%VERSION  VERSION_STAMP = V0001.000  DATE = 11/04/04  18:41:38                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      24       7      15       7      33       6      40       5       0       0
     106       2       7       6       5       7      12       8       7       0
       0       0       0       0       0       0       0       0      17       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
CB  HB2 CG  HG2 HG3 CD  HD2 HD3 CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 HB1 HB3 CB  HB3 CG  
OD1 OD2 HB1 HB2 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
 -1.71289620E-01  2.82445650E-01  3.40757010E-01  1.87689690E-01  1.87689690E-01
 -8.72848170E-01  1.13160483E+00  1.13160483E+00 -2.60578890E-01  2.06823105E+00
  2.06823105E+00 -7.02287442E+00  6.19558200E+00  6.19558200E+00  6.19558200E+00
  2.82445650E-01  2.82445650E-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  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
  1.00800000E+00  1.40100000E+01  1.00800000E+00  1.00800000E+00  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       2       1       2       2       1       2       2       1       3
       3       4       5       5       5       2       2       1       2       6
       7       7       2       2
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
      10       6      11       7       6      11       5       4       6       5
       4       3       2       1       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)                                                                   
CCC BBB 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      18
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  4.34000000E+02  3.40000000E+02  3.67000000E+02  3.40000000E+02  3.10000000E+02
  6.56000000E+02  3.17000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.01000000E+00  1.09000000E+00  1.47100000E+00  1.09000000E+00  1.52600000E+00
  1.25000000E+00  1.52200000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  3.50000000E+01  3.50000000E+01  5.00000000E+01  3.50000000E+01  5.00000000E+01
  5.00000000E+01  5.00000000E+01  8.00000000E+01  4.00000000E+01  8.00000000E+01
  5.00000000E+01  7.00000000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.91113635E+00  1.94080696E+00  1.91113635E+00  2.19911580E+00
  1.91113635E+00  2.04203610E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  1.55555556E-01  1.60000000E-01  1.50000000E-01  2.00000000E-01  2.50000000E-01
  1.80000000E-01  0.00000000E+00  1.05000000E+01
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  3.00000000E+00  3.00000000E+00  3.00000000E+00  1.00000000E+00  2.00000000E+00
  3.00000000E+00  2.00000000E+00  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00
  0.00000000E+00  0.00000000E+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
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  1.04308023E+06  9.71708117E+04  7.51607703E+03  2.27401052E+04  1.41077189E+03
  2.01823541E+02  9.95480466E+05  8.96776989E+04  2.01791425E+04  9.44293233E+05
  2.56678134E+03  1.07193646E+02  9.14716912E+00  2.12601181E+03  1.39982777E-01
  9.24822270E+05  8.61541883E+04  2.01619733E+04  8.82619071E+05  2.27577561E+03
  8.19971662E+05  6.47841731E+05  5.44261042E+04  1.12780457E+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  6.13981767E+01  9.41257003E+00
  3.56012899E+00  7.36907417E+02  1.36131731E+02  6.45756063E+01  8.01323529E+02
  2.06278363E+01  2.59456373E+00  7.57919667E-01  2.09604198E+01  9.37598976E-02
  5.99015525E+02  1.12529845E+02  5.44372326E+01  6.53361429E+02  1.82891803E+01
  5.31102864E+02  6.26720080E+02  1.11805549E+02  5.08951803E+01  6.77220874E+02
  1.53505284E+01  5.55666448E+02  5.64885984E+02
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
      33      36       1      33      39       1      33      42       1      24
      27       2      24      30       2      15      18       4      15      21
       4       6       9       4       6      12       4       0       3       4
       0      45       4       0      48       4      51      54       4      51
      66       4      51      69       4
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      24      33       3      15      24       5       6      15       5       0
       6       5      57      60       6      57      63       6      51      57
       7
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      45       0      48       1      39      33      42       2      36      33
      39       2      36      33      42       2      30      24      33       3
      27      24      30       4      27      24      33       3      24      33
      36       5      24      33      39       5      24      33      42       5
      21      15      24       6      18      15      21       1      18      15
      24       6      15      24      27       7      15      24      30       7
      12       6      15       6       9       6      12       1       9       6
      15       6       6       0      45       6       6       0      48       6
       6      15      18       6       6      15      21       6       3       0
       6       6       3       0      45       1       3       0      48       1
       0       6       9       6       0       6      12       6      66      51
      69       1      57      51      66      11      57      51      69      11
      54      51      57      11      54      51      66       1      54      51
      69       1
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      15      24      33       8       6      15      24       9       0       6
      15       9      60      57      63      10      51      57      60      12
      51      57      63      12
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      30      24      33      36       1      30      24      33      39       1
      30      24      33      42       1      27      24      33      36       1
      27      24      33      39       1      27      24      33      42       1
      21      15      24      27       1      21      15      24      30       1
      21      15      24      33       1      18      15      24      27       1
      18      15      24      30       1      18      15      24      33       1
      45       0       6      15       2      48       0       6      15       2
      15      24      33      36       1      15      24      33      39       1
      15      24      33      42       1      45       0       6      12       3
      48       0       6      12       3      12       6      15      18       3
      12       6      15      21       3      12       6      15      24       2
      45       0       6       9       3      48       0       6       9       3
       9       6      15      18       3       9       6      15      21       3
       9       6      15      24       2       6      15      24      27       1
       6      15      24      30       1       3       0       6       9       3
       3       0       6      12       3       3       0       6      15       2
       0       6      15      18       2       0       6      15      21       2
      63      57      51      66       7      63      57      51      69       7
      60      57      51      66       7      60      57      51      69       7
      54      51      57      60       7      54      51      57      63       7
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
       6      15      24      33       1       0       6      15      24       4
       0       6     -15      24       5       0       6     -15      24       6
      51      60     -57     -63       8
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       8       9      16      17
       3       4       5       6      16      17       4       5       6       7
       8       9      10      11      12      16      17       5       6       7
       8       9      16      17       6       7       8       9      16      17
       7       8       9      10      11      12      13      14      15      16
      17       8       9      10      11      12       9      10      11      12
      10      11      12      13      14      15      11      12      13      14
      15      12      13      14      15      13      14      15      14      15
      15       0      17       0      19      20      21      22      23      24
      20      21      22      23      24      21      22      23      24      22
      23      24      23      24      24       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  HC  CT  HC  HC  CT  HC  HC  CT  HP  HP  N3  H   H   H   HC  HC  CT  HC  C   
O2  O2  HC  HC  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
M   E   3   E   E   3   E   E   3   E   E   3   E   E   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
%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
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.70000000E+00  1.00000000E+00  1.70000000E+00  1.00000000E+00  1.00000000E+00
  1.70000000E+00  1.00000000E+00  1.00000000E+00  1.70000000E+00  1.00000000E+00
  1.00000000E+00  1.55000000E+00  1.00000000E+00  1.00000000E+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  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  8.50000000E-01  7.90000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  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
