File: receptor.tz2.truncoct.parm7.save

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file content (1330 lines) | stat: -rw-r--r-- 106,574 bytes
%VERSION  VERSION_STAMP = V0001.000  DATE = 02/04/15  10:39:23                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
     220      12     104     123     233     169     481     372       0       0
    1211      13     123     169     372      31      68      35      23       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 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  3.36930327E+00  3.45859254E+00  3.45859254E+00  3.45859254E+00  1.03320441E+00
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  1.08841798E+01 -1.03484442E+01 -7.57501011E+00  4.95464337E+00 -7.08847470E-01
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  1.33769904E+01 -1.07402236E+01 -8.43692490E+00  4.21846245E+00  4.21846245E+00
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
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       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
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
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%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
%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
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7      11      16      22      29      37      46
      56      67       2       3       5       8      12      17      23      30
      38      47      57      68       4       5       6       9      13      18
      24      31      39      48      58      69       7       8       9      10
      14      19      25      32      40      49      59      70      11      12
      13      14      15      20      26      33      41      50      60      71
      16      17      18      19      20      21      27      34      42      51
      61      72      22      23      24      25      26      27      28      35
      43      52      62      73      29      30      31      32      33      34
      35      36      44      53      63      74      37      38      39      40
      41      42      43      44      45      54      64      75      46      47
      48      49      50      51      52      53      54      55      65      76
      56      57      58      59      60      61      62      63      64      65
      66      77      67      68      69      70      71      72      73      74
      75      76      77      78
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
SER TRP THR TRP GLU ASN GLY LYS TRP THR TRP LYS NHE 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      14      38      52      76      91     105     112     134     158
     172     196     218
%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  4.69000000E+02  4.47000000E+02
  4.28000000E+02  4.27000000E+02  5.46000000E+02  3.88000000E+02  3.17000000E+02
  3.37000000E+02  3.10000000E+02  6.56000000E+02  3.17000000E+02  3.67000000E+02
  5.53000000E+02  3.40000000E+02  3.40000000E+02  4.34000000E+02  3.67000000E+02
  4.34000000E+02  3.67000000E+02  3.40000000E+02  3.40000000E+02  4.34000000E+02
  3.40000000E+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  1.40000000E+00  1.41900000E+00
  1.38000000E+00  1.38100000E+00  1.35200000E+00  1.45900000E+00  1.49500000E+00
  1.44900000E+00  1.52600000E+00  1.25000000E+00  1.52200000E+00  1.47100000E+00
  9.60000000E-01  1.09000000E+00  1.09000000E+00  1.01000000E+00  1.08000000E+00
  1.01000000E+00  1.08000000E+00  1.09000000E+00  1.09000000E+00  1.01000000E+00
  1.09000000E+00
%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  8.00000000E+01  6.30000000E+01  6.30000000E+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
  5.00000000E+01  4.00000000E+01  8.00000000E+01  7.00000000E+01  6.30000000E+01
  8.00000000E+01  7.00000000E+01  6.30000000E+01  8.00000000E+01  4.00000000E+01
  5.00000000E+01  5.00000000E+01  3.50000000E+01  5.50000000E+01  5.00000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01  5.00000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01  5.00000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
  5.00000000E+01  5.00000000E+01  3.50000000E+01  3.50000000E+01  5.00000000E+01
  3.50000000E+01  5.00000000E+01  5.00000000E+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  1.94080696E+00  2.09439600E+00  2.09439600E+00
  2.14151991E+00  2.09439600E+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  1.91113635E+00  2.19911580E+00  2.04203610E+00  1.93906163E+00
  2.10137732E+00  2.03505478E+00  1.93906163E+00  1.94080696E+00  1.91113635E+00
  2.09439600E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00  1.91113635E+00
  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.14850123E+00  2.09439600E+00
  2.09439600E+00  2.09439600E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.91113635E+00  2.06018753E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.91113635E+00  2.09439600E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.91113635E+00  1.91113635E+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
%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
%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
%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
%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
%FLAG SOLTY                                                                     
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
%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
%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
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
      27      30      21      18      21      22      18      24      22      12
      15      23       0       3      24       0       6      24       0       9
      24      96      99      25      90      93      25      84      87      25
      78      81      25      69      72      26      63      66      27      51
      54      28      51      57      28      45      48      29      39      42
      30     141     144      21     129     132      28     129     135      28
     129     138      28     123     126      22     117     120      29     111
     114      30     210     213      25     204     207      25     198     201
      25     192     195      25     183     186      26     177     180      27
     165     168      28     165     171      28     159     162      29     153
     156      30     246     249      28     246     252      28     237     240
      28     237     243      28     231     234      29     225     228      30
     297     300      30     297     303      30     282     285      28     282
     288      28     276     279      29     270     273      30     318     321
      29     318     324      29     312     315      30     381     384      24
     381     387      24     381     390      24     372     375      31     372
     378      31     363     366      28     363     369      28     354     357
      28     354     360      28     345     348      28     345     351      28
     339     342      29     333     336      30     456     459      25     450
     453      25     444     447      25     438     441      25     429     432
      26     423     426      27     411     414      28     411     417      28
     405     408      29     399     402      30     501     504      21     489
     492      28     489     495      28     489     498      28     483     486
      22     477     480      29     471     474      30     570     573      25
     564     567      25     558     561      25     552     555      25     543
     546      26     537     540      27     525     528      28     525     531
      28     519     522      29     513     516      30     633     636      24
     633     639      24     633     642      24     624     627      31     624
     630      31     615     618      28     615     621      28     606     609
      28     606     612      28     597     600      28     597     603      28
     591     594      29     585     588      30     651     654      30     651
     657      30
%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       9      75
     102      10      69      75      11      63      69      12      60      63
      13      60     102      14      51      60      15      45      51       4
      45     105       5      39      45      16     147     150       1     147
     153       2     123     129      17     123     141       3     117     123
       4     117     147       5     111     117      16     219     222       1
     219     225       2     210     216       7     204     210       8     198
     204       8     192     198       8     189     192       9     189     216
      10     183     189      11     177     183      12     174     177      13
     174     216      14     165     174      15     159     165       4     159
     219       5     153     159      16     264     267       1     264     270
       2     255     258      18     255     261      18     246     255      19
     237     246      17     231     237       4     231     264       5     225
     231      16     306     309       1     306     312       2     291     294
       1     291     297       2     282     291      19     276     282       4
     276     306       5     270     276      16     327     330       1     327
     333       2     318     327       5     312     318      16     393     396
       1     393     399       2     372     381      20     363     372      17
     354     363      17     345     354      17     339     345       4     339
     393       5     333     339      16     465     468       1     465     471
       2     456     462       7     450     456       8     444     450       8
     438     444       8     435     438       9     435     462      10     429
     435      11     423     429      12     420     423      13     420     462
      14     411     420      15     405     411       4     405     465       5
     399     405      16     507     510       1     507     513       2     483
     489      17     483     501       3     477     483       4     477     507
       5     471     477      16     579     582       1     579     585       2
     570     576       7     564     570       8     558     564       8     552
     558       8     549     552       9     549     576      10     543     549
      11     537     543      12     534     537      13     534     576      14
     525     534      15     519     525       4     519     579       5     513
     519      16     645     648       1     645     651       2     624     633
      20     615     624      17     606     615      17     597     606      17
     591     597       4     591     645       5     585     591      16
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      33      39      42      36      24      18      27      37      21      18
      24      38      21      18      27      37      18      27      30      39
      15      12      18      40      15      12      33      41      12      18
      21      42      12      18      24      42       9       0      12      43
       6       0       9      44       6       0      12      43       3       0
       6      44       3       0       9      44       3       0      12      43
       0      12      15      45     105     111     114      36      99      96
     102      46      93      90      96      47      90      96      99      47
      87      84      90      47      84      90      93      47      81      78
      84      47      78      84      87      47      75      78      81      48
      72      69      75      49      66      63      69      50      63      69
      72      51      60      63      66      52      57      51      60      53
      54      51      57      54      54      51      60      53      48      45
      51      55      48      45     105      56      45      51      54      57
      45      51      57      57      42      39      45      58      39      45
      48      59     147     153     156      36     135     129     138      54
     132     129     135      54     132     129     138      54     126     123
     129      60     126     123     141      37     123     129     132      61
     123     129     135      61     123     129     138      61     123     141
     144      39     120     117     123      55     120     117     147      56
     117     123     126      42     114     111     117      58     111     117
     120      59     219     225     228      36     213     210     216      46
     207     204     210      47     204     210     213      47     201     198
     204      47     198     204     207      47     195     192     198      47
     192     198     201      47     189     192     195      48     186     183
     189      49     180     177     183      50     177     183     186      51
     174     177     180      52     171     165     174      53     168     165
     171      54     168     165     174      53     162     159     165      55
     162     159     219      56     159     165     168      57     159     165
     171      57     156     153     159      58     153     159     162      59
     264     270     273      36     252     246     255      62     249     246
     252      54     249     246     255      62     243     237     246      61
     240     237     243      54     240     237     246      61     237     246
     249      61     237     246     252      61     234     231     237      55
     234     231     264      56     231     237     240      57     231     237
     243      57     228     225     231      58     225     231     234      59
     306     312     315      36     300     297     303      63     291     297
     300      36     291     297     303      36     288     282     291      62
     285     282     288      54     285     282     291      62     279     276
     282      55     279     276     306      56     276     282     285      57
     276     282     288      57     273     270     276      58     270     276
     279      59     327     333     336      36     324     318     327      56
     321     318     324      64     321     318     327      56     315     312
     318      58     312     318     321      59     312     318     324      59
     393     399     402      36     387     381     390      44     384     381
     387      44     384     381     390      44     378     372     381      65
     375     372     378      66     375     372     381      65     372     381
     384      67     372     381     387      67     372     381     390      67
     369     363     372      61     366     363     369      54     366     363
     372      61     363     372     375      68     363     372     378      68
     360     354     363      61     357     354     360      54     357     354
     363      61     354     363     366      61     354     363     369      61
     351     345     354      61     348     345     351      54     348     345
     354      61     345     354     357      61     345     354     360      61
     342     339     345      55     342     339     393      56     339     345
     348      57     339     345     351      57     336     333     339      58
     333     339     342      59     465     471     474      36     459     456
     462      46     453     450     456      47     450     456     459      47
     447     444     450      47     444     450     453      47     441     438
     444      47     438     444     447      47     435     438     441      48
     432     429     435      49     426     423     429      50     423     429
     432      51     420     423     426      52     417     411     420      53
     414     411     417      54     414     411     420      53     408     405
     411      55     408     405     465      56     405     411     414      57
     405     411     417      57     402     399     405      58     399     405
     408      59     507     513     516      36     495     489     498      54
     492     489     495      54     492     489     498      54     486     483
     489      60     486     483     501      37     483     489     492      61
     483     489     495      61     483     489     498      61     483     501
     504      39     480     477     483      55     480     477     507      56
     477     483     486      42     474     471     477      58     471     477
     480      59     579     585     588      36     573     570     576      46
     567     564     570      47     564     570     573      47     561     558
     564      47     558     564     567      47     555     552     558      47
     552     558     561      47     549     552     555      48     546     543
     549      49     540     537     543      50     537     543     546      51
     534     537     540      52     531     525     534      53     528     525
     531      54     528     525     534      53     522     519     525      55
     522     519     579      56     519     525     528      57     519     525
     531      57     516     513     519      58     513     519     522      59
     645     651     654      36     645     651     657      36     639     633
     642      44     636     633     639      44     636     633     642      44
     630     624     633      65     627     624     630      66     627     624
     633      65     624     633     636      67     624     633     639      67
     624     633     642      67     621     615     624      61     618     615
     621      54     618     615     624      61     615     624     627      68
     615     624     630      68     612     606     615      61     609     606
     612      54     609     606     615      61     606     615     618      61
     606     615     621      61     603     597     606      61     600     597
     603      54     600     597     606      61     597     606     609      61
     597     606     612      61     594     591     597      55     594     591
     645      56     591     597     600      57     591     597     603      57
     588     585     591      58     585     591     594      59     654     651
     657      63
%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       8     108     105     111       1     105     111     117       2
      90      96     102       9      84      90      96      10      78      75
     102      11      78      84      90      10      75      78      84      12
      75     102      96      13      69      75      78      14      69      75
     102      15      63      60     102      16      63      69      75      17
      60      63      69      18      60     102      75      19      60     102
      96      20      51      45     105       3      51      60      63      21
      51      60     102      22      45      51      60      23      45     105
     108       5      45     105     111       6      39      45      51      24
      39      45     105      25     150     147     153       1     147     153
     159       2     129     123     141      26     123     117     147       3
     117     123     129      27     117     123     141       4     117     147
     150       5     117     147     153       6     111     117     123      24
     111     117     147      25     222     219     225       1     219     225
     231       2     204     210     216       9     198     204     210      10
     192     189     216      11     192     198     204      10     189     192
     198      12     189     216     210      13     183     189     192      14
     183     189     216      15     177     174     216      16     177     183
     189      17     174     177     183      18     174     216     189      19
     174     216     210      20     165     159     219       3     165     174
     177      21     165     174     216      22     159     165     174      23
     159     219     222       5     159     219     225       6     153     159
     165      24     153     159     219      25     267     264     270       1
     264     270     276       2     258     255     261      28     246     255
     258      29     246     255     261      29     237     231     264       3
     237     246     255      30     231     237     246      27     231     264
     267       5     231     264     270       6     225     231     237      24
     225     231     264      25     309     306     312       1     306     312
     318       2     294     291     297       1     282     276     306       3
     282     291     294      31     282     291     297      32     276     282
     291      33     276     306     309       5     276     306     312       6
     270     276     282      24     270     276     306      25     330     327
     333       1     327     333     339       2     318     327     330       5
     318     327     333       6     312     318     327      25     396     393
     399       1     393     399     405       2     363     372     381      34
     354     363     372      35     345     339     393       3     345     354
     363      35     339     345     354      27     339     393     396       5
     339     393     399       6     333     339     345      24     333     339
     393      25     468     465     471       1     465     471     477       2
     450     456     462       9     444     450     456      10     438     435
     462      11     438     444     450      10     435     438     444      12
     435     462     456      13     429     435     438      14     429     435
     462      15     423     420     462      16     423     429     435      17
     420     423     429      18     420     462     435      19     420     462
     456      20     411     405     465       3     411     420     423      21
     411     420     462      22     405     411     420      23     405     465
     468       5     405     465     471       6     399     405     411      24
     399     405     465      25     510     507     513       1     507     513
     519       2     489     483     501      26     483     477     507       3
     477     483     489      27     477     483     501       4     477     507
     510       5     477     507     513       6     471     477     483      24
     471     477     507      25     582     579     585       1     579     585
     591       2     564     570     576       9     558     564     570      10
     552     549     576      11     552     558     564      10     549     552
     558      12     549     576     570      13     543     549     552      14
     543     549     576      15     537     534     576      16     537     543
     549      17     534     537     543      18     534     576     549      19
     534     576     570      20     525     519     579       3     525     534
     537      21     525     534     576      22     519     525     534      23
     519     579     582       5     519     579     585       6     513     519
     525      24     513     519     579      25     648     645     651       1
     615     624     633      34     606     615     624      35     597     591
     645       3     597     606     615      35     591     597     606      27
     591     645     648       5     591     645     651       6     585     591
     597      24     585     591     645      25
%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
%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
%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
%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   
%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 
%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
%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
%FLAG SOLVENT_POINTERS                                                          
%FORMAT(3I8)                                                                    
      13       1       2
%FLAG ATOMS_PER_MOLECULE                                                        
%FORMAT(10I8)                                                                   
     220
%FLAG BOX_DIMENSIONS                                                            
%FORMAT(5E16.8)                                                                 
  1.09471219E+02  4.24390000E+01  4.24390000E+01  4.24390000E+01
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.50000000E+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
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%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
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