*HEADER    TOXIN                                   14-NOV-97   1AY3              
*TITLE     NODULARIN FROM NODULARIA SPUMIGENA                                    
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTIDIC TOXIN NODULARIN;                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 BIOLOGICAL_UNIT: MONOMER;                                            
*COMPND   5 OTHER_DETAILS: TOXIN IS CYCLIC PEPTIDE WITH SEQUENCE 2AS-            
*COMPND   6 ARG-MFD-GLU-MDH. ALL PEPTIDIC BONDS ARE NON-STANDARD                 
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: NODULARIA SPUMIGENA;                            
*SOURCE   3 ORGANISM_COMMON: CYANOBACTERIA;                                      
*SOURCE   4 STRAIN: BY1                                                          
*KEYWDS    HEPATOTOXIN, INHIBITOR OF SER/THR-SPECIFIC PROTEIN                    
*KEYWDS   2 PHOSPHATASES                                                         
*EXPDTA    NMR, 27 STRUCTURES                                                    
*AUTHOR    A.J.ANNILA                                                            
*REVDAT   1   16-AUG-99 1AY3    0                                                

!BIOSYM restraint 1
!
#distance
1:ADD_3:HA         1:ADD_3:H14*        2.500  6.500 30.00 30.00 1000.000
1:GLU_4:HG1        1:MDH_5:HG*         2.500  6.000 30.00 30.00 1000.000
1:ADD_3:HA         1:MDH_5:HG*         4.000 50.000 30.00 30.00 1000.000
1:MAS_1:HA         1:MDH_5:HB          4.000 50.000 30.00 30.00 1000.000
1:MAS_1:HG*        1:MDH_5:HB          4.000 50.000 30.00 30.00 1000.000
1:GLU_4:HB1        1:MDH_5:HB          4.000 50.000 30.00 30.00 1000.000
1:GLU_4:HB2        1:MDH_5:HB          4.000 50.000 30.00 30.00 1000.000
1:MAS_1:HN         1:MDH_5:HB          2.500  6.000 30.00 30.00 1000.000
1:MAS_1:HG*        1:ARG_2:HG*         2.500  7.000 30.00 30.00 1000.000
1:ADD_3:HN         1:MAS_1:HN          2.500  6.000 30.00 30.00 1000.000
1:ADD_3:HN         1:GLU_4:HA          2.500  6.500 30.00 30.00 1000.000
1:ADD_3:HG*        1:ADD_3:H14*        2.500  6.000 30.00 30.00 1000.000
!
#NOE_distance
1:GLU_4:HN         1:ADD_3:H1         4.647 6.408 6.408 30.00 30.00 1000.000 0.000
1:ADD_3:HN         1:ADD_3:HA         2.306 3.120 3.120 30.00 30.00 1000.000 2.713
1:ADD_3:HN         1:ARG_2:HB1        3.363 4.549 4.549 30.00 30.00 1000.000 3.956
1:ADD_3:HN         1:MAS_1:HB         3.455 4.675 4.675 30.00 30.00 1000.000 4.065
1:ADD_3:HA         1:ADD_3:HB         2.528 3.420 3.420 30.00 30.00 1000.000 2.974
1:ADD_3:HA         1:ADD_3:HG*        2.538 4.806 4.806 30.00 30.00 1000.000 0.000
1:ADD_3:H1         1:ADD_3:HA         2.557 3.459 3.459 30.00 30.00 1000.000 3.008
1:ADD_3:H2         1:ADD_3:HA         1.959 2.651 2.651 30.00 30.00 1000.000 2.305
1:ADD_3:HB         1:ADD_3:H1         2.246 3.038 3.038 30.00 30.00 1000.000 2.642
1:ADD_3:H2         1:ADD_3:HB         3.245 4.391 4.391 30.00 30.00 1000.000 3.818
1:GLU_4:HN         1:ADD_3:HB         1.811 2.451 2.451 30.00 30.00 1000.000 2.131
1:GLU_4:HN         1:ADD_3:HG*        2.582 5.623 5.623 30.00 30.00 1000.000 0.000
1:ADD_3:H2         1:ADD_3:HG*        3.246 5.869 5.869 30.00 30.00 1000.000 0.000
1:ADD_3:H4         1:ADD_3:H15*       2.177 4.266 4.266 30.00 30.00 1000.000 0.000
1:ADD_3:H1         1:ADD_3:H14*       1.700 4.512 4.512 30.00 30.00 1000.000 0.000
1:ADD_3:H2         1:ADD_3:H14*       1.880 4.303 3.303 30.00 30.00 1000.000 2.872
1:ADD_3:H2         1:ADD_3:H4         1.917 2.593 2.593 30.00 30.00 1000.000 2.255
1:ADD_3:H2         1:ADD_3:H6         3.406 5.849 4.849 30.00 30.00 1000.000 4.007
1:ADD_3:H4         1:ADD_3:H6         2.246 3.038 3.038 30.00 30.00 1000.000 2.642
1:ADD_3:H71        1:ADD_3:H4         2.527 3.919 3.419 30.00 30.00 1000.000 2.973
1:ADD_3:H72        1:ADD_3:H4         2.434 3.792 3.292 30.00 30.00 1000.000 2.863
1:ADD_3:H5         1:ADD_3:H14*       2.013 4.019 4.019 30.00 30.00 1000.000 0.000
1:ADD_3:H6         1:ADD_3:H5         2.229 3.015 3.015 30.00 30.00 1000.000 2.622
1:ADD_3:H6         1:ADD_3:H15*       3.220 6.580 6.580 30.00 30.00 1000.000 0.000
1:ADD_3:H6         1:ADD_3:H71        2.329 3.151 3.151 30.00 30.00 1000.000 2.740
1:ADD_3:H6         1:ADD_3:H72        2.502 3.386 3.386 30.00 30.00 1000.000 2.944
1:ADD_3:H6         1:ADD_3:H14*       1.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:ADD_3:H71        1:ADD_3:H15*       2.734 5.101 5.101 30.00 30.00 1000.000 0.000
1:ADD_3:H71        1:ADD_3:H16*       1.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:ADD_3:H72        1:ADD_3:H16*       2.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:ADD_3:H14*       1:ADD_3:H16*       2.537 6.806 6.806 30.00 30.00 1000.000 0.000
1:GLU_4:HN         1:GLU_4:HA         2.575 3.483 3.483 30.00 30.00 1000.000 3.029
1:GLU_4:HN         1:GLU_4:HB1        2.827 3.825 3.825 30.00 30.00 1000.000 3.326
1:GLU_4:HN         1:GLU_4:HB2        2.606 3.526 3.526 30.00 30.00 1000.000 3.066
1:GLU_4:HA         1:GLU_4:HB1        2.009 2.719 2.719 30.00 30.00 1000.000 2.364
1:GLU_4:HA         1:GLU_4:HB2        2.330 3.152 3.152 30.00 30.00 1000.000 2.741
1:GLU_4:HA         1:GLU_4:HG1        3.930 5.316 5.316 30.00 30.00 1000.000 4.623
1:GLU_4:HA         1:GLU_4:HG2        3.196 4.324 4.324 30.00 30.00 1000.000 3.760
1:MAS_1:HN         1:MDH_5:HG*        4.326 6.000 6.000 30.00 30.00 1000.000 0.000
1:MDH_5:HB         1:MDH_5:HE*        2.800 7.000 7.000 30.00 30.00 1000.000 0.000
1:MDH_5:HG*        1:MDH_5:HE*        2.352 5.528 5.528 30.00 30.00 1000.000 0.000
1:MAS_1:HN         1:MAS_1:HA         2.514 3.402 3.402 30.00 30.00 1000.000 2.958
1:MAS_1:HN         1:MAS_1:HB         2.757 3.729 3.729 30.00 30.00 1000.000 3.243
1:MAS_1:HN         1:MAS_1:HG*        1.963 3.945 3.945 30.00 30.00 1000.000 0.000
1:MAS_1:HA         1:MAS_1:HB         2.005 2.713 2.713 30.00 30.00 1000.000 2.359
1:MAS_1:HA         1:MAS_1:HG*        1.857 3.786 3.786 30.00 30.00 1000.000 0.000
1:ARG_2:HN         1:MAS_1:HA         3.889 5.261 5.261 30.00 30.00 1000.000 0.000
1:ARG_2:HN         1:MAS_1:HB         2.036 2.403 2.403 30.00 30.00 1000.000 2.090
1:ARG_2:HN         1:MAS_1:HG*        2.503 4.754 4.754 30.00 30.00 1000.000 0.000
1:ARG_2:HN         1:ARG_2:HA         2.593 3.509 3.509 30.00 30.00 1000.000 3.051
1:ARG_2:HN         1:ARG_2:HB1        2.548 3.823 3.823 30.00 30.00 1000.000 0.000
1:ARG_2:HN         1:ARG_2:HB2        1.983 2.683 2.683 30.00 30.00 1000.000 2.333
1:ARG_2:HA         1:ARG_2:HB1        2.191 2.965 2.965 30.00 30.00 1000.000 2.578
1:ARG_2:HA         1:ARG_2:HB2        2.038 3.258 2.758 30.00 30.00 1000.000 2.398
1:ADD_3:HN         1:ARG_2:HB2        2.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:MAS_1:HN         1:GLU_4:HN         4.215 7.000 5.703 30.00 30.00 1000.000 4.959
1:ARG_2:HD*        1:ARG_2:HE         1.700 3.136 3.136 30.00 30.00 1000.000 0.000
1:ADD_3:H1         1:ADD_3:HG*        3.398 6.097 6.097 30.00 30.00 1000.000 0.000
1:ADD_3:H16*       1:ADD_3:H15*       3.219 6.829 6.829 30.00 30.00 1000.000 0.000
1:ADD_3:H72        1:ADD_3:H14*       2.418 3.626 3.626 30.00 30.00 1000.000 0.000
1:ARG_2:HG*        1:MAS_1:HB         2.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:GLU_4:HN         1:GLU_4:HG2        3.237 5.023 5.023 30.00 30.00 1000.000 3.808
1:GLU_4:HN         1:GLU_4:HG1        2.060 2.788 2.788 30.00 30.00 1000.000 2.424
1:MAS_1:HN         1:GLU_4:HG1        2.216 2.998 2.998 30.00 30.00 1000.000 2.607
1:MAS_1:HN         1:GLU_4:HG2        2.902 5.103 5.103 30.00 30.00 1000.000 0.000
1:GLU_4:HG2        1:MDH_5:HG*        2.036 4.055 4.055 30.00 30.00 1000.000 0.000
1:ADD_3:H71        1:ADD_3:H14*       2.800 7.000 7.000 30.00 30.00 1000.000 0.000
1:ADD_3:HN         1:MAS_1:HG*        2.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:MAS_1:HN         1:MDH_5:HE*        2.223 4.835 4.835 30.00 30.00 1000.000 0.000
1:ADD_3:H72        1:ADD_3:H15*       2.800 7.000 7.000 30.00 30.00 1000.000 0.000
1:ADD_3:H71        1:ADD_3:H5         2.305 3.458 3.458 30.00 30.00 1000.000 0.000
1:ADD_3:HN         1:MAS_1:HA         1.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:GLU_4:HN         1:ADD_3:HA         3.428 4.638 4.638 30.00 30.00 1000.000 4.033
1:ADD_3:HN         1:GLU_4:HG1        3.482 4.712 4.712 30.00 30.00 1000.000 4.097
1:MDH_5:HB         1:GLU_4:HG2        3.375 4.927 4.927 30.00 30.00 1000.000 3.971
1:MDH_5:HB         1:GLU_4:HG1        3.503 4.739 4.739 30.00 30.00 1000.000 4.121
1:MAS_1:HN         1:GLU_4:HB1        2.994 4.491 4.491 30.00 30.00 1000.000 0.000
1:ARG_2:HN         1:ADD_3:HN         2.167 2.931 2.931 30.00 30.00 1000.000 2.549
1:GLU_4:HN         1:ADD_3:HN         2.976 4.026 4.026 30.00 30.00 1000.000 3.501
1:ADD_3:HN         1:ADD_3:H1         2.351 3.181 3.181 30.00 30.00 1000.000 2.766
1:ADD_3:HN         1:ADD_3:H2         2.966 5.013 4.013 30.00 30.00 1000.000 3.490
1:ADD_3:HN         1:ADD_3:HB         2.112 2.858 2.858 30.00 30.00 1000.000 2.485
1:ADD_3:HN         1:ADD_3:HG*        2.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:ADD_3:HN         1:ARG_2:HA         2.281 3.087 3.087 30.00 30.00 1000.000 2.684
1:ARG_2:HD*        1:ARG_2:HB1        2.236 4.355 4.355 30.00 30.00 1000.000 0.000
1:ARG_2:HD*        1:ARG_2:HG*        1.772 4.658 4.658 30.00 30.00 1000.000 0.000
1:ARG_2:HD*        1:ARG_2:HA         2.800 6.000 6.000 30.00 30.00 1000.000 0.000
1:ADD_3:HD*        1:ADD_3:H6         2.686 6.529 6.529 30.00 30.00 1000.000 0.000
!
#NMR_dihedral
1:GLU_4:CA         1:GLU_4:CB         1:GLU_4:CG         1:GLU_4:CD         150.000 -150.000 30.00 30.00 1000.000
1:GLU_4:N          1:GLU_4:CA         1:GLU_4:CB         1:GLU_4:CG         -90.000 -30.000 30.00 30.00 1000.000
1:ARG_2:N          1:ARG_2:CA         1:ARG_2:CB         1:ARG_2:CG         -90.000 -30.000 30.00 30.00 1000.000
1:GLU_4:CD         1:MDH_5:N          1:MDH_5:CA         1:MDH_5:CD          0.000 180.000 30.00 30.00 1000.000
!
#3J_dihedral
1:MAS_1:HN         1:MAS_1:N          1:MAS_1:CA         1:MAS_1:HA          7.80 30.00 30.00 30.00 1000.000  108.0 -108.0 !A=6.700, B=-1.300, C=1.500
1:MAS_1:HA         1:MAS_1:CA         1:MAS_1:CB         1:MAS_1:HB          3.70 30.00 30.00 30.00 1000.000    7.4  156.9 !A=9.500, B=-1.600, C=1.800
1:ARG_2:HN         1:ARG_2:N          1:ARG_2:CA         1:ARG_2:HA          9.50 30.00 30.00 30.00 1000.000  130.0 -130.0 !A=6.700, B=-1.300, C=1.500
1:ADD_3:HN         1:ADD_3:N          1:ADD_3:CA         1:ADD_3:HA          9.40 30.00 30.00 30.00 1000.000  127.3 -127.3 !A=6.700, B=-1.300, C=1.500
1:ADD_3:HA         1:ADD_3:CA         1:ADD_3:C1         1:ADD_3:H1          7.00 30.00 30.00 30.00 1000.000   90.0  -90.0 !A=9.500, B=-1.600, C=1.800
1:ADD_3:H4         1:ADD_3:C4         1:ADD_3:C5         1:ADD_3:H5          9.40 30.00 30.00 30.00 1000.000   90.0  -90.0 !A=9.500, B=-1.600, C=1.800
1:GLU_4:HN         1:GLU_4:N          1:GLU_4:CA         1:GLU_4:HA          7.40 30.00 30.00 30.00 1000.000  105.0 -105.0 !A=6.700, B=-1.300, C=1.500


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HN   2AS   1           HN       2AS   1   2.293   0.070   2.504
    2    HB   2AS   1           HB       2AS   1  -0.211  -2.502   2.762
    3    HA   2AS   1           HA       2AS   1   0.651  -0.865   4.732
    4   1HBB  2AS   1          1HBB      2AS   1   0.893  -3.388   4.729
    5   2HBB  2AS   1          2HBB      2AS   1   2.505  -2.967   4.097
    6   3HBB  2AS   1          3HBB      2AS   1   1.509  -4.192   3.260
    7    H    ARG   2           HN       ARG   2  -0.141  -2.479   0.480
    8    HA   ARG   2           HA       ARG   2   2.301  -1.448  -0.790
    9   1HB   ARG   2          2HB       ARG   2   0.801  -3.999  -1.605
   10   2HB   ARG   2          1HB       ARG   2   1.879  -3.109  -2.697
   11   1HG   ARG   2          1HG       ARG   2   2.727  -4.495  -0.080
   12   2HG   ARG   2          2HG       ARG   2   2.986  -5.110  -1.709
   13   1HD   ARG   2          1HD       ARG   2   4.283  -2.594  -0.507
   14   2HD   ARG   2          2HD       ARG   2   5.065  -4.143  -0.822
   15    HE   ARG   2           HE       ARG   2   4.168  -3.255  -3.372
   16   1HH1  ARG   2          2HH2      ARG   2   6.449  -1.887  -0.835
   17   2HH1  ARG   2          1HH2      ARG   2   7.348  -1.002  -2.003
   18   1HH2  ARG   2          2HH1      ARG   2   5.387  -2.059  -4.937
   19   2HH2  ARG   2          1HH1      ARG   2   6.721  -1.103  -4.424
   20    H    GLU   4           HN       GLU   4   2.453   3.029  -0.467
   21    HA   GLU   4           HA       GLU   4   4.071   1.368  -2.327
   22   1HB   GLU   4          2HB       GLU   4   4.011   0.307  -0.193
   23   2HB   GLU   4          1HB       GLU   4   5.615   0.965  -0.465
   24   1HG   GLU   4          2HG       GLU   4   5.146   2.784   1.244
   25   2HG   GLU   4          1HG       GLU   4   3.502   2.147   1.439
   26   1HM   MDH   5          1HM       MDH   5   4.719  -0.024   5.444
   27   2HM   MDH   5          2HM       MDH   5   6.259  -0.085   4.552
   28   3HM   MDH   5          3HM       MDH   5   4.887  -1.125   4.049
   29    HB   MDH   5           HB       MDH   5   2.839   3.699   4.496
   30   1HG   MDH   5          1HG       MDH   5   5.801   3.404   3.645
   31   2HG   MDH   5          2HG       MDH   5   5.132   4.531   4.840
   32   3HG   MDH   5          3HG       MDH   5   4.698   4.693   3.118
   33   1HN3  MFD   3          1HN3      MFD   3   0.589   0.314  -0.154
   34    H2   MFD   3           H2       MFD   3   0.239   2.860  -0.687
   35    H3   MFD   3           H3       MFD   3  -0.751   0.818  -2.725
   36   1HM2  MFD   3          1HM2      MFD   3  -1.354   3.845  -2.296
   37   2HM2  MFD   3          2HM2      MFD   3   0.298   4.419  -2.634
   38   3HM2  MFD   3          3HM2      MFD   3  -0.444   3.172  -3.674
   39    H7   MFD   3           H7       MFD   3  -5.486   0.357  -2.397
   40    H5   MFD   3           H5       MFD   3  -3.163   0.928  -2.713
   41    H4   MFD   3           H4       MFD   3  -1.945   1.691  -0.014
   42   1H'   MFD   3          1H'       MFD   3  -7.388  -1.937   0.390
   43   2H'   MFD   3          2H'       MFD   3  -6.534  -0.504   0.933
   44    H9   MFD   3           H9       MFD   3  -7.481  -0.817  -1.980
   45    H8   MFD   3           H8       MFD   3  -7.118   1.557  -0.108
   46    H4'  MFD   3           H4'      MFD   3  -2.151  -3.501  -1.652
   47    H3'  MFD   3           H3'      MFD   3  -2.146  -2.031   0.358
   48    H2'  MFD   3           H2'      MFD   3  -4.226  -0.948   1.110
   49    H6'  MFD   3           H6'      MFD   3  -6.364  -2.804  -2.119
   50    H5'  MFD   3           H5'      MFD   3  -4.282  -3.872  -2.889
   51   1HM9  MFD   3          1HM9      MFD   3  -9.317   1.217   0.541
   52   2HM9  MFD   3          2HM9      MFD   3 -10.570  -0.049   0.429
   53   3HM9  MFD   3          3HM9      MFD   3  -9.063  -0.372   1.330
   54   1HM8  MFD   3          1HM8      MFD   3  -7.334   3.073  -2.101
   55   2HM8  MFD   3          2HM8      MFD   3  -8.844   2.196  -1.797
   56   3HM8  MFD   3          3HM8      MFD   3  -7.775   1.681  -3.121
   57   1HM6  MFD   3          1HM6      MFD   3  -3.678   2.979   0.502
   58   2HM6  MFD   3          2HM6      MFD   3  -4.778   1.750   1.170
   59   3HM6  MFD   3          3HM6      MFD   3  -5.420   3.107   0.215
  Start of MODEL    2
    1    HN   2AS   1           HN       2AS   1   2.567   0.060   2.600
    2    HB   2AS   1           HB       2AS   1  -0.382  -2.150   2.823
    3    HA   2AS   1           HA       2AS   1   0.571  -0.620   4.670
    4   1HBB  2AS   1          1HBB      2AS   1   0.719  -3.172   4.733
    5   2HBB  2AS   1          2HBB      2AS   1   2.325  -2.993   3.983
    6   3HBB  2AS   1          3HBB      2AS   1   1.103  -4.060   3.234
    7    H    ARG   2           HN       ARG   2  -0.448  -2.374   0.587
    8    HA   ARG   2           HA       ARG   2   2.069  -2.071  -0.939
    9   1HB   ARG   2          2HB       ARG   2  -0.062  -4.243  -1.346
   10   2HB   ARG   2          1HB       ARG   2   1.257  -3.872  -2.479
   11   1HG   ARG   2          1HG       ARG   2   2.949  -4.482  -0.730
   12   2HG   ARG   2          2HG       ARG   2   1.664  -4.898   0.404
   13   1HD   ARG   2          1HD       ARG   2   2.180  -6.317  -2.284
   14   2HD   ARG   2          2HD       ARG   2   2.665  -6.903  -0.700
   15    HE   ARG   2           HE       ARG   2   0.360  -7.476  -0.167
   16   1HH1  ARG   2          2HH2      ARG   2   0.525  -6.111  -3.580
   17   2HH1  ARG   2          1HH2      ARG   2  -1.036  -6.711  -3.976
   18   1HH2  ARG   2          2HH1      ARG   2  -1.735  -8.271  -0.714
   19   2HH2  ARG   2          1HH1      ARG   2  -2.368  -7.985  -2.286
   20    H    GLU   4           HN       GLU   4   2.197   3.056  -0.317
   21    HA   GLU   4           HA       GLU   4   4.243   2.061  -2.232
   22   1HB   GLU   4          2HB       GLU   4   4.257   0.557  -0.374
   23   2HB   GLU   4          1HB       GLU   4   5.714   1.539  -0.351
   24   1HG   GLU   4          2HG       GLU   4   4.784   2.861   1.594
   25   2HG   GLU   4          1HG       GLU   4   3.327   1.858   1.555
   26   1HM   MDH   5          1HM       MDH   5   5.222  -0.066   5.483
   27   2HM   MDH   5          2HM       MDH   5   6.588  -0.194   4.347
   28   3HM   MDH   5          3HM       MDH   5   5.117  -1.188   4.098
   29    HB   MDH   5           HB       MDH   5   3.243   3.612   4.889
   30   1HG   MDH   5          1HG       MDH   5   6.151   3.253   3.887
   31   2HG   MDH   5          2HG       MDH   5   5.618   4.246   5.258
   32   3HG   MDH   5          3HG       MDH   5   5.105   4.659   3.601
   33   1HN3  MFD   3          1HN3      MFD   3   0.740   0.133  -0.503
   34    H2   MFD   3           H2       MFD   3   0.061   2.611  -0.796
   35    H3   MFD   3           H3       MFD   3  -0.420   0.678  -3.115
   36   1HM2  MFD   3          1HM2      MFD   3  -1.428   3.604  -2.503
   37   2HM2  MFD   3          2HM2      MFD   3   0.182   4.360  -2.579
   38   3HM2  MFD   3          3HM2      MFD   3  -0.299   3.158  -3.808
   39    H7   MFD   3           H7       MFD   3  -5.034   1.740  -3.815
   40    H5   MFD   3           H5       MFD   3  -2.839   0.724  -3.496
   41    H4   MFD   3           H4       MFD   3  -2.077   1.247  -0.574
   42   1H'   MFD   3          1H'       MFD   3  -5.161   3.932  -2.668
   43   2H'   MFD   3          2H'       MFD   3  -6.411   3.948  -1.456
   44    H9   MFD   3           H9       MFD   3  -8.004   3.397  -3.532
   45    H8   MFD   3           H8       MFD   3  -7.255   0.974  -3.416
   46    H4'  MFD   3           H4'      MFD   3  -7.449   9.301  -3.717
   47    H3'  MFD   3           H3'      MFD   3  -8.997   7.926  -2.329
   48    H2'  MFD   3           H2'      MFD   3  -8.428   5.584  -1.793
   49    H6'  MFD   3           H6'      MFD   3  -4.770   5.951  -4.003
   50    H5'  MFD   3           H5'      MFD   3  -5.326   8.294  -4.547
   51   1HM9  MFD   3          1HM9      MFD   3  -8.209   3.243  -5.858
   52   2HM9  MFD   3          2HM9      MFD   3  -6.682   2.972  -6.747
   53   3HM9  MFD   3          3HM9      MFD   3  -7.347   1.677  -5.710
   54   1HM8  MFD   3          1HM8      MFD   3  -7.614   0.518  -1.142
   55   2HM8  MFD   3          2HM8      MFD   3  -8.678   1.830  -1.639
   56   3HM8  MFD   3          3HM8      MFD   3  -7.272   2.171  -0.616
   57   1HM6  MFD   3          1HM6      MFD   3  -3.982   0.516   0.171
   58   2HM6  MFD   3          2HM6      MFD   3  -5.628   0.133  -0.355
   59   3HM6  MFD   3          3HM6      MFD   3  -5.158   1.827  -0.043
  Start of MODEL    3
    1    HN   2AS   1           HN       2AS   1   2.474   0.106   2.552
    2    HB   2AS   1           HB       2AS   1  -0.341  -2.243   2.840
    3    HA   2AS   1           HA       2AS   1   0.578  -0.652   4.687
    4   1HBB  2AS   1          1HBB      2AS   1   0.779  -3.187   4.776
    5   2HBB  2AS   1          2HBB      2AS   1   2.386  -2.946   4.046
    6   3HBB  2AS   1          3HBB      2AS   1   1.225  -4.080   3.297
    7    H    ARG   2           HN       ARG   2  -0.387  -2.388   0.586
    8    HA   ARG   2           HA       ARG   2   2.129  -1.957  -0.901
    9   1HB   ARG   2          2HB       ARG   2   0.111  -4.223  -1.368
   10   2HB   ARG   2          1HB       ARG   2   1.400  -3.753  -2.499
   11   1HG   ARG   2          1HG       ARG   2   3.131  -4.294  -0.751
   12   2HG   ARG   2          2HG       ARG   2   1.867  -4.840   0.352
   13   1HD   ARG   2          1HD       ARG   2   2.523  -6.116  -2.377
   14   2HD   ARG   2          2HD       ARG   2   3.016  -6.728  -0.805
   15    HE   ARG   2           HE       ARG   2   0.738  -7.467  -0.342
   16   1HH1  ARG   2          2HH2      ARG   2   0.911  -6.020  -3.720
   17   2HH1  ARG   2          1HH2      ARG   2  -0.577  -6.743  -4.188
   18   1HH2  ARG   2          2HH1      ARG   2  -1.256  -8.428  -0.985
   19   2HH2  ARG   2          1HH1      ARG   2  -1.854  -8.162  -2.574
   20    H    GLU   4           HN       GLU   4   2.244   3.117  -0.367
   21    HA   GLU   4           HA       GLU   4   4.244   2.011  -2.269
   22   1HB   GLU   4          2HB       GLU   4   4.210   0.526  -0.395
   23   2HB   GLU   4          1HB       GLU   4   5.700   1.457  -0.382
   24   1HG   GLU   4          2HG       GLU   4   4.811   2.834   1.549
   25   2HG   GLU   4          1HG       GLU   4   3.324   1.872   1.520
   26   1HM   MDH   5          1HM       MDH   5   5.101  -0.115   5.453
   27   2HM   MDH   5          2HM       MDH   5   6.496  -0.256   4.355
   28   3HM   MDH   5          3HM       MDH   5   5.014  -1.219   4.053
   29    HB   MDH   5           HB       MDH   5   3.192   3.619   4.803
   30   1HG   MDH   5          1HG       MDH   5   6.102   3.239   3.814
   31   2HG   MDH   5          2HG       MDH   5   5.564   4.266   5.158
   32   3HG   MDH   5          3HG       MDH   5   5.057   4.638   3.490
   33   1HN3  MFD   3          1HN3      MFD   3   0.731   0.174  -0.438
   34    H2   MFD   3           H2       MFD   3   0.094   2.665  -0.782
   35    H3   MFD   3           H3       MFD   3  -0.473   0.691  -3.042
   36   1HM2  MFD   3          1HM2      MFD   3  -1.405   3.642  -2.490
   37   2HM2  MFD   3          2HM2      MFD   3   0.217   4.369  -2.603
   38   3HM2  MFD   3          3HM2      MFD   3  -0.298   3.149  -3.800
   39    H7   MFD   3           H7       MFD   3  -5.161   0.265  -3.556
   40    H5   MFD   3           H5       MFD   3  -2.877   0.649  -3.328
   41    H4   MFD   3           H4       MFD   3  -2.043   1.334  -0.465
   42   1H'   MFD   3          1H'       MFD   3  -7.951   2.976  -2.963
   43   2H'   MFD   3          2H'       MFD   3  -6.266   2.952  -3.436
   44    H9   MFD   3           H9       MFD   3  -8.443   0.868  -4.002
   45    H8   MFD   3           H8       MFD   3  -7.179  -0.525  -2.436
   46    H4'  MFD   3           H4'      MFD   3  -8.658   5.263  -8.341
   47    H3'  MFD   3           H3'      MFD   3  -6.257   4.949  -7.749
   48    H2'  MFD   3           H2'      MFD   3  -5.638   3.769  -5.670
   49    H6'  MFD   3           H6'      MFD   3  -9.788   3.203  -4.740
   50    H5'  MFD   3           H5'      MFD   3 -10.421   4.381  -6.817
   51   1HM9  MFD   3          1HM9      MFD   3  -8.218  -0.633  -5.786
   52   2HM9  MFD   3          2HM9      MFD   3  -6.562  -0.803  -6.438
   53   3HM9  MFD   3          3HM9      MFD   3  -6.929  -1.378  -4.786
   54   1HM8  MFD   3          1HM8      MFD   3  -7.412   0.494  -0.373
   55   2HM8  MFD   3          2HM8      MFD   3  -8.769   0.922  -1.416
   56   3HM8  MFD   3          3HM8      MFD   3  -7.530   2.131  -1.032
   57   1HM6  MFD   3          1HM6      MFD   3  -3.925   2.179   0.066
   58   2HM6  MFD   3          2HM6      MFD   3  -5.310   1.071   0.243
   59   3HM6  MFD   3          3HM6      MFD   3  -5.470   2.601  -0.666
  Start of MODEL    4
    1    HN   2AS   1           HN       2AS   1   2.530   0.071   2.571
    2    HB   2AS   1           HB       2AS   1  -0.424  -2.125   2.837
    3    HA   2AS   1           HA       2AS   1   0.539  -0.565   4.665
    4   1HBB  2AS   1          1HBB      2AS   1   0.631  -3.107   4.792
    5   2HBB  2AS   1          2HBB      2AS   1   2.252  -2.966   4.069
    6   3HBB  2AS   1          3HBB      2AS   1   1.033  -4.040   3.326
    7    H    ARG   2           HN       ARG   2  -0.461  -2.337   0.599
    8    HA   ARG   2           HA       ARG   2   2.086  -2.137  -0.890
    9   1HB   ARG   2          2HB       ARG   2  -0.109  -4.247  -1.301
   10   2HB   ARG   2          1HB       ARG   2   1.233  -3.931  -2.423
   11   1HG   ARG   2          1HG       ARG   2   2.885  -4.578  -0.647
   12   2HG   ARG   2          2HG       ARG   2   1.572  -4.936   0.476
   13   1HD   ARG   2          1HD       ARG   2   2.079  -6.403  -2.188
   14   2HD   ARG   2          2HD       ARG   2   2.515  -6.988  -0.589
   15    HE   ARG   2           HE       ARG   2   0.177  -7.462  -0.087
   16   1HH1  ARG   2          2HH2      ARG   2   0.469  -6.193  -3.528
   17   2HH1  ARG   2          1HH2      ARG   2  -1.097  -6.759  -3.951
   18   1HH2  ARG   2          2HH1      ARG   2  -1.925  -8.213  -0.670
   19   2HH2  ARG   2          1HH1      ARG   2  -2.508  -7.950  -2.266
   20    H    GLU   4           HN       GLU   4   2.195   3.109  -0.309
   21    HA   GLU   4           HA       GLU   4   4.249   2.172  -2.243
   22   1HB   GLU   4          2HB       GLU   4   4.235   0.603  -0.435
   23   2HB   GLU   4          1HB       GLU   4   5.702   1.566  -0.369
   24   1HG   GLU   4          2HG       GLU   4   4.776   2.841   1.604
   25   2HG   GLU   4          1HG       GLU   4   3.309   1.856   1.531
   26   1HM   MDH   5          1HM       MDH   5   5.200  -0.167   5.417
   27   2HM   MDH   5          2HM       MDH   5   6.543  -0.329   4.258
   28   3HM   MDH   5          3HM       MDH   5   5.032  -1.262   4.017
   29    HB   MDH   5           HB       MDH   5   3.320   3.579   4.903
   30   1HG   MDH   5          1HG       MDH   5   6.212   3.150   3.883
   31   2HG   MDH   5          2HG       MDH   5   5.708   4.147   5.262
   32   3HG   MDH   5          3HG       MDH   5   5.205   4.587   3.609
   33   1HN3  MFD   3          1HN3      MFD   3   0.824   0.116  -0.505
   34    H2   MFD   3           H2       MFD   3   0.058   2.593  -0.772
   35    H3   MFD   3           H3       MFD   3  -0.378   0.666  -3.099
   36   1HM2  MFD   3          1HM2      MFD   3  -1.468   3.551  -2.464
   37   2HM2  MFD   3          2HM2      MFD   3   0.117   4.359  -2.540
   38   3HM2  MFD   3          3HM2      MFD   3  -0.329   3.152  -3.777
   39    H7   MFD   3           H7       MFD   3  -5.038   0.417  -3.817
   40    H5   MFD   3           H5       MFD   3  -2.756   0.464  -3.420
   41    H4   MFD   3           H4       MFD   3  -2.026   1.181  -0.539
   42   1H'   MFD   3          1H'       MFD   3  -6.740  -2.109  -1.252
   43   2H'   MFD   3          2H'       MFD   3  -5.386  -1.997  -2.349
   44    H9   MFD   3           H9       MFD   3  -6.885  -1.176  -4.166
   45    H8   MFD   3           H8       MFD   3  -7.140   0.415  -1.569
   46    H4'  MFD   3           H4'      MFD   3  -7.386  -7.176  -4.251
   47    H3'  MFD   3           H3'      MFD   3  -5.889  -5.603  -5.475
   48    H2'  MFD   3           H2'      MFD   3  -5.482  -3.337  -4.586
   49    H6'  MFD   3           H6'      MFD   3  -8.041  -4.175  -1.245
   50    H5'  MFD   3           H5'      MFD   3  -8.458  -6.442  -2.125
   51   1HM9  MFD   3          1HM9      MFD   3  -9.415  -0.224  -1.611
   52   2HM9  MFD   3          2HM9      MFD   3 -10.443  -1.479  -2.357
   53   3HM9  MFD   3          3HM9      MFD   3  -9.094  -1.956  -1.290
   54   1HM8  MFD   3          1HM8      MFD   3  -7.190   2.489  -2.942
   55   2HM8  MFD   3          2HM8      MFD   3  -8.624   1.493  -3.242
   56   3HM8  MFD   3          3HM8      MFD   3  -7.307   1.523  -4.433
   57   1HM6  MFD   3          1HM6      MFD   3  -3.865   0.289   0.264
   58   2HM6  MFD   3          2HM6      MFD   3  -5.567   0.055  -0.114
   59   3HM6  MFD   3          3HM6      MFD   3  -4.912   1.706  -0.007
  Start of MODEL    5
    1    HN   2AS   1           HN       2AS   1   2.401   0.111   2.512
    2    HB   2AS   1           HB       2AS   1  -0.303  -2.337   2.910
    3    HA   2AS   1           HA       2AS   1   0.578  -0.652   4.707
    4   1HBB  2AS   1          1HBB      2AS   1   0.839  -3.156   4.883
    5   2HBB  2AS   1          2HBB      2AS   1   2.441  -2.875   4.157
    6   3HBB  2AS   1          3HBB      2AS   1   1.337  -4.086   3.444
    7    H    ARG   2           HN       ARG   2  -0.375  -2.290   0.640
    8    HA   ARG   2           HA       ARG   2   2.157  -2.037  -0.851
    9   1HB   ARG   2          2HB       ARG   2  -0.006  -4.175  -1.295
   10   2HB   ARG   2          1HB       ARG   2   1.333  -3.825  -2.409
   11   1HG   ARG   2          1HG       ARG   2   2.987  -4.549  -0.659
   12   2HG   ARG   2          2HG       ARG   2   1.665  -4.886   0.469
   13   1HD   ARG   2          1HD       ARG   2   0.723  -6.581  -1.127
   14   2HD   ARG   2          2HD       ARG   2   2.065  -6.276  -2.245
   15    HE   ARG   2           HE       ARG   2   3.238  -7.085   0.259
   16   1HH1  ARG   2          2HH2      ARG   2   1.125  -8.626  -2.324
   17   2HH1  ARG   2          1HH2      ARG   2   1.707 -10.206  -1.977
   18   1HH2  ARG   2          2HH1      ARG   2   4.020  -9.222   0.717
   19   2HH2  ARG   2          1HH1      ARG   2   3.415 -10.556  -0.182
   20    H    GLU   4           HN       GLU   4   2.269   3.174  -0.370
   21    HA   GLU   4           HA       GLU   4   4.237   2.064  -2.302
   22   1HB   GLU   4          2HB       GLU   4   4.132   0.538  -0.457
   23   2HB   GLU   4          1HB       GLU   4   5.661   1.400  -0.425
   24   1HG   GLU   4          2HG       GLU   4   4.829   2.787   1.524
   25   2HG   GLU   4          1HG       GLU   4   3.304   1.884   1.482
   26   1HM   MDH   5          1HM       MDH   5   5.061  -0.159   5.404
   27   2HM   MDH   5          2HM       MDH   5   6.415  -0.377   4.267
   28   3HM   MDH   5          3HM       MDH   5   4.882  -1.271   4.018
   29    HB   MDH   5           HB       MDH   5   3.217   3.605   4.764
   30   1HG   MDH   5          1HG       MDH   5   6.112   3.161   3.760
   31   2HG   MDH   5          2HG       MDH   5   5.605   4.192   5.112
   32   3HG   MDH   5          3HG       MDH   5   5.098   4.585   3.449
   33   1HN3  MFD   3          1HN3      MFD   3   0.877   0.195  -0.444
   34    H2   MFD   3           H2       MFD   3   0.091   2.714  -0.779
   35    H3   MFD   3           H3       MFD   3  -0.449   0.698  -3.000
   36   1HM2  MFD   3          1HM2      MFD   3  -1.473   3.591  -2.473
   37   2HM2  MFD   3          2HM2      MFD   3   0.111   4.393  -2.629
   38   3HM2  MFD   3          3HM2      MFD   3  -0.368   3.130  -3.795
   39    H7   MFD   3           H7       MFD   3  -4.306  -1.466  -2.073
   40    H5   MFD   3           H5       MFD   3  -2.884   0.396  -3.115
   41    H4   MFD   3           H4       MFD   3  -1.926   1.239  -0.337
   42   1H'   MFD   3          1H'       MFD   3  -4.392  -1.392   1.898
   43   2H'   MFD   3          2H'       MFD   3  -3.310  -1.473   0.528
   44    H9   MFD   3           H9       MFD   3  -4.725  -3.266  -0.503
   45    H8   MFD   3           H8       MFD   3  -6.251  -0.710   0.190
   46    H4'  MFD   3           H4'      MFD   3  -1.116  -6.113   3.344
   47    H3'  MFD   3           H3'      MFD   3  -2.571  -4.685   4.776
   48    H2'  MFD   3           H2'      MFD   3  -3.886  -2.855   3.772
   49    H6'  MFD   3           H6'      MFD   3  -2.317  -3.838  -0.098
   50    H5'  MFD   3           H5'      MFD   3  -0.999  -5.673   0.893
   51   1HM9  MFD   3          1HM9      MFD   3  -7.494  -2.053   1.644
   52   2HM9  MFD   3          2HM9      MFD   3  -7.518  -3.701   2.330
   53   3HM9  MFD   3          3HM9      MFD   3  -6.234  -2.558   2.814
   54   1HM8  MFD   3          1HM8      MFD   3  -7.427  -0.930  -1.998
   55   2HM8  MFD   3          2HM8      MFD   3  -7.862  -2.256  -0.907
   56   3HM8  MFD   3          3HM8      MFD   3  -6.720  -2.547  -2.237
   57   1HM6  MFD   3          1HM6      MFD   3  -4.160   2.433  -0.298
   58   2HM6  MFD   3          2HM6      MFD   3  -4.707   1.103   0.745
   59   3HM6  MFD   3          3HM6      MFD   3  -5.799   1.771  -0.494
  Start of MODEL    6
    1    HN   2AS   1           HN       2AS   1   2.505   0.076   2.568
    2    HB   2AS   1           HB       2AS   1  -0.405  -2.162   2.850
    3    HA   2AS   1           HA       2AS   1   0.546  -0.583   4.683
    4   1HBB  2AS   1          1HBB      2AS   1   0.653  -3.122   4.812
    5   2HBB  2AS   1          2HBB      2AS   1   2.277  -2.954   4.100
    6   3HBB  2AS   1          3HBB      2AS   1   1.083  -4.051   3.350
    7    H    ARG   2           HN       ARG   2  -0.433  -2.302   0.599
    8    HA   ARG   2           HA       ARG   2   2.113  -2.061  -0.875
    9   1HB   ARG   2          2HB       ARG   2   0.009  -4.272  -1.231
   10   2HB   ARG   2          1HB       ARG   2   1.287  -3.896  -2.408
   11   1HG   ARG   2          1HG       ARG   2   3.048  -4.427  -0.726
   12   2HG   ARG   2          2HG       ARG   2   1.831  -4.794   0.493
   13   1HD   ARG   2          1HD       ARG   2   2.200  -6.327  -2.151
   14   2HD   ARG   2          2HD       ARG   2   2.815  -6.857  -0.590
   15    HE   ARG   2           HE       ARG   2   0.061  -7.204  -1.566
   16   1HH1  ARG   2          2HH2      ARG   2   1.946  -6.897   1.576
   17   2HH1  ARG   2          1HH2      ARG   2   0.752  -7.749   2.470
   18   1HH2  ARG   2          2HH1      ARG   2  -1.540  -8.348  -0.350
   19   2HH2  ARG   2          1HH1      ARG   2  -1.305  -8.605   1.333
   20    H    GLU   4           HN       GLU   4   2.199   3.113  -0.320
   21    HA   GLU   4           HA       GLU   4   4.243   2.153  -2.252
   22   1HB   GLU   4          2HB       GLU   4   4.202   0.587  -0.441
   23   2HB   GLU   4          1HB       GLU   4   5.685   1.526  -0.382
   24   1HG   GLU   4          2HG       GLU   4   4.780   2.823   1.589
   25   2HG   GLU   4          1HG       GLU   4   3.302   1.854   1.524
   26   1HM   MDH   5          1HM       MDH   5   5.151  -0.200   5.405
   27   2HM   MDH   5          2HM       MDH   5   6.520  -0.340   4.273
   28   3HM   MDH   5          3HM       MDH   5   5.020  -1.279   3.989
   29    HB   MDH   5           HB       MDH   5   3.317   3.579   4.881
   30   1HG   MDH   5          1HG       MDH   5   6.200   3.140   3.840
   31   2HG   MDH   5          2HG       MDH   5   5.711   4.143   5.221
   32   3HG   MDH   5          3HG       MDH   5   5.192   4.577   3.571
   33   1HN3  MFD   3          1HN3      MFD   3   0.858   0.143  -0.530
   34    H2   MFD   3           H2       MFD   3   0.051   2.616  -0.791
   35    H3   MFD   3           H3       MFD   3  -0.404   0.669  -3.098
   36   1HM2  MFD   3          1HM2      MFD   3  -1.477   3.551  -2.491
   37   2HM2  MFD   3          2HM2      MFD   3   0.105   4.365  -2.576
   38   3HM2  MFD   3          3HM2      MFD   3  -0.337   3.143  -3.800
   39    H7   MFD   3           H7       MFD   3  -4.778  -0.987  -3.008
   40    H5   MFD   3           H5       MFD   3  -2.827   0.448  -3.352
   41    H4   MFD   3           H4       MFD   3  -1.995   1.145  -0.492
   42   1H'   MFD   3          1H'       MFD   3  -4.129  -2.215  -0.665
   43   2H'   MFD   3          2H'       MFD   3  -5.237  -1.961   0.673
   44    H9   MFD   3           H9       MFD   3  -6.036  -3.016  -2.091
   45    H8   MFD   3           H8       MFD   3  -6.720  -0.393  -0.685
   46    H4'  MFD   3           H4'      MFD   3  -4.294  -7.786   1.143
   47    H3'  MFD   3           H3'      MFD   3  -3.459  -6.915  -1.039
   48    H2'  MFD   3           H2'      MFD   3  -3.812  -4.548  -1.641
   49    H6'  MFD   3           H6'      MFD   3  -5.834  -3.884   2.084
   50    H5'  MFD   3           H5'      MFD   3  -5.481  -6.248   2.704
   51   1HM9  MFD   3          1HM9      MFD   3  -7.610  -4.789  -1.414
   52   2HM9  MFD   3          2HM9      MFD   3  -9.084  -4.082  -0.683
   53   3HM9  MFD   3          3HM9      MFD   3  -8.510  -3.499  -2.275
   54   1HM8  MFD   3          1HM8      MFD   3  -7.625   0.441  -2.866
   55   2HM8  MFD   3          2HM8      MFD   3  -8.560  -0.927  -2.241
   56   3HM8  MFD   3          3HM8      MFD   3  -7.416  -1.176  -3.580
   57   1HM6  MFD   3          1HM6      MFD   3  -4.063   2.202  -0.216
   58   2HM6  MFD   3          2HM6      MFD   3  -4.752   0.715   0.480
   59   3HM6  MFD   3          3HM6      MFD   3  -5.751   1.772  -0.548
  Start of MODEL    7
    1    HN   2AS   1           HN       2AS   1   2.497   0.087   2.574
    2    HB   2AS   1           HB       2AS   1  -0.358  -2.211   2.830
    3    HA   2AS   1           HA       2AS   1   0.575  -0.643   4.694
    4   1HBB  2AS   1          1HBB      2AS   1   0.729  -3.186   4.768
    5   2HBB  2AS   1          2HBB      2AS   1   2.346  -2.969   4.052
    6   3HBB  2AS   1          3HBB      2AS   1   1.171  -4.076   3.286
    7    H    ARG   2           HN       ARG   2  -0.385  -2.367   0.578
    8    HA   ARG   2           HA       ARG   2   2.138  -1.933  -0.893
    9   1HB   ARG   2          2HB       ARG   2   0.160  -4.242  -1.327
   10   2HB   ARG   2          1HB       ARG   2   1.421  -3.760  -2.483
   11   1HG   ARG   2          1HG       ARG   2   3.200  -4.252  -0.804
   12   2HG   ARG   2          2HG       ARG   2   1.995  -4.738   0.387
   13   1HD   ARG   2          1HD       ARG   2   2.469  -6.133  -2.318
   14   2HD   ARG   2          2HD       ARG   2   3.100  -6.696  -0.775
   15    HE   ARG   2           HE       ARG   2   0.353  -7.108  -1.781
   16   1HH1  ARG   2          2HH2      ARG   2   2.273  -6.966   1.352
   17   2HH1  ARG   2          1HH2      ARG   2   1.110  -7.905   2.201
   18   1HH2  ARG   2          2HH1      ARG   2  -1.204  -8.371  -0.627
   19   2HH2  ARG   2          1HH1      ARG   2  -0.941  -8.734   1.032
   20    H    GLU   4           HN       GLU   4   2.221   3.084  -0.352
   21    HA   GLU   4           HA       GLU   4   4.232   2.012  -2.262
   22   1HB   GLU   4          2HB       GLU   4   4.211   0.522  -0.393
   23   2HB   GLU   4          1HB       GLU   4   5.693   1.466  -0.379
   24   1HG   GLU   4          2HG       GLU   4   4.797   2.828   1.558
   25   2HG   GLU   4          1HG       GLU   4   3.316   1.857   1.528
   26   1HM   MDH   5          1HM       MDH   5   5.145  -0.108   5.459
   27   2HM   MDH   5          2HM       MDH   5   6.519  -0.262   4.335
   28   3HM   MDH   5          3HM       MDH   5   5.028  -1.223   4.070
   29    HB   MDH   5           HB       MDH   5   3.227   3.611   4.839
   30   1HG   MDH   5          1HG       MDH   5   6.130   3.220   3.833
   31   2HG   MDH   5          2HG       MDH   5   5.604   4.239   5.188
   32   3HG   MDH   5          3HG       MDH   5   5.092   4.628   3.524
   33   1HN3  MFD   3          1HN3      MFD   3   0.739   0.184  -0.465
   34    H2   MFD   3           H2       MFD   3   0.075   2.655  -0.797
   35    H3   MFD   3           H3       MFD   3  -0.455   0.685  -3.073
   36   1HM2  MFD   3          1HM2      MFD   3  -1.430   3.628  -2.500
   37   2HM2  MFD   3          2HM2      MFD   3   0.185   4.369  -2.610
   38   3HM2  MFD   3          3HM2      MFD   3  -0.321   3.151  -3.812
   39    H7   MFD   3           H7       MFD   3  -5.097   1.547  -3.737
   40    H5   MFD   3           H5       MFD   3  -2.873   0.707  -3.406
   41    H4   MFD   3           H4       MFD   3  -2.063   1.296  -0.511
   42   1H'   MFD   3          1H'       MFD   3  -7.400   3.935  -1.616
   43   2H'   MFD   3          2H'       MFD   3  -5.714   3.881  -2.083
   44    H9   MFD   3           H9       MFD   3  -8.157   2.951  -3.691
   45    H8   MFD   3           H8       MFD   3  -7.326   0.700  -3.239
   46    H4'  MFD   3           H4'      MFD   3  -7.393   8.945  -4.695
   47    H3'  MFD   3           H3'      MFD   3  -5.112   7.958  -4.490
   48    H2'  MFD   3           H2'      MFD   3  -4.817   5.721  -3.483
   49    H6'  MFD   3           H6'      MFD   3  -9.051   5.433  -2.857
   50    H5'  MFD   3           H5'      MFD   3  -9.359   7.650  -3.887
   51   1HM9  MFD   3          1HM9      MFD   3  -8.008   2.761  -6.024
   52   2HM9  MFD   3          2HM9      MFD   3  -6.346   2.650  -6.674
   53   3HM9  MFD   3          3HM9      MFD   3  -6.995   1.324  -5.665
   54   1HM8  MFD   3          1HM8      MFD   3  -7.617   0.374  -0.986
   55   2HM8  MFD   3          2HM8      MFD   3  -8.728   1.627  -1.533
   56   3HM8  MFD   3          3HM8      MFD   3  -7.320   2.060  -0.540
   57   1HM6  MFD   3          1HM6      MFD   3  -3.946   0.669   0.298
   58   2HM6  MFD   3          2HM6      MFD   3  -5.588   0.197  -0.172
   59   3HM6  MFD   3          3HM6      MFD   3  -5.169   1.924   0.010
  Start of MODEL    8
    1    HN   2AS   1           HN       2AS   1   2.562   0.067   2.584
    2    HB   2AS   1           HB       2AS   1  -0.417  -2.109   2.809
    3    HA   2AS   1           HA       2AS   1   0.551  -0.580   4.652
    4   1HBB  2AS   1          1HBB      2AS   1   0.640  -3.125   4.745
    5   2HBB  2AS   1          2HBB      2AS   1   2.259  -2.988   4.014
    6   3HBB  2AS   1          3HBB      2AS   1   1.025  -4.041   3.263
    7    H    ARG   2           HN       ARG   2  -0.458  -2.384   0.579
    8    HA   ARG   2           HA       ARG   2   2.068  -2.097  -0.929
    9   1HB   ARG   2          2HB       ARG   2  -0.056  -4.281  -1.332
   10   2HB   ARG   2          1HB       ARG   2   1.237  -3.881  -2.484
   11   1HG   ARG   2          1HG       ARG   2   2.969  -4.514  -0.759
   12   2HG   ARG   2          2HG       ARG   2   1.687  -4.910   0.388
   13   1HD   ARG   2          1HD       ARG   2   2.518  -6.980  -0.611
   14   2HD   ARG   2          2HD       ARG   2   0.850  -6.717  -1.140
   15    HE   ARG   2           HE       ARG   2   2.691  -5.703  -3.175
   16   1HH1  ARG   2          2HH2      ARG   2   1.427  -8.908  -1.900
   17   2HH1  ARG   2          1HH2      ARG   2   1.694  -9.705  -3.399
   18   1HH2  ARG   2          2HH1      ARG   2   3.049  -6.782  -5.191
   19   2HH2  ARG   2          1HH1      ARG   2   2.654  -8.448  -5.344
   20    H    GLU   4           HN       GLU   4   2.202   3.090  -0.308
   21    HA   GLU   4           HA       GLU   4   4.252   2.122  -2.231
   22   1HB   GLU   4          2HB       GLU   4   4.261   0.588  -0.395
   23   2HB   GLU   4          1HB       GLU   4   5.719   1.567  -0.354
   24   1HG   GLU   4          2HG       GLU   4   4.787   2.864   1.607
   25   2HG   GLU   4          1HG       GLU   4   3.329   1.865   1.551
   26   1HM   MDH   5          1HM       MDH   5   5.189  -0.137   5.449
   27   2HM   MDH   5          2HM       MDH   5   6.573  -0.244   4.332
   28   3HM   MDH   5          3HM       MDH   5   5.103  -1.227   4.038
   29    HB   MDH   5           HB       MDH   5   3.304   3.594   4.928
   30   1HG   MDH   5          1HG       MDH   5   6.200   3.191   3.908
   31   2HG   MDH   5          2HG       MDH   5   5.698   4.152   5.312
   32   3HG   MDH   5          3HG       MDH   5   5.189   4.632   3.672
   33   1HN3  MFD   3          1HN3      MFD   3   0.765   0.110  -0.505
   34    H2   MFD   3           H2       MFD   3   0.067   2.577  -0.761
   35    H3   MFD   3           H3       MFD   3  -0.399   0.675  -3.109
   36   1HM2  MFD   3          1HM2      MFD   3  -1.432   3.590  -2.447
   37   2HM2  MFD   3          2HM2      MFD   3   0.173   4.356  -2.514
   38   3HM2  MFD   3          3HM2      MFD   3  -0.303   3.172  -3.763
   39    H7   MFD   3           H7       MFD   3  -4.997   1.788  -3.790
   40    H5   MFD   3           H5       MFD   3  -2.817   0.711  -3.499
   41    H4   MFD   3           H4       MFD   3  -2.071   1.200  -0.567
   42   1H'   MFD   3          1H'       MFD   3  -5.076   3.927  -2.539
   43   2H'   MFD   3          2H'       MFD   3  -6.338   3.936  -1.340
   44    H9   MFD   3           H9       MFD   3  -7.925   3.503  -3.447
   45    H8   MFD   3           H8       MFD   3  -7.239   1.061  -3.422
   46    H4'  MFD   3           H4'      MFD   3  -7.170   9.405  -3.400
   47    H3'  MFD   3           H3'      MFD   3  -5.057   8.367  -4.219
   48    H2'  MFD   3           H2'      MFD   3  -4.588   5.986  -3.763
   49    H6'  MFD   3           H6'      MFD   3  -8.315   5.641  -1.667
   50    H5'  MFD   3           H5'      MFD   3  -8.797   8.021  -2.115
   51   1HM9  MFD   3          1HM9      MFD   3  -8.110   3.423  -5.785
   52   2HM9  MFD   3          2HM9      MFD   3  -6.574   3.179  -6.667
   53   3HM9  MFD   3          3HM9      MFD   3  -7.259   1.847  -5.692
   54   1HM8  MFD   3          1HM8      MFD   3  -7.620   0.522  -1.173
   55   2HM8  MFD   3          2HM8      MFD   3  -8.640   1.890  -1.610
   56   3HM8  MFD   3          3HM8      MFD   3  -7.224   2.138  -0.574
   57   1HM6  MFD   3          1HM6      MFD   3  -3.978   0.385   0.143
   58   2HM6  MFD   3          2HM6      MFD   3  -5.635   0.069  -0.394
   59   3HM6  MFD   3          3HM6      MFD   3  -5.119   1.736  -0.015
  Start of MODEL    9
    1    HN   2AS   1           HN       2AS   1   2.402   0.146   2.496
    2    HB   2AS   1           HB       2AS   1  -0.309  -2.313   2.865
    3    HA   2AS   1           HA       2AS   1   0.550  -0.631   4.665
    4   1HBB  2AS   1          1HBB      2AS   1   0.840  -3.105   4.855
    5   2HBB  2AS   1          2HBB      2AS   1   2.439  -2.843   4.115
    6   3HBB  2AS   1          3HBB      2AS   1   1.326  -4.062   3.434
    7    H    ARG   2           HN       ARG   2  -0.352  -2.417   0.589
    8    HA   ARG   2           HA       ARG   2   2.159  -1.938  -0.878
    9   1HB   ARG   2          2HB       ARG   2   0.163  -4.209  -1.429
   10   2HB   ARG   2          1HB       ARG   2   1.426  -3.652  -2.543
   11   1HG   ARG   2          1HG       ARG   2   2.439  -5.537  -1.640
   12   2HG   ARG   2          2HG       ARG   2   3.164  -4.232  -0.716
   13   1HD   ARG   2          1HD       ARG   2   2.694  -6.089   0.759
   14   2HD   ARG   2          2HD       ARG   2   1.603  -4.802   1.232
   15    HE   ARG   2           HE       ARG   2   0.817  -7.343  -0.238
   16   1HH1  ARG   2          2HH2      ARG   2  -0.384  -4.440   1.680
   17   2HH1  ARG   2          1HH2      ARG   2  -1.969  -5.091   1.808
   18   1HH2  ARG   2          2HH1      ARG   2  -1.310  -8.196  -0.053
   19   2HH2  ARG   2          1HH1      ARG   2  -2.514  -7.304   0.789
   20    H    GLU   4           HN       GLU   4   2.290   3.192  -0.398
   21    HA   GLU   4           HA       GLU   4   4.259   2.031  -2.296
   22   1HB   GLU   4          2HB       GLU   4   4.185   0.529  -0.430
   23   2HB   GLU   4          1HB       GLU   4   5.696   1.423  -0.405
   24   1HG   GLU   4          2HG       GLU   4   4.837   2.811   1.526
   25   2HG   GLU   4          1HG       GLU   4   3.325   1.889   1.489
   26   1HM   MDH   5          1HM       MDH   5   5.031  -0.153   5.420
   27   2HM   MDH   5          2HM       MDH   5   6.422  -0.333   4.322
   28   3HM   MDH   5          3HM       MDH   5   4.912  -1.253   4.019
   29    HB   MDH   5           HB       MDH   5   3.178   3.615   4.750
   30   1HG   MDH   5          1HG       MDH   5   6.093   3.199   3.794
   31   2HG   MDH   5          2HG       MDH   5   5.545   4.248   5.116
   32   3HG   MDH   5          3HG       MDH   5   5.065   4.602   3.436
   33   1HN3  MFD   3          1HN3      MFD   3   0.759   0.178  -0.380
   34    H2   MFD   3           H2       MFD   3   0.135   2.698  -0.743
   35    H3   MFD   3           H3       MFD   3  -0.503   0.702  -2.964
   36   1HM2  MFD   3          1HM2      MFD   3  -1.392   3.646  -2.453
   37   2HM2  MFD   3          2HM2      MFD   3   0.229   4.370  -2.599
   38   3HM2  MFD   3          3HM2      MFD   3  -0.300   3.126  -3.765
   39    H7   MFD   3           H7       MFD   3  -5.226   0.315  -3.308
   40    H5   MFD   3           H5       MFD   3  -2.924   0.663  -3.163
   41    H4   MFD   3           H4       MFD   3  -1.981   1.375  -0.341
   42   1H'   MFD   3          1H'       MFD   3  -7.997   3.008  -2.543
   43   2H'   MFD   3          2H'       MFD   3  -6.337   3.002  -3.098
   44    H9   MFD   3           H9       MFD   3  -8.526   0.913  -3.589
   45    H8   MFD   3           H8       MFD   3  -7.187  -0.496  -2.107
   46    H4'  MFD   3           H4'      MFD   3  -8.982   5.359  -7.850
   47    H3'  MFD   3           H3'      MFD   3  -6.553   5.109  -7.349
   48    H2'  MFD   3           H2'      MFD   3  -5.825   3.907  -5.319
   49    H6'  MFD   3           H6'      MFD   3  -9.919   3.192  -4.257
   50    H5'  MFD   3           H5'      MFD   3 -10.662   4.389  -6.285
   51   1HM9  MFD   3          1HM9      MFD   3  -8.387  -0.544  -5.417
   52   2HM9  MFD   3          2HM9      MFD   3  -6.759  -0.712  -6.137
   53   3HM9  MFD   3          3HM9      MFD   3  -7.064  -1.311  -4.480
   54   1HM8  MFD   3          1HM8      MFD   3  -7.323   0.490  -0.020
   55   2HM8  MFD   3          2HM8      MFD   3  -8.730   0.930  -0.990
   56   3HM8  MFD   3          3HM8      MFD   3  -7.476   2.137  -0.647
   57   1HM6  MFD   3          1HM6      MFD   3  -3.832   2.186   0.283
   58   2HM6  MFD   3          2HM6      MFD   3  -5.204   1.072   0.504
   59   3HM6  MFD   3          3HM6      MFD   3  -5.407   2.612  -0.379
  Start of MODEL   10
    1    HN   2AS   1           HN       2AS   1   2.466   0.100   2.556
    2    HB   2AS   1           HB       2AS   1  -0.343  -2.245   2.847
    3    HA   2AS   1           HA       2AS   1   0.572  -0.643   4.697
    4   1HBB  2AS   1          1HBB      2AS   1   0.761  -3.179   4.797
    5   2HBB  2AS   1          2HBB      2AS   1   2.374  -2.941   4.079
    6   3HBB  2AS   1          3HBB      2AS   1   1.219  -4.078   3.326
    7    H    ARG   2           HN       ARG   2  -0.374  -2.361   0.588
    8    HA   ARG   2           HA       ARG   2   2.152  -1.930  -0.877
    9   1HB   ARG   2          2HB       ARG   2   0.166  -4.229  -1.330
   10   2HB   ARG   2          1HB       ARG   2   1.443  -3.749  -2.471
   11   1HG   ARG   2          1HG       ARG   2   3.196  -4.284  -0.758
   12   2HG   ARG   2          2HG       ARG   2   1.945  -4.761   0.397
   13   1HD   ARG   2          1HD       ARG   2   1.200  -6.594  -1.190
   14   2HD   ARG   2          2HD       ARG   2   2.463  -6.108  -2.318
   15    HE   ARG   2           HE       ARG   2   4.073  -7.277  -1.000
   16   1HH1  ARG   2          2HH2      ARG   2   1.048  -6.961   1.066
   17   2HH1  ARG   2          1HH2      ARG   2   1.662  -8.021   2.271
   18   1HH2  ARG   2          2HH1      ARG   2   4.889  -8.704   0.629
   19   2HH2  ARG   2          1HH1      ARG   2   3.929  -9.049   2.012
   20    H    GLU   4           HN       GLU   4   2.233   3.111  -0.363
   21    HA   GLU   4           HA       GLU   4   4.237   2.029  -2.274
   22   1HB   GLU   4          2HB       GLU   4   4.190   0.526  -0.413
   23   2HB   GLU   4          1HB       GLU   4   5.685   1.447  -0.390
   24   1HG   GLU   4          2HG       GLU   4   4.803   2.815   1.549
   25   2HG   GLU   4          1HG       GLU   4   3.312   1.861   1.513
   26   1HM   MDH   5          1HM       MDH   5   5.095  -0.145   5.437
   27   2HM   MDH   5          2HM       MDH   5   6.479  -0.306   4.326
   28   3HM   MDH   5          3HM       MDH   5   4.980  -1.246   4.037
   29    HB   MDH   5           HB       MDH   5   3.228   3.610   4.813
   30   1HG   MDH   5          1HG       MDH   5   6.127   3.199   3.803
   31   2HG   MDH   5          2HG       MDH   5   5.613   4.218   5.162
   32   3HG   MDH   5          3HG       MDH   5   5.098   4.615   3.501
   33   1HN3  MFD   3          1HN3      MFD   3   0.757   0.191  -0.449
   34    H2   MFD   3           H2       MFD   3   0.084   2.668  -0.790
   35    H3   MFD   3           H3       MFD   3  -0.454   0.686  -3.052
   36   1HM2  MFD   3          1HM2      MFD   3  -1.429   3.628  -2.493
   37   2HM2  MFD   3          2HM2      MFD   3   0.184   4.372  -2.616
   38   3HM2  MFD   3          3HM2      MFD   3  -0.325   3.144  -3.807
   39    H7   MFD   3           H7       MFD   3  -5.050   1.299  -3.678
   40    H5   MFD   3           H5       MFD   3  -2.870   0.663  -3.360
   41    H4   MFD   3           H4       MFD   3  -2.048   1.315  -0.483
   42   1H'   MFD   3          1H'       MFD   3  -8.005   2.975  -1.160
   43   2H'   MFD   3          2H'       MFD   3  -6.702   2.253  -0.308
   44    H9   MFD   3           H9       MFD   3  -7.192   0.035  -1.423
   45    H8   MFD   3           H8       MFD   3  -6.933   2.530  -2.991
   46    H4'  MFD   3           H4'      MFD   3 -11.010   1.023   3.554
   47    H3'  MFD   3           H3'      MFD   3 -11.771   2.486   1.684
   48    H2'  MFD   3           H2'      MFD   3 -10.269   2.946  -0.218
   49    H6'  MFD   3           H6'      MFD   3  -7.230   0.506   1.579
   50    H5'  MFD   3           H5'      MFD   3  -8.722   0.038   3.483
   51   1HM9  MFD   3          1HM9      MFD   3  -9.509  -0.852  -0.720
   52   2HM9  MFD   3          2HM9      MFD   3 -10.559  -0.736  -2.164
   53   3HM9  MFD   3          3HM9      MFD   3  -8.924  -1.449  -2.306
   54   1HM8  MFD   3          1HM8      MFD   3  -6.617   1.194  -5.100
   55   2HM8  MFD   3          2HM8      MFD   3  -8.279   0.985  -4.549
   56   3HM8  MFD   3          3HM8      MFD   3  -7.088  -0.300  -4.247
   57   1HM6  MFD   3          1HM6      MFD   3  -3.908   0.242   0.210
   58   2HM6  MFD   3          2HM6      MFD   3  -5.641   0.322  -0.074
   59   3HM6  MFD   3          3HM6      MFD   3  -4.726   1.826   0.233
  Start of MODEL   11
    1    HN   2AS   1           HN       2AS   1   2.478   0.094   2.558
    2    HB   2AS   1           HB       2AS   1  -0.355  -2.229   2.836
    3    HA   2AS   1           HA       2AS   1   0.570  -0.642   4.690
    4   1HBB  2AS   1          1HBB      2AS   1   0.730  -3.178   4.786
    5   2HBB  2AS   1          2HBB      2AS   1   2.350  -2.953   4.078
    6   3HBB  2AS   1          3HBB      2AS   1   1.189  -4.078   3.315
    7    H    ARG   2           HN       ARG   2  -0.381  -2.365   0.585
    8    HA   ARG   2           HA       ARG   2   2.144  -1.937  -0.886
    9   1HB   ARG   2          2HB       ARG   2   0.151  -4.230  -1.332
   10   2HB   ARG   2          1HB       ARG   2   1.424  -3.758  -2.480
   11   1HG   ARG   2          1HG       ARG   2   3.189  -4.280  -0.800
   12   2HG   ARG   2          2HG       ARG   2   1.976  -4.738   0.393
   13   1HD   ARG   2          1HD       ARG   2   2.451  -6.158  -2.297
   14   2HD   ARG   2          2HD       ARG   2   3.030  -6.731  -0.736
   15    HE   ARG   2           HE       ARG   2   0.311  -7.095  -1.815
   16   1HH1  ARG   2          2HH2      ARG   2   2.102  -6.907   1.390
   17   2HH1  ARG   2          1HH2      ARG   2   0.877  -7.784   2.217
   18   1HH2  ARG   2          2HH1      ARG   2  -1.329  -8.273  -0.691
   19   2HH2  ARG   2          1HH1      ARG   2  -1.147  -8.590   0.988
   20    H    GLU   4           HN       GLU   4   2.234   3.107  -0.362
   21    HA   GLU   4           HA       GLU   4   4.239   2.021  -2.270
   22   1HB   GLU   4          2HB       GLU   4   4.206   0.526  -0.404
   23   2HB   GLU   4          1HB       GLU   4   5.693   1.460  -0.383
   24   1HG   GLU   4          2HG       GLU   4   4.800   2.824   1.553
   25   2HG   GLU   4          1HG       GLU   4   3.316   1.860   1.518
   26   1HM   MDH   5          1HM       MDH   5   5.130  -0.109   5.452
   27   2HM   MDH   5          2HM       MDH   5   6.503  -0.273   4.330
   28   3HM   MDH   5          3HM       MDH   5   5.008  -1.226   4.065
   29    HB   MDH   5           HB       MDH   5   3.213   3.610   4.821
   30   1HG   MDH   5          1HG       MDH   5   6.120   3.220   3.828
   31   2HG   MDH   5          2HG       MDH   5   5.586   4.243   5.176
   32   3HG   MDH   5          3HG       MDH   5   5.083   4.626   3.509
   33   1HN3  MFD   3          1HN3      MFD   3   0.741   0.187  -0.448
   34    H2   MFD   3           H2       MFD   3   0.086   2.666  -0.791
   35    H3   MFD   3           H3       MFD   3  -0.465   0.687  -3.054
   36   1HM2  MFD   3          1HM2      MFD   3  -1.420   3.635  -2.498
   37   2HM2  MFD   3          2HM2      MFD   3   0.198   4.370  -2.613
   38   3HM2  MFD   3          3HM2      MFD   3  -0.314   3.147  -3.809
   39    H7   MFD   3           H7       MFD   3  -5.058   1.778  -3.661
   40    H5   MFD   3           H5       MFD   3  -2.892   0.717  -3.364
   41    H4   MFD   3           H4       MFD   3  -2.050   1.329  -0.484
   42   1H'   MFD   3          1H'       MFD   3  -5.038   3.986  -2.534
   43   2H'   MFD   3          2H'       MFD   3  -6.279   4.139  -1.324
   44    H9   MFD   3           H9       MFD   3  -7.923   3.602  -3.352
   45    H8   MFD   3           H8       MFD   3  -7.306   1.143  -3.174
   46    H4'  MFD   3           H4'      MFD   3  -6.880   9.467  -3.806
   47    H3'  MFD   3           H3'      MFD   3  -8.590   8.251  -2.461
   48    H2'  MFD   3           H2'      MFD   3  -8.218   5.894  -1.825
   49    H6'  MFD   3           H6'      MFD   3  -4.438   5.929  -3.855
   50    H5'  MFD   3           H5'      MFD   3  -4.797   8.285  -4.496
   51   1HM9  MFD   3          1HM9      MFD   3  -8.175   3.357  -5.680
   52   2HM9  MFD   3          2HM9      MFD   3  -6.671   2.997  -6.576
   53   3HM9  MFD   3          3HM9      MFD   3  -7.368   1.768  -5.483
   54   1HM8  MFD   3          1HM8      MFD   3  -7.625   0.776  -0.883
   55   2HM8  MFD   3          2HM8      MFD   3  -8.626   2.136  -1.385
   56   3HM8  MFD   3          3HM8      MFD   3  -7.172   2.419  -0.413
   57   1HM6  MFD   3          1HM6      MFD   3  -3.952   0.635   0.332
   58   2HM6  MFD   3          2HM6      MFD   3  -5.633   0.327  -0.133
   59   3HM6  MFD   3          3HM6      MFD   3  -5.063   2.001   0.111
  Start of MODEL   12
    1    HN   2AS   1           HN       2AS   1   2.428   0.135   2.518
    2    HB   2AS   1           HB       2AS   1  -0.316  -2.290   2.887
    3    HA   2AS   1           HA       2AS   1   0.583  -0.657   4.691
    4   1HBB  2AS   1          1HBB      2AS   1   0.849  -3.171   4.819
    5   2HBB  2AS   1          2HBB      2AS   1   2.442  -2.900   4.068
    6   3HBB  2AS   1          3HBB      2AS   1   1.305  -4.077   3.351
    7    H    ARG   2           HN       ARG   2  -0.424  -2.319   0.639
    8    HA   ARG   2           HA       ARG   2   2.082  -2.132  -0.916
    9   1HB   ARG   2          2HB       ARG   2  -0.151  -4.216  -1.283
   10   2HB   ARG   2          1HB       ARG   2   1.146  -3.887  -2.450
   11   1HG   ARG   2          1HG       ARG   2   2.864  -4.633  -0.781
   12   2HG   ARG   2          2HG       ARG   2   1.604  -4.909   0.423
   13   1HD   ARG   2          1HD       ARG   2   2.246  -7.054  -0.564
   14   2HD   ARG   2          2HD       ARG   2   0.574  -6.680  -1.008
   15    HE   ARG   2           HE       ARG   2   2.306  -5.836  -3.185
   16   1HH1  ARG   2          2HH2      ARG   2   1.098  -8.968  -1.691
   17   2HH1  ARG   2          1HH2      ARG   2   1.262  -9.832  -3.168
   18   1HH2  ARG   2          2HH1      ARG   2   2.524  -7.010  -5.172
   19   2HH2  ARG   2          1HH1      ARG   2   2.105  -8.676  -5.222
   20    H    GLU   4           HN       GLU   4   2.276   3.189  -0.369
   21    HA   GLU   4           HA       GLU   4   4.251   2.060  -2.280
   22   1HB   GLU   4          2HB       GLU   4   4.180   0.557  -0.418
   23   2HB   GLU   4          1HB       GLU   4   5.690   1.451  -0.399
   24   1HG   GLU   4          2HG       GLU   4   4.833   2.838   1.542
   25   2HG   GLU   4          1HG       GLU   4   3.328   1.902   1.509
   26   1HM   MDH   5          1HM       MDH   5   5.150  -0.092   5.438
   27   2HM   MDH   5          2HM       MDH   5   6.471  -0.325   4.269
   28   3HM   MDH   5          3HM       MDH   5   4.932  -1.223   4.073
   29    HB   MDH   5           HB       MDH   5   3.172   3.599   4.798
   30   1HG   MDH   5          1HG       MDH   5   6.081   3.240   3.801
   31   2HG   MDH   5          2HG       MDH   5   5.540   4.259   5.149
   32   3HG   MDH   5          3HG       MDH   5   5.028   4.635   3.484
   33   1HN3  MFD   3          1HN3      MFD   3   0.870   0.137  -0.477
   34    H2   MFD   3           H2       MFD   3   0.090   2.679  -0.771
   35    H3   MFD   3           H3       MFD   3  -0.469   0.694  -3.015
   36   1HM2  MFD   3          1HM2      MFD   3  -1.457   3.567  -2.487
   37   2HM2  MFD   3          2HM2      MFD   3   0.125   4.378  -2.602
   38   3HM2  MFD   3          3HM2      MFD   3  -0.323   3.124  -3.790
   39    H7   MFD   3           H7       MFD   3  -4.337  -1.498  -1.935
   40    H5   MFD   3           H5       MFD   3  -2.909   0.333  -3.070
   41    H4   MFD   3           H4       MFD   3  -1.912   1.258  -0.335
   42   1H'   MFD   3          1H'       MFD   3  -4.318  -1.232   2.023
   43   2H'   MFD   3          2H'       MFD   3  -3.265  -1.429   0.642
   44    H9   MFD   3           H9       MFD   3  -4.743  -3.233  -0.259
   45    H8   MFD   3           H8       MFD   3  -6.219  -0.627   0.344
   46    H4'  MFD   3           H4'      MFD   3  -1.192  -5.962   3.733
   47    H3'  MFD   3           H3'      MFD   3  -2.578  -4.391   5.083
   48    H2'  MFD   3           H2'      MFD   3  -3.833  -2.580   3.974
   49    H6'  MFD   3           H6'      MFD   3  -2.350  -3.871   0.161
   50    H5'  MFD   3           H5'      MFD   3  -1.086  -5.685   1.258
   51   1HM9  MFD   3          1HM9      MFD   3  -7.455  -1.889   1.901
   52   2HM9  MFD   3          2HM9      MFD   3  -7.435  -3.491   2.691
   53   3HM9  MFD   3          3HM9      MFD   3  -6.143  -2.312   3.045
   54   1HM8  MFD   3          1HM8      MFD   3  -7.441  -0.934  -1.810
   55   2HM8  MFD   3          2HM8      MFD   3  -7.874  -2.193  -0.640
   56   3HM8  MFD   3          3HM8      MFD   3  -6.767  -2.573  -1.977
   57   1HM6  MFD   3          1HM6      MFD   3  -4.120   2.458  -0.295
   58   2HM6  MFD   3          2HM6      MFD   3  -4.644   1.165   0.805
   59   3HM6  MFD   3          3HM6      MFD   3  -5.766   1.798  -0.427
  Start of MODEL   13
    1    HN   2AS   1           HN       2AS   1   2.412   0.126   2.513
    2    HB   2AS   1           HB       2AS   1  -0.334  -2.280   2.904
    3    HA   2AS   1           HA       2AS   1   0.561  -0.613   4.698
    4   1HBB  2AS   1          1HBB      2AS   1   0.787  -3.126   4.874
    5   2HBB  2AS   1          2HBB      2AS   1   2.398  -2.858   4.161
    6   3HBB  2AS   1          3HBB      2AS   1   1.289  -4.056   3.436
    7    H    ARG   2           HN       ARG   2  -0.404  -2.294   0.639
    8    HA   ARG   2           HA       ARG   2   2.132  -2.076  -0.854
    9   1HB   ARG   2          2HB       ARG   2  -0.032  -4.223  -1.253
   10   2HB   ARG   2          1HB       ARG   2   1.287  -3.871  -2.391
   11   1HG   ARG   2          1HG       ARG   2   2.974  -4.527  -0.621
   12   2HG   ARG   2          2HG       ARG   2   1.658  -4.879   0.501
   13   1HD   ARG   2          1HD       ARG   2   2.456  -6.979  -0.457
   14   2HD   ARG   2          2HD       ARG   2   0.806  -6.678  -1.023
   15    HE   ARG   2           HE       ARG   2   2.665  -5.722  -3.047
   16   1HH1  ARG   2          2HH2      ARG   2   1.479  -8.927  -1.699
   17   2HH1  ARG   2          1HH2      ARG   2   1.801  -9.759  -3.168
   18   1HH2  ARG   2          2HH1      ARG   2   3.097  -6.849  -5.023
   19   2HH2  ARG   2          1HH1      ARG   2   2.757  -8.531  -5.132
   20    H    GLU   4           HN       GLU   4   2.250   3.197  -0.359
   21    HA   GLU   4           HA       GLU   4   4.257   2.156  -2.284
   22   1HB   GLU   4          2HB       GLU   4   4.164   0.586  -0.475
   23   2HB   GLU   4          1HB       GLU   4   5.674   1.478  -0.407
   24   1HG   GLU   4          2HG       GLU   4   4.802   2.801   1.562
   25   2HG   GLU   4          1HG       GLU   4   3.296   1.873   1.489
   26   1HM   MDH   5          1HM       MDH   5   5.106  -0.213   5.378
   27   2HM   MDH   5          2HM       MDH   5   6.433  -0.437   4.212
   28   3HM   MDH   5          3HM       MDH   5   4.882  -1.307   3.984
   29    HB   MDH   5           HB       MDH   5   3.295   3.568   4.846
   30   1HG   MDH   5          1HG       MDH   5   6.182   3.092   3.833
   31   2HG   MDH   5          2HG       MDH   5   5.685   4.112   5.198
   32   3HG   MDH   5          3HG       MDH   5   5.197   4.539   3.537
   33   1HN3  MFD   3          1HN3      MFD   3   0.887   0.160  -0.478
   34    H2   MFD   3           H2       MFD   3   0.077   2.666  -0.781
   35    H3   MFD   3           H3       MFD   3  -0.428   0.675  -3.033
   36   1HM2  MFD   3          1HM2      MFD   3  -1.470   3.552  -2.489
   37   2HM2  MFD   3          2HM2      MFD   3   0.107   4.374  -2.603
   38   3HM2  MFD   3          3HM2      MFD   3  -0.336   3.123  -3.797
   39    H7   MFD   3           H7       MFD   3  -4.231  -1.567  -2.004
   40    H5   MFD   3           H5       MFD   3  -2.864   0.317  -3.145
   41    H4   MFD   3           H4       MFD   3  -1.924   1.217  -0.380
   42   1H'   MFD   3          1H'       MFD   3  -3.099  -1.635   0.439
   43   2H'   MFD   3          2H'       MFD   3  -4.112  -1.221   1.807
   44    H9   MFD   3           H9       MFD   3  -4.674  -3.355  -0.316
   45    H8   MFD   3           H8       MFD   3  -6.146  -0.739   0.259
   46    H4'  MFD   3           H4'      MFD   3  -1.208  -5.908   3.960
   47    H3'  MFD   3           H3'      MFD   3  -2.536  -4.169   5.154
   48    H2'  MFD   3           H2'      MFD   3  -3.722  -2.423   3.879
   49    H6'  MFD   3           H6'      MFD   3  -2.285  -4.113   0.206
   50    H5'  MFD   3           H5'      MFD   3  -1.088  -5.862   1.470
   51   1HM9  MFD   3          1HM9      MFD   3  -7.391  -1.953   1.817
   52   2HM9  MFD   3          2HM9      MFD   3  -7.228  -3.457   2.766
   53   3HM9  MFD   3          3HM9      MFD   3  -6.001  -2.172   2.925
   54   1HM8  MFD   3          1HM8      MFD   3  -7.382  -1.068  -1.874
   55   2HM8  MFD   3          2HM8      MFD   3  -7.774  -2.343  -0.709
   56   3HM8  MFD   3          3HM8      MFD   3  -6.675  -2.690  -2.062
   57   1HM6  MFD   3          1HM6      MFD   3  -4.201   2.426  -0.437
   58   2HM6  MFD   3          2HM6      MFD   3  -4.711   1.142   0.681
   59   3HM6  MFD   3          3HM6      MFD   3  -5.818   1.705  -0.595
  Start of MODEL   14
    1    HN   2AS   1           HN       2AS   1   2.399   0.129   2.517
    2    HB   2AS   1           HB       2AS   1  -0.334  -2.287   2.872
    3    HA   2AS   1           HA       2AS   1   0.542  -0.614   4.692
    4   1HBB  2AS   1          1HBB      2AS   1   0.768  -3.134   4.858
    5   2HBB  2AS   1          2HBB      2AS   1   2.384  -2.863   4.160
    6   3HBB  2AS   1          3HBB      2AS   1   1.281  -4.059   3.421
    7    H    ARG   2           HN       ARG   2  -0.347  -2.343   0.598
    8    HA   ARG   2           HA       ARG   2   2.189  -1.909  -0.832
    9   1HB   ARG   2          2HB       ARG   2   0.189  -4.189  -1.340
   10   2HB   ARG   2          1HB       ARG   2   1.495  -3.735  -2.451
   11   1HG   ARG   2          1HG       ARG   2   1.928  -4.814   0.409
   12   2HG   ARG   2          2HG       ARG   2   1.929  -5.804  -1.049
   13   1HD   ARG   2          1HD       ARG   2   3.918  -4.571  -1.939
   14   2HD   ARG   2          2HD       ARG   2   3.913  -3.509  -0.536
   15    HE   ARG   2           HE       ARG   2   4.960  -5.209   0.765
   16   1HH1  ARG   2          2HH2      ARG   2   3.849  -6.782  -2.365
   17   2HH1  ARG   2          1HH2      ARG   2   4.729  -8.224  -2.047
   18   1HH2  ARG   2          2HH1      ARG   2   6.139  -7.152   1.184
   19   2HH2  ARG   2          1HH1      ARG   2   6.080  -8.442   0.049
   20    H    GLU   4           HN       GLU   4   2.261   3.175  -0.379
   21    HA   GLU   4           HA       GLU   4   4.236   2.062  -2.300
   22   1HB   GLU   4          2HB       GLU   4   4.143   0.532  -0.458
   23   2HB   GLU   4          1HB       GLU   4   5.663   1.411  -0.421
   24   1HG   GLU   4          2HG       GLU   4   4.819   2.781   1.530
   25   2HG   GLU   4          1HG       GLU   4   3.302   1.869   1.485
   26   1HM   MDH   5          1HM       MDH   5   5.045  -0.211   5.391
   27   2HM   MDH   5          2HM       MDH   5   6.414  -0.409   4.268
   28   3HM   MDH   5          3HM       MDH   5   4.884  -1.301   3.986
   29    HB   MDH   5           HB       MDH   5   3.256   3.591   4.789
   30   1HG   MDH   5          1HG       MDH   5   6.147   3.118   3.782
   31   2HG   MDH   5          2HG       MDH   5   5.645   4.164   5.125
   32   3HG   MDH   5          3HG       MDH   5   5.147   4.549   3.457
   33   1HN3  MFD   3          1HN3      MFD   3   0.826   0.201  -0.422
   34    H2   MFD   3           H2       MFD   3   0.083   2.705  -0.781
   35    H3   MFD   3           H3       MFD   3  -0.474   0.682  -2.992
   36   1HM2  MFD   3          1HM2      MFD   3  -1.463   3.592  -2.490
   37   2HM2  MFD   3          2HM2      MFD   3   0.131   4.373  -2.640
   38   3HM2  MFD   3          3HM2      MFD   3  -0.356   3.108  -3.802
   39    H7   MFD   3           H7       MFD   3  -4.755  -1.094  -2.452
   40    H5   MFD   3           H5       MFD   3  -2.893   0.408  -3.130
   41    H4   MFD   3           H4       MFD   3  -1.971   1.309  -0.359
   42   1H'   MFD   3          1H'       MFD   3  -4.091  -1.876   0.077
   43   2H'   MFD   3          2H'       MFD   3  -5.188  -1.399   1.355
   44    H9   MFD   3           H9       MFD   3  -5.894  -2.937  -1.195
   45    H8   MFD   3           H8       MFD   3  -6.720  -0.139  -0.284
   46    H4'  MFD   3           H4'      MFD   3  -4.036  -6.986   2.939
   47    H3'  MFD   3           H3'      MFD   3  -3.395  -6.586   0.563
   48    H2'  MFD   3           H2'      MFD   3  -3.845  -4.400  -0.489
   49    H6'  MFD   3           H6'      MFD   3  -5.567  -2.978   3.175
   50    H5'  MFD   3           H5'      MFD   3  -5.126  -5.160   4.237
   51   1HM9  MFD   3          1HM9      MFD   3  -8.522  -1.188   0.784
   52   2HM9  MFD   3          2HM9      MFD   3  -8.896  -2.802   1.452
   53   3HM9  MFD   3          3HM9      MFD   3  -7.444  -1.924   2.009
   54   1HM8  MFD   3          1HM8      MFD   3  -7.630   0.246  -2.567
   55   2HM8  MFD   3          2HM8      MFD   3  -8.525  -1.039  -1.739
   56   3HM8  MFD   3          3HM8      MFD   3  -7.340  -1.457  -2.996
   57   1HM6  MFD   3          1HM6      MFD   3  -4.057   2.546  -0.287
   58   2HM6  MFD   3          2HM6      MFD   3  -4.719   1.210   0.685
   59   3HM6  MFD   3          3HM6      MFD   3  -5.750   2.059  -0.494
  Start of MODEL   15
    1    HN   2AS   1           HN       2AS   1   2.356   0.140   2.482
    2    HB   2AS   1           HB       2AS   1  -0.290  -2.368   2.878
    3    HA   2AS   1           HA       2AS   1   0.548  -0.651   4.681
    4   1HBB  2AS   1          1HBB      2AS   1   0.852  -3.151   4.868
    5   2HBB  2AS   1          2HBB      2AS   1   2.454  -2.832   4.157
    6   3HBB  2AS   1          3HBB      2AS   1   1.390  -4.074   3.439
    7    H    ARG   2           HN       ARG   2  -0.323  -2.375   0.601
    8    HA   ARG   2           HA       ARG   2   2.193  -1.874  -0.840
    9   1HB   ARG   2          2HB       ARG   2   0.224  -4.172  -1.380
   10   2HB   ARG   2          1HB       ARG   2   1.505  -3.669  -2.499
   11   1HG   ARG   2          1HG       ARG   2   2.004  -4.806   0.327
   12   2HG   ARG   2          2HG       ARG   2   1.992  -5.763  -1.153
   13   1HD   ARG   2          1HD       ARG   2   3.942  -4.468  -2.052
   14   2HD   ARG   2          2HD       ARG   2   3.954  -3.455  -0.613
   15    HE   ARG   2           HE       ARG   2   5.034  -5.192   0.617
   16   1HH1  ARG   2          2HH2      ARG   2   3.938  -6.647  -2.578
   17   2HH1  ARG   2          1HH2      ARG   2   4.855  -8.080  -2.330
   18   1HH2  ARG   2          2HH1      ARG   2   6.262  -7.122   0.938
   19   2HH2  ARG   2          1HH1      ARG   2   6.226  -8.360  -0.254
   20    H    GLU   4           HN       GLU   4   2.323   3.199  -0.406
   21    HA   GLU   4           HA       GLU   4   4.233   1.969  -2.322
   22   1HB   GLU   4          2HB       GLU   4   4.120   0.505  -0.426
   23   2HB   GLU   4          1HB       GLU   4   5.667   1.334  -0.441
   24   1HG   GLU   4          2HG       GLU   4   4.892   2.794   1.480
   25   2HG   GLU   4          1HG       GLU   4   3.344   1.932   1.476
   26   1HM   MDH   5          1HM       MDH   5   4.960  -0.183   5.396
   27   2HM   MDH   5          2HM       MDH   5   6.368  -0.364   4.320
   28   3HM   MDH   5          3HM       MDH   5   4.860  -1.273   3.986
   29    HB   MDH   5           HB       MDH   5   3.157   3.611   4.719
   30   1HG   MDH   5          1HG       MDH   5   6.067   3.180   3.755
   31   2HG   MDH   5          2HG       MDH   5   5.531   4.230   5.081
   32   3HG   MDH   5          3HG       MDH   5   5.046   4.589   3.403
   33   1HN3  MFD   3          1HN3      MFD   3   0.809   0.207  -0.366
   34    H2   MFD   3           H2       MFD   3   0.134   2.736  -0.736
   35    H3   MFD   3           H3       MFD   3  -0.534   0.713  -2.916
   36   1HM2  MFD   3          1HM2      MFD   3  -1.428   3.650  -2.417
   37   2HM2  MFD   3          2HM2      MFD   3   0.181   4.388  -2.612
   38   3HM2  MFD   3          3HM2      MFD   3  -0.365   3.127  -3.750
   39    H7   MFD   3           H7       MFD   3  -4.835  -0.983  -2.154
   40    H5   MFD   3           H5       MFD   3  -2.970   0.489  -2.966
   41    H4   MFD   3           H4       MFD   3  -1.929   1.398  -0.241
   42   1H'   MFD   3          1H'       MFD   3  -4.038  -1.675   0.396
   43   2H'   MFD   3          2H'       MFD   3  -5.084  -1.078   1.673
   44    H9   MFD   3           H9       MFD   3  -5.984  -2.779  -0.712
   45    H8   MFD   3           H8       MFD   3  -6.668   0.090   0.084
   46    H4'  MFD   3           H4'      MFD   3  -4.094  -6.569   3.631
   47    H3'  MFD   3           H3'      MFD   3  -5.313  -4.698   4.737
   48    H2'  MFD   3           H2'      MFD   3  -5.699  -2.583   3.524
   49    H6'  MFD   3           H6'      MFD   3  -3.663  -4.162   0.095
   50    H5'  MFD   3           H5'      MFD   3  -3.268  -6.283   1.296
   51   1HM9  MFD   3          1HM9      MFD   3  -7.507  -4.365   0.406
   52   2HM9  MFD   3          2HM9      MFD   3  -8.961  -3.521   1.025
   53   3HM9  MFD   3          3HM9      MFD   3  -8.461  -3.304  -0.680
   54   1HM8  MFD   3          1HM8      MFD   3  -7.688   0.392  -2.177
   55   2HM8  MFD   3          2HM8      MFD   3  -8.563  -0.814  -1.221
   56   3HM8  MFD   3          3HM8      MFD   3  -7.469  -1.341  -2.521
   57   1HM6  MFD   3          1HM6      MFD   3  -3.975   2.697  -0.110
   58   2HM6  MFD   3          2HM6      MFD   3  -4.662   1.398   0.895
   59   3HM6  MFD   3          3HM6      MFD   3  -5.686   2.259  -0.280
  Start of MODEL   16
    1    HN   2AS   1           HN       2AS   1   2.473   0.110   2.548
    2    HB   2AS   1           HB       2AS   1  -0.340  -2.246   2.841
    3    HA   2AS   1           HA       2AS   1   0.582  -0.656   4.685
    4   1HBB  2AS   1          1HBB      2AS   1   0.786  -3.186   4.775
    5   2HBB  2AS   1          2HBB      2AS   1   2.391  -2.945   4.040
    6   3HBB  2AS   1          3HBB      2AS   1   1.228  -4.080   3.296
    7    H    ARG   2           HN       ARG   2  -0.394  -2.387   0.590
    8    HA   ARG   2           HA       ARG   2   2.118  -1.971  -0.908
    9   1HB   ARG   2          2HB       ARG   2   0.085  -4.227  -1.363
   10   2HB   ARG   2          1HB       ARG   2   1.366  -3.761  -2.505
   11   1HG   ARG   2          1HG       ARG   2   3.112  -4.316  -0.780
   12   2HG   ARG   2          2HG       ARG   2   1.859  -4.851   0.340
   13   1HD   ARG   2          1HD       ARG   2   2.458  -6.132  -2.400
   14   2HD   ARG   2          2HD       ARG   2   2.982  -6.746  -0.838
   15    HE   ARG   2           HE       ARG   2   0.706  -7.463  -0.318
   16   1HH1  ARG   2          2HH2      ARG   2   0.830  -6.061  -3.717
   17   2HH1  ARG   2          1HH2      ARG   2  -0.670  -6.780  -4.150
   18   1HH2  ARG   2          2HH1      ARG   2  -1.303  -8.423  -0.915
   19   2HH2  ARG   2          1HH1      ARG   2  -1.928  -8.173  -2.497
   20    H    GLU   4           HN       GLU   4   2.247   3.124  -0.370
   21    HA   GLU   4           HA       GLU   4   4.250   2.016  -2.267
   22   1HB   GLU   4          2HB       GLU   4   4.217   0.532  -0.392
   23   2HB   GLU   4          1HB       GLU   4   5.704   1.466  -0.379
   24   1HG   GLU   4          2HG       GLU   4   4.811   2.842   1.551
   25   2HG   GLU   4          1HG       GLU   4   3.328   1.876   1.521
   26   1HM   MDH   5          1HM       MDH   5   5.108  -0.109   5.454
   27   2HM   MDH   5          2HM       MDH   5   6.503  -0.245   4.355
   28   3HM   MDH   5          3HM       MDH   5   5.024  -1.213   4.054
   29    HB   MDH   5           HB       MDH   5   3.183   3.615   4.811
   30   1HG   MDH   5          1HG       MDH   5   6.098   3.248   3.833
   31   2HG   MDH   5          2HG       MDH   5   5.544   4.281   5.166
   32   3HG   MDH   5          3HG       MDH   5   5.047   4.638   3.491
   33   1HN3  MFD   3          1HN3      MFD   3   0.735   0.169  -0.440
   34    H2   MFD   3           H2       MFD   3   0.095   2.668  -0.786
   35    H3   MFD   3           H3       MFD   3  -0.475   0.690  -3.041
   36   1HM2  MFD   3          1HM2      MFD   3  -1.395   3.639  -2.509
   37   2HM2  MFD   3          2HM2      MFD   3   0.227   4.365  -2.612
   38   3HM2  MFD   3          3HM2      MFD   3  -0.279   3.141  -3.808
   39    H7   MFD   3           H7       MFD   3  -5.238   0.636  -3.549
   40    H5   MFD   3           H5       MFD   3  -2.893   0.657  -3.321
   41    H4   MFD   3           H4       MFD   3  -2.041   1.341  -0.461
   42   1H'   MFD   3          1H'       MFD   3  -6.577   2.026  -5.060
   43   2H'   MFD   3          2H'       MFD   3  -5.584   2.901  -3.846
   44    H9   MFD   3           H9       MFD   3  -7.342   2.895  -2.268
   45    H8   MFD   3           H8       MFD   3  -7.323  -0.122  -2.721
   46    H4'  MFD   3           H4'      MFD   3  -8.682   7.460  -5.855
   47    H3'  MFD   3           H3'      MFD   3  -9.273   5.352  -7.047
   48    H2'  MFD   3           H2'      MFD   3  -8.335   3.197  -6.291
   49    H6'  MFD   3           H6'      MFD   3  -6.209   5.209  -3.154
   50    H5'  MFD   3           H5'      MFD   3  -7.138   7.370  -3.900
   51   1HM9  MFD   3          1HM9      MFD   3  -9.586   3.861  -2.921
   52   2HM9  MFD   3          2HM9      MFD   3 -10.766   2.526  -3.077
   53   3HM9  MFD   3          3HM9      MFD   3  -9.754   2.655  -1.607
   54   1HM8  MFD   3          1HM8      MFD   3  -7.048  -0.304  -0.400
   55   2HM8  MFD   3          2HM8      MFD   3  -8.585   0.358  -0.931
   56   3HM8  MFD   3          3HM8      MFD   3  -7.396   1.420  -0.162
   57   1HM6  MFD   3          1HM6      MFD   3  -3.915   2.489  -0.145
   58   2HM6  MFD   3          2HM6      MFD   3  -5.092   1.209   0.342
   59   3HM6  MFD   3          3HM6      MFD   3  -5.575   2.567  -0.721
  Start of MODEL   17
    1    HN   2AS   1           HN       2AS   1   2.481   0.134   2.544
    2    HB   2AS   1           HB       2AS   1  -0.327  -2.230   2.833
    3    HA   2AS   1           HA       2AS   1   0.582  -0.644   4.668
    4   1HBB  2AS   1          1HBB      2AS   1   0.860  -3.180   4.730
    5   2HBB  2AS   1          2HBB      2AS   1   2.441  -2.912   3.956
    6   3HBB  2AS   1          3HBB      2AS   1   1.270  -4.050   3.228
    7    H    ARG   2           HN       ARG   2  -0.407  -2.464   0.595
    8    HA   ARG   2           HA       ARG   2   2.072  -2.015  -0.951
    9   1HB   ARG   2          2HB       ARG   2   0.006  -4.247  -1.406
   10   2HB   ARG   2          1HB       ARG   2   1.312  -3.826  -2.526
   11   1HG   ARG   2          1HG       ARG   2   1.740  -4.913   0.329
   12   2HG   ARG   2          2HG       ARG   2   1.715  -5.902  -1.129
   13   1HD   ARG   2          1HD       ARG   2   3.694  -4.734  -2.046
   14   2HD   ARG   2          2HD       ARG   2   3.768  -3.653  -0.660
   15    HE   ARG   2           HE       ARG   2   4.811  -6.398  -0.781
   16   1HH1  ARG   2          2HH2      ARG   2   3.584  -3.924   1.643
   17   2HH1  ARG   2          1HH2      ARG   2   4.547  -4.570   2.911
   18   1HH2  ARG   2          2HH1      ARG   2   6.101  -7.257   0.938
   19   2HH2  ARG   2          1HH1      ARG   2   6.027  -6.536   2.496
   20    H    GLU   4           HN       GLU   4   2.264   3.163  -0.363
   21    HA   GLU   4           HA       GLU   4   4.276   2.076  -2.259
   22   1HB   GLU   4          2HB       GLU   4   4.248   0.559  -0.403
   23   2HB   GLU   4          1HB       GLU   4   5.727   1.505  -0.366
   24   1HG   GLU   4          2HG       GLU   4   4.823   2.848   1.570
   25   2HG   GLU   4          1HG       GLU   4   3.337   1.891   1.521
   26   1HM   MDH   5          1HM       MDH   5   5.098  -0.128   5.450
   27   2HM   MDH   5          2HM       MDH   5   6.495  -0.268   4.353
   28   3HM   MDH   5          3HM       MDH   5   5.008  -1.221   4.042
   29    HB   MDH   5           HB       MDH   5   3.213   3.621   4.826
   30   1HG   MDH   5          1HG       MDH   5   6.125   3.230   3.850
   31   2HG   MDH   5          2HG       MDH   5   5.586   4.249   5.199
   32   3HG   MDH   5          3HG       MDH   5   5.092   4.639   3.531
   33   1HN3  MFD   3          1HN3      MFD   3   0.714   0.107  -0.432
   34    H2   MFD   3           H2       MFD   3   0.118   2.624  -0.737
   35    H3   MFD   3           H3       MFD   3  -0.488   0.694  -3.027
   36   1HM2  MFD   3          1HM2      MFD   3  -1.360   3.642  -2.447
   37   2HM2  MFD   3          2HM2      MFD   3   0.270   4.353  -2.532
   38   3HM2  MFD   3          3HM2      MFD   3  -0.245   3.155  -3.751
   39    H7   MFD   3           H7       MFD   3  -5.238   0.455  -3.472
   40    H5   MFD   3           H5       MFD   3  -2.915   0.698  -3.277
   41    H4   MFD   3           H4       MFD   3  -2.014   1.334  -0.422
   42   1H'   MFD   3          1H'       MFD   3  -5.861   2.851  -3.686
   43   2H'   MFD   3          2H'       MFD   3  -7.125   3.319  -2.569
   44    H9   MFD   3           H9       MFD   3  -8.525   1.410  -3.686
   45    H8   MFD   3           H8       MFD   3  -7.213  -0.320  -2.377
   46    H4'  MFD   3           H4'      MFD   3  -9.157   6.351  -7.157
   47    H3'  MFD   3           H3'      MFD   3 -10.594   5.165  -5.501
   48    H2'  MFD   3           H2'      MFD   3  -9.585   3.604  -3.879
   49    H6'  MFD   3           H6'      MFD   3  -5.700   4.386  -5.527
   50    H5'  MFD   3           H5'      MFD   3  -6.697   5.952  -7.152
   51   1HM9  MFD   3          1HM9      MFD   3  -6.682   1.955  -6.371
   52   2HM9  MFD   3          2HM9      MFD   3  -7.225   0.293  -6.737
   53   3HM9  MFD   3          3HM9      MFD   3  -8.403   1.491  -6.114
   54   1HM8  MFD   3          1HM8      MFD   3  -7.319   0.558  -0.187
   55   2HM8  MFD   3          2HM8      MFD   3  -8.739   1.025  -1.122
   56   3HM8  MFD   3          3HM8      MFD   3  -7.501   2.230  -0.744
   57   1HM6  MFD   3          1HM6      MFD   3  -3.859   2.240   0.141
   58   2HM6  MFD   3          2HM6      MFD   3  -5.237   1.121   0.355
   59   3HM6  MFD   3          3HM6      MFD   3  -5.428   2.655  -0.546
  Start of MODEL   18
    1    HN   2AS   1           HN       2AS   1   2.446   0.130   2.502
    2    HB   2AS   1           HB       2AS   1  -0.359  -2.239   2.903
    3    HA   2AS   1           HA       2AS   1   0.535  -0.572   4.658
    4   1HBB  2AS   1          1HBB      2AS   1   0.777  -3.090   4.864
    5   2HBB  2AS   1          2HBB      2AS   1   2.381  -2.849   4.127
    6   3HBB  2AS   1          3HBB      2AS   1   1.246  -4.036   3.425
    7    H    ARG   2           HN       ARG   2  -0.465  -2.286   0.655
    8    HA   ARG   2           HA       ARG   2   2.052  -2.213  -0.891
    9   1HB   ARG   2          2HB       ARG   2  -0.233  -4.249  -1.203
   10   2HB   ARG   2          1HB       ARG   2   1.087  -4.006  -2.366
   11   1HG   ARG   2          1HG       ARG   2   2.763  -4.732  -0.667
   12   2HG   ARG   2          2HG       ARG   2   1.492  -4.932   0.548
   13   1HD   ARG   2          1HD       ARG   2   0.388  -6.685  -0.836
   14   2HD   ARG   2          2HD       ARG   2   1.613  -6.516  -2.090
   15    HE   ARG   2           HE       ARG   2   1.905  -7.991   0.475
   16   1HH1  ARG   2          2HH2      ARG   2   3.844  -6.509  -2.274
   17   2HH1  ARG   2          1HH2      ARG   2   5.197  -7.526  -1.975
   18   1HH2  ARG   2          2HH1      ARG   2   3.733  -9.352   0.870
   19   2HH2  ARG   2          1HH1      ARG   2   5.131  -9.204  -0.119
   20    H    GLU   4           HN       GLU   4   2.253   3.229  -0.334
   21    HA   GLU   4           HA       GLU   4   4.284   2.250  -2.261
   22   1HB   GLU   4          2HB       GLU   4   4.212   0.638  -0.473
   23   2HB   GLU   4          1HB       GLU   4   5.705   1.556  -0.391
   24   1HG   GLU   4          2HG       GLU   4   4.814   2.838   1.591
   25   2HG   GLU   4          1HG       GLU   4   3.320   1.895   1.506
   26   1HM   MDH   5          1HM       MDH   5   5.094  -0.236   5.368
   27   2HM   MDH   5          2HM       MDH   5   6.489  -0.350   4.265
   28   3HM   MDH   5          3HM       MDH   5   5.002  -1.295   3.934
   29    HB   MDH   5           HB       MDH   5   3.293   3.556   4.877
   30   1HG   MDH   5          1HG       MDH   5   6.188   3.120   3.870
   31   2HG   MDH   5          2HG       MDH   5   5.677   4.114   5.249
   32   3HG   MDH   5          3HG       MDH   5   5.190   4.564   3.594
   33   1HN3  MFD   3          1HN3      MFD   3   0.911   0.093  -0.524
   34    H2   MFD   3           H2       MFD   3   0.087   2.592  -0.739
   35    H3   MFD   3           H3       MFD   3  -0.407   0.676  -3.058
   36   1HM2  MFD   3          1HM2      MFD   3  -1.448   3.541  -2.430
   37   2HM2  MFD   3          2HM2      MFD   3   0.127   4.369  -2.490
   38   3HM2  MFD   3          3HM2      MFD   3  -0.296   3.166  -3.739
   39    H7   MFD   3           H7       MFD   3  -4.335  -1.525  -2.002
   40    H5   MFD   3           H5       MFD   3  -2.871   0.294  -3.148
   41    H4   MFD   3           H4       MFD   3  -1.898   1.202  -0.398
   42   1H'   MFD   3          1H'       MFD   3  -4.289  -1.016   1.913
   43   2H'   MFD   3          2H'       MFD   3  -3.221  -1.407   0.575
   44    H9   MFD   3           H9       MFD   3  -4.834  -3.252  -0.116
   45    H8   MFD   3           H8       MFD   3  -6.218  -0.555   0.249
   46    H4'  MFD   3           H4'      MFD   3  -1.418  -5.654   4.197
   47    H3'  MFD   3           H3'      MFD   3  -1.295  -5.690   1.708
   48    H2'  MFD   3           H2'      MFD   3  -2.446  -3.951   0.387
   49    H6'  MFD   3           H6'      MFD   3  -3.855  -2.118   4.002
   50    H5'  MFD   3           H5'      MFD   3  -2.705  -3.848   5.335
   51   1HM9  MFD   3          1HM9      MFD   3  -5.439  -4.690   2.073
   52   2HM9  MFD   3          2HM9      MFD   3  -7.192  -4.389   2.267
   53   3HM9  MFD   3          3HM9      MFD   3  -6.528  -4.771   0.650
   54   1HM8  MFD   3          1HM8      MFD   3  -7.427  -0.994  -1.901
   55   2HM8  MFD   3          2HM8      MFD   3  -7.873  -2.156  -0.642
   56   3HM8  MFD   3          3HM8      MFD   3  -6.765  -2.646  -1.944
   57   1HM6  MFD   3          1HM6      MFD   3  -4.084   2.447  -0.395
   58   2HM6  MFD   3          2HM6      MFD   3  -4.631   1.164   0.706
   59   3HM6  MFD   3          3HM6      MFD   3  -5.735   1.798  -0.539
  Start of MODEL   19
    1    HN   2AS   1           HN       2AS   1   2.475   0.143   2.520
    2    HB   2AS   1           HB       2AS   1  -0.338  -2.227   2.825
    3    HA   2AS   1           HA       2AS   1   0.561  -0.620   4.638
    4   1HBB  2AS   1          1HBB      2AS   1   0.853  -3.115   4.759
    5   2HBB  2AS   1          2HBB      2AS   1   2.429  -2.895   3.959
    6   3HBB  2AS   1          3HBB      2AS   1   1.236  -4.044   3.288
    7    H    ARG   2           HN       ARG   2  -0.414  -2.483   0.590
    8    HA   ARG   2           HA       ARG   2   2.066  -2.076  -0.968
    9   1HB   ARG   2          2HB       ARG   2  -0.024  -4.292  -1.403
   10   2HB   ARG   2          1HB       ARG   2   1.163  -3.767  -2.608
   11   1HG   ARG   2          1HG       ARG   2   1.982  -5.789  -1.681
   12   2HG   ARG   2          2HG       ARG   2   3.050  -4.483  -1.190
   13   1HD   ARG   2          1HD       ARG   2   2.710  -6.173   0.605
   14   2HD   ARG   2          2HD       ARG   2   2.211  -4.578   1.127
   15    HE   ARG   2           HE       ARG   2  -0.033  -5.368   1.382
   16   1HH1  ARG   2          2HH2      ARG   2   1.791  -7.932  -0.519
   17   2HH1  ARG   2          1HH2      ARG   2   0.502  -9.061  -0.386
   18   1HH2  ARG   2          2HH1      ARG   2  -1.759  -6.893   1.553
   19   2HH2  ARG   2          1HH1      ARG   2  -1.594  -8.447   0.837
   20    H    GLU   4           HN       GLU   4   2.288   3.193  -0.364
   21    HA   GLU   4           HA       GLU   4   4.281   2.076  -2.262
   22   1HB   GLU   4          2HB       GLU   4   4.253   0.568  -0.399
   23   2HB   GLU   4          1HB       GLU   4   5.738   1.507  -0.371
   24   1HG   GLU   4          2HG       GLU   4   4.844   2.861   1.565
   25   2HG   GLU   4          1HG       GLU   4   3.352   1.910   1.520
   26   1HM   MDH   5          1HM       MDH   5   5.081  -0.124   5.447
   27   2HM   MDH   5          2HM       MDH   5   6.482  -0.268   4.357
   28   3HM   MDH   5          3HM       MDH   5   4.994  -1.216   4.037
   29    HB   MDH   5           HB       MDH   5   3.198   3.624   4.815
   30   1HG   MDH   5          1HG       MDH   5   6.116   3.238   3.853
   31   2HG   MDH   5          2HG       MDH   5   5.568   4.255   5.201
   32   3HG   MDH   5          3HG       MDH   5   5.082   4.645   3.530
   33   1HN3  MFD   3          1HN3      MFD   3   0.740   0.089  -0.417
   34    H2   MFD   3           H2       MFD   3   0.141   2.611  -0.692
   35    H3   MFD   3           H3       MFD   3  -0.476   0.703  -2.997
   36   1HM2  MFD   3          1HM2      MFD   3  -1.357   3.649  -2.374
   37   2HM2  MFD   3          2HM2      MFD   3   0.273   4.357  -2.475
   38   3HM2  MFD   3          3HM2      MFD   3  -0.261   3.170  -3.697
   39    H7   MFD   3           H7       MFD   3  -4.904   2.273  -3.318
   40    H5   MFD   3           H5       MFD   3  -2.905   0.774  -3.274
   41    H4   MFD   3           H4       MFD   3  -2.013   1.335  -0.398
   42   1H'   MFD   3          1H'       MFD   3  -5.390   4.667  -3.516
   43   2H'   MFD   3          2H'       MFD   3  -4.487   4.157  -2.051
   44    H9   MFD   3           H9       MFD   3  -6.481   3.838  -0.824
   45    H8   MFD   3           H8       MFD   3  -7.246   1.996  -3.136
   46    H4'  MFD   3           H4'      MFD   3  -5.543   9.705  -0.483
   47    H3'  MFD   3           H3'      MFD   3  -6.420   9.210  -2.763
   48    H2'  MFD   3           H2'      MFD   3  -6.367   6.902  -3.637
   49    H6'  MFD   3           H6'      MFD   3  -4.564   5.549   0.014
   50    H5'  MFD   3           H5'      MFD   3  -4.611   7.852   0.900
   51   1HM9  MFD   3          1HM9      MFD   3  -8.137   5.730  -0.627
   52   2HM9  MFD   3          2HM9      MFD   3  -9.586   5.340  -1.600
   53   3HM9  MFD   3          3HM9      MFD   3  -8.945   4.143  -0.435
   54   1HM8  MFD   3          1HM8      MFD   3  -7.570   0.352  -1.496
   55   2HM8  MFD   3          2HM8      MFD   3  -8.681   1.709  -1.438
   56   3HM8  MFD   3          3HM8      MFD   3  -7.437   1.546  -0.188
   57   1HM6  MFD   3          1HM6      MFD   3  -3.917   0.885   0.457
   58   2HM6  MFD   3          2HM6      MFD   3  -5.535   0.291  -0.039
   59   3HM6  MFD   3          3HM6      MFD   3  -5.213   2.045   0.129
  Start of MODEL   20
    1    HN   2AS   1           HN       2AS   1   2.347   0.096   2.495
    2    HB   2AS   1           HB       2AS   1  -0.233  -2.457   2.841
    3    HA   2AS   1           HA       2AS   1   0.615  -0.779   4.705
    4   1HBB  2AS   1          1HBB      2AS   1   0.935  -3.293   4.791
    5   2HBB  2AS   1          2HBB      2AS   1   2.527  -2.912   4.088
    6   3HBB  2AS   1          3HBB      2AS   1   1.486  -4.147   3.325
    7    H    ARG   2           HN       ARG   2  -0.276  -2.418   0.566
    8    HA   ARG   2           HA       ARG   2   2.198  -1.726  -0.863
    9   1HB   ARG   2          2HB       ARG   2   0.389  -4.136  -1.455
   10   2HB   ARG   2          1HB       ARG   2   1.545  -3.466  -2.619
   11   1HG   ARG   2          1HG       ARG   2   2.284  -4.698   0.109
   12   2HG   ARG   2          2HG       ARG   2   2.371  -5.537  -1.435
   13   1HD   ARG   2          1HD       ARG   2   4.082  -3.092  -0.658
   14   2HD   ARG   2          2HD       ARG   2   4.596  -4.770  -0.667
   15    HE   ARG   2           HE       ARG   2   4.534  -4.790  -3.138
   16   1HH1  ARG   2          2HH2      ARG   2   4.086  -1.388  -1.810
   17   2HH1  ARG   2          1HH2      ARG   2   4.511  -0.667  -3.311
   18   1HH2  ARG   2          2HH1      ARG   2   5.102  -3.805  -5.140
   19   2HH2  ARG   2          1HH1      ARG   2   5.111  -2.091  -5.272
   20    H    GLU   4           HN       GLU   4   2.392   3.113  -0.427
   21    HA   GLU   4           HA       GLU   4   4.182   1.684  -2.323
   22   1HB   GLU   4          2HB       GLU   4   4.078   0.418  -0.289
   23   2HB   GLU   4          1HB       GLU   4   5.660   1.161  -0.449
   24   1HG   GLU   4          2HG       GLU   4   5.039   2.826   1.370
   25   2HG   GLU   4          1HG       GLU   4   3.441   2.066   1.480
   26   1HM   MDH   5          1HM       MDH   5   4.840  -0.069   5.445
   27   2HM   MDH   5          2HM       MDH   5   6.326  -0.191   4.471
   28   3HM   MDH   5          3HM       MDH   5   4.886  -1.167   4.038
   29    HB   MDH   5           HB       MDH   5   2.937   3.671   4.559
   30   1HG   MDH   5          1HG       MDH   5   5.895   3.363   3.699
   31   2HG   MDH   5          2HG       MDH   5   5.248   4.465   4.930
   32   3HG   MDH   5          3HG       MDH   5   4.801   4.678   3.217
   33   1HN3  MFD   3          1HN3      MFD   3   0.716   0.251  -0.299
   34    H2   MFD   3           H2       MFD   3   0.191   2.789  -0.711
   35    H3   MFD   3           H3       MFD   3  -0.629   0.772  -2.849
   36   1HM2  MFD   3          1HM2      MFD   3  -1.372   3.757  -2.364
   37   2HM2  MFD   3          2HM2      MFD   3   0.266   4.411  -2.608
   38   3HM2  MFD   3          3HM2      MFD   3  -0.371   3.167  -3.717
   39    H7   MFD   3           H7       MFD   3  -5.376   0.198  -2.715
   40    H5   MFD   3           H5       MFD   3  -3.067   0.789  -2.908
   41    H4   MFD   3           H4       MFD   3  -1.945   1.523  -0.158
   42   1H'   MFD   3          1H'       MFD   3  -6.761  -2.596  -0.294
   43   2H'   MFD   3          2H'       MFD   3  -5.720  -1.250   0.042
   44    H9   MFD   3           H9       MFD   3  -7.059  -1.293  -2.194
   45    H8   MFD   3           H8       MFD   3  -7.047   1.004  -0.245
   46    H4'  MFD   3           H4'      MFD   3  -9.340  -0.890   4.696
   47    H3'  MFD   3           H3'      MFD   3 -10.058  -2.670   3.106
   48    H2'  MFD   3           H2'      MFD   3  -8.889  -2.952   0.954
   49    H6'  MFD   3           H6'      MFD   3  -6.267   0.296   1.942
   50    H5'  MFD   3           H5'      MFD   3  -7.427   0.591   4.092
   51   1HM9  MFD   3          1HM9      MFD   3  -9.167  -2.072  -2.942
   52   2HM9  MFD   3          2HM9      MFD   3 -10.557  -1.159  -2.267
   53   3HM9  MFD   3          3HM9      MFD   3  -9.272  -0.299  -3.163
   54   1HM8  MFD   3          1HM8      MFD   3  -7.345   2.700  -2.041
   55   2HM8  MFD   3          2HM8      MFD   3  -8.819   1.733  -1.829
   56   3HM8  MFD   3          3HM8      MFD   3  -7.739   1.417  -3.212
   57   1HM6  MFD   3          1HM6      MFD   3  -3.821   2.780   0.285
   58   2HM6  MFD   3          2HM6      MFD   3  -4.491   1.294   1.015
   59   3HM6  MFD   3          3HM6      MFD   3  -5.563   2.486   0.237
  Start of MODEL   21
    1    HN   2AS   1           HN       2AS   1   2.485   0.102   2.557
    2    HB   2AS   1           HB       2AS   1  -0.357  -2.219   2.836
    3    HA   2AS   1           HA       2AS   1   0.570  -0.637   4.683
    4   1HBB  2AS   1          1HBB      2AS   1   0.749  -3.175   4.774
    5   2HBB  2AS   1          2HBB      2AS   1   2.360  -2.952   4.046
    6   3HBB  2AS   1          3HBB      2AS   1   1.187  -4.072   3.296
    7    H    ARG   2           HN       ARG   2  -0.398  -2.387   0.584
    8    HA   ARG   2           HA       ARG   2   2.122  -1.978  -0.901
    9   1HB   ARG   2          2HB       ARG   2   0.094  -4.239  -1.359
   10   2HB   ARG   2          1HB       ARG   2   1.377  -3.764  -2.496
   11   1HG   ARG   2          1HG       ARG   2   3.123  -4.350  -0.771
   12   2HG   ARG   2          2HG       ARG   2   1.854  -4.819   0.360
   13   1HD   ARG   2          1HD       ARG   2   2.794  -6.826  -0.635
   14   2HD   ARG   2          2HD       ARG   2   1.129  -6.670  -1.177
   15    HE   ARG   2           HE       ARG   2   3.607  -6.342  -2.884
   16   1HH1  ARG   2          2HH2      ARG   2  -0.071  -6.420  -2.879
   17   2HH1  ARG   2          1HH2      ARG   2  -0.146  -6.579  -4.589
   18   1HH2  ARG   2          2HH1      ARG   2   3.490  -6.556  -5.177
   19   2HH2  ARG   2          1HH1      ARG   2   1.955  -6.660  -5.943
   20    H    GLU   4           HN       GLU   4   2.235   3.116  -0.358
   21    HA   GLU   4           HA       GLU   4   4.247   2.041  -2.263
   22   1HB   GLU   4          2HB       GLU   4   4.217   0.540  -0.401
   23   2HB   GLU   4          1HB       GLU   4   5.701   1.479  -0.378
   24   1HG   GLU   4          2HG       GLU   4   4.804   2.837   1.559
   25   2HG   GLU   4          1HG       GLU   4   3.322   1.870   1.523
   26   1HM   MDH   5          1HM       MDH   5   5.123  -0.122   5.448
   27   2HM   MDH   5          2HM       MDH   5   6.509  -0.265   4.338
   28   3HM   MDH   5          3HM       MDH   5   5.022  -1.225   4.048
   29    HB   MDH   5           HB       MDH   5   3.216   3.610   4.828
   30   1HG   MDH   5          1HG       MDH   5   6.122   3.227   3.830
   31   2HG   MDH   5          2HG       MDH   5   5.590   4.246   5.182
   32   3HG   MDH   5          3HG       MDH   5   5.081   4.631   3.517
   33   1HN3  MFD   3          1HN3      MFD   3   0.742   0.164  -0.449
   34    H2   MFD   3           H2       MFD   3   0.086   2.657  -0.786
   35    H3   MFD   3           H3       MFD   3  -0.460   0.684  -3.053
   36   1HM2  MFD   3          1HM2      MFD   3  -1.409   3.626  -2.503
   37   2HM2  MFD   3          2HM2      MFD   3   0.209   4.362  -2.608
   38   3HM2  MFD   3          3HM2      MFD   3  -0.294   3.139  -3.806
   39    H7   MFD   3           H7       MFD   3  -5.149   0.199  -3.563
   40    H5   MFD   3           H5       MFD   3  -2.865   0.630  -3.347
   41    H4   MFD   3           H4       MFD   3  -2.044   1.311  -0.479
   42   1H'   MFD   3          1H'       MFD   3  -7.981   2.872  -2.989
   43   2H'   MFD   3          2H'       MFD   3  -6.298   2.869  -3.470
   44    H9   MFD   3           H9       MFD   3  -8.443   0.743  -3.997
   45    H8   MFD   3           H8       MFD   3  -7.150  -0.609  -2.422
   46    H4'  MFD   3           H4'      MFD   3  -8.747   5.071  -8.397
   47    H3'  MFD   3           H3'      MFD   3  -6.339   4.809  -7.809
   48    H2'  MFD   3           H2'      MFD   3  -5.693   3.669  -5.716
   49    H6'  MFD   3           H6'      MFD   3  -9.828   3.040  -4.765
   50    H5'  MFD   3           H5'      MFD   3 -10.489   4.177  -6.855
   51   1HM9  MFD   3          1HM9      MFD   3  -8.205  -0.777  -5.763
   52   2HM9  MFD   3          2HM9      MFD   3  -6.550  -0.932  -6.420
   53   3HM9  MFD   3          3HM9      MFD   3  -6.901  -1.489  -4.758
   54   1HM8  MFD   3          1HM8      MFD   3  -7.384   0.435  -0.370
   55   2HM8  MFD   3          2HM8      MFD   3  -8.756   0.823  -1.409
   56   3HM8  MFD   3          3HM8      MFD   3  -7.536   2.060  -1.052
   57   1HM6  MFD   3          1HM6      MFD   3  -3.927   2.180   0.028
   58   2HM6  MFD   3          2HM6      MFD   3  -5.289   1.048   0.231
   59   3HM6  MFD   3          3HM6      MFD   3  -5.485   2.562  -0.699
  Start of MODEL   22
    1    HN   2AS   1           HN       2AS   1   2.453   0.114   2.542
    2    HB   2AS   1           HB       2AS   1  -0.344  -2.248   2.847
    3    HA   2AS   1           HA       2AS   1   0.566  -0.635   4.687
    4   1HBB  2AS   1          1HBB      2AS   1   0.764  -3.167   4.799
    5   2HBB  2AS   1          2HBB      2AS   1   2.377  -2.922   4.082
    6   3HBB  2AS   1          3HBB      2AS   1   1.231  -4.070   3.332
    7    H    ARG   2           HN       ARG   2  -0.377  -2.380   0.588
    8    HA   ARG   2           HA       ARG   2   2.147  -1.951  -0.881
    9   1HB   ARG   2          2HB       ARG   2   0.143  -4.231  -1.353
   10   2HB   ARG   2          1HB       ARG   2   1.431  -3.752  -2.481
   11   1HG   ARG   2          1HG       ARG   2   3.159  -4.295  -0.723
   12   2HG   ARG   2          2HG       ARG   2   1.879  -4.837   0.370
   13   1HD   ARG   2          1HD       ARG   2   1.197  -6.600  -1.277
   14   2HD   ARG   2          2HD       ARG   2   2.469  -6.088  -2.383
   15    HE   ARG   2           HE       ARG   2   2.814  -7.778   0.029
   16   1HH1  ARG   2          2HH2      ARG   2   4.685  -5.580  -2.249
   17   2HH1  ARG   2          1HH2      ARG   2   6.188  -6.310  -1.847
   18   1HH2  ARG   2          2HH1      ARG   2   4.842  -8.752   0.561
   19   2HH2  ARG   2          1HH1      ARG   2   6.280  -8.182  -0.189
   20    H    GLU   4           HN       GLU   4   2.248   3.139  -0.369
   21    HA   GLU   4           HA       GLU   4   4.245   2.041  -2.277
   22   1HB   GLU   4          2HB       GLU   4   4.194   0.534  -0.417
   23   2HB   GLU   4          1HB       GLU   4   5.691   1.453  -0.392
   24   1HG   GLU   4          2HG       GLU   4   4.812   2.819   1.548
   25   2HG   GLU   4          1HG       GLU   4   3.317   1.871   1.509
   26   1HM   MDH   5          1HM       MDH   5   5.095  -0.147   5.432
   27   2HM   MDH   5          2HM       MDH   5   6.475  -0.311   4.317
   28   3HM   MDH   5          3HM       MDH   5   4.973  -1.248   4.032
   29    HB   MDH   5           HB       MDH   5   3.225   3.605   4.817
   30   1HG   MDH   5          1HG       MDH   5   6.126   3.195   3.815
   31   2HG   MDH   5          2HG       MDH   5   5.606   4.216   5.170
   32   3HG   MDH   5          3HG       MDH   5   5.100   4.610   3.507
   33   1HN3  MFD   3          1HN3      MFD   3   0.760   0.177  -0.434
   34    H2   MFD   3           H2       MFD   3   0.090   2.674  -0.781
   35    H3   MFD   3           H3       MFD   3  -0.474   0.686  -3.028
   36   1HM2  MFD   3          1HM2      MFD   3  -1.419   3.624  -2.495
   37   2HM2  MFD   3          2HM2      MFD   3   0.196   4.366  -2.615
   38   3HM2  MFD   3          3HM2      MFD   3  -0.309   3.132  -3.802
   39    H7   MFD   3           H7       MFD   3  -5.164  -0.187  -3.218
   40    H5   MFD   3           H5       MFD   3  -2.901   0.598  -3.269
   41    H4   MFD   3           H4       MFD   3  -2.018   1.318  -0.429
   42   1H'   MFD   3          1H'       MFD   3  -6.228  -2.753  -0.410
   43   2H'   MFD   3          2H'       MFD   3  -5.537  -1.194  -0.179
   44    H9   MFD   3           H9       MFD   3  -6.761  -1.859  -2.482
   45    H8   MFD   3           H8       MFD   3  -7.110   0.731  -0.994
   46    H4'  MFD   3           H4'      MFD   3  -9.538  -1.142   4.166
   47    H3'  MFD   3           H3'      MFD   3  -8.323   0.820   3.227
   48    H2'  MFD   3           H2'      MFD   3  -6.947   0.573   1.208
   49    H6'  MFD   3           H6'      MFD   3  -7.954  -3.596   1.018
   50    H5'  MFD   3           H5'      MFD   3  -9.335  -3.358   3.041
   51   1HM9  MFD   3          1HM9      MFD   3  -8.531  -3.512  -1.306
   52   2HM9  MFD   3          2HM9      MFD   3 -10.089  -2.796  -1.821
   53   3HM9  MFD   3          3HM9      MFD   3  -8.758  -2.995  -3.008
   54   1HM8  MFD   3          1HM8      MFD   3  -7.403   1.938  -3.214
   55   2HM8  MFD   3          2HM8      MFD   3  -8.790   0.903  -2.825
   56   3HM8  MFD   3          3HM8      MFD   3  -7.589   0.358  -4.018
   57   1HM6  MFD   3          1HM6      MFD   3  -3.950   2.438  -0.064
   58   2HM6  MFD   3          2HM6      MFD   3  -4.753   0.960   0.525
   59   3HM6  MFD   3          3HM6      MFD   3  -5.678   2.201  -0.354
  Start of MODEL   23
    1    HN   2AS   1           HN       2AS   1   2.377   0.142   2.498
    2    HB   2AS   1           HB       2AS   1  -0.308  -2.321   2.903
    3    HA   2AS   1           HA       2AS   1   0.554  -0.623   4.696
    4   1HBB  2AS   1          1HBB      2AS   1   0.821  -3.132   4.882
    5   2HBB  2AS   1          2HBB      2AS   1   2.429  -2.832   4.176
    6   3HBB  2AS   1          3HBB      2AS   1   1.350  -4.057   3.451
    7    H    ARG   2           HN       ARG   2  -0.366  -2.306   0.633
    8    HA   ARG   2           HA       ARG   2   2.170  -2.014  -0.844
    9   1HB   ARG   2          2HB       ARG   2   0.062  -4.209  -1.279
   10   2HB   ARG   2          1HB       ARG   2   1.384  -3.821  -2.403
   11   1HG   ARG   2          1HG       ARG   2   3.065  -4.429  -0.623
   12   2HG   ARG   2          2HG       ARG   2   1.749  -4.854   0.481
   13   1HD   ARG   2          1HD       ARG   2   0.957  -6.618  -1.114
   14   2HD   ARG   2          2HD       ARG   2   2.271  -6.235  -2.223
   15    HE   ARG   2           HE       ARG   2   2.478  -7.854   0.252
   16   1HH1  ARG   2          2HH2      ARG   2   4.516  -5.871  -2.079
   17   2HH1  ARG   2          1HH2      ARG   2   5.965  -6.676  -1.623
   18   1HH2  ARG   2          2HH1      ARG   2   4.434  -8.929   0.858
   19   2HH2  ARG   2          1HH1      ARG   2   5.915  -8.480   0.111
   20    H    GLU   4           HN       GLU   4   2.279   3.212  -0.380
   21    HA   GLU   4           HA       GLU   4   4.246   2.094  -2.304
   22   1HB   GLU   4          2HB       GLU   4   4.138   0.553  -0.473
   23   2HB   GLU   4          1HB       GLU   4   5.664   1.418  -0.426
   24   1HG   GLU   4          2HG       GLU   4   4.824   2.783   1.532
   25   2HG   GLU   4          1HG       GLU   4   3.302   1.878   1.477
   26   1HM   MDH   5          1HM       MDH   5   5.018  -0.231   5.374
   27   2HM   MDH   5          2HM       MDH   5   6.393  -0.427   4.258
   28   3HM   MDH   5          3HM       MDH   5   4.863  -1.312   3.961
   29    HB   MDH   5           HB       MDH   5   3.255   3.582   4.791
   30   1HG   MDH   5          1HG       MDH   5   6.143   3.108   3.778
   31   2HG   MDH   5          2HG       MDH   5   5.649   4.136   5.138
   32   3HG   MDH   5          3HG       MDH   5   5.149   4.549   3.477
   33   1HN3  MFD   3          1HN3      MFD   3   0.884   0.182  -0.447
   34    H2   MFD   3           H2       MFD   3   0.097   2.694  -0.758
   35    H3   MFD   3           H3       MFD   3  -0.474   0.691  -2.985
   36   1HM2  MFD   3          1HM2      MFD   3  -1.472   3.579  -2.449
   37   2HM2  MFD   3          2HM2      MFD   3   0.110   4.384  -2.597
   38   3HM2  MFD   3          3HM2      MFD   3  -0.364   3.128  -3.772
   39    H7   MFD   3           H7       MFD   3  -4.351  -1.470  -1.953
   40    H5   MFD   3           H5       MFD   3  -2.920   0.359  -3.033
   41    H4   MFD   3           H4       MFD   3  -1.898   1.251  -0.296
   42   1H'   MFD   3          1H'       MFD   3  -4.277  -1.350   2.011
   43   2H'   MFD   3          2H'       MFD   3  -3.251  -1.485   0.603
   44    H9   MFD   3           H9       MFD   3  -4.740  -3.261  -0.340
   45    H8   MFD   3           H8       MFD   3  -6.201  -0.676   0.378
   46    H4'  MFD   3           H4'      MFD   3  -1.043  -6.097   3.449
   47    H3'  MFD   3           H3'      MFD   3  -0.983  -5.699   0.989
   48    H2'  MFD   3           H2'      MFD   3  -2.306  -3.866   0.000
   49    H6'  MFD   3           H6'      MFD   3  -3.764  -2.798   3.891
   50    H5'  MFD   3           H5'      MFD   3  -2.447  -4.629   4.893
   51   1HM9  MFD   3          1HM9      MFD   3  -7.435  -1.997   1.883
   52   2HM9  MFD   3          2HM9      MFD   3  -7.395  -3.617   2.633
   53   3HM9  MFD   3          3HM9      MFD   3  -6.109  -2.436   3.005
   54   1HM8  MFD   3          1HM8      MFD   3  -7.462  -0.899  -1.759
   55   2HM8  MFD   3          2HM8      MFD   3  -7.870  -2.212  -0.641
   56   3HM8  MFD   3          3HM8      MFD   3  -6.784  -2.526  -2.013
   57   1HM6  MFD   3          1HM6      MFD   3  -4.116   2.440  -0.205
   58   2HM6  MFD   3          2HM6      MFD   3  -4.588   1.114   0.880
   59   3HM6  MFD   3          3HM6      MFD   3  -5.755   1.758  -0.302
  Start of MODEL   24
    1    HN   2AS   1           HN       2AS   1   2.318   0.088   2.501
    2    HB   2AS   1           HB       2AS   1  -0.213  -2.488   2.817
    3    HA   2AS   1           HA       2AS   1   0.619  -0.808   4.720
    4   1HBB  2AS   1          1HBB      2AS   1   0.930  -3.330   4.780
    5   2HBB  2AS   1          2HBB      2AS   1   2.529  -2.920   4.111
    6   3HBB  2AS   1          3HBB      2AS   1   1.520  -4.161   3.316
    7    H    ARG   2           HN       ARG   2  -0.205  -2.433   0.535
    8    HA   ARG   2           HA       ARG   2   2.254  -1.582  -0.826
    9   1HB   ARG   2          2HB       ARG   2   0.601  -4.078  -1.510
   10   2HB   ARG   2          1HB       ARG   2   1.708  -3.292  -2.651
   11   1HG   ARG   2          1HG       ARG   2   2.509  -4.650  -0.005
   12   2HG   ARG   2          2HG       ARG   2   2.726  -5.309  -1.624
   13   1HD   ARG   2          1HD       ARG   2   4.165  -2.863  -0.448
   14   2HD   ARG   2          2HD       ARG   2   4.863  -4.444  -0.791
   15    HE   ARG   2           HE       ARG   2   4.029  -3.578  -3.328
   16   1HH1  ARG   2          2HH2      ARG   2   6.159  -1.986  -0.789
   17   2HH1  ARG   2          1HH2      ARG   2   7.008  -1.062  -1.964
   18   1HH2  ARG   2          2HH1      ARG   2   5.180  -2.329  -4.900
   19   2HH2  ARG   2          1HH1      ARG   2   6.430  -1.265  -4.390
   20    H    GLU   4           HN       GLU   4   2.408   3.073  -0.445
   21    HA   GLU   4           HA       GLU   4   4.133   1.556  -2.334
   22   1HB   GLU   4          2HB       GLU   4   4.041   0.364  -0.265
   23   2HB   GLU   4          1HB       GLU   4   5.633   1.077  -0.461
   24   1HG   GLU   4          2HG       GLU   4   5.069   2.796   1.321
   25   2HG   GLU   4          1HG       GLU   4   3.451   2.082   1.461
   26   1HM   MDH   5          1HM       MDH   5   4.794  -0.056   5.445
   27   2HM   MDH   5          2HM       MDH   5   6.293  -0.174   4.491
   28   3HM   MDH   5          3HM       MDH   5   4.864  -1.162   4.046
   29    HB   MDH   5           HB       MDH   5   2.900   3.679   4.526
   30   1HG   MDH   5          1HG       MDH   5   5.856   3.370   3.660
   31   2HG   MDH   5          2HG       MDH   5   5.207   4.486   4.877
   32   3HG   MDH   5          3HG       MDH   5   4.758   4.674   3.161
   33   1HN3  MFD   3          1HN3      MFD   3   0.679   0.297  -0.248
   34    H2   MFD   3           H2       MFD   3   0.213   2.818  -0.704
   35    H3   MFD   3           H3       MFD   3  -0.651   0.788  -2.814
   36   1HM2  MFD   3          1HM2      MFD   3  -1.379   3.796  -2.321
   37   2HM2  MFD   3          2HM2      MFD   3   0.260   4.426  -2.614
   38   3HM2  MFD   3          3HM2      MFD   3  -0.425   3.182  -3.697
   39    H7   MFD   3           H7       MFD   3  -5.230   2.001  -3.103
   40    H5   MFD   3           H5       MFD   3  -3.074   0.925  -2.922
   41    H4   MFD   3           H4       MFD   3  -1.970   1.597  -0.146
   42   1H'   MFD   3          1H'       MFD   3  -5.074   4.288  -2.164
   43   2H'   MFD   3          2H'       MFD   3  -6.193   4.547  -0.857
   44    H9   MFD   3           H9       MFD   3  -8.025   3.913  -2.691
   45    H8   MFD   3           H8       MFD   3  -7.441   1.459  -2.389
   46    H4'  MFD   3           H4'      MFD   3  -6.977   9.702  -3.634
   47    H3'  MFD   3           H3'      MFD   3  -8.547   8.616  -2.032
   48    H2'  MFD   3           H2'      MFD   3  -8.137   6.302  -1.272
   49    H6'  MFD   3           H6'      MFD   3  -4.597   6.122  -3.689
   50    H5'  MFD   3           H5'      MFD   3  -4.995   8.434  -4.456
   51   1HM9  MFD   3          1HM9      MFD   3  -8.486   3.527  -4.962
   52   2HM9  MFD   3          2HM9      MFD   3  -7.079   3.053  -5.958
   53   3HM9  MFD   3          3HM9      MFD   3  -7.711   1.927  -4.722
   54   1HM8  MFD   3          1HM8      MFD   3  -7.573   1.263  -0.057
   55   2HM8  MFD   3          2HM8      MFD   3  -8.587   2.608  -0.574
   56   3HM8  MFD   3          3HM8      MFD   3  -7.051   2.923   0.252
   57   1HM6  MFD   3          1HM6      MFD   3  -3.818   1.108   0.859
   58   2HM6  MFD   3          2HM6      MFD   3  -5.537   0.812   0.554
   59   3HM6  MFD   3          3HM6      MFD   3  -4.914   2.484   0.629
  Start of MODEL   25
    1    HN   2AS   1           HN       2AS   1   2.475   0.105   2.555
    2    HB   2AS   1           HB       2AS   1  -0.352  -2.228   2.838
    3    HA   2AS   1           HA       2AS   1   0.570  -0.639   4.687
    4   1HBB  2AS   1          1HBB      2AS   1   0.753  -3.176   4.780
    5   2HBB  2AS   1          2HBB      2AS   1   2.365  -2.944   4.059
    6   3HBB  2AS   1          3HBB      2AS   1   1.203  -4.072   3.305
    7    H    ARG   2           HN       ARG   2  -0.387  -2.387   0.583
    8    HA   ARG   2           HA       ARG   2   2.135  -1.955  -0.892
    9   1HB   ARG   2          2HB       ARG   2   0.131  -4.237  -1.360
   10   2HB   ARG   2          1HB       ARG   2   1.414  -3.750  -2.491
   11   1HG   ARG   2          1HG       ARG   2   3.151  -4.300  -0.724
   12   2HG   ARG   2          2HG       ARG   2   1.867  -4.826   0.363
   13   1HD   ARG   2          1HD       ARG   2   2.856  -6.813  -0.672
   14   2HD   ARG   2          2HD       ARG   2   1.203  -6.630  -1.248
   15    HE   ARG   2           HE       ARG   2   2.028  -6.370  -3.475
   16   1HH1  ARG   2          2HH2      ARG   2   4.910  -5.955  -1.231
   17   2HH1  ARG   2          1HH2      ARG   2   6.028  -5.955  -2.537
   18   1HH2  ARG   2          2HH1      ARG   2   3.541  -6.368  -5.223
   19   2HH2  ARG   2          1HH1      ARG   2   5.220  -6.199  -4.893
   20    H    GLU   4           HN       GLU   4   2.236   3.119  -0.362
   21    HA   GLU   4           HA       GLU   4   4.245   2.037  -2.268
   22   1HB   GLU   4          2HB       GLU   4   4.208   0.535  -0.406
   23   2HB   GLU   4          1HB       GLU   4   5.696   1.467  -0.383
   24   1HG   GLU   4          2HG       GLU   4   4.805   2.829   1.555
   25   2HG   GLU   4          1HG       GLU   4   3.319   1.868   1.518
   26   1HM   MDH   5          1HM       MDH   5   5.115  -0.131   5.443
   27   2HM   MDH   5          2HM       MDH   5   6.497  -0.284   4.330
   28   3HM   MDH   5          3HM       MDH   5   5.003  -1.233   4.044
   29    HB   MDH   5           HB       MDH   5   3.219   3.610   4.821
   30   1HG   MDH   5          1HG       MDH   5   6.123   3.216   3.822
   31   2HG   MDH   5          2HG       MDH   5   5.594   4.239   5.173
   32   3HG   MDH   5          3HG       MDH   5   5.086   4.623   3.507
   33   1HN3  MFD   3          1HN3      MFD   3   0.739   0.173  -0.441
   34    H2   MFD   3           H2       MFD   3   0.087   2.663  -0.788
   35    H3   MFD   3           H3       MFD   3  -0.461   0.684  -3.048
   36   1HM2  MFD   3          1HM2      MFD   3  -1.411   3.630  -2.503
   37   2HM2  MFD   3          2HM2      MFD   3   0.208   4.364  -2.614
   38   3HM2  MFD   3          3HM2      MFD   3  -0.299   3.138  -3.808
   39    H7   MFD   3           H7       MFD   3  -5.149   0.233  -3.578
   40    H5   MFD   3           H5       MFD   3  -2.865   0.632  -3.344
   41    H4   MFD   3           H4       MFD   3  -2.045   1.318  -0.477
   42   1H'   MFD   3          1H'       MFD   3  -7.965   2.918  -2.980
   43   2H'   MFD   3          2H'       MFD   3  -6.281   2.911  -3.455
   44    H9   MFD   3           H9       MFD   3  -8.436   0.806  -4.020
   45    H8   MFD   3           H8       MFD   3  -7.159  -0.576  -2.457
   46    H4'  MFD   3           H4'      MFD   3  -8.700   5.194  -8.360
   47    H3'  MFD   3           H3'      MFD   3 -10.452   4.272  -6.846
   48    H2'  MFD   3           H2'      MFD   3  -9.805   3.104  -4.769
   49    H6'  MFD   3           H6'      MFD   3  -5.663   3.755  -5.678
   50    H5'  MFD   3           H5'      MFD   3  -6.296   4.926  -7.758
   51   1HM9  MFD   3          1HM9      MFD   3  -8.201  -0.687  -5.809
   52   2HM9  MFD   3          2HM9      MFD   3  -6.542  -0.846  -6.459
   53   3HM9  MFD   3          3HM9      MFD   3  -6.908  -1.425  -4.808
   54   1HM8  MFD   3          1HM8      MFD   3  -7.398   0.441  -0.392
   55   2HM8  MFD   3          2HM8      MFD   3  -8.761   0.853  -1.433
   56   3HM8  MFD   3          3HM8      MFD   3  -7.534   2.077  -1.052
   57   1HM6  MFD   3          1HM6      MFD   3  -3.930   2.159   0.045
   58   2HM6  MFD   3          2HM6      MFD   3  -5.302   1.035   0.225
   59   3HM6  MFD   3          3HM6      MFD   3  -5.481   2.562  -0.686
  Start of MODEL   26
    1    HN   2AS   1           HN       2AS   1   2.489   0.096   2.560
    2    HB   2AS   1           HB       2AS   1  -0.365  -2.209   2.835
    3    HA   2AS   1           HA       2AS   1   0.567  -0.630   4.684
    4   1HBB  2AS   1          1HBB      2AS   1   0.730  -3.169   4.777
    5   2HBB  2AS   1          2HBB      2AS   1   2.344  -2.957   4.054
    6   3HBB  2AS   1          3HBB      2AS   1   1.167  -4.070   3.300
    7    H    ARG   2           HN       ARG   2  -0.400  -2.377   0.584
    8    HA   ARG   2           HA       ARG   2   2.126  -1.979  -0.896
    9   1HB   ARG   2          2HB       ARG   2   0.092  -4.233  -1.353
   10   2HB   ARG   2          1HB       ARG   2   1.388  -3.780  -2.484
   11   1HG   ARG   2          1HG       ARG   2   3.110  -4.323  -0.729
   12   2HG   ARG   2          2HG       ARG   2   1.840  -4.852   0.375
   13   1HD   ARG   2          1HD       ARG   2   2.487  -6.150  -2.346
   14   2HD   ARG   2          2HD       ARG   2   2.978  -6.755  -0.770
   15    HE   ARG   2           HE       ARG   2   0.699  -7.480  -0.300
   16   1HH1  ARG   2          2HH2      ARG   2   0.867  -6.044  -3.683
   17   2HH1  ARG   2          1HH2      ARG   2  -0.630  -6.753  -4.141
   18   1HH2  ARG   2          2HH1      ARG   2  -1.309  -8.423  -0.930
   19   2HH2  ARG   2          1HH1      ARG   2  -1.913  -8.156  -2.517
   20    H    GLU   4           HN       GLU   4   2.228   3.111  -0.354
   21    HA   GLU   4           HA       GLU   4   4.246   2.051  -2.262
   22   1HB   GLU   4          2HB       GLU   4   4.217   0.543  -0.405
   23   2HB   GLU   4          1HB       GLU   4   5.699   1.484  -0.378
   24   1HG   GLU   4          2HG       GLU   4   4.799   2.834   1.563
   25   2HG   GLU   4          1HG       GLU   4   3.319   1.865   1.523
   26   1HM   MDH   5          1HM       MDH   5   5.135  -0.125   5.446
   27   2HM   MDH   5          2HM       MDH   5   6.513  -0.274   4.326
   28   3HM   MDH   5          3HM       MDH   5   5.021  -1.230   4.048
   29    HB   MDH   5           HB       MDH   5   3.228   3.607   4.835
   30   1HG   MDH   5          1HG       MDH   5   6.132   3.217   3.833
   31   2HG   MDH   5          2HG       MDH   5   5.604   4.234   5.188
   32   3HG   MDH   5          3HG       MDH   5   5.094   4.626   3.525
   33   1HN3  MFD   3          1HN3      MFD   3   0.748   0.166  -0.455
   34    H2   MFD   3           H2       MFD   3   0.081   2.653  -0.789
   35    H3   MFD   3           H3       MFD   3  -0.454   0.681  -3.059
   36   1HM2  MFD   3          1HM2      MFD   3  -1.417   3.621  -2.503
   37   2HM2  MFD   3          2HM2      MFD   3   0.199   4.363  -2.607
   38   3HM2  MFD   3          3HM2      MFD   3  -0.300   3.140  -3.808
   39    H7   MFD   3           H7       MFD   3  -5.208   0.653  -3.630
   40    H5   MFD   3           H5       MFD   3  -2.870   0.640  -3.361
   41    H4   MFD   3           H4       MFD   3  -2.046   1.296  -0.486
   42   1H'   MFD   3          1H'       MFD   3  -6.474   2.146  -5.121
   43   2H'   MFD   3          2H'       MFD   3  -5.521   2.934  -3.829
   44    H9   MFD   3           H9       MFD   3  -7.318   2.869  -2.312
   45    H8   MFD   3           H8       MFD   3  -7.288  -0.137  -2.856
   46    H4'  MFD   3           H4'      MFD   3  -8.474   7.660  -5.635
   47    H3'  MFD   3           H3'      MFD   3  -8.876   5.682  -7.097
   48    H2'  MFD   3           H2'      MFD   3  -8.002   3.468  -6.453
   49    H6'  MFD   3           H6'      MFD   3  -6.312   5.158  -2.890
   50    H5'  MFD   3           H5'      MFD   3  -7.180   7.379  -3.523
   51   1HM9  MFD   3          1HM9      MFD   3  -9.185   0.182  -4.068
   52   2HM9  MFD   3          2HM9      MFD   3 -10.366   1.451  -4.497
   53   3HM9  MFD   3          3HM9      MFD   3  -8.787   1.392  -5.327
   54   1HM8  MFD   3          1HM8      MFD   3  -7.091  -0.386  -0.550
   55   2HM8  MFD   3          2HM8      MFD   3  -8.608   0.312  -1.092
   56   3HM8  MFD   3          3HM8      MFD   3  -7.426   1.332  -0.258
   57   1HM6  MFD   3          1HM6      MFD   3  -3.932   2.365  -0.120
   58   2HM6  MFD   3          2HM6      MFD   3  -5.121   1.069   0.284
   59   3HM6  MFD   3          3HM6      MFD   3  -5.581   2.478  -0.722
  Start of MODEL   27
    1    HN   2AS   1           HN       2AS   1   2.408   0.145   2.500
    2    HB   2AS   1           HB       2AS   1  -0.310  -2.307   2.863
    3    HA   2AS   1           HA       2AS   1   0.551  -0.628   4.664
    4   1HBB  2AS   1          1HBB      2AS   1   0.842  -3.106   4.848
    5   2HBB  2AS   1          2HBB      2AS   1   2.440  -2.841   4.107
    6   3HBB  2AS   1          3HBB      2AS   1   1.326  -4.058   3.423
    7    H    ARG   2           HN       ARG   2  -0.353  -2.424   0.588
    8    HA   ARG   2           HA       ARG   2   2.156  -1.943  -0.882
    9   1HB   ARG   2          2HB       ARG   2   0.159  -4.214  -1.432
   10   2HB   ARG   2          1HB       ARG   2   1.419  -3.654  -2.549
   11   1HG   ARG   2          1HG       ARG   2   2.431  -5.542  -1.654
   12   2HG   ARG   2          2HG       ARG   2   3.163  -4.238  -0.734
   13   1HD   ARG   2          1HD       ARG   2   2.703  -6.096   0.742
   14   2HD   ARG   2          2HD       ARG   2   1.618  -4.807   1.224
   15    HE   ARG   2           HE       ARG   2   0.815  -7.344  -0.246
   16   1HH1  ARG   2          2HH2      ARG   2  -0.358  -4.456   1.708
   17   2HH1  ARG   2          1HH2      ARG   2  -1.941  -5.108   1.856
   18   1HH2  ARG   2          2HH1      ARG   2  -1.308  -8.201  -0.034
   19   2HH2  ARG   2          1HH1      ARG   2  -2.500  -7.315   0.831
   20    H    GLU   4           HN       GLU   4   2.287   3.189  -0.394
   21    HA   GLU   4           HA       GLU   4   4.259   2.036  -2.294
   22   1HB   GLU   4          2HB       GLU   4   4.189   0.531  -0.430
   23   2HB   GLU   4          1HB       GLU   4   5.698   1.429  -0.404
   24   1HG   GLU   4          2HG       GLU   4   4.837   2.813   1.530
   25   2HG   GLU   4          1HG       GLU   4   3.326   1.890   1.490
   26   1HM   MDH   5          1HM       MDH   5   5.025  -0.165   5.417
   27   2HM   MDH   5          2HM       MDH   5   6.422  -0.337   4.325
   28   3HM   MDH   5          3HM       MDH   5   4.916  -1.258   4.011
   29    HB   MDH   5           HB       MDH   5   3.194   3.612   4.770
   30   1HG   MDH   5          1HG       MDH   5   6.104   3.186   3.802
   31   2HG   MDH   5          2HG       MDH   5   5.569   4.224   5.139
   32   3HG   MDH   5          3HG       MDH   5   5.084   4.600   3.465
   33   1HN3  MFD   3          1HN3      MFD   3   0.759   0.172  -0.380
   34    H2   MFD   3           H2       MFD   3   0.132   2.693  -0.741
   35    H3   MFD   3           H3       MFD   3  -0.495   0.700  -2.966
   36   1HM2  MFD   3          1HM2      MFD   3  -1.392   3.648  -2.444
   37   2HM2  MFD   3          2HM2      MFD   3   0.229   4.370  -2.591
   38   3HM2  MFD   3          3HM2      MFD   3  -0.305   3.132  -3.760
   39    H7   MFD   3           H7       MFD   3  -5.226   0.252  -3.324
   40    H5   MFD   3           H5       MFD   3  -2.910   0.641  -3.176
   41    H4   MFD   3           H4       MFD   3  -1.990   1.379  -0.353
   42   1H'   MFD   3          1H'       MFD   3  -5.964   2.583  -3.734
   43   2H'   MFD   3          2H'       MFD   3  -7.175   3.100  -2.596
   44    H9   MFD   3           H9       MFD   3  -8.542   1.018  -3.557
   45    H8   MFD   3           H8       MFD   3  -7.126  -0.537  -2.132
   46    H4'  MFD   3           H4'      MFD   3  -9.616   5.382  -7.465
   47    H3'  MFD   3           H3'      MFD   3  -7.284   4.581  -7.828
   48    H2'  MFD   3           H2'      MFD   3  -6.118   3.319  -6.055
   49    H6'  MFD   3           H6'      MFD   3  -9.576   3.636  -3.537
   50    H5'  MFD   3           H5'      MFD   3 -10.755   4.899  -5.301
   51   1HM9  MFD   3          1HM9      MFD   3  -8.691  -0.649  -5.204
   52   2HM9  MFD   3          2HM9      MFD   3  -7.153  -1.062  -6.017
   53   3HM9  MFD   3          3HM9      MFD   3  -7.396  -1.502  -4.301
   54   1HM8  MFD   3          1HM8      MFD   3  -7.282   0.524  -0.025
   55   2HM8  MFD   3          2HM8      MFD   3  -8.718   0.856  -0.991
   56   3HM8  MFD   3          3HM8      MFD   3  -7.520   2.132  -0.721
   57   1HM6  MFD   3          1HM6      MFD   3  -3.854   2.269   0.205
   58   2HM6  MFD   3          2HM6      MFD   3  -5.183   1.117   0.489
   59   3HM6  MFD   3          3HM6      MFD   3  -5.450   2.610  -0.452