%VERSION  VERSION_STAMP = V0001.000  DATE = 11/03/04  17:10:04                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      26       7      15       9      30       9      41       6       0       0
     108       2       9       9       6       8      15       8       8       0
       0       0       0       0       0       0       0       0      19       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
CG  CB  HB1 HB2 HB3 HG3 CD  HD2 HD3 NE  HE  CZ  NH1 HH11HH12NH2 HH21HH22HG2 CB  
HB3 CG  OD1 OD2 HB1 HB2 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  7.10669700E-01 -1.27556100E-02  1.76756310E-01  1.76756310E-01  1.76756310E-01
  5.19335550E-01  8.85603780E-01  1.25187201E+00  1.25187201E+00 -9.64870785E+00
  6.29762688E+00  1.47163295E+01 -1.57203782E+01  8.15994594E+00  8.15994594E+00
 -1.57203782E+01  8.15994594E+00  8.15994594E+00  5.19335550E-01 -5.52135690E-01
 -1.00951542E+00  1.45669066E+01 -1.46033512E+01 -1.46033512E+01 -1.00951542E+00
 -1.00951542E+00
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.40100000E+01
  1.00800000E+00  1.20100000E+01  1.40100000E+01  1.00800000E+00  1.00800000E+00
  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.60000000E+01  1.00800000E+00
  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       1       2       2       2       2       1       3       3       4
       5       6       4       5       5       4       5       5       2       1
       2       6       7       7       2       2
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
      12       9       5       4       3       5       8       5       4       9
       3       6       5       2       1       2       1       1       1       6
       5       4       3       2       1       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7      11      16      22       2       3       5
       8      12      17      23       4       5       6       9      13      18
      24       7       8       9      10      14      19      25      11      12
      13      14      15      20      26      16      17      18      19      20
      21      27      22      23      24      25      26      27      28
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
AAA BBB 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      20
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  4.34000000E+02  4.81000000E+02  3.40000000E+02  3.37000000E+02  3.40000000E+02
  3.10000000E+02  6.56000000E+02  3.17000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.01000000E+00  1.34000000E+00  1.09000000E+00  1.46300000E+00  1.09000000E+00
  1.52600000E+00  1.25000000E+00  1.52200000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  3.50000000E+01  7.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01  4.00000000E+01
  5.00000000E+01  8.00000000E+01  8.00000000E+01  5.00000000E+01  7.00000000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  2.09439600E+00  2.09439600E+00  2.09439600E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  2.06647072E+00  2.15024656E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.94080696E+00  2.19911580E+00  1.91113635E+00  2.04203610E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  2.40000000E+00  1.55555556E-01  0.00000000E+00  1.50000000E-01  1.60000000E-01
  0.00000000E+00  1.00000000E+00  1.05000000E+01
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  3.14159400E+00  3.14159400E+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
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  1.04308023E+06  9.71708117E+04  7.51607703E+03  6.78771368E+04  4.98586848E+03
  3.25969625E+03  9.95480466E+05  8.96776989E+04  6.20665997E+04  9.44293233E+05
  2.56678134E+03  1.07193646E+02  5.94667300E+01  2.12601181E+03  1.39982777E-01
  9.24822270E+05  8.61541883E+04  6.01816484E+04  8.82619071E+05  2.27577561E+03
  8.19971662E+05  6.47841731E+05  5.44261042E+04  3.69471530E+04  6.06829342E+05
  1.02595236E+03  5.74393458E+05  3.79876399E+05
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  6.75612247E+02  1.26919150E+02  2.17257828E+01  1.06076943E+02  1.76949863E+01
  1.43076527E+01  7.36907417E+02  1.36131731E+02  1.13252061E+02  8.01323529E+02
  2.06278363E+01  2.59456373E+00  1.93248820E+00  2.09604198E+01  9.37598976E-02
  5.99015525E+02  1.12529845E+02  9.40505980E+01  6.53361429E+02  1.82891803E+01
  5.31102864E+02  6.26720080E+02  1.11805549E+02  9.21192136E+01  6.77220874E+02
  1.53505284E+01  5.55666448E+02  5.64885984E+02
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
      45      48       1      45      51       1      36      39       1      36
      42       1      27      30       1      18      21       3      18      24
       3       3       6       5       3       9       5       3      12       5
       0      15       5       0      54       5      57      60       5      57
      72       5      57      75       5
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      33      36       2      33      45       2      27      33       2      18
      27       4       0       3       6       0      18       6      63      66
       7      63      69       7      57      63       8
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      48      45      51       1      39      36      42       1      33      36
      39       3      33      36      42       3      33      45      48       3
      33      45      51       3      30      27      33       3      24      18
      27       4      21      18      24       5      21      18      27       4
      18       0      54       6      18      27      30       7      15       0
      18       6      15       0      54       9       9       3      12       9
       6       3       9       9       6       3      12       9       3       0
      15       6       3       0      54       6       0       3       6       6
       0       3       9       6       0       3      12       6       0      18
      21      11       0      18      24      11      72      57      75       9
      63      57      72      14      63      57      75      14      60      57
      63      14      60      57      72       9      60      57      75       9
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      36      33      45       2      27      33      36       2      27      33
      45       2      18      27      33       8       3       0      18      10
       0      18      27      12      66      63      69      13      57      63
      66      15      57      63      69      15
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      42      36      33      45       1      39      36      33      45       1
      36      33      45      48       1      36      33      45      51       1
      30      27      33      36       1      30      27      33      45       1
      54       0      18      27       2      27      33      36      39       1
      27      33      36      42       1      27      33      45      48       1
      27      33      45      51       1      54       0      18      24       2
      24      18      27      30       3      24      18      27      33       3
      54       0      18      21       2      21      18      27      30       3
      21      18      27      33       3      15       0      18      21       2
      15       0      18      24       2      15       0      18      27       2
      15       0       3      12       4      18       0       3      12       5
      54       0       3      12       4      15       0       3       9       4
      18       0       3       9       5      54       0       3       9       4
      15       0       3       6       4      18       0       3       6       5
      54       0       3       6       4       3       0      18      21       2
       3       0      18      24       2       0      18      27      30       3
      69      63      57      72       6      69      63      57      75       6
      66      63      57      72       6      66      63      57      75       6
      60      57      63      66       6      60      57      63      69       6
      33      48     -45     -51       7      33      39     -36     -42       7
      18      33     -27     -30       7
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
      18      27      33      36       1      18      27      33      45       1
       3       0      18      27       2       0      18      27      33       3
      27      36     -33     -45       8      57      66     -63     -69       8
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       8       9      10      11
      12      19       3       4       5       6       7       8       9      10
      19       4       5       6       7      19       5       6       7      19
       6       7      19       7       8       9      10      19       8       9
      10      11      12      13      16      19       9      10      11      12
      19      10      11      12      19      11      12      13      14      15
      16      17      18      19      12      13      16      13      14      15
      16      17      18      14      15      16      17      18      15      16
      16      17      18      18       0       0      21      22      23      24
      25      26      22      23      24      25      26      23      24      25
      26      24      25      26      25      26      26       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
CT  CT  HC  HC  HC  HC  CT  H1  H1  N2  H   CA  N2  H   H   N2  H   H   HC  CT  
HC  C   O2  O2  HC  HC  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
M   3   E   E   E   E   3   E   E   B   E   B   B   E   E   B   E   E   M   M   
E   B   E   E   E   M   
%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
%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
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.70000000E+00  1.70000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00
  1.00000000E+00  1.70000000E+00  1.00000000E+00  1.00000000E+00  1.55000000E+00
  1.00000000E+00  1.70000000E+00  1.55000000E+00  1.00000000E+00  1.00000000E+00
  1.55000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.70000000E+00
  1.00000000E+00  1.70000000E+00  1.50000000E+00  1.50000000E+00  1.00000000E+00
  1.00000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  7.20000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.90000000E-01
  8.50000000E-01  7.20000000E-01  7.90000000E-01  8.50000000E-01  8.50000000E-01
  7.90000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01
