%VERSION  VERSION_STAMP = V0001.000  DATE = 10/05/13  11:25:06                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
ACE                                                                             
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      19       7      10       8      20      10      39      16       0       0
      84       3       8      10      16       8      16      17       7       0
       0       0       0       0       0       0       0       0      10       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
HH31CH3 HH32HH33C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   N   HN1 HN2 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  1.38507702E+00 -3.46704769E+00  1.38509525E+00  1.38507702E+00  9.33716119E+00
 -1.00253628E+01 -7.37589504E+00  5.36238555E+00 -5.05359046E-01  2.20129028E+00
 -4.19023611E+00  1.41091624E+00  1.41091624E+00  1.41091624E+00  1.03907928E+01
 -1.01157272E+01 -8.43692490E+00  4.21846245E+00  4.21846245E+00
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       1       6       1       1       6       8       7       1       6       1
       6       1       1       1       6       8       7       1       1
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       2       1       1       3       4       5       6       2       7
       2       1       1       1       3       4       5       6       6
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
       6       7       4       3       7       3      10       4      10       7
       6       3       2       1       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)                                                                   
ACE ALA NHE 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1       7      17
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  5.70000000E+02  4.90000000E+02  3.40000000E+02  3.17000000E+02  3.40000000E+02
  3.10000000E+02  4.34000000E+02  3.37000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.22900000E+00  1.33500000E+00  1.09000000E+00  1.52200000E+00  1.09000000E+00
  1.52600000E+00  1.01000000E+00  1.44900000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  8.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01
  8.00000000E+01  7.00000000E+01  6.30000000E+01  5.00000000E+01  5.00000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  8.00000000E+01  6.30000000E+01
  3.50000000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  2.14501057E+00  2.09439600E+00  2.12755727E+00  1.91113635E+00  1.91113635E+00
  2.10137732E+00  2.03505478E+00  1.93906163E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  2.06018753E+00  1.91113635E+00  1.91462701E+00  1.92160833E+00
  2.09439600E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  2.50000000E+00  0.00000000E+00  5.30000000E-01  1.50000000E-01
  5.00000000E-01  8.00000000E-01  8.50000000E-01  8.00000000E-02  1.55555556E-01
  7.00000000E-02  1.00000000E-01  1.70000000E+00  2.00000000E+00  1.05000000E+01
  1.10000000E+00  1.00000000E+00
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  1.00000000E+00  2.00000000E+00  2.00000000E+00  1.00000000E+00  3.00000000E+00
  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
  2.00000000E+00  4.00000000E+00  1.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+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  3.14159400E+00  3.14159400E+00  3.14159400E+00
  3.14159400E+00  3.14159400E+00
%FLAG SCEE_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  0.00000000E+00
  0.00000000E+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  0.00000000E+00
  0.00000000E+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
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  7.51607703E+03  9.71708117E+04  1.04308023E+06  8.61541883E+04  9.24822270E+05
  8.19971662E+05  5.44261042E+04  6.47841731E+05  5.74393458E+05  3.79876399E+05
  8.96776989E+04  9.95480466E+05  8.82619071E+05  6.06829342E+05  9.44293233E+05
  1.07193646E+02  2.56678134E+03  2.27577561E+03  1.02595236E+03  2.12601181E+03
  1.39982777E-01  4.98586848E+03  6.78771368E+04  6.01816484E+04  3.69471530E+04
  6.20665997E+04  5.94667300E+01  3.25969625E+03
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  2.17257828E+01  1.26919150E+02  6.75612247E+02  1.12529845E+02  5.99015525E+02
  5.31102864E+02  1.11805549E+02  6.26720080E+02  5.55666448E+02  5.64885984E+02
  1.36131731E+02  7.36907417E+02  6.53361429E+02  6.77220874E+02  8.01323529E+02
  2.59456373E+00  2.06278363E+01  1.82891803E+01  1.53505284E+01  2.09604198E+01
  9.37598976E-02  1.76949863E+01  1.06076943E+02  9.40505980E+01  9.21192136E+01
  1.13252061E+02  1.93248820E+00  1.43076527E+01
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
       3       6       3       3       9       3       0       3       3      30
      33       3      30      36       3      30      39       3      24      27
       5      18      21       7      48      51       7      48      54       7
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      12      15       1      12      18       2       3      12       4      42
      45       1      42      48       2      24      30       6      24      42
       4      18      24       8
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      12      18      21       2       9       3      12       4       6       3
       9       5       6       3      12       4       0       3       6       5
       0       3       9       5       0       3      12       4      42      48
      51       2      42      48      54       2      36      30      39       5
      33      30      36       5      33      30      39       5      27      24
      30       9      27      24      42      10      24      30      33      11
      24      30      36      11      24      30      39      11      21      18
      24      12      18      24      27      13      51      48      54      16
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      15      12      18       1      12      18      24       3       3      12
      15       6       3      12      18       7      45      42      48       1
      30      24      42       8      24      42      45       6      24      42
      48       7      18      24      30      14      18      24      42      15
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      15      12      18      21       1      15      12     -18      21       2
      12      18      24      27       3       9       3      12      15       7
       9       3     -12      15       3       9       3     -12      15       9
       9       3      12      18       3       6       3      12      15       7
       6       3     -12      15       3       6       3     -12      15       9
       6       3      12      18       3       3      12      18      21       2
       0       3      12      15       7       0       3     -12      15       3
       0       3     -12      15       9       0       3      12      18       3
      45      42      48      51       1      45      42     -48      51       2
      45      42      48      54       1      45      42     -48      54       2
      39      30      24      42      10      36      30      24      42      10
      33      30      24      42      10      27      24      30      33      10
      27      24      30      36      10      27      24      30      39      10
      27      24      42      45       7      27      24     -42      45       9
      27      24      42      48       3      24      42      48      51       2
      24      42      48      54       2      21      18      24      27       3
      21      18      24      30       3      21      18      24      42       3
      18      24      30      33      10      18      24      30      36      10
      18      24      30      39      10      12      24     -18     -21      16
      42      51     -48     -54      17
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
      15      12      18      24       2      12      18      24      30       4
      12      18     -24      30       3      12      18     -24      30       5
      12      18     -24      30       6      12      18      24      42       7
      12      18     -24      42       8       3      12      18      24       2
      30      24      42      45       3      30      24      42      48      11
      30      24     -42      48      12      18      24      42      45       3
      18      24      42      48      13      18      24     -42      48      14
       3      18     -12     -15      15      24      48     -42     -45      15
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       3       4       5       6
       7       8       9       4       5       6       7       5       6       7
       6       7       8       9      10      11      15       7       8       9
       8       9      10      11      12      13      14      15      16      17
       9      10      11      15      10      11      12      13      14      15
      16      17      18      19      11      12      13      14      15      16
      17      12      13      14      15      16      17      13      14      15
      14      15      15      16      17      18      19      17      18      19
      18      19      19       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
HC  CT  HC  HC  C   O   N   H   CT  H1  CT  HC  HC  HC  C   O   N   H   H   
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
M   M   E   E   M   E   M   E   M   E   3   E   E   E   M   E   M   E   E   
%FLAG JOIN_ARRAY                                                                
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0
%FLAG IROTAT                                                                    
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.50000000E+00  1.55000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.50000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.90000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.90000000E-01  8.50000000E-01  8.50000000E-01
%FLAG IPOL                                                                      
%FORMAT(1I8)                                                                    
       0
