%VERSION  VERSION_STAMP = V0001.000  DATE = 09/15/10  20:05:24                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
NALA                                                                            
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      33       8      17      15      37      20      60      44       0       0
     164       3      15      20      44      12      23      19      10       0
       0       0       0       0       0       0       0       0      12       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
N   H1  H2  H3  CA  HA  CB  HB1 HB2 HB3 C   O   N   H   CA  HA  CB  HB1 HB2 HB3 
C   O   N   H   CA  HA  CB  HB1 HB2 HB3 C   O   OXT 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  2.57663322E+00  3.63899331E+00  3.63899331E+00  3.63899331E+00  1.75298526E+00
  1.61996247E+00 -1.08787131E+00  5.46669000E-01  5.46669000E-01  5.46669000E-01
  1.12304035E+01 -1.04268001E+01 -7.57501011E+00  4.95464337E+00  6.14091510E-01
  1.49969529E+00 -3.32556975E+00  1.09880469E+00  1.09880469E+00  1.09880469E+00
  1.08841798E+01 -1.03484442E+01 -6.96274083E+00  4.88539863E+00 -3.18343581E+00
  1.94431941E+00 -3.81392739E+00  1.39218372E+00  1.39218372E+00  1.39218372E+00
  1.40876601E+01 -1.46780627E+01 -1.46780627E+01
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.40100000E+01  1.00800000E+00  1.00800000E+00  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  1.20100000E+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  1.20100000E+01
  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.20100000E+01  1.60000000E+01  1.60000000E+01
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       2       2       2       3       4       3       5       5       5
       6       7       1       2       3       8       3       5       5       5
       6       7       1       2       3       8       3       5       5       5
       6       7       7
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
      12       6       5       4      10       7       6       3       2       1
       7       3      10       4      10       7       6       3       2       1
       7       3      10       4       8       7       6       3       2       1
       2       1       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7      11      16      22      29       2       3
       5       8      12      17      23      30       4       5       6       9
      13      18      24      31       7       8       9      10      14      19
      25      32      11      12      13      14      15      20      26      33
      16      17      18      19      20      21      27      34      22      23
      24      25      26      27      28      35      29      30      31      32
      33      34      35      36
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
ALA ALA ALA 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      13      23
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  5.70000000E+02  4.90000000E+02  3.40000000E+02  3.40000000E+02  3.10000000E+02
  3.17000000E+02  4.34000000E+02  3.67000000E+02  3.40000000E+02  4.34000000E+02
  3.37000000E+02  6.56000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.22900000E+00  1.33500000E+00  1.09000000E+00  1.09000000E+00  1.52600000E+00
  1.52200000E+00  1.01000000E+00  1.47100000E+00  1.09000000E+00  1.01000000E+00
  1.44900000E+00  1.25000000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  8.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01  6.30000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  8.00000000E+01  7.00000000E+01
  5.00000000E+01  3.50000000E+01  5.00000000E+01  8.00000000E+01  8.00000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  8.00000000E+01
  6.30000000E+01  8.00000000E+01  7.00000000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  2.14501057E+00  2.09439600E+00  2.12755727E+00  1.91113635E+00  1.93906163E+00
  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.10137732E+00  2.03505478E+00
  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.94080696E+00  1.94080696E+00
  1.91113635E+00  1.91113635E+00  2.06018753E+00  1.91113635E+00  1.91462701E+00
  1.92160833E+00  2.19911580E+00  2.04203610E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  2.50000000E+00  0.00000000E+00  2.00000000E+00  4.00000000E-01
  0.00000000E+00  0.00000000E+00  2.70000000E-01  4.20000000E-01  1.55555556E-01
  2.00000000E-01  2.00000000E-01  8.00000000E-01  8.00000000E-02  4.50000000E-01
  1.58000000E+00  5.50000000E-01  1.05000000E+01  1.10000000E+00
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  1.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00
  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
  1.00000000E+00  2.00000000E+00  1.00000000E+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  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
%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
%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
  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  7.51607703E+03
  8.82619071E+05  2.27577561E+03  9.24822270E+05  2.01619733E+04  8.61541883E+04
  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
  5.44261042E+04  5.74393458E+05  3.79876399E+05  6.20665997E+04  5.94667300E+01
  6.78771368E+04  8.79040886E+02  4.98586848E+03  6.01816484E+04  3.69471530E+04
  3.25969625E+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
  1.36131731E+02  2.59456373E+00  1.26919150E+02  9.41257003E+00  2.17257828E+01
  6.53361429E+02  1.82891803E+01  5.99015525E+02  5.44372326E+01  1.12529845E+02
  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.26720080E+02  5.08951803E+01
  1.11805549E+02  5.55666448E+02  5.64885984E+02  1.13252061E+02  1.93248820E+00
  1.06076943E+02  7.42992380E+00  1.76949863E+01  9.40505980E+01  9.21192136E+01
  1.43076527E+01
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
      18      21       3      18      24       3      18      27       3      12
      15       4       0       3       7       0       6       7       0       9
       7      48      51       3      48      54       3      48      57       3
      42      45       9      36      39      10      78      81       3      78
      84       3      78      87       3      72      75       9      66      69
      10
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      30      33       1      30      36       2      12      18       5      12
      30       6       0      12       8      60      63       1      60      66
       2      42      48       5      42      60       6      36      42      11
      90      93      12      90      96      12      72      78       5      72
      90       6      66      72      11
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      30      36      39       2      24      18      27       4      21      18
      24       4      21      18      27       4      15      12      18       6
      15      12      30       7      12      18      21       8      12      18
      24       8      12      18      27       8       9       0      12      11
       6       0       9      12       6       0      12      11       3       0
       6      12       3       0       9      12       3       0      12      11
       0      12      15      13      60      66      69       2      54      48
      57       4      51      48      54       4      51      48      57       4
      45      42      48      16      45      42      60      17      42      48
      51       8      42      48      54       8      42      48      57       8
      39      36      42      18      36      42      45      19      84      78
      87       4      81      78      84       4      81      78      87       4
      75      72      78      16      75      72      90      17      72      78
      81       8      72      78      84       8      72      78      87       8
      69      66      72      18      66      72      75      19
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      33      30      36       1      30      36      42       3      18      12
      30       5      12      30      33       9      12      30      36      10
       0      12      18      14       0      12      30      15      63      60
      66       1      60      66      72       3      48      42      60       5
      42      60      63       9      42      60      66      10      36      42
      48      20      36      42      60      21      93      90      96      22
      78      72      90       5      72      90      93      23      72      90
      96      23      66      72      78      20      66      72      90      21
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      33      30      36      39       1      33      30     -36      39       2
      30      36      42      45       3      27      18      12      30      10
      24      18      12      30      10      21      18      12      30      10
      15      12      18      21      10      15      12      18      24      10
      15      12      18      27      10      15      12      30      33       3
      15      12      30      36       3      12      30      36      39       2
       9       0      12      15      10       9       0      12      18      10
       9       0      12      30      10       6       0      12      15      10
       6       0      12      18      10       6       0      12      30      10
       3       0      12      15      10       3       0      12      18      10
       3       0      12      30      10       0      12      18      21      10
       0      12      18      24      10       0      12      18      27      10
      63      60      66      69       1      63      60     -66      69       2
      60      66      72      75       3      57      48      42      60      10
      54      48      42      60      10      51      48      42      60      10
      45      42      48      51      10      45      42      48      54      10
      45      42      48      57      10      45      42      60      63      13
      45      42     -60      63       3      45      42     -60      63      14
      45      42      60      66       3      42      60      66      69       2
      39      36      42      45       3      39      36      42      48       3
      39      36      42      60       3      36      42      48      51      10
      36      42      48      54      10      36      42      48      57      10
      87      78      72      90      10      84      78      72      90      10
      81      78      72      90      10      75      72      78      81      10
      75      72      78      84      10      75      72      78      87      10
      75      72      90      93       3      75      72      90      96       3
      69      66      72      75       3      69      66      72      78       3
      69      66      72      90       3      66      72      78      81      10
      66      72      78      84      10      66      72      78      87      10
      30      42     -36     -39      19      60      72     -66     -69      19
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
      33      30      36      42       2      30      36      42      48       1
      30      36     -42      48       4      30      36     -42      48       5
      30      36     -42      48       6      30      36      42      60       7
      30      36     -42      60       8      30      36     -42      60       9
      30      36     -42      60       6      18      12      30      33       3
      18      12      30      36      11      18      12     -30      36      12
      18      12     -30      36       5      18      12     -30      36       6
      12      30      36      42       2       0      12      30      33       3
       0      12      30      36       3      63      60      66      72       2
      60      66      72      78       1      60      66     -72      78       4
      60      66     -72      78       5      60      66     -72      78       6
      60      66      72      90       7      60      66     -72      90       8
      60      66     -72      90       9      60      66     -72      90       6
      48      42      60      63       3      48      42      60      66      11
      48      42     -60      66      12      48      42     -60      66       5
      48      42     -60      66       6      42      60      66      72       2
      36      42      60      63       3      36      42      60      66      15
      36      42     -60      66      16      36      42     -60      66      17
      36      42     -60      66       6      78      72      90      93       3
      78      72      90      96       3      66      72      90      93       3
      66      72      90      96       3      12      36     -30     -33      18
      42      66     -60     -63      18      72      93     -90     -96      18
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       8       9      10      11
      12      13       3       4       5       6       7      11       4       5
       6       7      11       5       6       7      11       6       7       8
       9      10      11      12      13      14      15       7       8       9
      10      11      12      13       8       9      10      11      12      13
       9      10      11      10      11      11      12      13      14      15
      16      17      21      13      14      15      14      15      16      17
      18      19      20      21      22      23      15      16      17      21
      16      17      18      19      20      21      22      23      24      25
      17      18      19      20      21      22      23      18      19      20
      21      22      23      19      20      21      20      21      21      22
      23      24      25      26      27      31      23      24      25      24
      25      26      27      28      29      30      31      32      33      25
      26      27      31      26      27      28      29      30      31      32
      33      27      28      29      30      31      32      33      28      29
      30      31      32      33      29      30      31      30      31      31
      32      33      33       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   CT  HP  CT  HC  HC  HC  C   O   N   H   CT  H1  CT  HC  HC  HC  
C   O   N   H   CT  H1  CT  HC  HC  HC  C   O2  O2  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M   E   M   E   3   E   E   E   
M   E   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
%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
%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  1.30000000E+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  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  1.70000000E+00  1.50000000E+00  1.50000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  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
  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  7.20000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01
