH2  ARG   9          1HH2      ARG   9  -3.021  -9.228   0.836
   60    H    HIS  10           H        HIS  10  -1.096  -3.165  -1.854
   61    HA   HIS  10           HA       HIS  10  -3.473  -1.969  -3.077
   62   1HB   HIS  10          1HB       HIS  10  -3.911  -3.162  -0.989
   63   2HB   HIS  10          2HB       HIS  10  -2.685  -2.223  -0.161
   64    HD1  HIS  10           HD1      HIS  10  -4.043  -0.860   1.462
   65    HD2  HIS  10           HD2      HIS  10  -5.584  -0.714  -2.436
   66    HE1  HIS  10           HE1      HIS  10  -5.932   0.855   1.504
   67    H    TYR  11           H        TYR  11  -0.484  -1.374  -3.470
   68    HA   TYR  11           HA       TYR  11   0.010   1.089  -2.155
   69   1HB   TYR  11          1HB       TYR  11   1.876  -0.210  -2.993
   70   2HB   TYR  11          2HB       TYR  11   1.060  -0.558  -4.504
   71    HD1  TYR  11           HD1      TYR  11   2.749   0.133  -6.029
   72    HD2  TYR  11           HD2      TYR  11   1.406   2.820  -2.983
   73    HE1  TYR  11           HE1      TYR  11   4.011   2.038  -7.144
   74    HE2  TYR  11           HE2      TYR  11   2.672   4.716  -4.108
   75    HH   TYR  11           HH       TYR  11   4.030   5.280  -5.691
   76    H    SER  12           H        SER  12  -1.555   2.671  -2.469
   77    HA   SER  12           HA       SER  12  -2.002   3.367  -5.267
   78   1HB   SER  12          1HB       SER  12  -4.202   4.243  -4.611
   79   2HB   SER  12          2HB       SER  12  -4.060   2.561  -4.141
   80    HG   SER  12           HG       SER  12  -4.973   3.941  -2.453
   81    H    CYS  13           H        CYS  13  -1.247   5.371  -5.876
   82    HA   CYS  13           HA       CYS  13  -1.493   7.699  -4.582
   83   1HB   CYS  13          1HB       CYS  13  -0.340   7.293  -2.660
   84   2HB   CYS  13          2HB       CYS  13   0.750   6.142  -3.407
  Start of MODEL    6
    1   1H    GLU   1          1H        GLU   1  -3.662   6.628   0.220
    2    HA   GLU   1           HA       GLU   1  -1.895   7.085   1.395
    3   1HB   GLU   1          1HB       GLU   1  -3.566   6.920   3.321
    4   2HB   GLU   1          2HB       GLU   1  -2.975   5.296   3.613
    5   1HG   GLU   1          1HG       GLU   1  -0.919   6.027   4.417
    6   2HG   GLU   1          2HG       GLU   1  -0.890   7.441   3.383
    7    HE2  GLU   1           HE2      GLU   1  -2.523   9.495   5.498
    8    H    CYS   2           H        CYS   2  -0.272   6.133   0.155
    9    HA   CYS   2           HA       CYS   2   1.404   4.341   1.148
   10   1HB   CYS   2          1HB       CYS   2  -0.983   2.917   0.253
   11   2HB   CYS   2          2HB       CYS   2   0.473   2.336  -0.529
   12    H    CYS   3           H        CYS   3   3.182   4.627  -0.172
   13    HA   CYS   3           HA       CYS   3   2.714   4.821  -3.035
   14   1HB   CYS   3          1HB       CYS   3   2.688   7.134  -2.051
   15   2HB   CYS   3          2HB       CYS   3   4.347   6.883  -1.543
   16   1HB   PBF   4          1HB       PBF   4   7.835   1.937  -2.375
   17   2HB   PBF   4          2HB       PBF   4   7.090   3.240  -1.494
   18    HD2  PBF   4           HD2      PBF   4   4.839   0.987  -0.472
   19    HD1  PBF   4           HD1      PBF   4   9.089   1.534  -0.126
   20    HE2  PBF   4           HE2      PBF   4   4.777   0.008   1.746
   21    HE1  PBF   4           HE1      PBF   4   9.034   0.563   2.110
   22    HI1  PBF   4           HI1      PBF   4   5.346  -2.239   4.638
   23    HI2  PBF   4           HI2      PBF   4   5.752   2.054   4.660
   24    HK1  PBF   4           HK1      PBF   4   3.481  -2.049   6.220
   25    HK2  PBF   4           HK2      PBF   4   3.914   2.208   6.260
   26    HCL  PBF   4           HCL      PBF   4   2.770   0.167   7.042
   27    HA   PBF   4           HA       PBF   4   6.040   2.447  -3.661
   28   1HN   PBF   4          1HN       PBF   4   3.576   2.631  -2.375
   29    HA   PRO   5           HA       PRO   5   4.912  -1.637  -4.349
   30   1HB   PRO   5          1HB       PRO   5   7.248  -2.824  -5.124
   31   2HB   PRO   5          2HB       PRO   5   6.302  -1.793  -6.178
   32   1HG   PRO   5          1HG       PRO   5   8.835  -1.188  -4.779
   33   2HG   PRO   5          2HG       PRO   5   8.107  -0.358  -6.140
   34   1HD   PRO   5          1HD       PRO   5   8.122   0.513  -3.407
   35   2HD   PRO   5          2HD       PRO   5   7.296   1.282  -4.748
   36    H    ALA   6           H        ALA   6   6.554  -0.872  -1.663
   37    HA   ALA   6           HA       ALA   6   6.789  -3.662  -0.814
   38   1HB   ALA   6          1HB       ALA   6   8.708  -2.840   0.032
   39   2HB   ALA   6          2HB       ALA   6   8.205  -1.161  -0.276
   40   3HB   ALA   6          3HB       ALA   6   7.708  -1.977   1.225
   41    H    CYS   7           H        CYS   7   4.364  -1.530  -1.116
   42    HA   CYS   7           HA       CYS   7   3.391  -1.628   1.596
   43   1HB   CYS   7          1HB       CYS   7   2.870  -0.053  -0.764
   44   2HB   CYS   7          2HB       CYS   7   1.368  -0.708  -0.141
   45    H    GLY   8           H        GLY   8   3.299  -3.451  -1.388
   46   1HA   GLY   8          1HA       GLY   8   2.506  -5.752  -1.075
   47   2HA   GLY   8          2HA       GLY   8   1.070  -5.084  -0.324
   48    H    ARG   9           H        ARG   9  -0.690  -5.124  -1.643
   49    HA   ARG   9           HA       ARG   9  -0.160  -4.686  -4.473
   50   1HB   ARG   9          1HB       ARG   9  -2.110  -6.113  -4.963
   51   2HB   ARG   9          2HB       ARG   9  -0.993  -6.989  -3.935
   52   1HG   ARG   9          1HG       ARG   9  -2.358  -6.352  -1.926
   53   2HG   ARG   9          2HG       ARG   9  -3.483  -5.504  -2.969
   54   1HD   ARG   9          1HD       ARG   9  -4.324  -7.492  -3.920
   55   2HD   ARG   9          2HD       ARG   9  -2.862  -8.398  -3.588
   56    HE   ARG   9           HE       ARG   9  -5.130  -8.198  -1.854
   57   1HH1  ARG   9          1HH1      ARG   9  -1.591  -8.148  -1.685
   58   2HH1  ARG   9          2HH1      ARG   9  -1.537  -8.754  -0.063
   59   1HH2  ARG   9          1HH2      ARG   9  -3.587  -9.247   1.075
   60    H    HIS  10           H        HIS  10  -1.128  -3.078  -1.816
   61    HA   HIS  10           HA       HIS  10  -3.397  -1.800  -3.157
   62   1HB   HIS  10          1HB       HIS  10  -3.733  -0.896  -0.711
   63   2HB   HIS  10          2HB       HIS  10  -4.328  -2.474  -1.189
   64    HD1  HIS  10           HD1      HIS  10  -3.030  -4.587  -0.280
   65    HD2  HIS  10           HD2      HIS  10  -1.671  -0.904   1.200
   66    HE1  HIS  10           HE1      HIS  10  -1.547  -5.125   1.726
   67    H    TYR  11           H        TYR  11  -0.435  -1.421  -3.625
   68    HA   TYR  11           HA       TYR  11   0.297   1.026  -2.388
   69   1HB   TYR  11          1HB       TYR  11   2.055  -0.383  -3.234
   70   2HB   TYR  11          2HB       TYR  11   1.145  -0.801  -4.672
   71    HD1  TYR  11           HD1      TYR  11   1.505   2.711  -3.614
   72    HD2  TYR  11           HD2      TYR  11   3.026  -0.375  -6.157
   73    HE1  TYR  11           HE1      TYR  11   2.809   4.440  -4.945
   74    HE2  TYR  11           HE2      TYR  11   4.325   1.365  -7.479
   75    HH   TYR  11           HH       TYR  11   5.152   3.489  -7.327
   76    H    SER  12           H        SER  12  -1.508   2.469  -2.729
   77    HA   SER  12           HA       SER  12  -1.645   3.365  -5.503
   78   1HB   SER  12          1HB       SER  12  -3.797   2.989  -3.424
   79   2HB   SER  12          2HB       SER  12  -3.990   4.281  -4.592
   80    HG   SER  12           HG       SER  12  -4.942   2.191  -5.242
   81    H    CYS  13           H        CYS  13  -0.930   5.447  -5.815
   82    HA   CYS  13           HA       CYS  13  -1.360   7.398  -3.754
   83   1HB   CYS  13          1HB       CYS  13   0.837   7.950  -3.253
   84   2HB   CYS  13          2HB       CYS  13   0.805   6.200  -3.165
  Start of MODEL    7
    1   1H    GLU   1          1H        GLU   1  -3.583   7.482   0.497
    2    HA   GLU   1           HA       GLU   1  -1.867   7.473   1.829
    3   1HB   GLU   1          1HB       GLU   1  -4.039   6.238   3.433
    4   2HB   GLU   1          2HB       GLU   1  -2.430   5.933   4.059
    5   1HG   GLU   1          1HG       GLU   1  -3.609   8.677   3.416
    6   2HG   GLU   1          2HG       GLU   1  -3.362   8.017   5.020
    7    HE2  GLU   1           HE2      GLU   1  -1.731   9.659   2.487
    8    H    CYS   2           H        CYS   2  -0.537   6.286   0.290
    9    HA   CYS   2           HA       CYS   2   0.955   4.307   1.288
   10   1HB   CYS   2          1HB       CYS   2  -1.605   3.204   0.547
   11   2HB   CYS   2          2HB       CYS   2  -0.346   2.512  -0.457
   12    H    CYS   3           H        CYS   3   2.626   5.169   0.063
   13    HA   CYS   3           HA       CYS   3   2.267   5.014  -2.837
   14   1HB   CYS   3          1HB       CYS   3   2.069   7.326  -2.370
   15   2HB   CYS   3          2HB       CYS   3   3.403   7.300  -1.232
   16   1HB   PBF   4          1HB       PBF   4   7.516   2.443  -1.894
   17   2HB   PBF   4          2HB       PBF   4   6.654   3.703  -1.058
   18    HD2  PBF   4           HD2      PBF   4   4.486   1.238  -0.249
   19    HD1  PBF   4           HD1      PBF   4   8.613   2.187   0.492
   20    HE2  PBF   4           HE2      PBF   4   4.313   0.237   1.953
   21    HE1  PBF   4           HE1      PBF   4   8.444   1.194   2.713
   22    HI1  PBF   4           HI1      PBF   4   8.816  -0.719   4.377
   23    HI2  PBF   4           HI2      PBF   4   4.749  -2.128   4.636
   24    HK1  PBF   4           HK1      PBF   4   9.599  -2.893   5.203
   25    HK2  PBF   4           HK2      PBF   4   5.556  -4.269   5.488
   26    HCL  PBF   4           HCL      PBF   4   7.975  -4.664   5.770
   27    HA   PBF   4           HA       PBF   4   5.781   2.876  -3.287
   28   1HN   PBF   4          1HN       PBF   4   3.236   2.917  -2.141
   29    HA   PRO   5           HA       PRO   5   4.901  -1.253  -4.069
   30   1HB   PRO   5          1HB       PRO   5   7.336  -2.307  -4.725
   31   2HB   PRO   5          2HB       PRO   5   6.394  -1.316  -5.821
   32   1HG   PRO   5          1HG       PRO   5   8.812  -0.594  -4.281
   33   2HG   PRO   5          2HG       PRO   5   8.117   0.211  -5.673
   34   1HD   PRO   5          1HD       PRO   5   7.937   1.053  -2.937
   35   2HD   PRO   5          2HD       PRO   5   7.146   1.792  -4.315
   36    H    ALA   6           H        ALA   6   6.353  -0.431  -1.292
   37    HA   ALA   6           HA       ALA   6   6.714  -3.207  -0.454
   38   1HB   ALA   6          1HB       ALA   6   7.877  -0.601   0.230
   39   2HB   ALA   6          2HB       ALA   6   7.380  -1.526   1.668
   40   3HB   ALA   6          3HB       ALA   6   8.517  -2.240   0.499
   41    H    CYS   7           H        CYS   7   4.171  -1.224  -0.885
   42    HA   CYS   7           HA       CYS   7   3.027  -1.465   1.750
   43   1HB   CYS   7          1HB       CYS   7   2.561   0.142  -0.602
   44   2HB   CYS   7          2HB       CYS   7   1.068  -0.617  -0.088
   45    H    GLY   8           H        GLY   8   3.344  -3.270  -1.193
   46   1HA   GLY   8          1HA       GLY   8   2.660  -5.589  -1.051
   47   2HA   GLY   8          2HA       GLY   8   1.146  -5.060  -0.346
   48    H    ARG   9           H        ARG   9  -0.552  -5.150  -1.741
   49    HA   ARG   9           HA       ARG   9   0.068  -4.566  -4.526
   50   1HB   ARG   9          1HB       ARG   9  -1.752  -6.115  -5.158
   51   2HB   ARG   9          2HB       ARG   9  -0.591  -6.947  -4.143
   52   1HG   ARG   9          1HG       ARG   9  -2.079  -6.446  -2.140
   53   2HG   ARG   9          2HG       ARG   9  -3.267  -5.781  -3.244
   54   1HD   ARG   9          1HD       ARG   9  -3.772  -7.879  -4.192
   55   2HD   ARG   9          2HD       ARG   9  -2.208  -8.559  -3.791
   56    HE   ARG   9           HE       ARG   9  -4.547  -8.685  -2.152
   57   1HH1  ARG   9          1HH1      ARG   9  -1.068  -8.090  -1.838
   58   2HH1  ARG   9          2HH1      ARG   9  -0.992  -8.662  -0.205
   59   1HH2  ARG   9          1HH2      ARG   9  -2.991  -9.451   0.857
   60    H    HIS  10           H        HIS  10  -1.120  -3.135  -1.871
   61    HA   HIS  10           HA       HIS  10  -3.489  -2.054  -3.205
   62   1HB   HIS  10          1HB       HIS  10  -3.200  -3.080  -0.655
   63   2HB   HIS  10          2HB       HIS  10  -3.069  -1.354  -0.383
   64    HD1  HIS  10           HD1      HIS  10  -5.469  -2.215   0.899
   65    HD2  HIS  10           HD2      HIS  10  -5.456  -1.654  -3.258
   66    HE1  HIS  10           HE1      HIS  10  -7.909  -1.934   0.208
   67    H    TYR  11           H        TYR  11  -0.577  -1.417  -3.743
   68    HA   TYR  11           HA       TYR  11   0.157   0.985  -2.570
   69   1HB   TYR  11          1HB       TYR  11   1.750  -0.204  -3.929
   70   2HB   TYR  11          2HB       TYR  11   0.570  -0.523  -5.185
   71    HD1  TYR  11           HD1      TYR  11   0.094   1.137  -6.923
   72    HD2  TYR  11           HD2      TYR  11   2.969   1.921  -3.853
   73    HE1  TYR  11           HE1      TYR  11   1.007   3.092  -8.267
   74    HE2  TYR  11           HE2      TYR  11   3.872   3.874  -5.208
   75    HH   TYR  11           HH       TYR  11   2.607   4.560  -8.443
   76    H    SER  12           H        SER  12  -1.147   2.761  -2.430
   77    HA   SER  12           HA       SER  12  -2.453   3.545  -4.919
   78   1HB   SER  12          1HB       SER  12  -3.386   3.592  -2.059
   79   2HB   SER  12          2HB       SER  12  -3.926   4.889  -3.107
   80    HG   SER  12           HG       SER  12  -4.567   2.131  -3.159
   81    H    CYS  13           H        CYS  13  -0.764   4.901  -5.683
   82    HA   CYS  13           HA       CYS  13  -0.064   7.102  -3.881
   83   1HB   CYS  13          1HB       CYS  13   1.793   5.583  -4.611
   84   2HB   CYS  13          2HB       CYS  13   1.513   6.107  -6.260
  Start of MODEL    8
    1   1H    GLU   1          1H        GLU   1  -4.329   6.186   0.106
    2    HA   GLU   1           HA       GLU   1  -3.422   6.494   2.152
    3   1HB   GLU   1          1HB       GLU   1  -4.087   5.130   4.140
    4   2HB   GLU   1          2HB       GLU   1  -5.433   6.010   3.443
    5   1HG   GLU   1          1HG       GLU   1  -5.126   3.365   2.195
    6   2HG   GLU   1          2HG       GLU   1  -5.310   3.231   3.933
    7    HE2  GLU   1           HE2      GLU   1  -8.570   3.555   2.087
    8    H    CYS   2           H        CYS   2  -1.684   5.755   0.677
    9    HA   CYS   2           HA       CYS   2  -0.041   3.924   1.688
   10   1HB   CYS   2          1HB       CYS   2  -2.233   2.531   0.390
   11   2HB   CYS   2          2HB       CYS   2  -0.699   2.133  -0.358
   12    H    CYS   3           H        CYS   3   1.767   4.822   0.765
   13    HA   CYS   3           HA       CYS   3   1.746   5.132  -2.136
   14   1HB   CYS   3          1HB       CYS   3   1.259   7.317  -0.878
   15   2HB   CYS   3          2HB       CYS   3   2.925   7.247  -0.342
   16   1HB   PBF   4          1HB       PBF   4   7.070   2.910  -0.845
   17   2HB   PBF   4          2HB       PBF   4   6.004   3.992   0.006
   18    HD2  PBF   4           HD2      PBF   4   3.947   1.443   0.474
   19    HD1  PBF   4           HD1      PBF   4   8.031   2.335   1.476
   20    HE2  PBF   4           HE2      PBF   4   3.696   0.221   2.555
   21    HE1  PBF   4           HE1      PBF   4   7.784   1.120   3.576
   22    HI1  PBF   4           HI1      PBF   4   7.763  -1.504   5.346
   23    HI2  PBF   4           HI2      PBF   4   3.565  -2.039   4.524
   24    HK1  PBF   4           HK1      PBF   4   7.945  -3.896   5.864
   25    HK2  PBF   4           HK2      PBF   4   3.769  -4.408   5.078
   26    HCL  PBF   4           HCL      PBF   4   5.952  -5.347   5.742
   27    HA   PBF   4           HA       PBF   4   5.452   3.316  -2.377
   28   1HN   PBF   4          1HN       PBF   4   2.812   3.032  -1.532
   29    HA   PRO   5           HA       PRO   5   5.051  -0.776  -3.613
   30   1HB   PRO   5          1HB       PRO   5   7.628  -1.541  -4.105
   31   2HB   PRO   5          2HB       PRO   5   6.702  -0.534  -5.199
   32   1HG   PRO   5          1HG       PRO   5   8.882   0.244  -3.360
   33   2HG   PRO   5          2HG       PRO   5   8.245   1.118  -4.740
   34   1HD   PRO   5          1HD       PRO   5   7.726   1.667  -1.973
   35   2HD   PRO   5          2HD       PRO   5   7.000   2.465  -3.353
   36    H    ALA   6           H        ALA   6   6.151  -0.105  -0.639
   37    HA   ALA   6           HA       ALA   6   6.669  -2.918  -0.021
   38   1HB   ALA   6          1HB       ALA   6   7.585  -0.317   0.984
   39   2HB   ALA   6          2HB       ALA   6   7.047  -1.404   2.287
   40   3HB   ALA   6          3HB       ALA   6   8.320  -1.929   1.159
   41    H    CYS   7           H        CYS   7   4.025  -1.120  -0.518
   42    HA   CYS   7           HA       CYS   7   2.696  -1.604   1.989
   43   1HB   CYS   7          1HB       CYS   7   2.299   0.095  -0.289
   44   2HB   CYS   7          2HB       CYS   7   0.849  -0.855  -0.031
   45    H    GLY   8           H        GLY   8   3.154  -3.043  -1.217
   46   1HA   GLY   8          1HA       GLY   8   2.789  -5.464  -1.259
   47   2HA   GLY   8          2HA       GLY   8   1.240  -5.182  -0.489
   48    H    ARG   9           H        ARG   9  -0.488  -5.253  -1.848
   49    HA   ARG   9           HA       ARG   9   0.038  -4.476  -4.604
   50   1HB   ARG   9          1HB       ARG   9  -1.700  -6.047  -5.290
   51   2HB   ARG   9          2HB       ARG   9  -0.606  -6.897  -4.217
   52   1HG   ARG   9          1HG       ARG   9  -2.190  -6.412  -2.297
   53   2HG   ARG   9          2HG       ARG   9  -3.302  -5.685  -3.440
   54   1HD   ARG   9          1HD       ARG   9  -3.832  -7.741  -4.454
   55   2HD   ARG   9          2HD       ARG   9  -2.301  -8.475  -4.023
   56    HE   ARG   9           HE       ARG   9  -4.696  -8.594  -2.470
   57   1HH1  ARG   9          1HH1      ARG   9  -1.221  -8.080  -2.012
   58   2HH1  ARG   9          2HH1      ARG   9  -1.217  -8.698  -0.394
   59   1HH2  ARG   9          1HH2      ARG   9  -3.268  -9.474   0.571
   60    H    HIS  10           H        HIS  10  -1.098  -3.176  -1.859
   61    HA   HIS  10           HA       HIS  10  -3.508  -2.061  -3.088
   62   1HB   HIS  10          1HB       HIS  10  -2.862  -2.965  -0.409
   63   2HB   HIS  10          2HB       HIS  10  -3.375  -1.289  -0.383
   64    HD1  HIS  10           HD1      HIS  10  -4.693  -4.186  -2.532
   65    HD2  HIS  10           HD2      HIS  10  -6.008  -1.417   0.332
   66    HE1  HIS  10           HE1      HIS  10  -7.213  -4.526  -2.312
   67    H    TYR  11           H        TYR  11  -0.553  -1.393  -3.567
   68    HA   TYR  11           HA       TYR  11  -0.005   1.064  -2.318
   69   1HB   TYR  11          1HB       TYR  11   1.803  -0.113  -3.378
   70   2HB   TYR  11          2HB       TYR  11   0.822  -0.552  -4.761
   71    HD1  TYR  11           HD1      TYR  11   2.933   2.056  -3.269
   72    HD2  TYR  11           HD2      TYR  11   0.520   0.996  -6.639
   73    HE1  TYR  11           HE1      TYR  11   3.943   3.970  -4.603
   74    HE2  TYR  11           HE2      TYR  11   1.539   2.914  -7.962
   75    HH   TYR  11           HH       TYR  11   4.234   4.746  -6.695
   76    H    SER  12           H        SER  12  -1.324   2.824  -2.460
   77    HA   SER  12           HA       SER  12  -2.304   3.436  -5.139
   78   1HB   SER  12          1HB       SER  12  -4.205   4.629  -3.970
   79   2HB   SER  12          2HB       SER  12  -4.208   2.889  -3.764
   80    HG   SER  12           HG       SER  12  -4.588   4.109  -1.761
   81    H    CYS  13           H        CYS  13  -0.506   4.778  -5.692
   82    HA   CYS  13           HA       CYS  13   0.087   6.956  -3.865
   83   1HB   CYS  13          1HB       CYS  13   1.520   5.569  -6.042
   84   2HB   CYS  13          2HB       CYS  13   1.770   7.303  -5.978
  Start of MODEL    9
    1   1H    GLU   1          1H        GLU   1  -4.789   5.940  -0.247
    2    HA   GLU   1           HA       GLU   1  -2.482   7.660   0.231
    3   1HB   GLU   1          1HB       GLU   1  -2.363   6.625   2.482
    4   2HB   GLU   1          2HB       GLU   1  -3.910   7.406   2.217
    5   1HG   GLU   1          1HG       GLU   1  -4.897   5.444   2.787
    6   2HG   GLU   1          2HG       GLU   1  -4.327   4.793   1.263
    7    HE2  GLU   1           HE2      GLU   1  -4.428   2.966   2.981
    8    H    CYS   2           H        CYS   2  -0.735   5.933   1.489
    9    HA   CYS   2           HA       CYS   2   0.689   4.282   1.201
   10   1HB   CYS   2          1HB       CYS   2  -1.751   3.122   0.120
   11   2HB   CYS   2          2HB       CYS   2  -0.325   2.498  -0.686
   12    H    CYS   3           H        CYS   3   2.505   4.937   0.102
   13    HA   CYS   3           HA       CYS   3   2.316   5.062  -2.800
   14   1HB   CYS   3          1HB       CYS   3   2.015   7.367  -1.838
   15   2HB   CYS   3          2HB       CYS   3   3.634   7.246  -1.179
   16   1HB   PBF   4          1HB       PBF   4   7.508   2.480  -1.425
   17   2HB   PBF   4          2HB       PBF   4   6.582   3.710  -0.614
   18    HD2  PBF   4           HD2      PBF   4   4.322   1.352   0.037
   19    HD1  PBF   4           HD1      PBF   4   8.473   2.011   0.938
   20    HE2  PBF   4           HE2      PBF   4   4.016   0.286   2.194
   21    HE1  PBF   4           HE1      PBF   4   8.172   0.952   3.113
   22    HI1  PBF   4           HI1      PBF   4   3.204  -0.352   4.475
   23    HI2  PBF   4           HI2      PBF   4   6.890  -2.522   5.019
   24    HK1  PBF   4           HK1      PBF   4   1.951  -2.363   5.111
   25    HK2  PBF   4           HK2      PBF   4   5.615  -4.517   5.615
   26    HCL  PBF   4           HCL      PBF   4   3.149  -4.447   5.670
   27    HA   PBF   4           HA       PBF   4   5.884   2.950  -2.931
   28   1HN   PBF   4          1HN       PBF   4   3.257   2.940  -1.884
   29    HA   PRO   5           HA       PRO   5   5.051  -1.150  -3.895
   30   1HB   PRO   5          1HB       PRO   5   7.524  -2.191  -4.414
   31   2HB   PRO   5          2HB       PRO   5   6.661  -1.165  -5.542
   32   1HG   PRO   5          1HG       PRO   5   8.968  -0.494  -3.819
   33   2HG   PRO   5          2HG       PRO   5   8.370   0.353  -5.232
   34   1HD   PRO   5          1HD       PRO   5   8.003   1.114  -2.491
   35   2HD   PRO   5          2HD       PRO   5   7.308   1.895  -3.897
   36    H    ALA   6           H        ALA   6   6.310  -0.413  -1.002
   37    HA   ALA   6           HA       ALA   6   6.596  -3.217  -0.224
   38   1HB   ALA   6          1HB       ALA   6   8.377  -2.257   0.800
   39   2HB   ALA   6          2HB       ALA   6   7.696  -0.619   0.654
   40   3HB   ALA   6          3HB       ALA   6   7.184  -1.680   1.989
   41    H    CYS   7           H        CYS   7   4.104  -1.211  -0.764
   42    HA   CYS   7           HA       CYS   7   2.802  -1.449   1.791
   43   1HB   CYS   7          1HB       CYS   7   2.477   0.136  -0.592
   44   2HB   CYS   7          2HB       CYS   7   0.959  -0.644  -0.195
   45    H    GLY   8           H        GLY   8   3.318  -3.308  -1.083
   46   1HA   GLY   8          1HA       GLY   8   2.659  -5.606  -1.038
   47   2HA   GLY   8          2HA       GLY   8   1.140  -5.141  -0.298
   48    H    ARG   9           H        ARG   9  -0.595  -5.166  -1.651
   49    HA   ARG   9           HA       ARG   9  -0.019  -4.622  -4.453
   50   1HB   ARG   9          1HB       ARG   9  -1.889  -6.114  -5.030
   51   2HB   ARG   9          2HB       ARG   9  -0.775  -6.970  -3.982
   52   1HG   ARG   9          1HG       ARG   9  -2.265  -6.260  -2.006
   53   2HG   ARG   9          2HG       ARG   9  -3.428  -5.691  -3.186
   54   1HD   ARG   9          1HD       ARG   9  -3.904  -7.866  -3.976
   55   2HD   ARG   9          2HD       ARG   9  -2.361  -8.510  -3.453
   56    HE   ARG   9           HE       ARG   9  -4.767  -8.454  -1.896
   57   1HH1  ARG   9          1HH1      ARG   9  -1.283  -7.930  -1.525
   58   2HH1  ARG   9          2HH1      ARG   9  -1.270  -8.369   0.151
   59   1HH2  ARG   9          1HH2      ARG   9  -3.320  -9.013   1.211
   60    H    HIS  10           H        HIS  10  -1.095  -3.106  -1.792
   61    HA   HIS  10           HA       HIS  10  -3.434  -1.936  -3.104
   62   1HB   HIS  10          1HB       HIS  10  -3.173  -2.961  -0.556
   63   2HB   HIS  10          2HB       HIS  10  -2.944  -1.245  -0.288
   64    HD1  HIS  10           HD1      HIS  10  -5.345  -1.779   1.040
   65    HD2  HIS  10           HD2      HIS  10  -5.404  -1.609  -3.151
   66    HE1  HIS  10           HE1      HIS  10  -7.781  -1.417   0.373
   67    H    TYR  11           H        TYR  11  -0.613  -1.387  -3.828
   68    HA   TYR  11           HA       TYR  11   0.153   1.067  -2.628
   69   1HB   TYR  11          1HB       TYR  11   1.847  -0.281  -3.697
   70   2HB   TYR  11          2HB       TYR  11   0.807  -0.662  -5.055
   71    HD1  TYR  11           HD1      TYR  11   3.037   1.891  -3.591
   72    HD2  TYR  11           HD2      TYR  11   0.669   0.800  -6.983
   73    HE1  TYR  11           HE1      TYR  11   4.152   3.716  -4.965
   74    HE2  TYR  11           HE2      TYR  11   1.792   2.629  -8.346
   75    HH   TYR  11           HH       TYR  11   4.359   4.625  -6.915
   76    H    SER  12           H        SER  12  -1.361   2.718  -2.744
   77    HA   SER  12           HA       SER  12  -2.128   3.434  -5.466
   78   1HB   SER  12          1HB       SER  12  -3.730   3.656  -2.885
   79   2HB   SER  12          2HB       SER  12  -4.183   4.499  -4.353
   80    HG   SER  12           HG       SER  12  -3.812   2.039  -5.196
   81    H    CYS  13           H        CYS  13  -0.344   4.889  -5.725
   82    HA   CYS  13           HA       CYS  13   0.341   6.759  -3.742
   83   1HB   CYS  13          1HB       CYS  13   1.046   6.320  -6.611
   84   2HB   CYS  13          2HB       CYS  13   1.409   7.880  -5.899
  Start of MODEL   10
    1   1H    GLU   1          1H        GLU   1  -3.823   6.729  -1.232
    2    HA   GLU   1           HA       GLU   1  -2.694   7.002   0.800
    3   1HB   GLU   1          1HB       GLU   1  -4.963   5.373   1.754
    4   2HB   GLU   1          2HB       GLU   1  -3.431   4.854   2.428
    5   1HG   GLU   1          1HG       GLU   1  -3.001   7.384   2.922
    6   2HG   GLU   1          2HG       GLU   1  -4.709   7.609   2.602
    7    HE2  GLU   1           HE2      GLU   1  -4.353   7.512   5.887
    8    H    CYS   2           H        CYS   2  -1.101   5.265   1.875
    9    HA   CYS   2           HA       CYS   2   0.357   3.637   1.625
   10   1HB   CYS   2          1HB       CYS   2  -1.974   2.521   0.284
   11   2HB   CYS   2          2HB       CYS   2  -0.479   1.945  -0.426
   12    H    CYS   3           H        CYS   3   2.036   4.926   0.789
   13    HA   CYS   3           HA       CYS   3   2.153   5.027  -2.138
   14   1HB   CYS   3          1HB       CYS   3   1.734   7.245  -1.144
   15   2HB   CYS   3          2HB       CYS   3   3.196   7.094  -0.190
   16   1HB   PBF   4          1HB       PBF   4   7.342   2.544  -0.781
   17   2HB   PBF   4          2HB       PBF   4   6.314   3.667   0.063
   18    HD2  PBF   4           HD2      PBF   4   4.063   1.493   0.696
   19    HD1  PBF   4           HD1      PBF   4   8.313   1.625   1.329
   20    HE2  PBF   4           HE2      PBF   4   3.784   0.278   2.777
   21    HE1  PBF   4           HE1      PBF   4   8.041   0.415   3.429
   22    HI1  PBF   4           HI1      PBF   4   4.028   1.628   5.264
   23    HI2  PBF   4           HI2      PBF   4   4.596  -2.585   5.987
   24    HK1  PBF   4           HK1      PBF   4   1.955   1.551   6.574
   25    HK2  PBF   4           HK2      PBF   4   2.512  -2.638   7.257
   26    HCL  PBF   4           HCL      PBF   4   1.188  -0.578   7.561
   27    HA   PBF   4           HA       PBF   4   5.772   3.036  -2.335
   28   1HN   PBF   4          1HN       PBF   4   3.108   2.879  -1.536
   29    HA   PRO   5           HA       PRO   5   5.179  -1.020  -3.611
   30   1HB   PRO   5          1HB       PRO   5   7.720  -1.900  -4.094
   31   2HB   PRO   5          2HB       PRO   5   6.849  -0.842  -5.186
   32   1HG   PRO   5          1HG       PRO   5   9.051  -0.181  -3.327
   33   2HG   PRO   5          2HG       PRO   5   8.464   0.732  -4.703
   34   1HD   PRO   5          1HD       PRO   5   7.954   1.283  -1.935
   35   2HD   PRO   5          2HD       PRO   5   7.275   2.125  -3.314
   36    H    ALA   6           H        ALA   6   6.285  -0.425  -0.625
   37    HA   ALA   6           HA       ALA   6   6.663  -3.265  -0.028
   38   1HB   ALA   6          1HB       ALA   6   7.823  -0.786   0.903
   39   2HB   ALA   6          2HB       ALA   6   7.063  -1.640   2.268
   40   3HB   ALA   6          3HB       ALA   6   8.298  -2.459   1.282
   41    H    CYS   7           H        CYS   7   4.116  -1.333  -0.520
   42    HA   CYS   7           HA       CYS   7   2.757  -1.738   1.980
   43   1HB   CYS   7          1HB       CYS   7   2.450  -0.044  -0.305
   44   2HB   CYS   7          2HB       CYS   7   0.962  -0.942  -0.080
   45    H    GLY   8           H        GLY   8   3.141  -3.230  -1.217
   46   1HA   GLY   8          1HA       GLY   8   2.680  -5.637  -1.225
   47   2HA   GLY   8          2HA       GLY   8   1.147  -5.281  -0.456
   48    H    ARG   9           H        ARG   9  -0.594  -5.263  -1.802
   49    HA   ARG   9           HA       ARG   9  -0.038  -4.567  -4.574
   50   1HB   ARG   9          1HB       ARG   9  -1.910  -6.031  -5.206
   51   2HB   ARG   9          2HB       ARG   9  -0.803  -6.933  -4.192
   52   1HG   ARG   9          1HG       ARG   9  -2.237  -6.679  -2.245
   53   2HG   ARG   9          2HG       ARG   9  -3.245  -5.500  -3.061
   54   1HD   ARG   9          1HD       ARG   9  -4.585  -7.325  -3.477
   55   2HD   ARG   9          2HD       ARG   9  -3.491  -7.571  -4.824
   56    HE   ARG   9           HE       ARG   9  -2.822  -9.539  -3.782
   57   1HH1  ARG   9          1HH1      ARG   9  -3.811  -7.258  -1.258
   58   2HH1  ARG   9          2HH1      ARG   9  -3.503  -8.365   0.037
   59   1HH2  ARG   9          1HH2      ARG   9  -2.683 -10.560  -0.465
   60    H    HIS  10           H        HIS  10  -1.101  -3.170  -1.840
   61    HA   HIS  10           HA       HIS  10  -3.439  -1.934  -3.090
   62   1HB   HIS  10          1HB       HIS  10  -2.870  -2.861  -0.409
   63   2HB   HIS  10          2HB       HIS  10  -3.257  -1.152  -0.384
   64    HD1  HIS  10           HD1      HIS  10  -5.452  -0.976  -2.531
   65    HD2  HIS  10           HD2      HIS  10  -5.226  -4.045   0.319
   66    HE1  HIS  10           HE1      HIS  10  -7.809  -1.928  -2.318
   67    H    TYR  11           H        TYR  11  -0.487  -1.422  -3.621
   68    HA   TYR  11           HA       TYR  11   0.219   1.002  -2.373
   69   1HB   TYR  11          1HB       TYR  11   1.941  -0.300  -3.443
   70   2HB   TYR  11          2HB       TYR  11   0.930  -0.657  -4.829
   71    HD1  TYR  11           HD1      TYR  11   1.890   0.160  -6.771
   72    HD2  TYR  11           HD2      TYR  11   2.052   2.556  -3.230
   73    HE1  TYR  11           HE1      TYR  11   3.027   2.023  -8.075
   74    HE2  TYR  11           HE2      TYR  11   3.188   4.411  -4.546
   75    HH   TYR  11           HH       TYR  11   4.729   4.073  -7.169
   76    H    SER  12           H        SER  12  -1.357   2.616  -2.464
   77    HA   SER  12           HA       SER  12  -2.077   3.416  -5.176
   78   1HB   SER  12          1HB       SER  12  -3.704   2.935  -2.826
   79   2HB   SER  12          2HB       SER  12  -3.847   4.623  -3.275
   80    HG   SER  12           HG       SER  12  -5.370   3.042  -4.335
   81    H    CYS  13           H        CYS  13  -1.146   5.324  -5.817
   82    HA   CYS  13           HA       CYS  13  -0.938   7.477  -3.938
   83   1HB   CYS  13          1HB       CYS  13   1.147   6.015  -3.635
   84   2HB   CYS  13          2HB       CYS  13   1.627   6.560  -5.229
  Start of MODEL   11
    1   1H    GLU   1          1H        GLU   1  -3.132   8.046  -0.973
    2    HA   GLU   1           HA       GLU   1  -2.010   7.510   0.822
    3   1HB   GLU   1          1HB       GLU   1  -4.554   6.067   1.388
    4   2HB   GLU   1          2HB       GLU   1  -3.152   5.442   2.232
    5   1HG   GLU   1          1HG       GLU   1  -2.777   7.456   3.399
    6   2HG   GLU   1          2HG       GLU   1  -3.593   8.432   2.194
    7    HE2  GLU   1           HE2      GLU   1  -3.965   7.815   5.116
    8    H    CYS   2           H        CYS   2  -0.475   5.801   1.589
    9    HA   CYS   2           HA       CYS   2   0.820   4.043   1.317
   10   1HB   CYS   2          1HB       CYS   2  -1.706   3.045   0.301
   11   2HB   CYS   2          2HB       CYS   2  -0.358   2.334  -0.564
   12    H    CYS   3           H        CYS   3   2.499   5.161   0.258
   13    HA   CYS   3           HA       CYS   3   2.374   5.042  -2.667
   14   1HB   CYS   3          1HB       CYS   3   2.108   7.344  -1.973
   15   2HB   CYS   3          2HB       CYS   3   3.521   7.243  -0.941
   16   1HB   PBF   4          1HB       PBF   4   7.544   2.421  -1.402
   17   2HB   PBF   4          2HB       PBF   4   6.622   3.645  -0.575
   18    HD2  PBF   4           HD2      PBF   4   4.355   1.306   0.077
   19    HD1  PBF   4           HD1      PBF   4   8.525   1.906   0.937
   20    HE2  PBF   4           HE2      PBF   4   4.061   0.221   2.226
   21    HE1  PBF   4           HE1      PBF   4   8.235   0.828   3.105
   22    HI1  PBF   4           HI1      PBF   4   4.823   1.839   5.781
   23    HI2  PBF   4           HI2      PBF   4   4.167  -2.256   4.598
   24    HK1  PBF   4           HK1      PBF   4   2.733   1.780   7.064
   25    HK2  PBF   4           HK2      PBF   4   2.075  -2.273   5.857
   26    HCL  PBF   4           HCL      PBF   4   1.352  -0.266   7.096
   27    HA   PBF   4           HA       PBF   4   5.915   2.907  -2.897
   28   1HN   PBF   4          1HN       PBF   4   3.293   2.913  -1.897
   29    HA   PRO   5           HA       PRO   5   5.063  -1.181  -3.895
   30   1HB   PRO   5          1HB       PRO   5   7.531  -2.221  -4.442
   31   2HB   PRO   5          2HB       PRO   5   6.660  -1.183  -5.554
   32   1HG   PRO   5          1HG       PRO   5   8.982  -0.533  -3.843
   33   2HG   PRO   5          2HG       PRO   5   8.374   0.329  -5.243
   34   1HD   PRO   5          1HD       PRO   5   8.030   1.065  -2.492
   35   2HD   PRO   5          2HD       PRO   5   7.326   1.860  -3.886
   36    H    ALA   6           H        ALA   6   6.351  -0.473  -1.006
   37    HA   ALA   6           HA       ALA   6   6.636  -3.285  -0.255
   38   1HB   ALA   6          1HB       ALA   6   7.256  -1.791   1.968
   39   2HB   ALA   6          2HB       ALA   6   8.434  -2.326   0.745
   40   3HB   ALA   6          3HB       ALA   6   7.735  -0.692   0.652
   41    H    CYS   7           H        CYS   7   4.143  -1.273  -0.758
   42    HA   CYS   7           HA       CYS   7   2.863  -1.526   1.807
   43   1HB   CYS   7          1HB       CYS   7   2.527   0.084  -0.552
   44   2HB   CYS   7          2HB       CYS   7   1.011  -0.709  -0.174
   45    H    GLY   8           H        GLY   8   3.298  -3.321  -1.144
   46   1HA   GLY   8          1HA       GLY   8   2.652  -5.639  -1.079
   47   2HA   GLY   8          2HA       GLY   8   1.137  -5.168  -0.335
   48    H    ARG   9           H        ARG   9  -0.593  -5.211  -1.692
   49    HA   ARG   9           HA       ARG   9  -0.020  -4.626  -4.487
   50   1HB   ARG   9          1HB       ARG   9  -1.921  -6.109  -5.065
   51   2HB   ARG   9          2HB       ARG   9  -0.751  -6.978  -4.092
   52   1HG   ARG   9          1HG       ARG   9  -2.215  -6.234  -2.042
   53   2HG   ARG   9          2HG       ARG   9  -3.446  -5.865  -3.234
   54   1HD   ARG   9          1HD       ARG   9  -2.110  -8.561  -3.420
   55   2HD   ARG   9          2HD       ARG   9  -3.233  -8.311  -2.098
   56    HE   ARG   9           HE       ARG   9  -3.953  -8.728  -4.829
   57   1HH1  ARG   9          1HH1      ARG   9  -4.847  -6.637  -2.112
   58   2HH1  ARG   9          2HH1      ARG   9  -6.472  -6.405  -2.664
   59   1HH2  ARG   9          1HH2      ARG   9  -7.185  -7.463  -4.693
   60    H    HIS  10           H        HIS  10  -1.068  -3.110  -1.838
   61    HA   HIS  10           HA       HIS  10  -3.431  -1.957  -3.126
   62   1HB   HIS  10          1HB       HIS  10  -3.607  -3.063  -0.824
   63   2HB   HIS  10          2HB       HIS  10  -2.677  -1.711  -0.210
   64    HD1  HIS  10           HD1      HIS  10  -5.092  -1.503   1.182
   65    HD2  HIS  10           HD2      HIS  10  -5.031  -0.340  -2.848
   66    HE1  HIS  10           HE1      HIS  10  -7.140  -0.021   0.835
   67    H    TYR  11           H        TYR  11  -0.560  -1.410  -3.780
   68    HA   TYR  11           HA       TYR  11   0.206   1.022  -2.581
   69   1HB   TYR  11          1HB       TYR  11   1.866  -0.292  -3.737
   70   2HB   TYR  11          2HB       TYR  11   0.786  -0.638  -5.073
   71    HD1  TYR  11           HD1      TYR  11   0.605   0.860  -6.965
   72    HD2  TYR  11           HD2      TYR  11   3.046   1.889  -3.605
   73    HE1  TYR  11           HE1      TYR  11   1.687   2.724  -8.313
   74    HE2  TYR  11           HE2      TYR  11   4.120   3.750  -4.965
   75    HH   TYR  11           HH       TYR  11   3.084   5.175  -7.199
   76    H    SER  12           H        SER  12  -1.313   2.675  -2.602
   77    HA   SER  12           HA       SER  12  -2.159   3.473  -5.278
   78   1HB   SER  12          1HB       SER  12  -3.714   4.092  -2.741
   79   2HB   SER  12          2HB       SER  12  -4.266   4.217  -4.400
   80    HG   SER  12           HG       SER  12  -4.289   2.032  -2.705
   81    H    CYS  13           H        CYS  13  -0.658   5.092  -5.737
   82    HA   CYS  13           HA       CYS  13  -0.335   7.140  -3.667
   83   1HB   CYS  13          1HB       CYS  13   1.719   5.874  -4.319
   84   2HB   CYS  13          2HB       CYS  13   1.549   6.503  -5.946
  Start of MODEL   12
    1   1H    GLU   1          1H        GLU   1  -4.638   6.740   2.559
    2    HA   GLU   1           HA       GLU   1  -2.711   6.194   3.536
    3   1HB   GLU   1          1HB       GLU   1  -5.005   4.734   4.654
    4   2HB   GLU   1          2HB       GLU   1  -3.484   3.968   5.066
    5   1HG   GLU   1          1HG       GLU   1  -2.867   5.667   6.465
    6   2HG   GLU   1          2HG       GLU   1  -3.359   6.906   5.327
    7    HE2  GLU   1           HE2      GLU   1  -6.254   7.591   6.687
    8    H    CYS   2           H        CYS   2  -1.442   5.514   1.659
    9    HA   CYS   2           HA       CYS   2  -0.007   3.307   1.917
   10   1HB   CYS   2          1HB       CYS   2  -2.644   2.534   0.917
   11   2HB   CYS   2          2HB       CYS   2  -1.342   2.009  -0.132
   12    H    CYS   3           H        CYS   3   1.674   4.229   0.787
   13    HA   CYS   3           HA       CYS   3   1.303   4.700  -2.019
   14   1HB   CYS   3          1HB       CYS   3   0.560   6.836  -1.098
   15   2HB   CYS   3          2HB       CYS   3   2.049   6.989  -0.188
   16   1HB   PBF   4          1HB       PBF   4   6.853   2.782  -0.106
   17   2HB   PBF   4          2HB       PBF   4   5.729   3.780   0.772
   18    HD2  PBF   4           HD2      PBF   4   3.627   1.279   0.953
   19    HD1  PBF   4           HD1      PBF   4   7.712   1.916   2.133
   20    HE2  PBF   4           HE2      PBF   4   3.276  -0.123   2.901
   21    HE1  PBF   4           HE1      PBF   4   7.364   0.519   4.100
   22    HI1  PBF   4           HI1      PBF   4   7.104  -2.369   5.645
   23    HI2  PBF   4           HI2      PBF   4   2.926  -2.443   4.580
   24    HK1  PBF   4           HK1      PBF   4   7.055  -4.807   5.917
   25    HK2  PBF   4           HK2      PBF   4   2.900  -4.864   4.892
   26    HCL  PBF   4           HCL      PBF   4   4.957  -6.055   5.553
   27    HA   PBF   4           HA       PBF   4   5.333   3.319  -1.694
   28   1HN   PBF   4          1HN       PBF   4   2.673   2.841  -0.490
   29    HA   PRO   5           HA       PRO   5   5.012  -0.646  -3.308
   30   1HB   PRO   5          1HB       PRO   5   7.616  -1.367  -3.721
   31   2HB   PRO   5          2HB       PRO   5   6.748  -0.266  -4.773
   32   1HG   PRO   5          1HG       PRO   5   8.818   0.345  -2.753
   33   2HG   PRO   5          2HG       PRO   5   8.256   1.337  -4.084
   34   1HD   PRO   5          1HD       PRO   5   7.581   1.641  -1.312
   35   2HD   PRO   5          2HD       PRO   5   6.930   2.558  -2.656
   36    H    ALA   6           H        ALA   6   5.948  -0.240  -0.230
   37    HA   ALA   6           HA       ALA   6   6.428  -3.100   0.164
   38   1HB   ALA   6          1HB       ALA   6   7.968  -2.325   1.604
   39   2HB   ALA   6          2HB       ALA   6   7.418  -0.651   1.347
   40   3HB   ALA   6          3HB       ALA   6   6.649  -1.659   2.597
   41    H    CYS   7           H        CYS   7   3.818  -1.263  -0.315
   42    HA   CYS   7           HA       CYS   7   2.364  -1.913   2.079
   43   1HB   CYS   7          1HB       CYS   7   2.082  -0.068  -0.092
   44   2HB   CYS   7          2HB       CYS   7   0.630  -1.044  -0.001
   45    H    GLY   8           H        GLY   8   3.205  -3.327  -0.989
   46   1HA   GLY   8          1HA       GLY   8   2.795  -5.664  -1.274
   47   2HA   GLY   8          2HA       GLY   8   1.216  -5.462  -0.542
   48    H    ARG   9           H        ARG   9  -0.505  -5.357  -1.917
   49    HA   ARG   9           HA       ARG   9   0.108  -4.486  -4.627
   50   1HB   ARG   9          1HB       ARG   9  -1.668  -5.997  -5.416
   51   2HB   ARG   9          2HB       ARG   9  -0.537  -6.907  -4.434
   52   1HG   ARG   9          1HG       ARG   9  -2.031  -6.873  -2.518
   53   2HG   ARG   9          2HG       ARG   9  -3.080  -5.690  -3.274
   54   1HD   ARG   9          1HD       ARG   9  -4.312  -7.546  -3.856
   55   2HD   ARG   9          2HD       ARG   9  -3.177  -7.634  -5.188
   56    HE   ARG   9           HE       ARG   9  -2.424  -9.636  -4.277
   57   1HH1  ARG   9          1HH1      ARG   9  -3.595  -7.606  -1.619
   58   2HH1  ARG   9          2HH1      ARG   9  -3.257  -8.791  -0.402
   59   1HH2  ARG   9          1HH2      ARG   9  -2.307 -10.896  -1.042
   60    H    HIS  10           H        HIS  10  -1.084  -3.301  -1.863
   61    HA   HIS  10           HA       HIS  10  -3.450  -2.110  -3.109
   62   1HB   HIS  10          1HB       HIS  10  -3.654  -3.465  -0.945
   63   2HB   HIS  10          2HB       HIS  10  -2.806  -2.150  -0.156
   64    HD1  HIS  10           HD1      HIS  10  -4.819  -1.421   1.279
   65    HD2  HIS  10           HD2      HIS  10  -5.584  -1.370  -2.845
   66    HE1  HIS  10           HE1      HIS  10  -7.041  -0.203   0.979
   67    H    TYR  11           H        TYR  11  -0.698  -1.324  -3.732
   68    HA   TYR  11           HA       TYR  11  -0.088   1.008  -2.206
   69   1HB   TYR  11          1HB       TYR  11   1.735  -0.111  -3.312
   70   2HB   TYR  11          2HB       TYR  11   0.777  -0.443  -4.741
   71    HD1  TYR  11           HD1      TYR  11   2.996   1.932  -3.095
   72    HD2  TYR  11           HD2      TYR  11   0.390   1.346  -6.436
   73    HE1  TYR  11           HE1      TYR  11   4.037   3.934  -4.267
   74    HE2  TYR  11           HE2      TYR  11   1.440   3.350  -7.597
   75    HH   TYR  11           HH       TYR  11   4.332   4.710  -6.579
   76    H    SER  12           H        SER  12  -1.087   2.949  -2.347
   77    HA   SER  12           HA       SER  12  -2.266   3.588  -4.939
   78   1HB   SER  12          1HB       SER  12  -4.038   3.159  -3.297
   79   2HB   SER  12          2HB       SER  12  -3.298   4.256  -2.148
   80    HG   SER  12           HG       SER  12  -5.133   4.870  -3.963
   81    H    CYS  13           H        CYS  13  -1.145   5.245  -5.892
   82    HA   CYS  13           HA       CYS  13  -0.188   7.367  -4.125
   83   1HB   CYS  13          1HB       CYS  13   1.380   5.846  -6.189
   84   2HB   CYS  13          2HB       CYS  13   1.780   7.512  -5.821
  Start of MODEL   13
    1   1H    GLU   1          1H        GLU   1  -2.131   7.670   1.081
    2    HA   GLU   1           HA       GLU   1  -3.511   6.069   2.826
    3   1HB   GLU   1          1HB       GLU   1  -5.212   7.210   0.736
    4   2HB   GLU   1          2HB       GLU   1  -5.173   5.462   0.620
    5   1HG   GLU   1          1HG       GLU   1  -6.252   5.159   2.638
    6   2HG   GLU   1          2HG       GLU   1  -5.450   6.520   3.396
    7    HE2  GLU   1           HE2      GLU   1  -7.149   8.933   2.102
    8    H    CYS   2           H        CYS   2  -1.387   5.096   2.537
    9    HA   CYS   2           HA       CYS   2  -0.077   3.512   1.761
   10   1HB   CYS   2          1HB       CYS   2  -2.600   2.870   0.414
   11   2HB   CYS   2          2HB       CYS   2  -1.189   2.324  -0.469
   12    H    CYS   3           H        CYS   3   1.721   4.525   0.911
   13    HA   CYS   3           HA       CYS   3   1.679   5.105  -1.913
   14   1HB   CYS   3          1HB       CYS   3   0.948   7.227  -1.094
   15   2HB   CYS   3          2HB       CYS   3   2.172   7.244   0.160
   16   1HB   PBF   4          1HB       PBF   4   6.944   2.884   0.383
   17   2HB   PBF   4          2HB       PBF   4   5.786   3.905   1.188
   18    HD2  PBF   4           HD2      PBF   4   3.532   1.627   1.267
   19    HD1  PBF   4           HD1      PBF   4   7.638   1.794   2.530
   20    HE2  PBF   4           HE2      PBF   4   3.002   0.203   3.158
   21    HE1  PBF   4           HE1      PBF   4   7.111   0.374   4.440
   22    HI1  PBF   4           HI1      PBF   4   2.648  -2.168   6.100
   23    HI2  PBF   4           HI2      PBF   4   6.749  -2.488   4.807
   24    HK1  PBF   4           HK1      PBF   4   2.567  -4.605   6.374
   25    HK2  PBF   4           HK2      PBF   4   6.627  -4.914   5.057
   26    HCL  PBF   4           HCL      PBF   4   4.546  -5.981   5.844
   27    HA   PBF   4           HA       PBF   4   5.582   3.516  -1.311
   28   1HN   PBF   4          1HN       PBF   4   2.811   3.100  -0.393
   29    HA   PRO   5           HA       PRO   5   5.269  -0.394  -3.055
   30   1HB   PRO   5          1HB       PRO   5   7.874  -1.190  -3.276
   31   2HB   PRO   5          2HB       PRO   5   7.129  -0.036  -4.364
   32   1HG   PRO   5          1HG       PRO   5   9.046   0.457  -2.168
   33   2HG   PRO   5          2HG       PRO   5   8.624   1.500  -3.513
   34   1HD   PRO   5          1HD       PRO   5   7.736   1.757  -0.798
   35   2HD   PRO   5          2HD       PRO   5   7.225   2.728  -2.164
   36    H    ALA   6           H        ALA   6   5.957  -0.095   0.098
   37    HA   ALA   6           HA       ALA   6   6.338  -2.973   0.457
   38   1HB   ALA   6          1HB       ALA   6   7.258  -0.578   1.788
   39   2HB   ALA   6          2HB       ALA   6   6.343  -1.585   2.936
   40   3HB   ALA   6          3HB       ALA   6   7.736  -2.270   2.067
   41    H    CYS   7           H        CYS   7   3.815  -1.051  -0.199
   42    HA   CYS   7           HA       CYS   7   2.128  -1.718   2.022
   43   1HB   CYS   7          1HB       CYS   7   2.051   0.087  -0.230
   44   2HB   CYS   7          2HB       CYS   7   0.563  -0.836  -0.149
   45    H    GLY   8           H        GLY   8   3.299  -3.196  -0.878
   46   1HA   GLY   8          1HA       GLY   8   2.908  -5.459  -1.336
   47   2HA   GLY   8          2HA       GLY   8   1.328  -5.353  -0.587
   48    H    ARG   9           H        ARG   9  -0.411  -5.274  -1.943
   49    HA   ARG   9           HA       ARG   9   0.150  -4.342  -4.643
   50   1HB   ARG   9          1HB       ARG   9  -1.610  -5.863  -5.428
   51   2HB   ARG   9          2HB       ARG   9  -0.484  -6.773  -4.441
   52   1HG   ARG   9          1HG       ARG   9  -2.075  -6.316  -2.450
   53   2HG   ARG   9          2HG       ARG   9  -3.234  -5.739  -3.631
   54   1HD   ARG   9          1HD       ARG   9  -2.683  -8.076  -4.832
   55   2HD   ARG   9          2HD       ARG   9  -2.181  -8.542  -3.219
   56    HE   ARG   9           HE       ARG   9  -4.433  -8.688  -2.653
   57   1HH1  ARG   9          1HH1      ARG   9  -4.121  -6.332  -5.281
   58   2HH1  ARG   9          2HH1      ARG   9  -5.825  -6.042  -5.390
   59   1HH2  ARG   9          1HH2      ARG   9  -7.311  -7.214  -3.920
   60    H    HIS  10           H        HIS  10  -1.032  -3.213  -1.839
   61    HA   HIS  10           HA       HIS  10  -3.452  -2.064  -3.007
   62   1HB   HIS  10          1HB       HIS  10  -2.847  -3.142  -0.441
   63   2HB   HIS  10          2HB       HIS  10  -3.122  -1.425  -0.228
   64    HD1  HIS  10           HD1      HIS  10  -4.874  -4.284  -2.113
   65    HD2  HIS  10           HD2      HIS  10  -5.757  -0.872   0.161
   66    HE1  HIS  10           HE1      HIS  10  -7.416  -4.197  -1.912
   67    H    TYR  11           H        TYR  11  -0.731  -1.259  -3.798
   68    HA   TYR  11           HA       TYR  11  -0.083   1.140  -2.410
   69   1HB   TYR  11          1HB       TYR  11   1.242  -0.589  -3.999
   70   2HB   TYR  11          2HB       TYR  11   0.602   0.396  -5.299
   71    HD1  TYR  11           HD1      TYR  11   3.561  -0.122  -4.276
   72    HD2  TYR  11           HD2      TYR  11   0.777   3.099  -3.850
   73    HE1  TYR  11           HE1      TYR  11   5.486   1.514  -3.990
   74    HE2  TYR  11           HE2      TYR  11   2.711   4.724  -3.566
   75    HH   TYR  11           HH       TYR  11   5.788   4.028  -4.425
   76    H    SER  12           H        SER  12  -1.486   2.846  -2.415
   77    HA   SER  12           HA       SER  12  -2.610   3.525  -5.020
   78   1HB   SER  12          1HB       SER  12  -3.790   3.520  -2.261
   79   2HB   SER  12          2HB       SER  12  -4.276   4.829  -3.321
   80    HG   SER  12           HG       SER  12  -5.348   2.447  -3.283
   81    H    CYS  13           H        CYS  13  -1.020   5.003  -5.711
   82    HA   CYS  13           HA       CYS  13  -1.157   7.578  -5.103
   83   1HB   CYS  13          1HB       CYS  13  -0.622   7.558  -2.875
   84   2HB   CYS  13          2HB       CYS  13   0.487   6.210  -3.025
  Start of MODEL   14
    1   1H    GLU   1          1H        GLU   1  -2.867   7.313   3.517
    2    HA   GLU   1           HA       GLU   1  -1.903   7.281   1.557
    3   1HB   GLU   1          1HB       GLU   1  -0.253   8.693   3.370
    4   2HB   GLU   1          2HB       GLU   1   0.861   7.752   2.398
    5   1HG   GLU   1          1HG       GLU   1  -0.651   8.629   0.373
    6   2HG   GLU   1          2HG       GLU   1  -1.095   9.883   1.514
    7    HE2  GLU   1           HE2      GLU   1   0.937   9.668  -0.898
    8    H    CYS   2           H        CYS   2   0.496   6.538   0.416
    9    HA   CYS   2           HA       CYS   2   1.822   4.366   1.284
   10   1HB   CYS   2          1HB       CYS   2  -0.893   3.613   0.812
   11   2HB   CYS   2          2HB       CYS   2   0.102   2.857  -0.417
   12    H    CYS   3           H        CYS   3   3.475   5.144  -0.039
   13    HA   CYS   3           HA       CYS   3   2.912   5.044  -2.908
   14   1HB   CYS   3          1HB       CYS   3   3.027   7.402  -1.947
   15   2HB   CYS   3          2HB       CYS   3   4.728   7.100  -1.651
   16   1HB   PBF   4          1HB       PBF   4   7.980   2.055  -2.372
   17   2HB   PBF   4          2HB       PBF   4   7.269   3.351  -1.453
   18    HD2  PBF   4           HD2      PBF   4   4.941   1.240  -0.432
   19    HD1  PBF   4           HD1      PBF   4   9.229   1.441  -0.207
   20    HE2  PBF   4           HE2      PBF   4   4.868   0.199   1.758
   21    HE1  PBF   4           HE1      PBF   4   9.164   0.407   2.001
   22    HI1  PBF   4           HI1      PBF   4   8.884  -2.227   3.935
   23    HI2  PBF   4           HI2      PBF   4   4.605  -1.699   3.950
   24    HK1  PBF   4           HK1      PBF   4   8.577  -4.561   4.625
   25    HK2  PBF   4           HK2      PBF   4   4.332  -4.017   4.668
   26    HCL  PBF   4           HCL      PBF   4   6.308  -5.456   5.002
   27    HA   PBF   4           HA       PBF   4   6.205   2.651  -3.647
   28   1HN   PBF   4          1HN       PBF   4   3.743   2.873  -2.366
   29    HA   PRO   5           HA       PRO   5   4.948  -1.373  -4.456
   30   1HB   PRO   5          1HB       PRO   5   7.244  -2.597  -5.291
   31   2HB   PRO   5          2HB       PRO   5   6.317  -1.507  -6.302
   32   1HG   PRO   5          1HG       PRO   5   8.878  -1.016  -4.909
   33   2HG   PRO   5          2HG       PRO   5   8.161  -0.124  -6.236
   34   1HD   PRO   5          1HD       PRO   5   8.223   0.658  -3.477
   35   2HD   PRO   5          2HD       PRO   5   7.407   1.492  -4.785
   36    H    ALA   6           H        ALA   6   6.642  -0.740  -1.765
   37    HA   ALA   6           HA       ALA   6   6.804  -3.561  -1.007
   38   1HB   ALA   6          1HB       ALA   6   8.770  -2.791  -0.203
   39   2HB   ALA   6          2HB       ALA   6   8.264  -1.092  -0.364
   40   3HB   ALA   6          3HB       ALA   6   7.806  -2.024   1.082
   41    H    CYS   7           H        CYS   7   4.434  -1.360  -1.219
   42    HA   CYS   7           HA       CYS   7   3.492  -1.448   1.492
   43   1HB   CYS   7          1HB       CYS   7   2.912   0.062  -0.901
   44   2HB   CYS   7          2HB       CYS   7   1.430  -0.578  -0.218
   45    H    GLY   8           H        GLY   8   3.362  -3.345  -1.441
   46   1HA   GLY   8          1HA       GLY   8   2.577  -5.645  -1.018
   47   2HA   GLY   8          2HA       GLY   8   1.130  -4.939  -0.326
   48    H    ARG   9           H        ARG   9  -0.605  -5.032  -1.675
   49    HA   ARG   9           HA       ARG   9  -0.030  -4.643  -4.503
   50   1HB   ARG   9          1HB       ARG   9  -1.876  -6.194  -5.027
   51   2HB   ARG   9          2HB       ARG   9  -0.724  -6.993  -3.976
   52   1HG   ARG   9          1HG       ARG   9  -2.179  -6.373  -1.992
   53   2HG   ARG   9          2HG       ARG   9  -3.358  -5.712  -3.108
   54   1HD   ARG   9          1HD       ARG   9  -3.161  -8.120  -4.260
   55   2HD   ARG   9          2HD       ARG   9  -2.561  -8.600  -2.685
   56    HE   ARG   9           HE       ARG   9  -4.753  -8.499  -1.912
   57   1HH1  ARG   9          1HH1      ARG   9  -4.454  -6.255  -4.638
   58   2HH1  ARG   9          2HH1      ARG   9  -6.124  -5.796  -4.604
   59   1HH2  ARG   9          1HH2      ARG   9  -7.576  -6.772  -2.966
   60    H    HIS  10           H        HIS  10  -1.150  -3.082  -1.883
   61    HA   HIS  10           HA       HIS  10  -3.500  -1.993  -3.247
   62   1HB   HIS  10          1HB       HIS  10  -4.069  -1.101  -0.950
   63   2HB   HIS  10          2HB       HIS  10  -4.187  -2.836  -1.167
   64    HD1  HIS  10           HD1      HIS  10  -2.544  -4.342   0.163
   65    HD2  HIS  10           HD2      HIS  10  -1.961  -0.232   0.763
   66    HE1  HIS  10           HE1      HIS  10  -0.972  -4.127   2.161
   67    H    TYR  11           H        TYR  11  -0.416  -1.477  -3.490
   68    HA   TYR  11           HA       TYR  11   0.243   0.972  -2.438
   69   1HB   TYR  11          1HB       TYR  11   1.911  -0.296  -3.621
   70   2HB   TYR  11          2HB       TYR  11   0.820  -0.662  -4.943
   71    HD1  TYR  11           HD1      TYR  11   1.868   2.614  -3.438
   72    HD2  TYR  11           HD2      TYR  11   1.787   0.114  -6.909
   73    HE1  TYR  11           HE1      TYR  11   2.903   4.483  -4.817
   74    HE2  TYR  11           HE2      TYR  11   2.823   1.992  -8.276
   75    HH   TYR  11           HH       TYR  11   4.325   4.005  -7.718
   76    H    SER  12           H        SER  12  -1.272   2.627  -2.424
   77    HA   SER  12           HA       SER  12  -2.171   3.447  -5.077
   78   1HB   SER  12          1HB       SER  12  -4.029   2.663  -3.619
   79   2HB   SER  12          2HB       SER  12  -3.571   3.828  -2.392
   80    HG   SER  12           HG       SER  12  -3.926   5.514  -4.109
   81    H    CYS  13           H        CYS  13  -1.280   5.364  -5.746
   82    HA   CYS  13           HA       CYS  13  -1.167   7.618  -4.125
   83   1HB   CYS  13          1HB       CYS  13   0.603   6.950  -2.853
   84   2HB   CYS  13          2HB       CYS  13   1.275   5.921  -4.103
  Start of MODEL   15
    1   1H    GLU   1          1H        GLU   1  -4.621   6.992   1.603
    2    HA   GLU   1           HA       GLU   1  -2.600   6.782   2.838
    3   1HB   GLU   1          1HB       GLU   1  -5.003   5.145   3.620
    4   2HB   GLU   1          2HB       GLU   1  -3.567   5.019   4.617
    5   1HG   GLU   1          1HG       GLU   1  -3.803   7.139   5.458
    6   2HG   GLU   1          2HG       GLU   1  -4.250   7.815   3.905
    7    HE2  GLU   1           HE2      GLU   1  -6.447   6.561   6.769
    8    H    CYS   2           H        CYS   2  -1.181   5.769   1.076
    9    HA   CYS   2           HA       CYS   2   0.272   3.726   2.021
   10   1HB   CYS   2          1HB       CYS   2  -2.206   2.667   1.026
   11   2HB   CYS   2          2HB       CYS   2  -0.893   2.104   0.010
   12    H    CYS   3           H        CYS   3   1.991   4.786   1.023
   13    HA   CYS   3           HA       CYS   3   1.895   4.823  -1.900
   14   1HB   CYS   3          1HB       CYS   3   1.547   7.104  -0.754
   15   2HB   CYS   3          2HB       CYS   3   3.239   7.001  -0.312
   16   1HB   PBF   4          1HB       PBF   4   7.165   2.423  -0.608
   17   2HB   PBF   4          2HB       PBF   4   6.151   3.551   0.246
   18    HD2  PBF   4           HD2      PBF   4   4.047   0.906   0.519
   19    HD1  PBF   4           HD1      PBF   4   7.986   1.978   1.869
   20    HE2  PBF   4           HE2      PBF   4   3.675  -0.334   2.570
   21    HE1  PBF   4           HE1      PBF   4   7.615   0.744   3.939
   22    HI1  PBF   4           HI1      PBF   4   2.895  -1.381   5.534
   23    HI2  PBF   4           HI2      PBF   4   6.818  -2.960   4.691
   24    HK1  PBF   4           HK1      PBF   4   2.090  -3.661   5.951
   25    HK2  PBF   4           HK2      PBF   4   5.980  -5.220   5.079
   26    HCL  PBF   4           HCL      PBF   4   3.623  -5.582   5.713
   27    HA   PBF   4           HA       PBF   4   5.576   2.937  -2.143
   28   1HN   PBF   4          1HN       PBF   4   2.918   2.737  -1.272
   29    HA   PRO   5           HA       PRO   5   5.020  -1.117  -3.442
   30   1HB   PRO   5          1HB       PRO   5   7.567  -2.007  -3.880
   31   2HB   PRO   5          2HB       PRO   5   6.722  -0.938  -4.982
   32   1HG   PRO   5          1HG       PRO   5   8.890  -0.298  -3.077
   33   2HG   PRO   5          2HG       PRO   5   8.335   0.626  -4.459
   34   1HD   PRO   5          1HD       PRO   5   7.773   1.162  -1.698
   35   2HD   PRO   5          2HD       PRO   5   7.125   2.016  -3.085
   36    H    ALA   6           H        ALA   6   6.068  -0.544  -0.431
   37    HA   ALA   6           HA       ALA   6   6.451  -3.382   0.160
   38   1HB   ALA   6          1HB       ALA   6   7.434  -0.840   1.226
   39   2HB   ALA   6          2HB       ALA   6   6.773  -1.888   2.504
   40   3HB   ALA   6          3HB       ALA   6   8.072  -2.487   1.444
   41    H    CYS   7           H        CYS   7   3.898  -1.439  -0.381
   42    HA   CYS   7           HA       CYS   7   2.455  -2.008   2.053
   43   1HB   CYS   7          1HB       CYS   7   2.203  -0.157  -0.161
   44   2HB   CYS   7          2HB       CYS   7   0.688  -0.989   0.126
   45    H    GLY   8           H        GLY   8   3.281  -3.539  -0.901
   46   1HA   GLY   8          1HA       GLY   8   2.678  -5.794  -1.258
   47   2HA   GLY   8          2HA       GLY   8   1.115  -5.498  -0.523
   48    H    ARG   9           H        ARG   9  -0.573  -5.391  -1.931
   49    HA   ARG   9           HA       ARG   9   0.080  -4.475  -4.616
   50   1HB   ARG   9          1HB       ARG   9  -1.738  -5.913  -5.440
   51   2HB   ARG   9          2HB       ARG   9  -0.649  -6.876  -4.461
   52   1HG   ARG   9          1HG       ARG   9  -2.159  -6.809  -2.556
   53   2HG   ARG   9          2HG       ARG   9  -3.162  -5.587  -3.312
   54   1HD   ARG   9          1HD       ARG   9  -4.445  -7.396  -3.928
   55   2HD   ARG   9          2HD       ARG   9  -3.295  -7.512  -5.245
   56    HE   ARG   9           HE       ARG   9  -2.624  -9.545  -4.339
   57   1HH1  ARG   9          1HH1      ARG   9  -3.758  -7.494  -1.682
   58   2HH1  ARG   9          2HH1      ARG   9  -3.476  -8.697  -0.468
   59   1HH2  ARG   9          1HH2      ARG   9  -2.590 -10.828  -1.111
   60    H    HIS  10           H        HIS  10  -1.113  -3.319  -1.826
   61    HA   HIS  10           HA       HIS  10  -3.448  -2.052  -3.046
   62   1HB   HIS  10          1HB       HIS  10  -3.108  -3.292  -0.568
   63   2HB   HIS  10          2HB       HIS  10  -3.063  -1.580  -0.193
   64    HD1  HIS  10           HD1      HIS  10  -5.336  -4.235  -1.656
   65    HD2  HIS  10           HD2      HIS  10  -5.505  -0.227  -0.429
   66    HE1  HIS  10           HE1      HIS  10  -7.807  -3.600  -1.627
   67    H    TYR  11           H        TYR  11  -0.616  -1.379  -3.660
   68    HA   TYR  11           HA       TYR  11   0.019   0.994  -2.216
   69   1HB   TYR  11          1HB       TYR  11   1.831  -0.200  -3.257
   70   2HB   TYR  11          2HB       TYR  11   0.884  -0.566  -4.685
   71    HD1  TYR  11           HD1      TYR  11   3.071   1.880  -3.065
   72    HD2  TYR  11           HD2      TYR  11   0.619   1.108  -6.486
   73    HE1  TYR  11           HE1      TYR  11   4.170   3.814  -4.298
   74    HE2  TYR  11           HE2      TYR  11   1.726   3.044  -7.707
   75    HH   TYR  11           HH       TYR  11   3.755   5.285  -6.068
   76    H    SER  12           H        SER  12  -1.082   2.880  -2.389
   77    HA   SER  12           HA       SER  12  -2.099   3.514  -5.049
   78   1HB   SER  12          1HB       SER  12  -4.067   3.232  -3.808
   79   2HB   SER  12          2HB       SER  12  -3.345   3.811  -2.321
   80    HG   SER  12           HG       SER  12  -4.650   5.231  -4.335
   81    H    CYS  13           H        CYS  13  -1.375   5.446  -5.919
   82    HA   CYS  13           HA       CYS  13  -0.356   7.451  -4.081
   83   1HB   CYS  13          1HB       CYS  13   1.263   6.230  -6.322
   84   2HB   CYS  13          2HB       CYS  13   1.653   7.764  -5.570
  Start of MODEL   16
    1   1H    GLU   1          1H        GLU   1  -2.957   7.831   2.766
    2    HA   GLU   1           HA       GLU   1  -1.867   7.449   0.819
    3   1HB   GLU   1          1HB       GLU   1   0.402   8.418   1.058
    4   2HB   GLU   1          2HB       GLU   1  -0.772   9.295   2.018
    5   1HG   GLU   1          1HG       GLU   1  -0.052   8.169   4.066
    6   2HG   GLU   1          2HG       GLU   1   0.965   7.063   3.164
    7    HE2  GLU   1           HE2      GLU   1   3.295   8.395   2.455
    8    H    CYS   2           H        CYS   2   0.527   6.601  -0.056
    9    HA   CYS   2           HA       CYS   2   1.798   4.503   1.043
   10   1HB   CYS   2          1HB       CYS   2  -0.880   3.699   0.436
   11   2HB   CYS   2          2HB       CYS   2   0.207   2.859  -0.651
   12    H    CYS   3           H        CYS   3   3.536   5.181  -0.221
   13    HA   CYS   3           HA       CYS   3   3.144   4.922  -3.111
   14   1HB   CYS   3          1HB       CYS   3   4.713   7.074  -1.676
   15   2HB   CYS   3          2HB       CYS   3   4.783   6.777  -3.401
   16   1HB   PBF   4          1HB       PBF   4   8.080   1.830  -2.123
   17   2HB   PBF   4          2HB       PBF   4   7.358   3.194  -1.318
   18    HD2  PBF   4           HD2      PBF   4   4.948   1.001  -0.432
   19    HD1  PBF   4           HD1      PBF   4   9.160   1.512   0.259
   20    HE2  PBF   4           HE2      PBF   4   4.687   0.082   1.798
   21    HE1  PBF   4           HE1      PBF   4   8.905   0.601   2.506
   22    HI1  PBF   4           HI1      PBF   4   4.193  -1.342   4.056
   23    HI2  PBF   4           HI2      PBF   4   6.482   1.958   5.626
   24    HK1  PBF   4           HK1      PBF   4   2.345  -0.746   5.556
   25    HK2  PBF   4           HK2      PBF   4   4.640   2.506   7.131
   26    HCL  PBF   4           HCL      PBF   4   2.568   1.167   7.101
   27    HA   PBF   4           HA       PBF   4   6.394   2.395  -3.525
   28   1HN   PBF   4          1HN       PBF   4   3.875   2.759  -2.397
   29    HA   PRO   5           HA       PRO   5   5.059  -1.633  -4.171
   30   1HB   PRO   5          1HB       PRO   5   7.358  -2.965  -4.810
   31   2HB   PRO   5          2HB       PRO   5   6.518  -1.911  -5.930
   32   1HG   PRO   5          1HG       PRO   5   9.016  -1.409  -4.432
   33   2HG   PRO   5          2HG       PRO   5   8.397  -0.577  -5.844
   34   1HD   PRO   5          1HD       PRO   5   8.338   0.363  -3.134
   35   2HD   PRO   5          2HD       PRO   5   7.617   1.141  -4.529
   36    H    ALA   6           H        ALA   6   6.623  -0.889  -1.432
   37    HA   ALA   6           HA       ALA   6   6.710  -3.658  -0.509
   38   1HB   ALA   6          1HB       ALA   6   8.064  -1.118   0.150
   39   2HB   ALA   6          2HB       ALA   6   7.551  -2.054   1.575
   40   3HB   ALA   6          3HB       ALA   6   8.618  -2.797   0.359
   41    H    CYS   7           H        CYS   7   4.369  -1.440  -0.993
   42    HA   CYS   7           HA       CYS   7   3.211  -1.465   1.637
   43   1HB   CYS   7          1HB       CYS   7   2.791  -0.037  -0.869
   44   2HB   CYS   7          2HB       CYS   7   1.280  -0.570  -0.158
   45    H    GLY   8           H        GLY   8   3.370  -3.472  -1.187
   46   1HA   GLY   8          1HA       GLY   8   2.514  -5.720  -0.890
   47   2HA   GLY   8          2HA       GLY   8   1.048  -5.032  -0.223
   48    H    ARG   9           H        ARG   9  -0.654  -5.113  -1.614
   49    HA   ARG   9           HA       ARG   9  -0.008  -4.714  -4.426
   50   1HB   ARG   9          1HB       ARG   9  -1.948  -6.189  -4.960
   51   2HB   ARG   9          2HB       ARG   9  -0.761  -7.035  -3.988
   52   1HG   ARG   9          1HG       ARG   9  -2.143  -6.373  -1.921
   53   2HG   ARG   9          2HG       ARG   9  -3.383  -5.810  -3.024
   54   1HD   ARG   9          1HD       ARG   9  -3.094  -8.242  -4.104
   55   2HD   ARG   9          2HD       ARG   9  -2.429  -8.638  -2.532
   56    HE   ARG   9           HE       ARG   9  -4.602  -8.622  -1.701
   57   1HH1  ARG   9          1HH1      ARG   9  -4.491  -6.458  -4.504
   58   2HH1  ARG   9          2HH1      ARG   9  -6.180  -6.082  -4.437
   59   1HH2  ARG   9          1HH2      ARG   9  -7.537  -7.075  -2.729
   60    H    HIS  10           H        HIS  10  -1.130  -3.102  -1.847
   61    HA   HIS  10           HA       HIS  10  -3.441  -1.977  -3.247
   62   1HB   HIS  10          1HB       HIS  10  -3.297  -2.945  -0.694
   63   2HB   HIS  10          2HB       HIS  10  -2.971  -1.245  -0.421
   64    HD1  HIS  10           HD1      HIS  10  -5.385  -2.620  -3.040
   65    HD2  HIS  10           HD2      HIS  10  -5.433  -0.481   0.568
   66    HE1  HIS  10           HE1      HIS  10  -7.793  -1.846  -2.700
   67    H    TYR  11           H        TYR  11  -0.539  -1.479  -3.833
   68    HA   TYR  11           HA       TYR  11   0.338   0.905  -2.725
   69   1HB   TYR  11          1HB       TYR  11   1.780  -0.497  -4.107
   70   2HB   TYR  11          2HB       TYR  11   0.591  -0.578  -5.392
   71    HD1  TYR  11           HD1      TYR  11   0.407   1.188  -7.054
   72    HD2  TYR  11           HD2      TYR  11   3.209   1.499  -3.836
   73    HE1  TYR  11           HE1      TYR  11   1.582   3.097  -8.253
   74    HE2  TYR  11           HE2      TYR  11   4.375   3.407  -5.046
   75    HH   TYR  11           HH       TYR  11   4.323   4.764  -6.733
   76    H    SER  12           H        SER  12  -1.073   2.631  -2.538
   77    HA   SER  12           HA       SER  12  -2.225   3.525  -5.065
   78   1HB   SER  12          1HB       SER  12  -3.332   3.428  -2.274
   79   2HB   SER  12          2HB       SER  12  -3.790   4.799  -3.264
   80    HG   SER  12           HG       SER  12  -4.475   2.069  -3.526
   81    H    CYS  13           H        CYS  13  -1.111   5.285  -5.824
   82    HA   CYS  13           HA       CYS  13  -0.129   7.169  -3.805
   83   1HB   CYS  13          1HB       CYS  13   1.565   5.744  -5.188
   84   2HB   CYS  13          2HB       CYS  13   1.176   6.851  -6.490
  Start of MODEL   17
    1   1H    GLU   1          1H        GLU   1  -4.916   6.726   1.412
    2    HA   GLU   1           HA       GLU   1  -2.383   7.411   2.046
    3   1HB   GLU   1          1HB       GLU   1  -4.576   7.086   3.494
    4   2HB   GLU   1          2HB       GLU   1  -3.910   5.499   3.825
    5   1HG   GLU   1          1HG       GLU   1  -1.839   7.548   4.102
    6   2HG   GLU   1          2HG       GLU   1  -3.226   7.947   5.096
    7    HE2  GLU   1           HE2      GLU   1  -1.119   4.617   5.384
    8    H    CYS   2           H        CYS   2  -0.929   6.249   0.601
    9    HA   CYS   2           HA       CYS   2   0.454   4.229   1.723
   10   1HB   CYS   2          1HB       CYS   2  -1.999   3.172   0.736
   11   2HB   CYS   2          2HB       CYS   2  -0.716   2.588  -0.306
   12    H    CYS   3           H        CYS   3   2.232   5.236   0.766
   13    HA   CYS   3           HA       CYS   3   2.262   5.170  -2.161
   14   1HB   CYS   3          1HB       CYS   3   3.729   7.315  -0.673
   15   2HB   CYS   3          2HB       CYS   3   3.209   7.273  -2.346
   16   1HB   PBF   4          1HB       PBF   4   7.409   2.669  -0.692
   17   2HB   PBF   4          2HB       PBF   4   6.390   3.834   0.105
   18    HD2  PBF   4           HD2      PBF   4   4.224   1.248   0.385
   19    HD1  PBF   4           HD1      PBF   4   8.154   2.252   1.809
   20    HE2  PBF   4           HE2      PBF   4   3.771   0.063   2.452
   21    HE1  PBF   4           HE1      PBF   4   7.702   1.074   3.895
   22    HI1  PBF   4           HI1      PBF   4   3.129   1.272   4.252
   23    HI2  PBF   4           HI2      PBF   4   4.559  -2.055   6.593
   24    HK1  PBF   4           HK1      PBF   4   0.882   0.926   5.174
   25    HK2  PBF   4           HK2      PBF   4   2.305  -2.395   7.467
   26    HCL  PBF   4           HCL      PBF   4   0.463  -0.909   6.770
   27    HA   PBF   4           HA       PBF   4   5.881   3.166  -2.288
   28   1HN   PBF   4          1HN       PBF   4   3.199   3.077  -1.547
   29    HA   PRO   5           HA       PRO   5   5.256  -0.908  -3.490
   30   1HB   PRO   5          1HB       PRO   5   7.791  -1.865  -3.844
   31   2HB   PRO   5          2HB       PRO   5   6.996  -0.810  -4.995
   32   1HG   PRO   5          1HG       PRO   5   9.133  -0.164  -3.058
   33   2HG   PRO   5          2HG       PRO   5   8.631   0.733  -4.478
   34   1HD   PRO   5          1HD       PRO   5   8.018   1.360  -1.747
   35   2HD   PRO   5          2HD       PRO   5   7.421   2.187  -3.171
   36    H    ALA   6           H        ALA   6   6.251  -0.274  -0.473
   37    HA   ALA   6           HA       ALA   6   6.576  -3.096   0.209
   38   1HB   ALA   6          1HB       ALA   6   8.193  -2.115   1.455
   39   2HB   ALA   6          2HB       ALA   6   7.463  -0.499   1.296
   40   3HB   ALA   6          3HB       ALA   6   6.863  -1.629   2.533
   41    H    CYS   7           H        CYS   7   4.059  -1.132  -0.460
   42    HA   CYS   7           HA       CYS   7   2.528  -1.596   1.931
   43   1HB   CYS   7          1HB       CYS   7   2.304   0.064  -0.461
   44   2HB   CYS   7          2HB       CYS   7   0.787  -0.703  -0.038
   45    H    GLY   8           H        GLY   8   3.369  -3.204  -1.027
   46   1HA   GLY   8          1HA       GLY   8   2.825  -5.506  -1.257
   47   2HA   GLY   8          2HA       GLY   8   1.255  -5.202  -0.540
   48    H    ARG   9           H        ARG   9  -0.419  -5.216  -1.967
   49    HA   ARG   9           HA       ARG   9   0.215  -4.329  -4.668
   50   1HB   ARG   9          1HB       ARG   9  -1.576  -5.875  -5.455
   51   2HB   ARG   9          2HB       ARG   9  -0.332  -6.745  -4.581
   52   1HG   ARG   9          1HG       ARG   9  -1.790  -6.524  -2.481
   53   2HG   ARG   9          2HG       ARG   9  -3.060  -5.892  -3.511
   54   1HD   ARG   9          1HD       ARG   9  -2.580  -8.098  -4.944
   55   2HD   ARG   9          2HD       ARG   9  -1.887  -8.683  -3.445
   56    HE   ARG   9           HE       ARG   9  -4.055  -8.961  -2.646
   57   1HH1  ARG   9          1HH1      ARG   9  -4.115  -6.399  -5.093
   58   2HH1  ARG   9          2HH1      ARG   9  -5.830  -6.175  -4.995
   59   1HH2  ARG   9          1HH2      ARG   9  -7.104  -7.518  -3.474
   60    H    HIS  10           H        HIS  10  -1.090  -3.220  -1.910
   61    HA   HIS  10           HA       HIS  10  -3.494  -2.137  -3.173
   62   1HB   HIS  10          1HB       HIS  10  -2.943  -3.183  -0.564
   63   2HB   HIS  10          2HB       HIS  10  -3.344  -1.486  -0.396
   64    HD1  HIS  10           HD1      HIS  10  -4.831  -4.811  -1.171
   65    HD2  HIS  10           HD2      HIS  10  -5.994  -0.783  -1.301
   66    HE1  HIS  10           HE1      HIS  10  -7.371  -4.808  -1.414
   67    H    TYR  11           H        TYR  11  -0.753  -1.262  -3.828
   68    HA   TYR  11           HA       TYR  11  -0.062   1.052  -2.422
   69   1HB   TYR  11          1HB       TYR  11   1.219  -0.401  -4.168
   70   2HB   TYR  11          2HB       TYR  11   0.240   0.357  -5.408
   71    HD1  TYR  11           HD1      TYR  11   3.343   0.462  -3.852
   72    HD2  TYR  11           HD2      TYR  11   0.243   3.077  -5.214
   73    HE1  TYR  11           HE1      TYR  11   5.015   2.371  -4.015
   74    HE2  TYR  11           HE2      TYR  11   1.925   4.977  -5.372
   75    HH   TYR  11           HH       TYR  11   3.973   5.591  -5.108
   76    H    SER  12           H        SER  12  -1.097   2.971  -2.250
   77    HA   SER  12           HA       SER  12  -2.820   3.692  -4.492
   78   1HB   SER  12          1HB       SER  12  -3.493   3.351  -1.759
   79   2HB   SER  12          2HB       SER  12  -3.460   5.086  -2.003
   80    HG   SER  12           HG       SER  12  -5.329   4.926  -3.016
   81    H    CYS  13           H        CYS  13  -1.137   4.872  -5.583
   82    HA   CYS  13           HA       CYS  13  -0.952   7.524  -5.036
   83   1HB   CYS  13          1HB       CYS  13   0.836   6.012  -3.323
   84   2HB   CYS  13          2HB       CYS  13   1.734   7.095  -4.369
  Start of MODEL   18
    1   1H    GLU   1          1H        GLU   1  -4.293   5.984   1.901
    2    HA   GLU   1           HA       GLU   1  -1.921   7.454   1.088
    3   1HB   GLU   1          1HB       GLU   1  -3.343   7.278   3.547
    4   2HB   GLU   1          2HB       GLU   1  -1.829   6.438   3.816
    5   1HG   GLU   1          1HG       GLU   1  -0.549   8.350   3.548
    6   2HG   GLU   1          2HG       GLU   1  -1.613   9.027   2.331
    7    HE2  GLU   1           HE2      GLU   1  -2.419  11.001   3.373
    8    H    CYS   2           H        CYS   2  -0.324   6.254   0.160
    9    HA   CYS   2           HA       CYS   2   0.974   4.208   1.315
   10   1HB   CYS   2          1HB       CYS   2  -1.566   3.246   0.414
   11   2HB   CYS   2          2HB       CYS   2  -0.316   2.519  -0.576
   12    H    CYS   3           H        CYS   3   2.809   4.928   0.249
   13    HA   CYS   3           HA       CYS   3   2.717   4.775  -2.668
   14   1HB   CYS   3          1HB       CYS   3   2.591   7.161  -1.714
   15   2HB   CYS   3          2HB       CYS   3   4.259   6.927  -1.232
   16   1HB   PBF   4          1HB       PBF   4   7.734   2.004  -1.187
   17   2HB   PBF   4          2HB       PBF   4   6.835   3.291  -0.436
   18    HD2  PBF   4           HD2      PBF   4   4.492   0.916   0.101
   19    HD1  PBF   4           HD1      PBF   4   8.550   1.678   1.299
   20    HE2  PBF   4           HE2      PBF   4   4.038  -0.093   2.259
   21    HE1  PBF   4           HE1      PBF   4   8.098   0.677   3.476
   22    HI1  PBF   4           HI1      PBF   4   6.122  -2.973   4.719
   23    HI2  PBF   4           HI2      PBF   4   3.012  -0.002   5.026
   24    HK1  PBF   4           HK1      PBF   4   4.501  -4.704   5.350
   25    HK2  PBF   4           HK2      PBF   4   1.430  -1.741   5.684
   26    HCL  PBF   4           HCL      PBF   4   2.161  -4.092   5.843
   27    HA   PBF   4           HA       PBF   4   6.184   2.515  -2.759
   28   1HN   PBF   4          1HN       PBF   4   3.530   2.654  -1.897
   29    HA   PRO   5           HA       PRO   5   5.238  -1.571  -3.675
   30   1HB   PRO   5          1HB       PRO   5   7.686  -2.728  -4.045
   31   2HB   PRO   5          2HB       PRO   5   6.926  -1.691  -5.236
   32   1HG   PRO   5          1HG       PRO   5   9.171  -1.082  -3.412
   33   2HG   PRO   5          2HG       PRO   5   8.682  -0.241  -4.870
   34   1HD   PRO   5          1HD       PRO   5   8.211   0.596  -2.167
   35   2HD   PRO   5          2HD       PRO   5   7.623   1.374  -3.623
   36    H    ALA   6           H        ALA   6   6.384  -0.824  -0.737
   37    HA   ALA   6           HA       ALA   6   6.523  -3.617   0.113
   38   1HB   ALA   6          1HB       ALA   6   7.068  -2.155   2.336
   39   2HB   ALA   6          2HB       ALA   6   8.303  -2.617   1.140
   40   3HB   ALA   6          3HB       ALA   6   7.566  -0.998   1.078
   41    H    CYS   7           H        CYS   7   4.137  -1.519  -0.599
   42    HA   CYS   7           HA       CYS   7   2.676  -1.698   1.874
   43   1HB   CYS   7          1HB       CYS   7   2.496  -0.174  -0.601
   44   2HB   CYS   7          2HB       CYS   7   0.938  -0.813  -0.116
   45    H    GLY   8           H        GLY   8   3.250  -3.540  -1.021
   46   1HA   GLY   8          1HA       GLY   8   2.534  -5.810  -1.070
   47   2HA   GLY   8          2HA       GLY   8   1.026  -5.343  -0.307
   48    H    ARG   9           H        ARG   9  -0.729  -5.186  -1.630
   49    HA   ARG   9           HA       ARG   9  -0.145  -4.672  -4.436
   50   1HB   ARG   9          1HB       ARG   9  -2.133  -6.006  -4.993
   51   2HB   ARG   9          2HB       ARG   9  -1.094  -6.949  -3.943
   52   1HG   ARG   9          1HG       ARG   9  -2.489  -6.511  -2.008
   53   2HG   ARG   9          2HG       ARG   9  -3.392  -5.270  -2.854
   54   1HD   ARG   9          1HD       ARG   9  -4.898  -6.979  -3.196
   55   2HD   ARG   9          2HD       ARG   9  -3.850  -7.360  -4.548
   56    HE   ARG   9           HE       ARG   9  -3.341  -9.350  -3.458
   57   1HH1  ARG   9          1HH1      ARG   9  -4.101  -6.923  -0.990
   58   2HH1  ARG   9          2HH1      ARG   9  -3.879  -8.019   0.333
   59   1HH2  ARG   9          1HH2      ARG   9  -3.260 -10.290  -0.115
   60    H    HIS  10           H        HIS  10  -1.050  -3.066  -1.767
   61    HA   HIS  10           HA       HIS  10  -3.319  -1.720  -3.031
   62   1HB   HIS  10          1HB       HIS  10  -3.009  -2.705  -0.455
   63   2HB   HIS  10          2HB       HIS  10  -2.700  -0.991  -0.261
   64    HD1  HIS  10           HD1      HIS  10  -5.193  -2.327  -2.795
   65    HD2  HIS  10           HD2      HIS  10  -5.153  -0.407   0.934
   66    HE1  HIS  10           HE1      HIS  10  -7.602  -1.629  -2.324
   67    H    TYR  11           H        TYR  11  -0.488  -1.416  -3.861
   68    HA   TYR  11           HA       TYR  11   0.523   0.982  -2.740
   69   1HB   TYR  11          1HB       TYR  11   2.031  -0.546  -3.867
   70   2HB   TYR  11          2HB       TYR  11   0.915  -0.794  -5.195
   71    HD1  TYR  11           HD1      TYR  11   1.162   0.412  -7.200
   72    HD2  TYR  11           HD2      TYR  11   3.145   1.788  -3.667
   73    HE1  TYR  11           HE1      TYR  11   2.423   2.141  -8.572
   74    HE2  TYR  11           HE2      TYR  11   4.399   3.513  -5.052
   75    HH   TYR  11           HH       TYR  11   4.205   3.504  -8.547
   76    H    SER  12           H        SER  12  -1.407   2.385  -2.798
   77    HA   SER  12           HA       SER  12  -1.814   3.420  -5.496
   78   1HB   SER  12          1HB       SER  12  -3.810   2.259  -4.364
   79   2HB   SER  12          2HB       SER  12  -3.822   3.579  -3.212
   80    HG   SER  12           HG       SER  12  -3.723   4.477  -5.852
   81    H    CYS  13           H        CYS  13  -1.132   5.517  -5.778
   82    HA   CYS  13           HA       CYS  13  -1.445   7.427  -3.698
   83   1HB   CYS  13          1HB       CYS  13   0.868   8.000  -3.350
   84   2HB   CYS  13          2HB       CYS  13   0.574   6.340  -2.869
  Start of MODEL   19
    1   1H    GLU   1          1H        GLU   1  -2.919   6.401   4.565
    2    HA   GLU   1           HA       GLU   1  -1.769   7.230   2.881
    3   1HB   GLU   1          1HB       GLU   1   0.621   7.912   3.074
    4   2HB   GLU   1          2HB       GLU   1  -0.373   8.618   4.332
    5   1HG   GLU   1          1HG       GLU   1   0.769   5.978   5.068
    6   2HG   GLU   1          2HG       GLU   1   1.984   7.201   4.753
    7    HE2  GLU   1           HE2      GLU   1   0.553   5.955   7.166
    8    H    CYS   2           H        CYS   2   0.288   6.476   1.422
    9    HA   CYS   2           HA       CYS   2   1.577   4.155   1.722
   10   1HB   CYS   2          1HB       CYS   2  -1.243   3.584   1.518
   11   2HB   CYS   2          2HB       CYS   2  -0.396   2.905   0.142
   12    H    CYS   3           H        CYS   3   3.055   4.938   0.230
   13    HA   CYS   3           HA       CYS   3   2.135   5.101  -2.508
   14   1HB   CYS   3          1HB       CYS   3   2.022   7.418  -1.378
   15   2HB   CYS   3          2HB       CYS   3   3.773   7.375  -1.411
   16   1HB   PBF   4          1HB       PBF   4   7.654   2.550  -1.800
   17   2HB   PBF   4          2HB       PBF   4   6.875   3.714  -0.767
   18    HD2  PBF   4           HD2      PBF   4   4.597   1.761   0.236
   19    HD1  PBF   4           HD1      PBF   4   8.877   1.411   0.035
   20    HE2  PBF   4           HE2      PBF   4   4.583   0.490   2.302
   21    HE1  PBF   4           HE1      PBF   4   8.874   0.144   2.118
   22    HI1  PBF   4           HI1      PBF   4   5.277  -2.544   4.657
   23    HI2  PBF   4           HI2      PBF   4   5.739   1.709   5.194
   24    HK1  PBF   4           HK1      PBF   4   3.508  -2.545   6.357
   25    HK2  PBF   4           HK2      PBF   4   3.998   1.672   6.905
   26    HCL  PBF   4           HCL      PBF   4   2.874  -0.445   7.490
   27    HA   PBF   4           HA       PBF   4   5.894   3.222  -3.055
   28   1HN   PBF   4          1HN       PBF   4   3.493   3.113  -1.364
   29    HA   PRO   5           HA       PRO   5   4.775  -0.722  -4.326
   30   1HB   PRO   5          1HB       PRO   5   7.123  -1.768  -5.254
   31   2HB   PRO   5          2HB       PRO   5   6.171  -0.604  -6.154
   32   1HG   PRO   5          1HG       PRO   5   8.695  -0.185  -4.674
   33   2HG   PRO   5          2HG       PRO   5   7.964   0.825  -5.906
   34   1HD   PRO   5          1HD       PRO   5   7.965   1.298  -3.077
   35   2HD   PRO   5          2HD       PRO   5   7.136   2.243  -4.297
   36    H    ALA   6           H        ALA   6   6.413  -0.334  -1.555
   37    HA   ALA   6           HA       ALA   6   6.621  -3.222  -1.108
   38   1HB   ALA   6          1HB       ALA   6   7.610  -1.758   1.109
   39   2HB   ALA   6          2HB       ALA   6   8.552  -2.623  -0.128
   40   3HB   ALA   6          3HB       ALA   6   8.173  -0.898  -0.343
   41    H    CYS   7           H        CYS   7   4.206  -1.119  -1.116
   42    HA   CYS   7           HA       CYS   7   3.310  -1.352   1.594
   43   1HB   CYS   7          1HB       CYS   7   2.581   0.158  -0.768
   44   2HB   CYS   7          2HB       CYS   7   1.163  -0.558  -0.028
   45    H    GLY   8           H        GLY   8   3.297  -3.231  -1.331
   46   1HA   GLY   8          1HA       GLY   8   2.629  -5.567  -0.941
   47   2HA   GLY   8          2HA       GLY   8   1.143  -4.949  -0.247
   48    H    ARG   9           H        ARG   9  -0.579  -5.139  -1.602
   49    HA   ARG   9           HA       ARG   9  -0.008  -4.760  -4.432
   50   1HB   ARG   9          1HB       ARG   9  -1.899  -6.301  -4.901
   51   2HB   ARG   9          2HB       ARG   9  -0.701  -7.089  -3.894
   52   1HG   ARG   9          1HG       ARG   9  -2.093  -6.412  -1.856
   53   2HG   ARG   9          2HG       ARG   9  -3.331  -5.851  -2.962
   54   1HD   ARG   9          1HD       ARG   9  -3.058  -8.301  -4.014
   55   2HD   ARG   9          2HD       ARG   9  -2.402  -8.681  -2.434
   56    HE   ARG   9           HE       ARG   9  -4.577  -8.632  -1.610
   57   1HH1  ARG   9          1HH1      ARG   9  -4.440  -6.519  -4.451
   58   2HH1  ARG   9          2HH1      ARG   9  -6.127  -6.131  -4.397
   59   1HH2  ARG   9          1HH2      ARG   9  -7.497  -7.084  -2.677
   60    H    HIS  10           H        HIS  10  -1.139  -3.138  -1.848
   61    HA   HIS  10           HA       HIS  10  -3.491  -2.087  -3.235
   62   1HB   HIS  10          1HB       HIS  10  -3.149  -2.935  -0.594
   63   2HB   HIS  10          2HB       HIS  10  -3.114  -1.186  -0.488
   64    HD1  HIS  10           HD1      HIS  10  -5.398  -4.063  -1.097
   65    HD2  HIS  10           HD2      HIS  10  -5.534   0.121  -1.363
   66    HE1  HIS  10           HE1      HIS  10  -7.865  -3.439  -1.287
   67    H    TYR  11           H        TYR  11  -0.574  -1.541  -3.822
   68    HA   TYR  11           HA       TYR  11   0.320   0.833  -2.799
   69   1HB   TYR  11          1HB       TYR  11   1.450  -0.758  -4.431
   70   2HB   TYR  11          2HB       TYR  11   0.313  -0.278  -5.676
   71    HD1  TYR  11           HD1      TYR  11   1.719   2.204  -3.344
   72    HD2  TYR  11           HD2      TYR  11   2.075   0.408  -7.210
   73    HE1  TYR  11           HE1      TYR  11   3.295   4.063  -4.070
   74    HE2  TYR  11           HE2      TYR  11   3.649   2.273  -7.924
   75    HH   TYR  11           HH       TYR  11   3.847   5.045  -6.656
   76    H    SER  12           H        SER  12  -0.740   2.742  -2.580
   77    HA   SER  12           HA       SER  12  -2.394   3.537  -4.850
   78   1HB   SER  12          1HB       SER  12  -3.815   3.172  -2.924
   79   2HB   SER  12          2HB       SER  12  -2.736   4.067  -1.872
   80    HG   SER  12           HG       SER  12  -4.384   5.495  -2.365
   81    H    CYS  13           H        CYS  13  -2.559   6.016  -5.086
   82    HA   CYS  13           HA       CYS  13  -1.639   7.997  -5.316
   83   1HB   CYS  13          1HB       CYS  13  -1.362   8.573  -3.151
   84   2HB   CYS  13          2HB       CYS  13  -0.450   7.131  -2.753
  Start of MODEL   20
    1   1H    GLU   1          1H        GLU   1  -3.143   7.176   3.034
    2    HA   GLU   1           HA       GLU   1  -1.033   7.591   2.698
    3   1HB   GLU   1          1HB       GLU   1  -0.621   6.487   5.509
    4   2HB   GLU   1          2HB       GLU   1   0.667   7.193   4.554
    5   1HG   GLU   1          1HG       GLU   1  -0.001   9.293   5.094
    6   2HG   GLU   1          2HG       GLU   1  -1.621   8.980   4.503
    7    HE2  GLU   1           HE2      GLU   1  -0.125   7.419   7.419
    8    H    CYS   2           H        CYS   2   0.281   6.490   1.287
    9    HA   CYS   2           HA       CYS   2   1.618   4.208   1.693
   10   1HB   CYS   2          1HB       CYS   2  -1.181   3.572   1.487
   11   2HB   CYS   2          2HB       CYS   2  -0.326   2.884   0.121
   12    H    CYS   3           H        CYS   3   3.092   5.063   0.222
   13    HA   CYS   3           HA       CYS   3   2.197   5.125  -2.542
   14   1HB   CYS   3          1HB       CYS   3   2.105   7.457  -1.474
   15   2HB   CYS   3          2HB       CYS   3   3.856   7.387  -1.439
   16   1HB   PBF   4          1HB       PBF   4   7.657   2.530  -1.967
   17   2HB   PBF   4          2HB       PBF   4   6.895   3.706  -0.935
   18    HD2  PBF   4           HD2      PBF   4   4.642   1.758   0.137
   19    HD1  PBF   4           HD1      PBF   4   8.920   1.424  -0.138
   20    HE2  PBF   4           HE2      PBF   4   4.673   0.517   2.221
   21    HE1  PBF   4           HE1      PBF   4   8.961   0.187   1.963
   22    HI1  PBF   4           HI1      PBF   4   5.187   1.671   4.002
   23    HI2  PBF   4           HI2      PBF   4   6.451  -1.968   5.939
   24    HK1  PBF   4           HK1      PBF   4   3.594   2.064   5.826
   25    HK2  PBF   4           HK2      PBF   4   4.833  -1.568   7.723
   26    HCL  PBF   4           HCL      PBF   4   3.406   0.444   7.680
   27    HA   PBF   4           HA       PBF   4   5.869   3.180  -3.196
   28   1HN   PBF   4          1HN       PBF   4   3.467   3.090  -1.551
   29    HA   PRO   5           HA       PRO   5   4.746  -0.786  -4.391
   30   1HB   PRO   5          1HB       PRO   5   7.081  -1.840  -5.341
   31   2HB   PRO   5          2HB       PRO   5   6.112  -0.692  -6.242
   32   1HG   PRO   5          1HG       PRO   5   8.658  -0.245  -4.809
   33   2HG   PRO   5          2HG       PRO   5   7.905   0.745  -6.043
   34   1HD   PRO   5          1HD       PRO   5   7.949   1.259  -3.222
   35   2HD   PRO   5          2HD       PRO   5   7.098   2.185  -4.443
   36    H    ALA   6           H        ALA   6   6.423  -0.354  -1.652
   37    HA   ALA   6           HA       ALA   6   6.647  -3.234  -1.166
   38   1HB   ALA   6          1HB       ALA   6   8.590  -2.619  -0.221
   39   2HB   ALA   6          2HB       ALA   6   8.206  -0.897  -0.462
   40   3HB   ALA   6          3HB       ALA   6   7.664  -1.732   1.014
   41    H    CYS   7           H        CYS   7   4.228  -1.132  -1.165
   42    HA   CYS   7           HA       CYS   7   3.374  -1.342   1.562
   43   1HB   CYS   7          1HB       CYS   7   2.616   0.158  -0.797
   44   2HB   CYS   7          2HB       CYS   7   1.206  -0.550  -0.033
   45    H    GLY   8           H        GLY   8   3.297  -3.226  -1.364
   46   1HA   GLY   8          1HA       GLY   8   2.627  -5.564  -0.929
   47   2HA   GLY   8          2HA       GLY   8   1.145  -4.924  -0.246
   48    H    ARG   9           H        ARG   9  -0.575  -5.125  -1.602
   49    HA   ARG   9           HA       ARG   9  -0.000  -4.765  -4.434
   50   1HB   ARG   9          1HB       ARG   9  -1.884  -6.322  -4.897
   51   2HB   ARG   9          2HB       ARG   9  -0.670  -7.098  -3.900
   52   1HG   ARG   9          1HG       ARG   9  -2.042  -6.482  -1.851
   53   2HG   ARG   9          2HG       ARG   9  -3.286  -5.865  -2.919
   54   1HD   ARG   9          1HD       ARG   9  -3.842  -8.009  -3.745
   55   2HD   ARG   9          2HD       ARG   9  -2.273  -8.683  -3.354
   56    HE   ARG   9           HE       ARG   9  -4.559  -8.664  -1.631
   57   1HH1  ARG   9          1HH1      ARG   9  -1.058  -8.144  -1.481
   58   2HH1  ARG   9          2HH1      ARG   9  -0.932  -8.626   0.178
   59   1HH2  ARG   9          1HH2      ARG   9  -2.906  -9.301   1.356
   60    H    HIS  10           H        HIS  10  -1.145  -3.139  -1.862
   61    HA   HIS  10           HA       HIS  10  -3.504  -2.115  -3.258
   62   1HB   HIS  10          1HB       HIS  10  -2.951  -2.758  -0.489
   63   2HB   HIS  10          2HB       HIS  10  -3.407  -1.073  -0.640
   64    HD1  HIS  10           HD1      HIS  10  -5.152  -3.513   0.606
   65    HD2  HIS  10           HD2      HIS  10  -5.683  -1.652  -3.115
   66    HE1  HIS  10           HE1      HIS  10  -7.584  -3.914  -0.052
   67    H    TYR  11           H        TYR  11  -0.574  -1.548  -3.808
   68    HA   TYR  11           HA       TYR  11   0.315   0.816  -2.798
   69   1HB   TYR  11          1HB       TYR  11   1.421  -0.736  -4.477
   70   2HB   TYR  11          2HB       TYR  11   0.247  -0.258  -5.688
   71    HD1  TYR  11           HD1      TYR  11   1.350   0.919  -7.360
   72    HD2  TYR  11           HD2      TYR  11   2.295   1.762  -3.274
   73    HE1  TYR  11           HE1      TYR  11   2.886   2.806  -8.097
   74    HE2  TYR  11           HE2      TYR  11   3.828   3.647  -4.025
   75    HH   TYR  11           HH       TYR  11   4.991   4.402  -5.841
   76    H    SER  12           H        SER  12  -0.650   2.768  -2.576
   77    HA   SER  12           HA       SER  12  -2.424   3.562  -4.753
   78   1HB   SER  12          1HB       SER  12  -3.893   3.427  -2.949
   79   2HB   SER  12          2HB       SER  12  -2.659   3.823  -1.768
   80    HG   SER  12           HG       SER  12  -4.477   5.476  -2.753
   81    H    CYS  13           H        CYS  13  -2.572   6.050  -4.987
   82    HA   CYS  13           HA       CYS  13  -1.636   8.014  -5.288
   83   1HB   CYS  13          1HB       CYS  13  -1.201   8.598  -3.153
   84   2HB   CYS  13          2HB       CYS  13  -0.296   7.137  -2.806