File: combinedParm.parm7.save

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cpptraj 5.1.0%2Bdfsg-4
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file content (1440 lines) | stat: -rw-r--r-- 114,799 bytes
%VERSION  VERSION_STAMP = V0001.000  DATE = 08/18/20 18:40:07                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
combinedParm                                                                    
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
     244      14     111     141     246     194     511     408       0       0
    1327      14     141     194     408      26      38      37       0       0
       0       0       0       0       0       0       0       2      24       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
N   H1  H2  H3  CA  HA  CB  HB2 HB3 OG  HG  C   O   N   H   CA  HA  CB  HB2 HB3 
CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   H   CA  
HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 
HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   H   CA  HA  CB  
HB2 HB3 CG  HG2 HG3 CD  OE1 OE2 C   O   N   H   CA  HA  CB  HB2 HB3 CG  OD1 ND2 
HD21HD22C   O   N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 
HG3 CD  HD2 HD3 CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 
CG  CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   H   CA  
HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 
HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C   O   N   H   CA  HA  CB  
HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 C   O   N   HN1 HN2 
C1  C2  C3  C4  C5  C6  O1  O2  C7  C8  C9  C10 C11 C12 CL2 CL3 CL1 H18 H19 H20 
H21 H22 H23 H24 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  3.36930327E+00  3.45859254E+00  3.45859254E+00  3.45859254E+00  1.03320441E+00
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 -2.57845545E+00 -2.98481274E+00  3.75743826E+00 -6.22838214E+00  6.21744876E+00
  2.51467740E+00 -4.73962023E+00  2.86454556E+00 -2.06640882E+00  2.58209991E+00
 -3.59343756E+00  2.63676681E+00 -4.34966301E+00  3.09779100E+00  2.26503189E+00
  1.08841798E+01 -1.03484442E+01 -7.57501011E+00  4.95464337E+00 -7.08847470E-01
  1.83498561E+00  6.65842842E+00  7.83558900E-02 -4.44259674E+00  1.16987166E+00
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 -1.03484442E+01 -7.57501011E+00  4.95464337E+00 -5.01113250E-01  2.04636429E+00
 -9.11115000E-02  6.17735970E-01  6.17735970E-01 -2.57845545E+00 -2.98481274E+00
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 -4.34966301E+00  3.09779100E+00  2.26503189E+00  1.08841798E+01 -1.03484442E+01
 -6.33953817E+00  5.00566581E+00 -4.37335200E+00  2.59849998E+00 -1.71289620E-01
  6.59647260E-01  6.59647260E-01  3.40757010E-01  1.87689690E-01  1.87689690E-01
 -8.72848170E-01  1.13160483E+00  1.13160483E+00 -2.60578890E-01  2.06823105E+00
  2.06823105E+00 -7.02287442E+00  6.19558200E+00  6.19558200E+00  6.19558200E+00
  1.33769904E+01 -1.07402236E+01 -8.43692490E+00  4.21846245E+00  4.21846245E+00
 -7.10669700E-02  2.60761113E+00 -2.71512270E+00  8.45514720E-01 -2.73334500E+00
 -1.80400770E+00 -4.46810796E+00 -8.83963773E+00  2.02449753E+00  8.01781200E-02
 -1.84045230E+00  2.55112200E-02 -1.74934080E+00 -2.97023490E+00 -1.04596002E+00
 -1.44685062E+00 -1.46507292E+00  3.11601330E+00  2.82445650E+00  2.84267880E+00
  8.03603430E+00  3.02490180E+00  2.84267880E+00  2.89734570E+00
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       7       1       1       1       6       1       6       1       1       8
       1       6       8       7       1       6       1       6       1       1
       6       6       1       7       1       6       6       1       6       1
       6       1       6       1       6       6       8       7       1       6
       1       6       1       6       1       1       1       8       1       6
       8       7       1       6       1       6       1       1       6       6
       1       7       1       6       6       1       6       1       6       1
       6       1       6       6       8       7       1       6       1       6
       1       1       6       1       1       6       8       8       6       8
       7       1       6       1       6       1       1       6       8       7
       1       1       6       8       7       1       6       1       1       6
       8       7       1       6       1       6       1       1       6       1
       1       6       1       1       6       1       1       7       1       1
       1       6       8       7       1       6       1       6       1       1
       6       6       1       7       1       6       6       1       6       1
       6       1       6       1       6       6       8       7       1       6
       1       6       1       6       1       1       1       8       1       6
       8       7       1       6       1       6       1       1       6       6
       1       7       1       6       6       1       6       1       6       1
       6       1       6       6       8       7       1       6       1       6
       1       1       6       1       1       6       1       1       6       1
       1       7       1       1       1       6       8       7       1       1
       6       6       6       6       6       6       8       8       6       6
       6       6       6       6      17      17      17       1       1       1
       1       1       1       1
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00
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  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.60000000E+01
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  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01
  1.20100000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.20100000E+01
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  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       2       2       2       3       4       3       5       5       6
       7       8       9       1       2       3       5       3      10      10
       8       8      11       1       2       8       8      12       8      12
       8      12       8      12       8       8       9       1       2       3
       5       3       5       3      10      10      10       6       7       8
       9       1       2       3       5       3      10      10       8       8
      11       1       2       8       8      12       8      12       8      12
       8      12       8       8       9       1       2       3       5       3
      10      10       3      10      10       8       9       9       8       9
       1       2       3       5       3      10      10       8       9       1
       2       2       8       9       1       2       3       5       5       8
       9       1       2       3       5       3      10      10       3      10
      10       3      10      10       3       4       4       1       2       2
       2       8       9       1       2       3       5       3      10      10
       8       8      11       1       2       8       8      12       8      12
       8      12       8      12       8       8       9       1       2       3
       5       3       5       3      10      10      10       6       7       8
       9       1       2       3       5       3      10      10       8       8
      11       1       2       8       8      12       8      12       8      12
       8      12       8       8       9       1       2       3       5       3
      10      10       3      10      10       3      10      10       3       4
       4       1       2       2       2       8       9       1       2       2
       8       8       8       8       8       8      13       6       8       8
       8       8       8       8      14      14      14      12      12      12
       7      12      12      12
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
      12       6       5       4      11       7       7       4       3       2
       1       7       3      10       4      12       7      12       5       4
      11       7       4       7       3       8       7       4       6       3
       4       3       2       1       1       7       3      10       4      14
       7      10       7       6       3       2       1       2       1       7
       3      10       4      12       7      12       5       4      11       7
       4       7       3       8       7       4       6       3       4       3
       2       1       1       7       3      10       4      13       7      11
       6       5       6       4       3       2       1       1       7       3
      10       4      12       7      10       5       4       5       3       2
       1       1       7       3       7       4       7       4       3       7
       3      10       4      13       7      12       6       5      10       5
       4       9       5       4       6       5       4       3       2       1
       1       7       3      10       4      12       7      12       5       4
      11       7       4       7       3       8       7       4       6       3
       4       3       2       1       1       7       3      10       4      14
       7      10       7       6       3       2       1       2       1       7
       3      10       4      12       7      12       5       4      11       7
       4       7       3       8       7       4       6       3       4       3
       2       1       1       7       3      10       4      13       7      12
       6       5      10       5       4       9       5       4       6       5
       4       3       2       1       1       4       3       2       1       1
      14      11       9       7       6       6       9       2       9       8
       7       7       5       4       1       2       2       1       1       1
       1       1       1       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7      11      16      22      29      37      46
      56      67      79      92       2       3       5       8      12      17
      23      30      38      47      57      68      80      93       4       5
       6       9      13      18      24      31      39      48      58      69
      81      94       7       8       9      10      14      19      25      32
      40      49      59      70      82      95      11      12      13      14
      15      20      26      33      41      50      60      71      83      96
      16      17      18      19      20      21      27      34      42      51
      61      72      84      97      22      23      24      25      26      27
      28      35      43      52      62      73      85      98      29      30
      31      32      33      34      35      36      44      53      63      74
      86      99      37      38      39      40      41      42      43      44
      45      54      64      75      87     100      46      47      48      49
      50      51      52      53      54      55      65      76      88     101
      56      57      58      59      60      61      62      63      64      65
      66      77      89     102      67      68      69      70      71      72
      73      74      75      76      77      78      90     103      79      80
      81      82      83      84      85      86      87      88      89      90
      91     104      92      93      94      95      96      97      98      99
     100     101     102     103     104     105
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
SER TRP THR TRP GLU ASN GLY LYS TRP THR TRP LYS NHE TCS 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      14      38      52      76      91     105     112     134     158
     172     196     218     221
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  5.70000000E+02  4.90000000E+02  3.20000000E+02  3.10000000E+02  3.17000000E+02
  3.67000000E+02  4.69000000E+02  4.69000000E+02  4.47000000E+02  4.28000000E+02
  4.27000000E+02  5.46000000E+02  3.88000000E+02  3.17000000E+02  3.37000000E+02
  6.56000000E+02  5.53000000E+02  3.40000000E+02  4.34000000E+02  3.67000000E+02
  4.78400000E+02  3.22800000E+02  3.72400000E+02  3.86100000E+02  3.44300000E+02
  3.69600000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.22900000E+00  1.33500000E+00  1.41000000E+00  1.52600000E+00  1.52200000E+00
  1.47100000E+00  1.40400000E+00  1.40000000E+00  1.41900000E+00  1.38000000E+00
  1.38100000E+00  1.35200000E+00  1.45900000E+00  1.49500000E+00  1.44900000E+00
  1.25000000E+00  9.60000000E-01  1.09000000E+00  1.01000000E+00  1.08000000E+00
  1.38700000E+00  1.72900000E+00  1.37300000E+00  1.36200000E+00  1.08700000E+00
  9.74000000E-01
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  8.00000000E+01  5.00000000E+01  6.30000000E+01  5.00000000E+01  8.00000000E+01
  7.00000000E+01  8.00000000E+01  6.30000000E+01  6.30000000E+01  6.30000000E+01
  7.00000000E+01  7.00000000E+01  6.30000000E+01  7.00000000E+01  7.00000000E+01
  6.30000000E+01  6.30000000E+01  7.00000000E+01  7.00000000E+01  6.30000000E+01
  8.00000000E+01  6.30000000E+01  4.00000000E+01  8.00000000E+01  7.00000000E+01
  5.00000000E+01  3.50000000E+01  5.50000000E+01  5.00000000E+01  5.00000000E+01
  3.50000000E+01  6.29200000E+01  6.71800000E+01  6.97900000E+01  6.98500000E+01
  6.33100000E+01  4.84600000E+01  4.88500000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  2.14501057E+00  2.12755727E+00  1.93906163E+00  1.91113635E+00  2.10137732E+00
  2.03505478E+00  1.94080696E+00  2.09439600E+00  2.14151991E+00  2.02807346E+00
  2.31779824E+00  1.82212452E+00  1.85703112E+00  1.94778828E+00  1.89717371E+00
  1.89891904E+00  2.35445017E+00  2.18166250E+00  2.24449438E+00  2.01760148E+00
  1.91462701E+00  1.92160833E+00  1.91113635E+00  2.19911580E+00  2.04203610E+00
  2.09439600E+00  1.91113635E+00  1.89368305E+00  2.14850123E+00  2.06018753E+00
  2.09439600E+00  2.08392402E+00  2.09387240E+00  2.08043336E+00  2.09334880E+00
  2.09352334E+00  2.09457053E+00  1.91061275E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  2.50000000E+00  2.00000000E+00  2.00000000E+00  4.00000000E-01  0.00000000E+00
  0.00000000E+00  2.70000000E-01  4.20000000E-01  1.55555556E-01  0.00000000E+00
  2.00000000E-01  2.00000000E-01  3.62500000E+00  3.00000000E+00  3.50000000E+00
  6.52500000E+00  1.67500000E+00  1.52500000E+00  1.50000000E+00  4.50000000E-01
  1.58000000E+00  5.50000000E-01  2.00000000E-01  2.50000000E-01  1.80000000E-01
  1.05000000E+01  1.10000000E+00  1.66666667E-01  2.50000000E-01  1.60000000E-01
  8.00000000E-01  8.00000000E-02  0.00000000E+00  1.50000000E-01  1.00000000E+00
  9.00000000E-01  1.10000000E+00
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  4.00000000E+00
  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00
  1.00000000E+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  1.00000000E+00
  2.00000000E+00  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00
  2.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00  3.00000000E+00
  1.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00
  2.00000000E+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  0.00000000E+00
  0.00000000E+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  3.14159400E+00  0.00000000E+00
  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  3.14159400E+00
  3.14159400E+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
  0.00000000E+00  0.00000000E+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
  1.20000000E+00  1.20000000E+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
  0.00000000E+00  0.00000000E+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
  2.00000000E+00  2.00000000E+00
%FLAG SOLTY                                                                     
%FORMAT(5E16.8)                                                                 

%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
  6.20665997E+04  5.94667300E+01  6.78771368E+04  8.79040886E+02  3.25969625E+03
  7.44975864E+05  1.40467023E+03  7.91544157E+05  1.45985502E+04  4.66922514E+04
  5.81803229E+05  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  8.82619071E+05  2.27577561E+03
  9.24822270E+05  2.01619733E+04  6.01816484E+04  7.01803794E+05  0.00000000E+00
  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
  3.69471530E+04  4.71003287E+05  0.00000000E+00  5.74393458E+05  3.79876399E+05
  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  4.98586848E+03
  6.82786631E+04  0.00000000E+00  8.61541883E+04  5.44261042E+04  7.51607703E+03
  6.58473870E+04  6.63368273E+01  7.18621074E+04  9.55000044E+02  3.50301067E+03
  4.96707306E+04  0.00000000E+00  6.37148278E+04  3.93690817E+04  5.34045360E+03
  3.76169105E+03  7.91627154E+04  8.90987508E+01  8.59947003E+04  1.21014911E+03
  4.33325458E+03  6.00750218E+04  0.00000000E+00  7.62451550E+04  4.77908183E+04
  6.55825601E+03  4.64559155E+03  5.71629601E+03  5.89818288E+05  1.03954408E+03
  6.28541239E+05  1.11851919E+04  3.63097246E+04  4.58874091E+05  0.00000000E+00
  5.57281136E+05  3.70622491E+05  5.33379252E+04  3.86654992E+04  4.68711055E+04
  3.61397723E+05  1.76079018E+06  4.83020817E+03  1.83982239E+06  4.14717456E+04
  1.22102013E+05  1.40513595E+06  0.00000000E+00  1.63123475E+06  1.15256113E+06
  1.74057868E+05  1.29147101E+05  1.54217682E+05  1.11729277E+06  3.24095688E+06
%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
  1.13252061E+02  1.93248820E+00  1.06076943E+02  7.42992380E+00  1.43076527E+01
  7.50714425E+02  1.79702257E+01  6.93079947E+02  5.79323581E+01  1.03606917E+02
  6.99746810E+02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  6.53361429E+02  1.82891803E+01
  5.99015525E+02  5.44372326E+01  9.40505980E+01  6.14502845E+02  0.00000000E+00
  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.26720080E+02  5.08951803E+01
  9.21192136E+01  6.29300710E+02  0.00000000E+00  5.55666448E+02  5.64885984E+02
  1.36131731E+02  2.59456373E+00  1.26919150E+02  9.41257003E+00  1.76949863E+01
  1.25287818E+02  0.00000000E+00  1.12529845E+02  1.11805549E+02  2.17257828E+01
  1.15327881E+02  2.01792524E+00  1.07908863E+02  7.65648470E+00  1.46638650E+01
  1.05648788E+02  0.00000000E+00  9.56748258E+01  9.40124296E+01  1.81057616E+01
  1.50233639E+01  1.26451907E+02  2.33864085E+00  1.18043746E+02  8.61880722E+00
  1.63092814E+01  1.16187983E+02  0.00000000E+00  1.04660679E+02  1.03580945E+02
  2.00642027E+01  1.66953734E+01  1.85196588E+01  6.33305958E+02  1.46567808E+01
  5.85549272E+02  4.80771660E+01  8.66220818E+01  5.89183300E+02  0.00000000E+00
  5.19163331E+02  5.29252520E+02  1.04986921E+02  8.83744760E+01  9.73010753E+01
  4.95732238E+02  1.22266505E+03  3.53019992E+01  1.11939598E+03  1.03440958E+02
  1.77491594E+02  1.15202544E+03  0.00000000E+00  9.92485818E+02  1.04286543E+03
  2.11915736E+02  1.80470661E+02  1.97211104E+02  9.73951183E+02  1.85348706E+03
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
      27      30      17      18      21      18      18      24      18      12
      15      18       0       3      19       0       6      19       0       9
      19      96      99      20      90      93      20      84      87      20
      78      81      20      69      72      19      63      66      20      51
      54      18      51      57      18      45      48      18      39      42
      19     141     144      17     129     132      18     129     135      18
     129     138      18     123     126      18     117     120      18     111
     114      19     210     213      20     204     207      20     198     201
      20     192     195      20     183     186      19     177     180      20
     165     168      18     165     171      18     159     162      18     153
     156      19     246     249      18     246     252      18     237     240
      18     237     243      18     231     234      18     225     228      19
     297     300      19     297     303      19     282     285      18     282
     288      18     276     279      18     270     273      19     318     321
      18     318     324      18     312     315      19     381     384      19
     381     387      19     381     390      19     372     375      18     372
     378      18     363     366      18     363     369      18     354     357
      18     354     360      18     345     348      18     345     351      18
     339     342      18     333     336      19     456     459      20     450
     453      20     444     447      20     438     441      20     429     432
      19     423     426      20     411     414      18     411     417      18
     405     408      18     399     402      19     501     504      17     489
     492      18     489     495      18     489     498      18     483     486
      18     477     480      18     471     474      19     570     573      20
     564     567      20     558     561      20     552     555      20     543
     546      19     537     540      20     525     528      18     525     531
      18     519     522      18     513     516      19     633     636      19
     633     639      19     633     642      19     624     627      18     624
     630      18     615     618      18     615     621      18     606     609
      18     606     612      18     597     600      18     597     603      18
     591     594      18     585     588      19     651     654      19     651
     657      19     699     729      25     696     726      25     690     723
      25     681     720      26     675     717      25     672     714      25
     666     711      25
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      33      36       1      33      39       2      18      27       3      12
      18       4      12      33       5       0      12       6     105     108
       1     105     111       2      96     102       7      90      96       8
      84      90       8      78      84       8      75      78       8      75
     102       9      69      75      10      63      69      11      60      63
      12      60     102      13      51      60      14      45      51       4
      45     105       5      39      45      15     147     150       1     147
     153       2     123     129       4     123     141       3     117     123
       4     117     147       5     111     117      15     219     222       1
     219     225       2     210     216       7     204     210       8     198
     204       8     192     198       8     189     192       8     189     216
       9     183     189      10     177     183      11     174     177      12
     174     216      13     165     174      14     159     165       4     159
     219       5     153     159      15     264     267       1     264     270
       2     255     258      16     255     261      16     246     255       5
     237     246       4     231     237       4     231     264       5     225
     231      15     306     309       1     306     312       2     291     294
       1     291     297       2     282     291       5     276     282       4
     276     306       5     270     276      15     327     330       1     327
     333       2     318     327       5     312     318      15     393     396
       1     393     399       2     372     381       6     363     372       4
     354     363       4     345     354       4     339     345       4     339
     393       5     333     339      15     465     468       1     465     471
       2     456     462       7     450     456       8     444     450       8
     438     444       8     435     438       8     435     462       9     429
     435      10     423     429      11     420     423      12     420     462
      13     411     420      14     405     411       4     405     465       5
     399     405      15     507     510       1     507     513       2     483
     489       4     483     501       3     477     483       4     477     507
       5     471     477      15     579     582       1     579     585       2
     570     576       7     564     570       8     558     564       8     552
     558       8     549     552       8     549     576       9     543     549
      10     537     543      11     534     537      12     534     576      13
     525     534      14     519     525       4     519     579       5     513
     519      15     645     648       1     645     651       2     624     633
       6     615     624       4     606     615       4     597     606       4
     591     597       4     591     645       5     585     591      15     696
     699      21     693     696      21     693     705      22     690     693
      21     687     690      21     687     702      22     684     687      21
     684     699      21     678     684      23     672     675      21     669
     672      21     669     708      22     666     669      21     663     666
      21     663     681      24     660     663      21     660     675      21
     660     678      23
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      33      39      42      26      24      18      27       4      21      18
      24      27      21      18      27       4      18      27      30      28
      15      12      18       4      15      12      33       4      12      18
      21       4      12      18      24       4       9       0      12       4
       6       0       9      27       6       0      12       4       3       0
       6      27       3       0       9      27       3       0      12       4
       0      12      15       4     105     111     114      26      99      96
     102      26      93      90      96      26      90      96      99      26
      87      84      90      26      84      90      93      26      81      78
      84      26      78      84      87      26      75      78      81      26
      72      69      75      29      66      63      69      26      63      69
      72      26      60      63      66      26      57      51      60       4
      54      51      57      27      54      51      60       4      48      45
      51       4      48      45     105       4      45      51      54       4
      45      51      57       4      42      39      45      30      39      45
      48       4     147     153     156      26     135     129     138      27
     132     129     135      27     132     129     138      27     126     123
     129       4     126     123     141       4     123     129     132       4
     123     129     135       4     123     129     138       4     123     141
     144      28     120     117     123       4     120     117     147       4
     117     123     126       4     114     111     117      30     111     117
     120       4     219     225     228      26     213     210     216      26
     207     204     210      26     204     210     213      26     201     198
     204      26     198     204     207      26     195     192     198      26
     192     198     201      26     189     192     195      26     186     183
     189      29     180     177     183      26     177     183     186      26
     174     177     180      26     171     165     174       4     168     165
     171      27     168     165     174       4     162     159     165       4
     162     159     219       4     159     165     168       4     159     165
     171       4     156     153     159      30     153     159     162       4
     264     270     273      26     252     246     255       4     249     246
     252      27     249     246     255       4     243     237     246       4
     240     237     243      27     240     237     246       4     237     246
     249       4     237     246     252       4     234     231     237       4
     234     231     264       4     231     237     240       4     231     237
     243       4     228     225     231      30     225     231     234       4
     306     312     315      26     300     297     303      31     291     297
     300      26     291     297     303      26     288     282     291       4
     285     282     288      27     285     282     291       4     279     276
     282       4     279     276     306       4     276     282     285       4
     276     282     288       4     273     270     276      30     270     276
     279       4     327     333     336      26     324     318     327       4
     321     318     324      27     321     318     327       4     315     312
     318      30     312     318     321       4     312     318     324       4
     393     399     402      26     387     381     390      27     384     381
     387      27     384     381     390      27     378     372     381       4
     375     372     378      27     375     372     381       4     372     381
     384       4     372     381     387       4     372     381     390       4
     369     363     372       4     366     363     369      27     366     363
     372       4     363     372     375       4     363     372     378       4
     360     354     363       4     357     354     360      27     357     354
     363       4     354     363     366       4     354     363     369       4
     351     345     354       4     348     345     351      27     348     345
     354       4     345     354     357       4     345     354     360       4
     342     339     345       4     342     339     393       4     339     345
     348       4     339     345     351       4     336     333     339      30
     333     339     342       4     465     471     474      26     459     456
     462      26     453     450     456      26     450     456     459      26
     447     444     450      26     444     450     453      26     441     438
     444      26     438     444     447      26     435     438     441      26
     432     429     435      29     426     423     429      26     423     429
     432      26     420     423     426      26     417     411     420       4
     414     411     417      27     414     411     420       4     408     405
     411       4     408     405     465       4     405     411     414       4
     405     411     417       4     402     399     405      30     399     405
     408       4     507     513     516      26     495     489     498      27
     492     489     495      27     492     489     498      27     486     483
     489       4     486     483     501       4     483     489     492       4
     483     489     495       4     483     489     498       4     483     501
     504      28     480     477     483       4     480     477     507       4
     477     483     486       4     474     471     477      30     471     477
     480       4     579     585     588      26     573     570     576      26
     567     564     570      26     564     570     573      26     561     558
     564      26     558     564     567      26     555     552     558      26
     552     558     561      26     549     552     555      26     546     543
     549      29     540     537     543      26     537     543     546      26
     534     537     540      26     531     525     534       4     528     525
     531      27     528     525     534       4     522     519     525       4
     522     519     579       4     519     525     528       4     519     525
     531       4     516     513     519      30     513     519     522       4
     645     651     654      26     645     651     657      26     639     633
     642      27     636     633     639      27     636     633     642      27
     630     624     633       4     627     624     630      27     627     624
     633       4     624     633     636       4     624     633     639       4
     624     633     642       4     621     615     624       4     618     615
     621      27     618     615     624       4     615     624     627       4
     615     624     630       4     612     606     615       4     609     606
     612      27     609     606     615       4     606     615     618       4
     606     615     621       4     603     597     606       4     600     597
     603      27     600     597     606       4     597     606     609       4
     597     606     612       4     594     591     597       4     594     591
     645       4     591     597     600       4     591     597     603       4
     588     585     591      30     585     591     594       4     654     651
     657      31     699     696     726      37     696     699     729      37
     693     690     723      37     693     696     726      37     687     690
     723      37     684     699     729      37     675     672     714      37
     672     675     717      37     669     666     711      37     669     672
     714      37     663     666     711      37     663     681     720      38
     660     675     717      37
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      36      33      39       1      33      39      45       2      18      12
      33       3      12      18      27       4      12      33      36       5
      12      33      39       6       0      12      18       7       0      12
      33       7     108     105     111       1     105     111     117       2
      90      96     102       8      84      90      96       8      78      75
     102       9      78      84      90       8      75      78      84       8
      75     102      96      10      69      75      78      11      69      75
     102      12      63      60     102      13      63      69      75      14
      60      63      69      15      60     102      75      16      60     102
      96      17      51      45     105       3      51      60      63      18
      51      60     102      19      45      51      60      20      45     105
     108       5      45     105     111       6      39      45      51      21
      39      45     105      22     150     147     153       1     147     153
     159       2     129     123     141       4     123     117     147       3
     117     123     129      23     117     123     141       4     117     147
     150       5     117     147     153       6     111     117     123      21
     111     117     147      22     222     219     225       1     219     225
     231       2     204     210     216       8     198     204     210       8
     192     189     216       9     192     198     204       8     189     192
     198       8     189     216     210      10     183     189     192      11
     183     189     216      12     177     174     216      13     177     183
     189      14     174     177     183      15     174     216     189      16
     174     216     210      17     165     159     219       3     165     174
     177      18     165     174     216      19     159     165     174      20
     159     219     222       5     159     219     225       6     153     159
     165      21     153     159     219      22     267     264     270       1
     264     270     276       2     258     255     261      24     246     255
     258      25     246     255     261      25     237     231     264       3
     237     246     255       3     231     237     246      23     231     264
     267       5     231     264     270       6     225     231     237      21
     225     231     264      22     309     306     312       1     306     312
     318       2     294     291     297       1     282     276     306       3
     282     291     294       5     282     291     297       6     276     282
     291       3     276     306     309       5     276     306     312       6
     270     276     282      21     270     276     306      22     330     327
     333       1     327     333     339       2     318     327     330       5
     318     327     333       6     312     318     327      22     396     393
     399       1     393     399     405       2     363     372     381       7
     354     363     372      23     345     339     393       3     345     354
     363      23     339     345     354      23     339     393     396       5
     339     393     399       6     333     339     345      21     333     339
     393      22     468     465     471       1     465     471     477       2
     450     456     462       8     444     450     456       8     438     435
     462       9     438     444     450       8     435     438     444       8
     435     462     456      10     429     435     438      11     429     435
     462      12     423     420     462      13     423     429     435      14
     420     423     429      15     420     462     435      16     420     462
     456      17     411     405     465       3     411     420     423      18
     411     420     462      19     405     411     420      20     405     465
     468       5     405     465     471       6     399     405     411      21
     399     405     465      22     510     507     513       1     507     513
     519       2     489     483     501       4     483     477     507       3
     477     483     489      23     477     483     501       4     477     507
     510       5     477     507     513       6     471     477     483      21
     471     477     507      22     582     579     585       1     579     585
     591       2     564     570     576       8     558     564     570       8
     552     549     576       9     552     558     564       8     549     552
     558       8     549     576     570      10     543     549     552      11
     543     549     576      12     537     534     576      13     537     543
     549      14     534     537     543      15     534     576     549      16
     534     576     570      17     525     519     579       3     525     534
     537      18     525     534     576      19     519     525     534      20
     519     579     582       5     519     579     585       6     513     519
     525      21     513     519     579      22     648     645     651       1
     615     624     633       7     606     615     624      23     597     591
     645       3     597     606     615      23     591     597     606      23
     591     645     648       5     591     645     651       6     585     591
     597      21     585     591     645      22     696     693     705      32
     693     696     699      33     690     687     702      32     690     693
     696      33     690     693     705      32     687     684     699      33
     687     690     693      33     684     687     690      33     684     687
     702      32     684     699     696      33     678     684     687      34
     678     684     699      34     675     660     678      34     672     669
     708      32     669     672     675      33     666     663     681      35
     666     669     672      33     666     669     708      32     663     660
     675      33     663     660     678      34     663     666     669      33
     660     663     666      33     660     663     681      35     660     675
     672      33     660     678     684      36
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      36      33      39      42       2      36      33     -39      42       1
      33      39      45      48      10      24      18      12      33       9
      24      18      27      30      28      21      18      12      33       9
      21      18      27      30      28      15      12      18      21       9
      15      12      18      24       9      15      12      18      27       9
      15      12      33      36      10      15      12      33      39      10
      12      18      27      30      29      12      18     -27      30      30
      12      33      39      42       1       9       0      12      15       9
       9       0      12      18       9       9       0      12      33       9
       6       0      12      15       9       6       0      12      18       9
       6       0      12      33       9       3       0      12      15       9
       3       0      12      18       9       3       0      12      33       9
       0      12      18      21       9       0      12      18      24       9
     108     105     111     114       2     108     105    -111     114       1
     105     111     117     120      10      93      90      96      99      13
      93      90      96     102      13      87      84      90      93      13
      87      84      90      96      13      84      90      96      99      13
      81      78      75     102      13      81      78      84      87      13
      81      78      84      90      13      78      84      90      93      13
      75      78      84      87      13      75     102      96      99      15
      72      69      75      78      18      72      69      75     102      18
      69      75      78      81      13      66      63      60     102      16
      66      63      69      72      19      66      63      69      75      19
      60      63      69      72      19      60     102      96      99      15
      57      51      45     105       9      57      51      60      63      10
      57      51      60     102      10      54      51      45     105       9
      54      51      60      63      10      54      51      60     102      10
      51      60      63      66      16      48      45      51      54       9
      48      45      51      57       9      48      45      51      60       9
      48      45     105     108      31      48      45    -105     108      10
      48      45    -105     108      32      48      45     105     111      10
      45     105     111     114       1      42      39      45      48      10
      42      39      45      51      10      42      39      45     105      10
      39      45      51      54       9      39      45      51      57       9
     150     147     153     156       2     150     147    -153     156       1
     147     153     159     162      10     138     129     123     141      29
     138     129    -123     141      33     135     129     123     141      29
     135     129    -123     141      33     132     129     123     141      29
     132     129    -123     141      33     129     123     141     144      29
     129     123    -141     144      30     126     123     117     147       9
     126     123     129     132       9     126     123     129     135       9
     126     123     129     138       9     126     123     141     144      28
     120     117     123     126       9     120     117     123     129       9
     120     117     123     141      29     120     117    -123     141      33
     120     117     147     150      31     120     117    -147     150      10
     120     117    -147     150      32     120     117     147     153      10
     117     123     129     132      30     117     123     129     135      30
     117     123     129     138      30     117     123     141     144      29
     117     123    -141     144      30     117     147     153     156       1
     114     111     117     120      10     114     111     117     123      10
     114     111     117     147      10     111     117     123     126       9
     222     219     225     228       2     222     219    -225     228       1
     219     225     231     234      10     207     204     210     213      13
     207     204     210     216      13     201     198     204     207      13
     201     198     204     210      13     198     204     210     213      13
     195     192     189     216      13     195     192     198     201      13
     195     192     198     204      13     192     198     204     207      13
     189     192     198     201      13     189     216     210     213      15
     186     183     189     192      18     186     183     189     216      18
     183     189     192     195      13     180     177     174     216      16
     180     177     183     186      19     180     177     183     189      19
     174     177     183     186      19     174     216     210     213      15
     171     165     159     219       9     171     165     174     177      10
     171     165     174     216      10     168     165     159     219       9
     168     165     174     177      10     168     165     174     216      10
     165     174     177     180      16     162     159     165     168       9
     162     159     165     171       9     162     159     165     174       9
     162     159     219     222      31     162     159    -219     222      10
     162     159    -219     222      32     162     159     219     225      10
     159     219     225     228       1     156     153     159     162      10
     156     153     159     165      10     156     153     159     219      10
     153     159     165     168       9     153     159     165     171       9
     267     264     270     273       2     267     264    -270     273       1
     264     270     276     279      10     252     246     255     258      10
     252     246     255     261      10     249     246     255     258      10
     249     246     255     261      10     243     237     231     264       9
     243     237     246     249      34     243     237     246     252      34
     243     237     246     255       9     240     237     231     264       9
     240     237     246     249      34     240     237     246     252      34
     240     237     246     255       9     234     231     237     240       9
     234     231     237     243       9     234     231     237     246       9
     234     231     264     267      31     234     231    -264     267      10
     234     231    -264     267      32     234     231     264     270      10
     231     237     246     249      30     231     237     246     252      30
     231     264     270     273       1     228     225     231     234      10
     228     225     231     237      10     228     225     231     264      10
     225     231     237     240       9     225     231     237     243       9
     309     306     312     315       2     309     306    -312     315       1
     306     312     318     321      10     306     312     318     324      10
     294     291     297     300       2     294     291    -297     300       1
     294     291     297     303       2     294     291    -297     303       1
     288     282     276     306       9     288     282     291     294      31
     288     282    -291     294      10     288     282    -291     294      32
     288     282     291     297      10     285     282     276     306       9
     285     282     291     294      31     285     282    -291     294      10
     285     282    -291     294      32     285     282     291     297      10
     282     291     297     300       1     282     291     297     303       1
     279     276     282     285       9     279     276     282     288       9
     279     276     282     291       9     279     276     306     309      31
     279     276    -306     309      10     279     276    -306     309      32
     279     276     306     312      10     276     306     312     315       1
     273     270     276     279      10     273     270     276     282      10
     273     270     276     306      10     270     276     282     285       9
     270     276     282     288       9     330     327     333     336       2
     330     327    -333     336       1     327     333     339     342      10
     324     318     327     330      31     324     318    -327     330      10
     324     318    -327     330      32     324     318     327     333      10
     321     318     327     330      31     321     318    -327     330      10
     321     318    -327     330      32     321     318     327     333      10
     318     327     333     336       1     315     312     318     321      10
     315     312     318     324      10     315     312     318     327      10
     396     393     399     402       2     396     393    -399     402       1
     393     399     405     408      10     378     372     381     384       9
     378     372     381     387       9     378     372     381     390       9
     375     372     381     384       9     375     372     381     387       9
     375     372     381     390       9     369     363     372     375       9
     369     363     372     378       9     369     363     372     381       9
     366     363     372     375       9     366     363     372     378       9
     366     363     372     381       9     363     372     381     384       9
     363     372     381     387       9     363     372     381     390       9
     360     354     363     366      34     360     354     363     369      34
     360     354     363     372      30     357     354     363     366      34
     357     354     363     369      34     357     354     363     372      30
     354     363     372     375       9     354     363     372     378       9
     351     345     339     393       9     351     345     354     357      34
     351     345     354     360      34     351     345     354     363      30
     348     345     339     393       9     348     345     354     357      34
     348     345     354     360      34     348     345     354     363      30
     345     354     363     366      30     345     354     363     369      30
     342     339     345     348       9     342     339     345     351       9
     342     339     345     354       9     342     339     393     396      31
     342     339    -393     396      10     342     339    -393     396      32
     342     339     393     399      10     339     345     354     357      30
     339     345     354     360      30     339     393     399     402       1
     336     333     339     342      10     336     333     339     345      10
     336     333     339     393      10     333     339     345     348       9
     333     339     345     351       9     468     465     471     474       2
     468     465    -471     474       1     465     471     477     480      10
     453     450     456     459      13     453     450     456     462      13
     447     444     450     453      13     447     444     450     456      13
     444     450     456     459      13     441     438     435     462      13
     441     438     444     447      13     441     438     444     450      13
     438     444     450     453      13     435     438     444     447      13
     435     462     456     459      15     432     429     435     438      18
     432     429     435     462      18     429     435     438     441      13
     426     423     420     462      16     426     423     429     432      19
     426     423     429     435      19     420     423     429     432      19
     420     462     456     459      15     417     411     405     465       9
     417     411     420     423      10     417     411     420     462      10
     414     411     405     465       9     414     411     420     423      10
     414     411     420     462      10     411     420     423     426      16
     408     405     411     414       9     408     405     411     417       9
     408     405     411     420       9     408     405     465     468      31
     408     405    -465     468      10     408     405    -465     468      32
     408     405     465     471      10     405     465     471     474       1
     402     399     405     408      10     402     399     405     411      10
     402     399     405     465      10     399     405     411     414       9
     399     405     411     417       9     510     507     513     516       2
     510     507    -513     516       1     507     513     519     522      10
     498     489     483     501      29     498     489    -483     501      33
     495     489     483     501      29     495     489    -483     501      33
     492     489     483     501      29     492     489    -483     501      33
     489     483     501     504      29     489     483    -501     504      30
     486     483     477     507       9     486     483     489     492       9
     486     483     489     495       9     486     483     489     498       9
     486     483     501     504      28     480     477     483     486       9
     480     477     483     489       9     480     477     483     501      29
     480     477    -483     501      33     480     477     507     510      31
     480     477    -507     510      10     480     477    -507     510      32
     480     477     507     513      10     477     483     489     492      30
     477     483     489     495      30     477     483     489     498      30
     477     483     501     504      29     477     483    -501     504      30
     477     507     513     516       1     474     471     477     480      10
     474     471     477     483      10     474     471     477     507      10
     471     477     483     486       9     582     579     585     588       2
     582     579    -585     588       1     579     585     591     594      10
     567     564     570     573      13     567     564     570     576      13
     561     558     564     567      13     561     558     564     570      13
     558     564     570     573      13     555     552     549     576      13
     555     552     558     561      13     555     552     558     564      13
     552     558     564     567      13     549     552     558     561      13
     549     576     570     573      15     546     543     549     552      18
     546     543     549     576      18     543     549     552     555      13
     540     537     534     576      16     540     537     543     546      19
     540     537     543     549      19     534     537     543     546      19
     534     576     570     573      15     531     525     519     579       9
     531     525     534     537      10     531     525     534     576      10
     528     525     519     579       9     528     525     534     537      10
     528     525     534     576      10     525     534     537     540      16
     522     519     525     528       9     522     519     525     531       9
     522     519     525     534       9     522     519     579     582      31
     522     519    -579     582      10     522     519    -579     582      32
     522     519     579     585      10     519     579     585     588       1
     516     513     519     522      10     516     513     519     525      10
     516     513     519     579      10     513     519     525     528       9
     513     519     525     531       9     648     645     651     654       2
     648     645    -651     654       1     648     645     651     657       2
     648     645    -651     657       1     630     624     633     636       9
     630     624     633     639       9     630     624     633     642       9
     627     624     633     636       9     627     624     633     639       9
     627     624     633     642       9     621     615     624     627       9
     621     615     624     630       9     621     615     624     633       9
     618     615     624     627       9     618     615     624     630       9
     618     615     624     633       9     615     624     633     636       9
     615     624     633     639       9     615     624     633     642       9
     612     606     615     618      34     612     606     615     621      34
     612     606     615     624      30     609     606     615     618      34
     609     606     615     621      34     609     606     615     624      30
     606     615     624     627       9     606     615     624     630       9
     603     597     591     645       9     603     597     606     609      34
     603     597     606     612      34     603     597     606     615      30
     600     597     591     645       9     600     597     606     609      34
     600     597     606     612      34     600     597     606     615      30
     597     606     615     618      30     597     606     615     621      30
     594     591     597     600       9     594     591     597     603       9
     594     591     597     606       9     594     591     645     648      31
     594     591    -645     648      10     594     591    -645     648      32
     594     591     645     651      10     591     597     606     609      30
     591     597     606     612      30     591     645     651     654       1
     591     645     651     657       1     588     585     591     594      10
     588     585     591     597      10     588     585     591     645      10
     585     591     597     600       9     585     591     597     603       9
      90     102     -96     -99      27      84      96     -90     -93      27
      78      90     -84     -87      27      75      84     -78     -81      27
      63      75     -69     -72      35      60      69     -63     -66      27
      33      45     -39     -42      27     105     117    -111    -114      27
     204     216    -210    -213      27     198     210    -204    -207      27
     192     204    -198    -201      27     189     198    -192    -195      27
     177     189    -183    -186      35     174     183    -177    -180      27
     147     159    -153    -156      27     219     231    -225    -228      27
     291     300    -297    -303      35     264     276    -270    -273      27
     306     318    -312    -315      27     327     339    -333    -336      27
     450     462    -456    -459      27     444     456    -450    -453      27
     438     450    -444    -447      27     435     444    -438    -441      27
     423     435    -429    -432      35     420     429    -423    -426      27
     393     405    -399    -402      27     465     477    -471    -474      27
     564     576    -570    -573      27     558     570    -564    -567      27
     552     564    -558    -561      27     549     558    -552    -555      27
     537     549    -543    -546      35     534     543    -537    -540      27
     507     519    -513    -516      27     579     591    -585    -588      27
     645     654    -651    -657      35     726     696     699     729      13
     714     672     675     717      13     708     669     666     711      13
     708     669     672     714      13     705     693     690     723      13
     705     693     696     726      13     702     687     690     723      13
     696     693     690     723      13     693     696     699     729      13
     690     693     696     726      13     687     684     699     729      13
     684     687     690     723      13     684     699     696     726      13
     681     663     666     711      13     678     660     675     717      13
     678     684     699     729      13     672     669     666     711      13
     669     672     675     717      13     666     663     681     720      36
     666     669     672     714      13     663     660     675     717      13
     660     663     666     711      13     660     663     681     720      36
     660     675     672     714      13     684     696    -699    -729      37
     693     699    -696    -726      37     687     693    -690    -723      37
     660     672    -675    -717      37     669     675    -672    -714      37
     663     669    -666    -711      37
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
      36      33      39      45       1      33      39      45      51       2
      33      39     -45      51       3      33      39     -45      51       4
      33      39     -45      51       5      33      39      45     105       6
      33      39     -45     105       7      33      39     -45     105       8
      33      39     -45     105       5      27      18      12      33       9
      18      12      33      36      10      18      12      33      39      11
      18      12     -33      39      12      18      12     -33      39       4
      18      12     -33      39       5      12      33      39      45       1
       0      12      18      27       9       0      12      33      36      10
       0      12      33      39      10     108     105     111     117       1
     105     111     117     123       2     105     111    -117     123       3
     105     111    -117     123       4     105     111    -117     123       5
     105     111     117     147       6     105     111    -117     147       7
     105     111    -117     147       8     105     111    -117     147       5
      84      78      75     102      13      84      90     -96     102      13
      78      75     102      96      14      78      84     -90      96      13
      75      78      84      90      13      75     102     -96      90      15
      69      63     -60     102      16      69      75      78      84      13
      69      75     102      96      14      63      60    -102      75      17
      63      60     102      96      17      63      69      75      78      18
      63      69     -75     102      18      60      51      45     105       9
      60      63     -69      75      19      60     102     -75      69      14
      60     102      75      78      14      60     102      96      90      15
      51      45     105     108      10      51      45     105     111      11
      51      45    -105     111      12      51      45    -105     111       4
      51      45    -105     111       5      51      60      63      69      16
      51      60     102      75      17      51      60     102      96      17
      45      51      60      63      10      45      51      60     102      10
      45     105     111     117       1      39      45      51      60       9
      39      45     105     108      10      39      45     105     111      20
      39      45    -105     111      21      39      45    -105     111      22
      39      45    -105     111       5     150     147     153     159       1
     147     153     159     165       2     147     153    -159     165       3
     147     153    -159     165       4     147     153    -159     165       5
     147     153     159     219       6     147     153    -159     219       7
     147     153    -159     219       8     147     153    -159     219       5
     141     123     117     147       9     129     123     117     147       9
     123     117     147     150      10     123     117     147     153      11
     123     117    -147     153      12     123     117    -147     153       4
     123     117    -147     153       5     117     147     153     159       1
     111     117     123     129       9     111     117     123     141       9
     111     117     147     150      10     111     117     147     153      20
     111     117    -147     153      21     111     117    -147     153      22
     111     117    -147     153       5     222     219     225     231       1
     219     225     231     237       2     219     225    -231     237       3
     219     225    -231     237       4     219     225    -231     237       5
     219     225     231     264       6     219     225    -231     264       7
     219     225    -231     264       8     219     225    -231     264       5
     198     192     189     216      13     198     204    -210     216      13
     192     189     216     210      14     192     198    -204     210      13
     189     192     198     204      13     189     216    -210     204      15
     183     177    -174     216      16     183     189     192     198      13
     183     189     216     210      14     177     174    -216     189      17
     177     174     216     210      17     177     183     189     192      18
     177     183    -189     216      18     174     165     159     219       9
     174     177    -183     189      19     174     216    -189     183      14
     174     216     189     192      14     174     216     210     204      15
     165     159     219     222      10     165     159     219     225      11
     165     159    -219     225      12     165     159    -219     225       4
     165     159    -219     225       5     165     174     177     183      16
     165     174     216     189      17     165     174     216     210      17
     159     165     174     177      10     159     165     174     216      10
     159     219     225     231       1     153     159     165     174       9
     153     159     219     222      10     153     159     219     225      20
     153     159    -219     225      21     153     159    -219     225      22
     153     159    -219     225       5     267     264     270     276       1
     264     270     276     282       2     264     270    -276     282       3
     264     270    -276     282       4     264     270    -276     282       5
     264     270     276     306       6     264     270    -276     306       7
     264     270    -276     306       8     264     270    -276     306       5
     246     237     231     264       9     237     231     264     267      10
     237     231     264     270      11     237     231    -264     270      12
     237     231    -264     270       4     237     231    -264     270       5
     237     246     255     258      10     237     246     255     261      10
     231     237     246     255       9     231     264     270     276       1
     225     231     237     246       9     225     231     264     267      10
     225     231     264     270      20     225     231    -264     270      21
     225     231    -264     270      22     225     231    -264     270       5
     309     306     312     318       1     306     312     318     327       6
     306     312    -318     327       7     306     312    -318     327       8
     306     312    -318     327       5     291     282     276     306       9
     282     276     306     309      10     282     276     306     312      11
     282     276    -306     312      12     282     276    -306     312       4
     282     276    -306     312       5     276     282     291     294      10
     276     282     291     297      11     276     282    -291     297      12
     276     282    -291     297       4     276     282    -291     297       5
     276     306     312     318       1     270     276     282     291       9
     270     276     306     309      10     270     276     306     312      20
     270     276    -306     312      21     270     276    -306     312      22
     270     276    -306     312       5     330     327     333     339       1
     327     333     339     345       2     327     333    -339     345       3
     327     333    -339     345       4     327     333    -339     345       5
     327     333     339     393       6     327     333    -339     393       7
     327     333    -339     393       8     327     333    -339     393       5
     318     327     333     339       1     312     318     327     330      10
     312     318     327     333      20     312     318    -327     333      21
     312     318    -327     333      22     312     318    -327     333       5
     396     393     399     405       1     393     399     405     411       2
     393     399    -405     411       3     393     399    -405     411       4
     393     399    -405     411       5     393     399     405     465       6
     393     399    -405     465       7     393     399    -405     465       8
     393     399    -405     465       5     354     345     339     393       9
     354     363     372     381       9     345     339     393     396      10
     345     339     393     399      11     345     339    -393     399      12
     345     339    -393     399       4     345     339    -393     399       5
     345     354     363     372      23     345     354    -363     372      24
     345     354    -363     372      25     339     345     354     363      23
     339     345    -354     363      24     339     345    -354     363      25
     339     393     399     405       1     333     339     345     354       9
     333     339     393     396      10     333     339     393     399      20
     333     339    -393     399      21     333     339    -393     399      22
     333     339    -393     399       5     468     465     471     477       1
     465     471     477     483       2     465     471    -477     483       3
     465     471    -477     483       4     465     471    -477     483       5
     465     471     477     507       6     465     471    -477     507       7
     465     471    -477     507       8     465     471    -477     507       5
     444     438     435     462      13     444     450    -456     462      13
     438     435     462     456      14     438     444    -450     456      13
     435     438     444     450      13     435     462    -456     450      15
     429     423    -420     462      16     429     435     438     444      13
     429     435     462     456      14     423     420    -462     435      17
     423     420     462     456      17     423     429     435     438      18
     423     429    -435     462      18     420     411     405     465       9
     420     423    -429     435      19     420     462    -435     429      14
     420     462     435     438      14     420     462     456     450      15
     411     405     465     468      10     411     405     465     471      11
     411     405    -465     471      12     411     405    -465     471       4
     411     405    -465     471       5     411     420     423     429      16
     411     420     462     435      17     411     420     462     456      17
     405     411     420     423      10     405     411     420     462      10
     405     465     471     477       1     399     405     411     420       9
     399     405     465     468      10     399     405     465     471      20
     399     405    -465     471      21     399     405    -465     471      22
     399     405    -465     471       5     510     507     513     519       1
     507     513     519     525       2     507     513    -519     525       3
     507     513    -519     525       4     507     513    -519     525       5
     507     513     519     579       6     507     513    -519     579       7
     507     513    -519     579       8     507     513    -519     579       5
     501     483     477     507       9     489     483     477     507       9
     483     477     507     510      10     483     477     507     513      11
     483     477    -507     513      12     483     477    -507     513       4
     483     477    -507     513       5     477     507     513     519       1
     471     477     483     489       9     471     477     483     501       9
     471     477     507     510      10     471     477     507     513      20
     471     477    -507     513      21     471     477    -507     513      22
     471     477    -507     513       5     582     579     585     591       1
     579     585     591     597       2     579     585    -591     597       3
     579     585    -591     597       4     579     585    -591     597       5
     579     585     591     645       6     579     585    -591     645       7
     579     585    -591     645       8     579     585    -591     645       5
     558     552     549     576      13     558     564    -570     576      13
     552     549     576     570      14     552     558    -564     570      13
     549     552     558     564      13     549     576    -570     564      15
     543     537    -534     576      16     543     549     552     558      13
     543     549     576     570      14     537     534    -576     549      17
     537     534     576     570      17     537     543     549     552      18
     537     543    -549     576      18     534     525     519     579       9
     534     537    -543     549      19     534     576    -549     543      14
     534     576     549     552      14     534     576     570     564      15
     525     519     579     582      10     525     519     579     585      11
     525     519    -579     585      12     525     519    -579     585       4
     525     519    -579     585       5     525     534     537     543      16
     525     534     576     549      17     525     534     576     570      17
     519     525     534     537      10     519     525     534     576      10
     519     579     585     591       1     513     519     525     534       9
     513     519     579     582      10     513     519     579     585      20
     513     519    -579     585      21     513     519    -579     585      22
     513     519    -579     585       5     606     597     591     645       9
     606     615     624     633       9     597     591     645     648      10
     597     591     645     651      11     597     591    -645     651      12
     597     591    -645     651       4     597     591    -645     651       5
     597     606     615     624      23     597     606    -615     624      24
     597     606    -615     624      25     591     597     606     615      23
     591     597    -606     615      24     591     597    -606     615      25
     585     591     597     606       9     585     591     645     648      10
     585     591     645     651      20     585     591    -645     651      21
     585     591    -645     651      22     585     591    -645     651       5
      12      39     -33     -36      26      45     111    -105    -108      26
     102      51     -60     -63      27     117     153    -147    -150      26
     159     225    -219    -222      26     216     165    -174    -177      27
     231     270    -264    -267      26     246     258    -255    -261      26
     276     312    -306    -309      26     282     297    -291    -294      26
     318     333    -327    -330      26     339     399    -393    -396      26
     405     471    -465    -468      26     462     411    -420    -423      27
     477     513    -507    -510      26     519     585    -579    -582      26
     576     525    -534    -537      27     591     651    -645    -648      26
     699     684     687     702      13     699     696     693     705      13
     693     690     687     702      13     690     687     684     699      13
     690     693    -696     699      13     687     684     699     696      13
     687     690    -693     696      13     687     690     693     705      13
     684     687     690     693      13     684     699    -696     693      13
     678     660     663     681      13     678     684     687     690      13
     678     684     687     702      13     678     684     699     696      13
     675     660     663     681      13     675     660     678     684      36
     675     672     669     708      13     672     675     660     678      13
     669     666     663     681      13     666     663     660     675      13
     666     663     660     678      13     666     669    -672     675      13
     663     660     675     672      13     663     660     678     684      36
     663     666    -669     672      13     663     666     669     708      13
     660     663     666     669      13     660     675    -672     669      13
     660     678     684     687      36     660     678     684     699      36
     690     696    -693    -705      37     684     690    -687    -702      37
     687     699    -684    -678      37     666     672    -669    -708      37
     660     666    -663    -681      37     678     660    -675    -663      37
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       8       9      10      12
      13      14       3       4       5       6       7      12       4       5
       6       7      12       5       6       7      12       6       7       8
       9      10      11      12      13      14      15      16       7       8
       9      10      12      13      14       8       9      10      11      12
      13      14       9      10      11      12      10      11      12      11
      12       0      13      14      15      16      17      18      36      14
      15      16      15      16      17      18      19      20      21      36
      37      38      16      17      18      36      17      18      19      20
      21      22      35      36      37      38      39      40      18      19
      20      21      36      37      38      19      20      21      22      23
      24      26      33      35      36      37      38      20      21      22
      35      36      21      22      35      36      22      23      24      25
      26      27      31      33      34      35      36      23      24      25
      26      27      33      35      24      25      26      35      25      26
      27      28      29      33      35      26      27      35      27      28
      29      30      31      33      34      35      28      29      30      31
      32      33      35      29      30      31      35      30      31      32
      33      34      35      31      32      33      32      33      34      35
      33      34      35      34      35      35       0      37      38      39
      40      41      42      50      38      39      40      39      40      41
      42      43      44      48      50      51      52      40      41      42
      50      41      42      43      44      45      46      47      48      49
      50      51      52      53      54      42      43      44      48      50
      51      52      43      44      45      46      47      48      49      50
      51      52      44      45      46      47      48      49      50      45
      46      47      48      49      50      46      47      48      47      48
      48      49      50       0      51      52      53      54      55      56
      74      52      53      54      53      54      55      56      57      58
      59      74      75      76      54      55      56      74      55      56
      57      58      59      60      73      74      75      76      77      78
      56      57      58      59      74      75      76      57      58      59
      60      61      62      64      71      73      74      75      76      58
      59      60      73      74      59      60      73      74      60      61
      62      63      64      65      69      71      72      73      74      61
      62      63      64      65      71      73      62      63      64      73
      63      64      65      66      67      71      73      64      65      73
      65      66      67      68      69      71      72      73      66      67
      68      69      70      71      73      67      68      69      73      68
      69      70      71      72      73      69      70      71      70      71
      72      73      71      72      73      72      73      73       0      75
      76      77      78      79      80      89      76      77      78      77
      78      79      80      81      82      83      89      90      91      78
      79      80      89      79      80      81      82      83      84      85
      86      89      90      91      92      93      80      81      82      83
      89      90      91      81      82      83      84      85      86      87
      88      89      90      91      82      83      84      85      86      89
      83      84      85      86      89      84      85      86      87      88
      89      85      86      87      88      86      87      88      87      88
      88       0      90      91      92      93      94      95     103      91
      92      93      92      93      94      95      96      97      98     103
     104     105      93      94      95     103      94      95      96      97
      98      99     100     103     104     105     106     107      95      96
      97      98     103     104     105      96      97      98      99     100
     101     102     103     104     105      97      98      99     100     103
      98      99     100     103      99     100     101     102     103     100
     101     102     101     102     102       0     104     105     106     107
     108     109     110     105     106     107     106     107     108     109
     110     111     112     107     108     109     110     108     109     110
     111     112     113     114     109     110     111     112     110     111
     112     111     112     113     114     115     116     132     112     113
     114     113     114     115     116     117     118     119     132     133
     134     114     115     116     132     115     116     117     118     119
     120     121     122     132     133     134     135     136     116     117
     118     119     132     133     134     117     118     119     120     121
     122     123     124     125     132     133     134     118     119     120
     121     122     132     119     120     121     122     132     120     121
     122     123     124     125     126     127     128     132     121     122
     123     124     125     122     123     124     125     123     124     125
     126     127     128     129     130     131     124     125     126     127
     128     125     126     127     128     126     127     128     129     130
     131     127     128     129     130     131     128     129     130     131
     129     130     131     130     131     131       0     133     134     135
     136     137     138     156     134     135     136     135     136     137
     138     139     140     141     156     157     158     136     137     138
     156     137     138     139     140     141     142     155     156     157
     158     159     160     138     139     140     141     156     157     158
     139     140     141     142     143     144     146     153     155     156
     157     158     140     141     142     155     156     141     142     155
     156     142     143     144     145     146     147     151     153     154
     155     156     143     144     145     146     147     153     155     144
     145     146     155     145     146     147     148     149     153     155
     146     147     155     147     148     149     150     151     153     154
     155     148     149     150     151     152     153     155     149     150
     151     155     150     151     152     153     154     155     151     152
     153     152     153     154     155     153     154     155     154     155
     155       0     157     158     159     160     161     162     170     158
     159     160     159     160     161     162     163     164     168     170
     171     172     160     161     162     170     161     162     163     164
     165     166     167     168     169     170     171     172     173     174
     162     163     164     168     170     171     172     163     164     165
     166     167     168     169     170     171     172     164     165     166
     167     168     169     170     165     166     167     168     169     170
     166     167     168     167     168     168     169     170       0     171
     172     173     174     175     176     194     172     173     174     173
     174     175     176     177     178     179     194     195     196     174
     175     176     194     175     176     177     178     179     180     193
     194     195     196     197     198     176     177     178     179     194
     195     196     177     178     179     180     181     182     184     191
     193     194     195     196     178     179     180     193     194     179
     180     193     194     180     181     182     183     184     185     189
     191     192     193     194     181     182     183     184     185     191
     193     182     183     184     193     183     184     185     186     187
     191     193     184     185     193     185     186     187     188     189
     191     192     193     186     187     188     189     190     191     193
     187     188     189     193     188     189     190     191     192     193
     189     190     191     190     191     192     193     191     192     193
     192     193     193       0     195     196     197     198     199     200
     216     196     197     198     197     198     199     200     201     202
     203     216     217     218     198     199     200     216     199     200
     201     202     203     204     205     206     216     217     218     219
     220     200     201     202     203     216     217     218     201     202
     203     204     205     206     207     208     209     216     217     218
     202     203     204     205     206     216     203     204     205     206
     216     204     205     206     207     208     209     210     211     212
     216     205     206     207     208     209     206     207     208     209
     207     208     209     210     211     212     213     214     215     208
     209     210     211     212     209     210     211     212     210     211
     212     213     214     215     211     212     213     214     215     212
     213     214     215     213     214     215     214     215     215       0
     217     218     219     220     218     219     220     219     220     220
       0     222     223     224     225     226     227     228     229     230
     234     238     239     240     241     223     224     225     226     227
     228     229     237     238     240     241     224     225     226     227
     228     237     238     239     241     225     226     228     237     238
     239     240     226     227     237     238     239     240     227     228
     229     237     239     240     228     229     230     231     233     234
     235     240     244     238     241     230     231     232     233     234
     235     242     243     244     231     232     233     234     235     236
     242     244     232     233     234     235     236     242     243     233
     234     235     236     242     243     244     234     236     242     243
     244     235     236     243     244     242     242     243     238     239
       0     240       0       0       0     244       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  CT  H1  H1  OH  HO  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  CT  H1  CT  HC  HC  HC  OH  HO  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  CT  
HC  HC  CT  HC  HC  C   O2  O2  C   O   N   H   CX  H1  CT  HC  HC  C   O   N   
H   H   C   O   N   H   CX  H1  H1  C   O   N   H   CX  H1  CT  HC  HC  CT  HC  
HC  CT  HC  HC  CT  HP  HP  N3  H   H   H   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  CT  H1  CT  HC  HC  HC  OH  HO  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  CT  
HC  HC  CT  HC  HC  CT  HC  HC  CT  HP  HP  N3  H   H   H   C   O   N   H   H   
ca  ca  ca  ca  ca  ca  os  oh  ca  ca  ca  ca  ca  ca  cl  cl  cl  ha  ha  ha  
ho  ha  ha  ha  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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   3   E   E   E   S   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   E   B   E   B   
E   E   M   E   M   E   M   E   E   M   E   M   E   M   E   3   E   E   3   E   
E   3   E   E   3   E   E   3   E   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   3   E   E   E   S   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   3   E   E   3   E   E   3   E   E   E   M   E   BLA BLA BLA 
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
BLA BLA BLA BLA 
%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       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       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       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       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)                                                                    
      14       2       3
%FLAG ATOMS_PER_MOLECULE                                                        
%FORMAT(10I8)                                                                   
     220      24
%FLAG BOX_DIMENSIONS                                                            
%FORMAT(5E16.8)                                                                 
  1.09471219E+02  4.24388485E+01  4.24388485E+01  4.24388485E+01
%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  1.50000000E+00
  8.00000000E-01  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  1.70000000E+00  1.30000000E+00
  1.30000000E+00  1.30000000E+00  1.50000000E+00  8.00000000E-01  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  1.30000000E+00  1.70000000E+00  1.50000000E+00  1.55000000E+00
  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.50000000E+00  1.55000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+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  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.30000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00
  1.30000000E+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  1.70000000E+00  1.30000000E+00
  1.30000000E+00  1.30000000E+00  1.50000000E+00  8.00000000E-01  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  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.30000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  1.70000000E+00  1.50000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00
  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
  1.70000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00  1.70000000E+00
  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
  1.70000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  8.00000000E-01  1.30000000E+00  1.30000000E+00  1.30000000E+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  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  7.20000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-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  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.90000000E-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  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  8.50000000E-01  7.20000000E-01
  8.50000000E-01  8.50000000E-01  7.90000000E-01  8.50000000E-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  7.20000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-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
  8.50000000E-01  7.90000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  7.90000000E-01  8.50000000E-01  8.50000000E-01
  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01
  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  8.00000000E-01
  8.00000000E-01  8.00000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
%FLAG RESIDUE_NUMBER                                                            
%FORMAT(20I4)                                                                   
   1   2   3   4   5   6   7   8   9  10  11  12  13 270