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%VERSION  VERSION_STAMP = V0001.000  DATE = 03/15/23 21:14:40                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
default_name                                                                    
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
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%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
N   H1  H2  H3  CA  HA  CB  HB2 HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 
HB3 CG  OD1 OD2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 NE1 HE1 CE2 CZ2 
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%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
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%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
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%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
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%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
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%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
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%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
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%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
ASP ASP TRP GLU ILE 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      15      27      51      66
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
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%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
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%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
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%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
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%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
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%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
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  2.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  4.00000000E+00
  1.00000000E+00  2.00000000E+00  4.00000000E+00  1.00000000E+00  2.00000000E+00
  3.00000000E+00  4.00000000E+00  2.00000000E+00  4.00000000E+00  1.00000000E+00
  2.00000000E+00  3.00000000E+00  4.00000000E+00  1.00000000E+00  2.00000000E+00
  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  4.00000000E+00
  1.00000000E+00  2.00000000E+00  3.00000000E+00  4.00000000E+00  1.00000000E+00
  2.00000000E+00  3.00000000E+00  4.00000000E+00  1.00000000E+00  2.00000000E+00
  4.00000000E+00  1.00000000E+00  2.00000000E+00  4.00000000E+00  1.00000000E+00
  2.00000000E+00  4.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  3.00000000E+00  1.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+00
  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.14159400E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00
  3.14159400E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.14159400E+00
  0.00000000E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00
  0.00000000E+00  0.00000000E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
  0.00000000E+00  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00
  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
  0.00000000E+00  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
  3.14159400E+00
%FLAG SCEE_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  0.00000000E+00
%FLAG SCNB_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  0.00000000E+00
%FLAG SOLTY                                                                     
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.95480466E+05  2.56678134E+03
  1.04308023E+06  2.01791425E+04  9.14716912E+00  2.27401052E+04  2.01823541E+02
  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  7.51607703E+03
  8.82619071E+05  2.27577561E+03  9.24822270E+05  2.01619733E+04  8.61541883E+04
  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
  5.44261042E+04  5.74393458E+05  3.79876399E+05  6.20665997E+04  5.94667300E+01
  6.78771368E+04  8.79040886E+02  4.98586848E+03  6.01816484E+04  3.69471530E+04
  3.25969625E+03  6.58473870E+04  6.63368273E+01  7.18621074E+04  9.55000044E+02
  5.34045360E+03  6.37148278E+04  3.93690817E+04  3.50301067E+03  3.76169105E+03
  7.91627154E+04  8.90987508E+01  8.59947003E+04  1.21014911E+03  6.55825601E+03
  7.62451550E+04  4.77908183E+04  4.33325458E+03  4.64559155E+03  5.71629601E+03
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.36907417E+02  2.06278363E+01
  6.75612247E+02  6.45756063E+01  7.57919667E-01  6.13981767E+01  3.56012899E+00
  1.36131731E+02  2.59456373E+00  1.26919150E+02  9.41257003E+00  2.17257828E+01
  6.53361429E+02  1.82891803E+01  5.99015525E+02  5.44372326E+01  1.12529845E+02
  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.26720080E+02  5.08951803E+01
  1.11805549E+02  5.55666448E+02  5.64885984E+02  1.13252061E+02  1.93248820E+00
  1.06076943E+02  7.42992380E+00  1.76949863E+01  9.40505980E+01  9.21192136E+01
  1.43076527E+01  1.15327881E+02  2.01792524E+00  1.07908863E+02  7.65648470E+00
  1.81057616E+01  9.56748258E+01  9.40124296E+01  1.46638650E+01  1.50233639E+01
  1.26451907E+02  2.33864085E+00  1.18043746E+02  8.61880722E+00  2.00642027E+01
  1.04660679E+02  1.03580945E+02  1.63092814E+01  1.66953734E+01  1.85196588E+01
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
      18      21      24      18      24      24      12      15      25       0
       3      26       0       6      26       0       9      26      54      57
      24      54      60      24      48      51      27      42      45      28
     135     138      29     129     132      29     123     126      29     117
     120      29     108     111      30     102     105      31      90      93
      32      90      96      32      84      87      27      78      81      28
     171     174      24     171     177      24     162     165      24     162
     168      24     156     159      27     150     153      28     234     237
      32     234     240      32     234     243      32     225     228      24
     225     231      24     213     216      32     213     219      32     213
     222      32     207     210      33     201     204      27     195     198
      28
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      36      39       1      36      42       2      27      30       3      27
      33       3      18      27       4      12      18       5      12      36
       6       0      12       7      72      75       1      72      78       2
      63      66       3      63      69       3      54      63       4      48
      54       5      48      72       6      42      48       8     144     147
       1     144     150       2     135     141       9     129     135      10
     123     129      10     117     123      10     114     117      11     114
     141      12     108     114      13     102     108      14      99     102
      15      99     141      16      90      99      17      84      90      18
      84     144       6      78      84       8     189     192       1     189
     195       2     180     183       3     180     186       3     171     180
       4     162     171      19     156     162       5     156     189       6
     150     156       8     246     249       1     225     234      20     207
     213      21     207     225      22     201     207      23     201     246
       6     195     201       8
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      36      42      45      38      24      18      27      39      21      18
      24      40      21      18      27      39      15      12      18      41
      15      12      36      42      12      18      21      43      12      18
      24      43       9       0      12      44       6       0       9      45
       6       0      12      44       3       0       6      45       3       0
       9      45       3       0      12      44       0      12      15      46
      72      78      81      38      60      54      63      39      57      54
      60      40      57      54      63      39      51      48      54      47
      51      48      72      48      48      54      57      43      48      54
      60      43      45      42      48      49      42      48      51      50
     144     150     153      38     138     135     141      51     132     129
     135      52     129     135     138      52     126     123     129      52
     123     129     132      52     120     117     123      52     117     123
     126      52     114     117     120      53     111     108     114      54
     105     102     108      55     102     108     111      56      99     102
     105      57      96      90      99      58      93      90      96      59
      93      90      99      58      87      84      90      60      87      84
     144      48      84      90      93      61      84      90      96      61
      81      78      84      49      78      84      87      50     189     195
     198      38     177     171     180      39     174     171     177      40
     174     171     180      39     168     162     171      62     165     162
     168      40     165     162     171      62     162     171     174      62
     162     171     177      62     159     156     162      47     159     156
     189      48     156     162     165      43     156     162     168      43
     153     150     156      49     150     156     159      50     240     234
     243      59     237     234     240      59     237     234     243      59
     231     225     234      63     228     225     231      40     228     225
     234      63     225     234     237      64     225     234     240      64
     225     234     243      64     219     213     222      59     216     213
     219      59     216     213     222      59     210     207     213      65
     210     207     225      66     207     213     216      67     207     213
     219      67     207     213     222      67     207     225     228      68
     207     225     231      68     204     201     207      69     204     201
     246      48     201     207     210      70     198     195     201      49
     195     201     204      50
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      39      36      42       1      36      42      48       2      30      27
      33       3      18      12      36       4      18      27      30       5
      18      27      33       5      12      18      27       6      12      36
      39       7      12      36      42       8       0      12      18       9
       0      12      36      10      75      72      78       1      72      78
      84       2      66      63      69       3      54      48      72       4
      54      63      66       5      54      63      69       5      48      54
      63       6      48      72      75       7      48      72      78       8
      42      48      54      11      42      48      72      12     147     144
     150       1     144     150     156       2     129     135     141      13
     123     129     135      14     117     114     141      15     117     123
     129      14     114     117     123      16     114     141     135      17
     108     114     117      18     108     114     141      19     102      99
     141      20     102     108     114      21      99     102     108      22
      99     141     114      23      99     141     135      24      90      84
     144      25      90      99     102      26      90      99     141      27
      84      90      99      28      84     144     147       7      84     144
     150       8      78      84      90      29      78      84     144      12
     192     189     195       1     189     195     201       2     183     180
     186       3     171     180     183       5     171     180     186       5
     162     156     189       4     162     171     180      30     156     162
     171      31     156     189     192       7     156     189     195       8
     150     156     162      11     150     156     189      12     213     207
     225      32     207     201     246      33     207     225     234      34
     201     207     213      35     201     207     225      36     201     246
     249       7     195     201     207      37     195     201     246      12
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      39      36      42      45       2      39      36     -42      45       1
      36      42      48      51      13      24      18      12      36      81
      24      18      27      30      13      24      18      27      33      13
      21      18      12      36      81      21      18      27      30      13
      21      18      27      33      13      15      12      18      21      81
      15      12      18      24      81      15      12      18      27      81
      15      12      36      39      13      15      12      36      42      13
      12      36      42      45       1       9       0      12      15      81
       9       0      12      18      81       9       0      12      36      81
       6       0      12      15      81       6       0      12      18      81
       6       0      12      36      81       3       0      12      15      81
       3       0      12      18      81       3       0      12      36      81
       0      12      18      21      81       0      12      18      24      81
      75      72      78      81       2      75      72     -78      81       1
      72      78      84      87      13      60      54      48      72      81
      60      54      63      66      13      60      54      63      69      13
      57      54      48      72      81      57      54      63      66      13
      57      54      63      69      13      51      48      54      57      81
      51      48      54      60      81      51      48      54      63      81
      51      48      72      75      82      51      48     -72      75      13
      51      48     -72      75      83      51      48      72      78      13
      48      72      78      81       1      45      42      48      51      13
      45      42      48      54      13      45      42      48      72      13
      42      48      54      57      81      42      48      54      60      81
     147     144     150     153       2     147     144    -150     153       1
     144     150     156     159      13     132     129     135     138      26
     132     129     135     141      26     126     123     129     132      26
     126     123     129     135      26     123     129     135     138      26
     120     117     114     141      26     120     117     123     126      26
     120     117     123     129      26     117     123     129     132      26
     114     117     123     126      26     114     141     135     138      28
     111     108     114     117      31     111     108     114     141      31
     108     114     117     120      26     105     102      99     141      29
     105     102     108     111      36     105     102     108     114      36
      99     102     108     111      36      99     141     135     138      28
      96      90      84     144      81      96      90      99     102      13
      96      90      99     141      13      93      90      84     144      81
      93      90      99     102      13      93      90      99     141      13
      90      99     102     105      29      87      84      90      93      81
      87      84      90      96      81      87      84      90      99      81
      87      84     144     147      82      87      84    -144     147      13
      87      84    -144     147      83      87      84     144     150      13
      84     144     150     153       1      81      78      84      87      13
      81      78      84      90      13      81      78      84     144      13
      78      84      90      93      81      78      84      90      96      81
     192     189     195     198       2     192     189    -195     198       1
     189     195     201     204      13     177     171     180     183      13
     177     171     180     186      13     174     171     180     183      13
     174     171     180     186      13     168     162     156     189      81
     168     162     171     174      84     168     162     171     177      84
     168     162     171     180      81     165     162     156     189      81
     165     162     171     174      84     165     162     171     177      84
     165     162     171     180      81     159     156     162     165      81
     159     156     162     168      81     159     156     162     171      81
     159     156     189     192      82     159     156    -189     192      13
     159     156    -189     192      83     159     156     189     195      13
     156     162     171     174      85     156     162     171     177      85
     156     189     195     198       1     153     150     156     159      13
     153     150     156     162      13     153     150     156     189      13
     150     156     162     165      81     150     156     162     168      81
     231     225     234     237      84     231     225     234     240      84
     231     225     234     243      84     228     225     234     237      84
     228     225     234     240      84     228     225     234     243      84
     222     213     207     225      85     219     213     207     225      85
     216     213     207     225      85     213     207     225     228      85
     213     207     225     231      85     210     207     201     246      81
     210     207     213     216      84     210     207     213     219      84
     210     207     213     222      84     210     207     225     228      84
     210     207     225     231      84     210     207     225     234      85
     207     225     234     237      85     207     225     234     240      85
     207     225     234     243      85     204     201     207     210      81
     204     201     207     213      81     204     201     207     225      81
     204     201     246     249      82     204     201    -246     249      13
     204     201    -246     249      83     201     207     213     216      85
     201     207     213     219      85     201     207     213     222      85
     201     207     225     228      85     201     207     225     231      85
     198     195     201     204      13     198     195     201     207      13
     198     195     201     246      13     195     201     207     210      81
      36      48     -42     -45      80     129     141    -135    -138      80
     123     135    -129    -132      80     117     129    -123    -126      80
     114     123    -117    -120      80     102     114    -108    -111      86
      99     108    -102    -105      80      72      84     -78     -81      80
     144     156    -150    -153      80     189     201    -195    -198      80
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
      39      36      42      48       1      36      42      48      54       2
      36      42     -48      54       3      36      42     -48      54       4
      36      42     -48      54       5      36      42      48      72       6
      36      42     -48      72       7      36      42     -48      72       8
      36      42     -48      72       5      27      18      12      36       9
      27      18     -12      36      10      27      18     -12      36      11
      27      18     -12      36      12      18      12      36      39      13
      18      12      36      42      14      18      12     -36      42      15
      18      12     -36      42      16      18      12     -36      42       5
      12      18      27      30       6      12      18     -27      30      17
      12      18     -27      30      18      12      18     -27      30      19
      12      18      27      33       6      12      18     -27      33      17
      12      18     -27      33      18      12      18     -27      33      19
      12      36      42      48       1       0      12      18      27      20
       0      12     -18      27      21       0      12     -18      27      11
       0      12     -18      27      22       0      12      36      39      13
       0      12      36      42      13      75      72      78      84       1
      72      78      84      90       2      72      78     -84      90       3
      72      78     -84      90       4      72      78     -84      90       5
      72      78      84     144       6      72      78     -84     144       7
      72      78     -84     144       8      72      78     -84     144       5
      63      54      48      72       9      63      54     -48      72      10
      63      54     -48      72      11      63      54     -48      72      12
      54      48      72      75      13      54      48      72      78      14
      54      48     -72      78      15      54      48     -72      78      16
      54      48     -72      78       5      48      54      63      66       6
      48      54     -63      66      17      48      54     -63      66      18
      48      54     -63      66      19      48      54      63      69       6
      48      54     -63      69      17      48      54     -63      69      18
      48      54     -63      69      19      48      72      78      84       1
      42      48      54      63      20      42      48     -54      63      21
      42      48     -54      63      11      42      48     -54      63      22
      42      48      72      75      13      42      48      72      78      23
      42      48     -72      78      24      42      48     -72      78      25
      42      48     -72      78       5     147     144     150     156       1
     144     150     156     162       2     144     150    -156     162       3
     144     150    -156     162       4     144     150    -156     162       5
     144     150     156     189       6     144     150    -156     189       7
     144     150    -156     189       8     144     150    -156     189       5
     123     117     114     141      26     123     129    -135     141      26
     117     114     141     135      27     117     123    -129     135      26
     114     117     123     129      26     114     141    -135     129      28
     108     102     -99     141      29     108     114     117     123      26
     108     114     141     135      27     102      99    -141     114      30
     102      99     141     135      30     102     108     114     117      31
     102     108    -114     141      31      99      90      84     144      32
      99      90     -84     144      33      99      90     -84     144      34
      99      90     -84     144      35      99     102    -108     114      36
      99     141    -114     108      27      99     141     114     117      27
      99     141     135     129      28      90      84     144     147      13
      90      84     144     150      14      90      84    -144     150      15
      90      84    -144     150      16      90      84    -144     150       5
      90      99     102     108      29      90      99     141     114      30
      90      99     141     135      30      84      90      99     102       6
      84      90     -99     102      13      84      90     -99     102      18
      84      90     -99     102       5      84      90      99     141      37
      84      90     -99     141      38      84      90     -99     141      39
      84      90     -99     141      40      84     144     150     156       1
      78      84      90      99      41      78      84     -90      99      42
      78      84     -90      99      34      78      84     -90      99      43
      78      84     144     147      13      78      84     144     150      23
      78      84    -144     150      24      78      84    -144     150      25
      78      84    -144     150       5     192     189     195     201       1
     189     195     201     207       2     189     195    -201     207       3
     189     195    -201     207       4     189     195    -201     207       5
     189     195     201     246       6     189     195    -201     246       7
     189     195    -201     246       8     189     195    -201     246       5
     171     162     156     189      44     171     162    -156     189      45
     171     162    -156     189      46     171     162    -156     189      47
     162     156     189     192      13     162     156     189     195      14
     162     156    -189     195      15     162     156    -189     195      16
     162     156    -189     195       5     162     171     180     183      48
     162     171    -180     183      49     162     171     180     186      48
     162     171    -180     186      49     156     162     171     180      50
     156     162    -171     180      51     156     162    -171     180      52
     156     162    -171     180      53     156     189     195     201       1
     150     156     162     171      54     150     156    -162     171      55
     150     156    -162     171      46     150     156    -162     171      56
     150     156     189     192      13     150     156     189     195      23
     150     156    -189     195      24     150     156    -189     195      25
     150     156    -189     195       5     225     207     201     246      57
     225     207    -201     246      58     225     207    -201     246      59
     225     207    -201     246      60     213     207     201     246      61
     213     207    -201     246      62     213     207    -201     246      63
     213     207    -201     246      64     213     207     225     234      65
     213     207    -225     234      66     213     207    -225     234      67
     213     207    -225     234      68     207     201     246     249      13
     201     207     225     234      69     201     207    -225     234      70
     201     207    -225     234      67     201     207    -225     234      71
     195     201     207     213      72     195     201    -207     213      73
     195     201    -207     213      63     195     201    -207     213      74
     195     201     207     225      75     195     201    -207     225      76
     195     201    -207     225      59     195     201    -207     225      77
     195     201     246     249      13      12      42     -36     -39      78
      18      30     -27     -33      78      48      78     -72     -75      78
      54      66     -63     -69      78      84     150    -144    -147      78
      99     114    -141    -135      79     108     117    -114    -141      79
     141      90     -99    -102      80     156     195    -189    -192      78
     171     183    -180    -186      78
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       8       9      10      13
      14      15       3       4       5       6       7      13       4       5
       6       7      13       5       6       7      13       6       7       8
       9      10      11      12      13      14      15      16      17       7
       8       9      10      13      14      15       8       9      10      11
      12      13      14      15       9      10      11      12      13      10
      11      12      13      11      12      13      12       0      14      15
      16      17      18      19      25      15      16      17      16      17
      18      19      20      21      22      25      26      27      17      18
      19      25      18      19      20      21      22      23      24      25
      26      27      28      29      19      20      21      22      25      26
      27      20      21      22      23      24      25      26      27      21
      22      23      24      25      22      23      24      25      23      24
      25      24       0      26      27      28      29      30      31      49
      27      28      29      28      29      30      31      32      33      34
      49      50      51      29      30      31      49      30      31      32
      33      34      35      48      49      50      51      52      53      31
      32      33      34      49      50      51      32      33      34      35
      36      37      39      46      48      49      50      51      33      34
      35      48      49      34      35      48      49      35      36      37
      38      39      40      44      46      47      48      49      36      37
      38      39      40      46      48      37      38      39      48      38
      39      40      41      42      46      48      39      40      48      40
      41      42      43      44      46      47      48      41      42      43
      44      45      46      48      42      43      44      48      43      44
      45      46      47      48      44      45      46      45      46      47
      48      46      47      48      47      48      48       0      50      51
      52      53      54      55      64      51      52      53      52      53
      54      55      56      57      58      64      65      66      53      54
      55      64      54      55      56      57      58      59      60      61
      64      65      66      67      68      55      56      57      58      64
      65      66      56      57      58      59      60      61      62      63
      64      65      66      57      58      59      60      61      64      58
      59      60      61      64      59      60      61      62      63      64
      60      61      62      63      61      62      63      62      63      63
       0      65      66      67      68      69      70      83      66      67
      68      67      68      69      70      71      72      76      83      84
      68      69      70      83      69      70      71      72      73      74
      75      76      77      78      79      83      84      70      71      72
      76      83      84      71      72      73      74      75      76      77
      78      79      80      81      82      83      84      72      73      74
      75      76      77      78      79      83      73      74      75      76
      77      78      79      83      74      75      76      75      76      76
      77      78      79      80      81      82      83      78      79      80
      81      82      79      80      81      82      80      81      82      81
      82      82       0      84       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
N3  H   H   H   CX  HP  2C  HC  HC  CO  O2  O2  C   O   N   H   CX  H1  2C  HC  
HC  CO  O2  O2  C   O   N   H   CX  H1  CT  HC  HC  C*  CW  H4  NA  H   CN  CA  
HA  CA  HA  CA  HA  CA  HA  CB  C   O   N   H   CX  H1  2C  HC  HC  2C  HC  HC  
CO  O2  O2  C   O   N   H   CX  H1  3C  HC  CT  HC  HC  HC  2C  HC  HC  CT  HC  
HC  HC  C   O   
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M   E   M   E   3   E   
E   B   E   E   M   E   M   E   M   E   3   E   E   B   B   E   B   E   S   B   
E   B   E   B   E   S   E   E   M   E   M   E   M   E   3   E   E   3   E   E   
B   E   E   M   E   M   E   M   E   3   E   3   E   E   E   3   E   E   3   E   
E   E   M   E   
%FLAG JOIN_ARRAY                                                                
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0
%FLAG IROTAT                                                                    
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0
%FLAG SOLVENT_POINTERS                                                          
%FORMAT(3I8)                                                                    
       5       1       2
%FLAG ATOMS_PER_MOLECULE                                                        
%FORMAT(10I8)                                                                   
      84
%FLAG BOX_DIMENSIONS                                                            
%FORMAT(5E16.8)                                                                 
  9.00000000E+01  7.26144463E+01  7.71983807E+01  7.99681950E+01
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.50000000E+00  1.50000000E+00  1.70000000E+00  1.50000000E+00  1.55000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.30000000E+00  1.70000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00
  1.50000000E+00  1.55000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.70000000E+00
  1.30000000E+00  1.55000000E+00  1.30000000E+00  1.70000000E+00  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.70000000E+00  1.50000000E+00
  1.55000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
  1.70000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00  1.50000000E+00
  1.55000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.50000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  7.90000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.90000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.90000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01
  8.50000000E-01  7.90000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01  8.50000000E-01
  7.90000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  7.90000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01