%VERSION  VERSION_STAMP = V0001.000  DATE = 08/14/10  23:58:23                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      55       5      48       6      18      15      48       0       0       0
     160      13       6      15       0       8      12       2       9       1
       0       0       0       0       0       0       0       0      19       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
MG  O1  H11 H12 O2  H21 H22 O3  H31 H32 O4  H41 H42 O5  H51 H52 O6  H61 H62 O   
H1  H2  O   H1  H2  O   H1  H2  O   H1  H2  O   H1  H2  O   H1  H2  O   H1  H2  
O   H1  H2  O   H1  H2  O   H1  H2  O   H1  H2  O   H1  H2  
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  1.95494908E+01 -1.46507292E+01  8.73329036E+00  8.73329036E+00 -1.46507292E+01
  8.73329036E+00  8.73329036E+00 -1.46507292E+01  8.73329036E+00  8.73329036E+00
 -1.46507292E+01  8.73329036E+00  8.73329036E+00 -1.46507292E+01  8.73329036E+00
  8.73329036E+00 -1.46507292E+01  8.73329036E+00  8.73329036E+00 -1.51973982E+01
  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00
  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00 -1.51973982E+01
  7.59869910E+00  7.59869910E+00 -1.51973982E+01  7.59869910E+00  7.59869910E+00
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  2.43050000E+01  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       2       3       3       2       3       3       2       3       3
       2       3       3       2       3       3       2       3       3       4
       5       5       4       5       5       4       5       5       4       5
       5       4       5       5       4       5       5       4       5       5
       4       5       5       4       5       5       4       5       5       4
       5       5       4       5       5
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
      18      17       6       5      14       5       4      11       4       3
       8       3       2       5       2       1       2       1       1       2
       1       1       2       1       1       2       1       1       2       1
       1       2       1       1       2       1       1       2       1       1
       2       1       1       2       1       1       2       1       1       2
       1       1       2       1       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7      11       2       3       5       8      12
       4       5       6       9      13       7       8       9      10      -1
      11      12      13      -1      15
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
MW6 WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      20      23      26      29      32      35      38      41      44
      47      50      53
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  5.52100000E+02  5.52100000E+02  5.52100000E+02  6.39111111E+02  6.39111111E+02
  6.39111111E+02  5.53000000E+02  5.53000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  9.48250000E-01  9.48250000E-01  9.48250000E-01  1.99909091E+00  1.99909091E+00
  1.99909091E+00  1.51360000E+00  9.57200000E-01
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  9.90714286E+01  5.45312500E+01  9.90714286E+01  5.45333333E+01  5.45312500E+01
  9.90714286E+01  5.45333333E+01  5.45333333E+01  5.45312500E+01  4.91666667E+00
  4.91666667E+00  4.91666667E+00
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  1.89752278E+00  3.14159400E+00  1.89752278E+00  1.57079700E+00  3.14159400E+00
  1.89752278E+00  1.57079700E+00  1.57079700E+00  3.14159400E+00  2.19283261E+00
  2.19283261E+00  2.19283261E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  2.28571429E-02
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  1.00000000E+00  1.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  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  0.00000000E+00
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  2.25261100E+02  2.75535957E+04  5.23923722E+05  3.08367579E+01  3.67127628E+03
  4.21956281E+00  2.93408002E+04  5.52185343E+05  3.90886414E+03  5.81935564E+05
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  2.83930348E+01  1.99069836E+02  5.50298020E+02  3.75037780E+00  2.59416025E+01
  4.95274925E-01  2.08039705E+02  5.72137339E+02  2.71086250E+01  5.94825035E+02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
      48      51       1      48      54       1      39      42       1      39
      45       1      30      33       2      30      36       2      21      24
       2      21      27       2      12      15       3      12      18       3
       3       6       3       3       9       3      60      63       7      57
      60       8      57      63       8      69      72       7      66      69
       8      66      72       8      78      81       7      75      78       8
      75      81       8      87      90       7      84      87       8      84
      90       8      96      99       7      93      96       8      93      99
       8     105     108       7     102     105       8     102     108       8
     114     117       7     111     114       8     111     117       8     123
     126       7     120     123       8     120     126       8     132     135
       7     129     132       8     129     135       8     141     144       7
     138     141       8     138     144       8     150     153       7     147
     150       8     147     153       8     159     162       7     156     159
       8     156     162       8
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0       3       4       0      12       4       0      21       5       0
      30       5       0      39       6       0      48       6
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      51      48      54       1      42      39      45       1      33      30
      36       3      24      21      27       3      15      12      18       6
       6       3       9       6       0       3       6      10       0       3
       9      10       0      12      15      10       0      12      18      10
       0      21      24      11       0      21      27      11       0      30
      33      11       0      30      36      11       0      39      42      12
       0      39      45      12       0      48      51      12       0      48
      54      12
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      39       0      48       2      30       0      39       4      30       0
      48       4      21       0      30       5      21       0      39       4
      21       0      48       4      12       0      21       7      12       0
      30       7      12       0      39       8      12       0      48       8
       3       0      12       9       3       0      21       7       3       0
      30       7       3       0      39       8       3       0      48       8
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      39       0      30      36       2      48       0      30      36       2
      39       0      30      33       2      48       0      30      33       2
      30       0      39      42       2      30       0      39      45       2
      30       0      48      51       2      30       0      48      54       2
      39       0      21      27       2      48       0      21      27       2
      39       0      21      24       2      48       0      21      24       2
      21       0      39      42       2      21       0      39      45       2
      21       0      48      51       2      21       0      48      54       2
      21       0      12      18       2      30       0      12      18       2
      39       0      12      18       2      48       0      12      18       2
      21       0      12      15       2      30       0      12      15       2
      39       0      12      15       2      48       0      12      15       2
      12       0      21      24       2      12       0      21      27       2
      12       0      30      33       2      12       0      30      36       2
      12       0      39      42       2      12       0      39      45       2
      12       0      48      51       2      12       0      48      54       2
      21       0       3       9       2      30       0       3       9       2
      39       0       3       9       2      48       0       3       9       2
      21       0       3       6       2      30       0       3       6       2
      39       0       3       6       2      48       0       3       6       2
       3       0      21      24       2       3       0      21      27       2
       3       0      30      33       2       3       0      30      36       2
       3       0      39      42       2       3       0      39      45       2
       3       0      48      51       2       3       0      48      54       2
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   

%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       8       9      10      11
      12      13      14      15      16      17      18      19       3       4
       5       6       7       8       9      10      11      12      13      14
      15      16      17      18      19       4       5       8      11      14
      17       5       8      11      14      17       6       7       8       9
      10      11      12      13      14      15      16      17      18      19
       7       8      11      14      17       8      11      14      17       9
      10      11      12      13      14      15      16      17      18      19
      10      11      14      17      11      14      17      12      13      14
      15      16      17      18      19      13      14      17      14      17
      15      16      17      18      19      16      17      17      18      19
      19       0      21      22      22       0      24      25      25       0
      27      28      28       0      30      31      31       0      33      34
      34       0      36      37      37       0      39      40      40       0
      42      43      43       0      45      46      46       0      48      49
      49       0      51      52      52       0      54      55      55       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 
  0.00000000E+00
%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 
  0.00000000E+00
%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 
  0.00000000E+00
%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
MW  OX  HX  HX  OX  HX  HX  OY  HY  HY  OY  HY  HY  OZ  HZ  HZ  OZ  HZ  HZ  OW  
HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  OW  HW  HW  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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
%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
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
  8.00000000E-01  8.00000000E-01  1.50000000E+00  8.00000000E-01  8.00000000E-01
  1.50000000E+00  8.00000000E-01  8.00000000E-01  1.50000000E+00  8.00000000E-01
  8.00000000E-01  1.50000000E+00  8.00000000E-01  8.00000000E-01  1.50000000E+00
  8.00000000E-01  8.00000000E-01  1.50000000E+00  8.00000000E-01  8.00000000E-01
  1.50000000E+00  8.00000000E-01  8.00000000E-01  1.50000000E+00  8.00000000E-01
  8.00000000E-01  1.50000000E+00  8.00000000E-01  8.00000000E-01  1.50000000E+00
  8.00000000E-01  8.00000000E-01  1.50000000E+00  8.00000000E-01  8.00000000E-01
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.00000000E-01
  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.00000000E-01
  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.00000000E-01
  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.00000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
