File: RAL.sol.top

package info (click to toggle)
cpptraj 5.1.0%2Bdfsg-4
links: PTS, VCS
area: main
in suites: forky, sid, trixie
size: 138,900 kB
sloc: cpp: 145,621; ansic: 34,635; sh: 11,365; f90: 971; makefile: 770; awk: 242
file content (620 lines) | stat: -rw-r--r-- 48,132 bytes
%VERSION  VERSION_STAMP = V0001.000  DATE = 03/20/13  11:26:07                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      61      17      27      38      59      53     108      91       0       0
     329       1      38      53      91      61     119      51      44       1
       0       0       0       0       0       0       0       0      61       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
O11 H7  C11 C12 C13 H9  H8  C10 H6  C9  H5  C8  C7  S6  C5  C4  H4  C3  O3  H3  
C2  H2  C1  H1  C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24 
H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26 
H27 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
 -9.01274958E+00  7.67158830E+00  2.44725489E+00 -3.86312760E+00 -1.24093863E+00
  2.64405573E+00  2.50374402E+00 -2.84450103E+00  2.80076751E+00 -1.48329522E+00
  2.58938883E+00 -1.16622720E+00 -4.42619667E+00  5.00931027E+00 -7.96314510E-01
 -3.48957045E+00  2.56023315E+00  2.52561078E+00 -9.00728289E+00  7.66247715E+00
 -2.73881169E+00  2.81716758E+00 -1.05142671E+00  2.68414479E+00 -1.46142846E+00
 -2.43996597E+00  1.08240462E+01 -9.42639579E+00 -4.00708377E+00 -9.62137440E-01
 -3.25632501E+00  2.79894528E+00  2.72423385E+00 -6.70580640E-01  2.86090110E+00
 -4.11459534E+00  2.62218897E+00  2.91556800E+00 -6.04798137E+00  2.25227628E+00
  7.61692140E-01  1.15347159E+00  3.11419107E+00  6.65113950E-01  1.03867110E+00
 -1.33769904E+01  3.13970229E+00  2.05911990E-01  8.18181270E-01 -1.39400595E+00
  7.61692140E-01  9.38448450E-01 -1.42862832E+00  6.86980710E-01  7.67158830E-01
 -1.40676156E+00  7.92670050E-01  9.25692840E-01  3.03947964E+00  1.12249368E+00
  2.75156730E-01
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       8       1       6       6       6       1       1       6       1       6
       1       6       6      16       6       6       1       6       8       1
       6       1       6       1       6       6       6       8       6       6
       6       1       1       6       1       6       1       6       8       6
       1       1       6       1       1       7       6       1       1       6
       1       1       6       1       1       6       1       1       6       1
       1
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.60000000E+01  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.20100000E+01
  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
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  1.40100000E+01  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
  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       9      10       6       6       6      12      12       6      12       6
      12       6       6      11       6       6      12       6       9      10
       6      12       6      12       6       6       6       7       6       6
       6      12      12       6      12       6      12       6      15       3
       8       8       3       8       8       1       3       8       8       3
       5       5       3       5       5       3       5       5       3       8
       8
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
       8       3       9       8       9       4       2       5       3       5
       2       6       9       8      10       9       4       7       4       1
       5       3       4       2       4       5       8       3       9       8
       8       4       2       5       3       4       2       5       7       8
       5       4      11       4       3      13      12       6       5       9
       5       4       8       5       4       5       4       3       2       1
       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7      11      16      22      29      37      46
      56      67      79      92     106     121     137       2       3       5
       8      12      17      23      30      38      47      57      68      80
      93     107     122     138       4       5       6       9      13      18
      24      31      39      48      58      69      81      94     108     123
     139       7       8       9      10      14      19      25      32      40
      49      59      70      82      95     109     124     140      11      12
      13      14      15      20      26      33      41      50      60      71
      83      96     110     125     141      16      17      18      19      20
      21      27      34      42      51      61      72      84      97     111
     126     142      22      23      24      25      26      27      28      35
      43      52      62      73      85      98     112     127     143      29
      30      31      32      33      34      35      36      44      53      63
      74      86      99     113     128     144      37      38      39      40
      41      42      43      44      45      54      64      75      87     100
     114     129     145      46      47      48      49      50      51      52
      53      54      55      65      76      88     101     115     130     146
      56      57      58      59      60      61      62      63      64      65
      66      77      89     102     116     131     147      67      68      69
      70      71      72      73      74      75      76      77      78      90
     103     117     132     148      79      80      81      82      83      84
      85      86      87      88      89      90      91     104     118     133
     149      92      93      94      95      96      97      98      99     100
     101     102     103     104     105     119     134     150     106     107
     108     109     110     111     112     113     114     115     116     117
     118     119     120     135     151     121     122     123     124     125
     126     127     128     129     130     131     132     133     134     135
     136      -1     137     138     139     140     141     142     143     144
     145     146     147     148     149     150     151      -1     153
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
RAL 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1
%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  5.53000000E+02  3.20000000E+02  6.56000000E+02  2.27000000E+02
  3.67000000E+02  4.69000000E+02  4.50000000E+02  4.69000000E+02  3.17000000E+02
  4.34000000E+02  4.81000000E+02  3.37000000E+02  3.67000000E+02  4.34000000E+02
  4.27000000E+02  3.67000000E+02  4.77000000E+02  4.88000000E+02  4.10000000E+02
  5.18000000E+02  3.17000000E+02  4.69000000E+02  4.69000000E+02  4.47000000E+02
  4.28000000E+02  5.46000000E+02  3.88000000E+02  3.17000000E+02  2.74000000E+02
  2.37000000E+02  3.35900000E+02  3.37300000E+02  3.03100000E+02  3.20600000E+02
  3.01500000E+02  3.72400000E+02  3.44300000E+02  4.78400000E+02  6.48000000E+02
  3.49700000E+02  3.77400000E+02  4.11700000E+02  3.69600000E+02  3.86100000E+02
  2.56600000E+02  2.79300000E+02  5.04000000E+02  4.11700000E+02  5.53000000E+02
  5.53000000E+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  9.60000000E-01  1.41000000E+00  1.25000000E+00  1.81000000E+00
  1.08000000E+00  1.40000000E+00  1.36400000E+00  1.40900000E+00  1.51000000E+00
  1.01000000E+00  1.34000000E+00  1.46300000E+00  1.08000000E+00  1.01000000E+00
  1.38100000E+00  1.08000000E+00  1.34300000E+00  1.33500000E+00  1.39400000E+00
  1.37100000E+00  1.50400000E+00  1.40400000E+00  1.40000000E+00  1.41900000E+00
  1.38000000E+00  1.35200000E+00  1.45900000E+00  1.49500000E+00  1.33600000E+00
  1.81000000E+00  1.09300000E+00  1.09200000E+00  1.53500000E+00  1.47000000E+00
  1.43900000E+00  1.37300000E+00  1.08700000E+00  1.38700000E+00  1.21400000E+00
  1.48700000E+00  1.46200000E+00  1.43400000E+00  9.74000000E-01  1.36200000E+00
  1.77000000E+00  1.73700000E+00  1.37100000E+00  1.43400000E+00  9.57200000E-01
  1.51360000E+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
  4.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
  8.00000000E+01  6.30000000E+01  5.00000000E+01  3.50000000E+01  5.50000000E+01
  5.00000000E+01  8.00000000E+01  5.00000000E+01  7.00000000E+01  3.50000000E+01
  5.00000000E+01  6.20000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
  7.00000000E+01  5.00000000E+01  5.00000000E+01  6.30000000E+01  6.30000000E+01
  6.30000000E+01  5.00000000E+01  7.00000000E+01  6.30000000E+01  3.50000000E+01
  7.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
  8.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
  7.00000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
  7.00000000E+01  5.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
  6.30000000E+01  5.00000000E+01  6.30000000E+01  6.30000000E+01  5.00000000E+01
  6.30000000E+01  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
  6.30000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  6.30000000E+01
  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  6.30000000E+01
  3.50000000E+01  5.00000000E+01  4.30000000E+01  5.00000000E+01  3.92000000E+01
  4.64000000E+01  3.94000000E+01  4.64000000E+01  6.32000000E+01  6.40000000E+01
  4.94000000E+01  6.62000000E+01  5.08000000E+01  6.78000000E+01  6.24000000E+01
  4.85000000E+01  6.98000000E+01  6.72000000E+01  6.87000000E+01  6.46000000E+01
  6.89000000E+01  6.48000000E+01  6.36000000E+01  6.60000000E+01  6.98000000E+01
  4.89000000E+01  6.36000000E+01  6.20000000E+01  6.39000000E+01  6.82000000E+01
  6.57000000E+01  6.49000000E+01  6.82000000E+01  6.60000000E+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  1.91113635E+00  2.06018753E+00  1.91113635E+00
  1.91462701E+00  1.92160833E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
  1.91113635E+00  2.19911580E+00  1.91113635E+00  2.04203610E+00  2.09439600E+00
  1.91113635E+00  1.72613137E+00  2.00189351E+00  2.05948940E+00  2.09439600E+00
  2.09439600E+00  1.97222290E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
  2.09439600E+00  1.91113635E+00  2.09439600E+00  1.98967620E+00  2.09439600E+00
  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.06647072E+00  2.15024656E+00
  1.94080696E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.04203610E+00
  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.09439600E+00  2.09439600E+00
  1.97396823E+00  2.09439600E+00  2.09439600E+00  2.14151991E+00  2.09439600E+00
  2.09439600E+00  2.02807346E+00  2.14850123E+00  2.31779824E+00  1.82212452E+00
  1.85703112E+00  1.94778828E+00  2.09439600E+00  1.89717371E+00  1.89891904E+00
  2.35445017E+00  1.91113635E+00  2.18166250E+00  2.24449438E+00  2.01760148E+00
  1.91113635E+00  1.91113635E+00  1.67551680E+00  1.89542838E+00  1.91200902E+00
  1.92073567E+00  1.89106506E+00  1.92108473E+00  1.93085858E+00  1.93557097E+00
  1.91846674E+00  1.92649525E+00  1.89926811E+00  1.89228679E+00  2.05250808E+00
  2.09457053E+00  2.08043336E+00  2.09387240E+00  2.15443535E+00  2.09683946E+00
  2.19405434E+00  1.99124700E+00  2.14588324E+00  2.09614133E+00  2.09334880E+00
  1.91061275E+00  2.06245646E+00  2.09317427E+00  1.69262103E+00  1.98112408E+00
  2.09299974E+00  1.93888710E+00  1.98112408E+00  2.09614133E+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  1.60000000E-01  1.50000000E-01  8.00000000E-01
  8.00000000E-02  2.00000000E-01  2.50000000E-01  1.80000000E-01  4.50000000E-01
  1.58000000E+00  5.50000000E-01  1.66666667E-01  2.50000000E-01  0.00000000E+00
  3.33333333E-01  3.62500000E+00  2.30000000E+00  2.40000000E+00  1.50000000E+00
  2.32500000E+00  5.37500000E+00  5.00000000E+00  3.00000000E+00  3.50000000E+00
  1.52500000E+00  6.52500000E+00  1.67500000E+00  2.50000000E-01  4.80000000E-01
  3.00000000E-01  3.83333333E-01  9.00000000E-01  2.87500000E+00  2.55000000E+00
  1.10000000E+00  4.00000000E+00  4.00000000E-01  1.05000000E+01  1.10000000E+00
  1.00000000E+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  3.00000000E+00  3.00000000E+00  1.00000000E+00
  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00
  2.00000000E+00  3.00000000E+00  3.00000000E+00  1.00000000E+00  3.00000000E+00
  3.00000000E+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  3.00000000E+00  2.00000000E+00
  3.00000000E+00  3.00000000E+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
%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  0.00000000E+00  0.00000000E+00
  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
  3.14159400E+00  3.14159400E+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  3.14159400E+00  3.14159400E+00  3.14159400E+00
  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  3.14159400E+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  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  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  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  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
%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  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  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  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
%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
  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  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  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  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  7.44975864E+05  1.40467023E+03  7.91544157E+05  1.45985502E+04
  6.82786631E+04  7.01803794E+05  4.71003287E+05  4.66922514E+04  5.81803229E+05
  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
  2.01562190E+06  5.97860700E+03  2.09861767E+06  4.93469320E+04  2.02461849E+05
  1.86068943E+06  1.32911052E+06  1.42791446E+05  1.61587928E+06  0.00000000E+00
  4.19430400E+06  7.91627154E+04  8.90987508E+01  8.59947003E+04  1.21014911E+03
  6.55825601E+03  7.62451550E+04  4.77908183E+04  4.33325458E+03  6.00750218E+04
  0.00000000E+00  1.79647996E+05  5.71629601E+03  5.46147253E+04  4.90239937E+01
  5.98885646E+04  7.50063100E+02  4.33325458E+03  5.30987710E+04  3.23283631E+04
  2.82099197E+03  4.09427581E+04  0.00000000E+00  1.26338489E+05  3.76169105E+03
  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.18621074E+04  9.55000044E+02
  5.34045360E+03  6.37148278E+04  3.93690817E+04  3.50301067E+03  4.96707306E+04
  0.00000000E+00  1.50848032E+05  4.64559155E+03  3.03448006E+03  3.76169105E+03
  5.89818288E+05  1.03954408E+03  6.28541240E+05  1.11851919E+04  5.33379252E+04
  5.57281136E+05  3.70622491E+05  3.63097246E+04  4.58874091E+05  0.00000000E+00
  1.28707992E+06  4.68711055E+04  3.17965283E+04  3.86654993E+04  3.61397723E+05
  7.42364908E+05  1.52094041E+03  7.85890042E+05  1.51483906E+04  6.91773368E+04
  6.96790708E+05  4.72934643E+05  4.75728872E+04  5.82511344E+05  0.00000000E+00
  1.59822324E+06  6.09592309E+04  4.17832254E+04  5.05435913E+04  4.60252016E+05
  5.81935564E+05  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  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
%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  7.50714425E+02  1.79702257E+01  6.93079947E+02  5.79323581E+01
  1.25287818E+02  6.14502845E+02  6.29300710E+02  1.03606917E+02  6.99746810E+02
  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
  1.28923404E+03  3.87070358E+01  1.17824605E+03  1.11203892E+02  2.25248294E+02
  1.04466382E+03  1.10369829E+03  1.89165096E+02  1.21753341E+03  0.00000000E+00
  2.04800000E+03  1.26451907E+02  2.33864085E+00  1.18043746E+02  8.61880722E+00
  2.00642027E+01  1.04660679E+02  1.03580945E+02  1.63092814E+01  1.16187983E+02
  0.00000000E+00  2.09772716E+02  1.85196588E+01  1.05031585E+02  1.73473071E+00
  9.85097219E+01  6.78541827E+00  1.63092814E+01  8.73413012E+01  8.51921330E+01
  1.31591746E+01  9.59185913E+01  0.00000000E+00  1.75916126E+02  1.50233639E+01
  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.07908863E+02  7.65648470E+00
  1.81057616E+01  9.56748258E+01  9.40124296E+01  1.46638650E+01  1.05648788E+02
  0.00000000E+00  1.92224012E+02  1.66953734E+01  1.34932874E+01  1.50233639E+01
  6.33305958E+02  1.46567808E+01  5.85549272E+02  4.80771660E+01  1.04986921E+02
  5.19163331E+02  5.29252520E+02  8.66220817E+01  5.89183300E+02  0.00000000E+00
  1.03022002E+03  9.73010751E+01  8.01410250E+01  8.83744760E+01  4.95732238E+02
  6.90894667E+02  1.72393904E+01  6.36687196E+02  5.44062826E+01  1.16264660E+02
  5.64503554E+02  5.81361517E+02  9.64152120E+01  6.45512297E+02  0.00000000E+00
  1.11633519E+03  1.07902982E+02  8.93335697E+01  9.82532117E+01  5.44002597E+02
  5.94825035E+02  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  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
     174     177      42     174     180      42     165     168      43     165
     171      43     156     159      43     156     162      43     147     150
      43     147     153      43     138     141      42     138     144      42
     126     129      42     126     132      42     117     120      42     117
     123      42     105     108      48      99     102      48      90      93
      48      87      96      48      66      69      48      60      63      48
      54      57      54      45      48      48      27      30      48      21
      24      48      12      15      48       9      18      48       0       3
      54
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
     165     174      44     156     165      44     147     156      44     138
     147      44     135     138      45     135     174      45     126     135
      45     117     126      44     114     117      46     111     114      47
     105     111      49      99     105      49      90     111      49      87
      90      49      84      87      49      84      99      49      78      81
      50      78      84      51      75      78      52      72      75      53
      66      72      49      60      66      49      51      54      55      51
      60      49      45      51      49      42      45      49      42      72
      49      39      42      56      36      39      57      36      75      58
      33      36      59      27      33      49      21      27      49      12
      33      49       9      12      49       6       9      49       6      21
      49       0       6      55
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
     177     174     180      90     171     165     174      91     168     165
     171      92     168     165     174      91     165     174     177      93
     165     174     180      93     162     156     165      91     159     156
     162      92     159     156     165      91     156     165     168      91
     156     165     171      91     153     147     156      91     150     147
     153      92     150     147     156      91     147     156     159      91
     147     156     162      91     144     138     147      93     141     138
     144      90     141     138     147      93     138     147     150      91
     138     147     153      91     135     138     141      96     135     138
     144      96     135     174     177      96     135     174     180      96
     132     126     135      96     129     126     132      90     129     126
     135      96     123     117     126      93     120     117     123      90
     120     117     126      93     117     126     129      93     117     126
     132      93     114     117     120      98     114     117     123      98
     108     105     111     101     102      99     105     101      99     105
     108     101      93      90     111     101      90      87      96     101
      87      90      93     101      84      87      96     101      84      99
     102     101      69      66      72     101      63      60      66     101
      60      66      69     101      51      54      57     111      51      60
      63     101      48      45      51     101      42      45      48     101
      30      27      33     101      24      21      27     101      21      27
      30     101      15      12      33     101      12       9      18     101
       9      12      15     101       6       9      18     101       6      21
      24     101       3       0       6     111
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
     156     165     174      94     147     156     165      94     138     135
     174      95     138     147     156      94     135     138     147      97
     135     174     165      97     126     135     138      95     126     135
     174      95     117     126     135      97     114     117     126      99
     111     114     117     100     105     111     114     102      99     105
     111     103      90     111     105     103      90     111     114     102
      87      84      99     103      87      90     111     103      84      87
      90     103      84      99     105     103      81      78      84     104
      78      84      87     105      78      84      99     105      75      78
      81     106      75      78      84     107      72      75      78     108
      66      72      75     109      60      66      72     103      54      51
      60     110      51      60      66     103      45      42      72     103
      45      51      54     110      45      51      60     103      42      45
      51     103      42      72      66     103      42      72      75     109
      39      36      75     112      39      42      45     113      39      42
      72     113      36      39      42     114      36      75      72     115
      36      75      78     116      33      36      39     117      33      36
      75     118      27      33      36     119      21      27      33     103
      12      33      27     103      12      33      36     119       9       6
      21     103       9      12      33     103       6       9      12     103
       6      21      27     103       0       6       9     110       0       6
      21     110
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
     171     165     174     177      10     171     165     174     180      10
     168     165     174     177      10     168     165     174     180      10
     162     156     165     168      14     162     156     165     171      14
     162     156     165     174      13     159     156     165     168      14
     159     156     165     171      14     159     156     165     174      13
     156     165     174     177      10     156     165     174     180      10
     153     147     156     159      14     153     147     156     162      14
     153     147     156     165      13     150     147     156     159      14
     150     147     156     162      14     150     147     156     165      13
     147     156     165     168      13     147     156     165     171      13
     144     138     135     174      41     144     138     147     150      10
     144     138     147     153      10     144     138     147     156      10
     141     138     135     174      41     141     138     147     150      10
     141     138     147     153      10     141     138     147     156      10
     138     135     174     177      41     138     135     174     180      41
     138     147     156     159      13     138     147     156     162      13
     135     138     147     150      10     135     138     147     153      10
     135     174     165     168      10     135     174     165     171      10
     132     126     135     138      41     132     126     135     174      41
     129     126     135     138      41     129     126     135     174      41
     126     135     138     141      41     126     135     138     144      41
     126     135     174     177      41     126     135     174     180      41
     123     117     126     129      10     123     117     126     132      10
     123     117     126     135      10     120     117     126     129      10
     120     117     126     132      10     120     117     126     135      10
     114     117     126     129      24     114     117     126     132      24
     111     114     117     120      42     111     114     117     123      42
     108     105     111     114      27     102      99     105     108      27
     102      99     105     111      27      96      87      84      99      27
      96      87      90     111      27      93      90      87      96      27
      93      90     111     105      27      93      90     111     114      27
      90     111     105     108      27      87      84      99     102      27
      84      87      90      93      27      84      99     105     108      27
      78      84      87      96      27      78      84      99     102      27
      69      66      72      75      27      63      60      66      69      27
      63      60      66      72      27      57      54      51      60      43
      54      51      60      63      27      51      60      66      69      27
      48      45      42      72      27      48      45      51      54      27
      48      45      51      60      27      45      51      54      57      43
      45      51      60      63      27      42      72      66      69      27
      39      42      45      48      27      30      27      33      36      27
      24      21      27      30      27      24      21      27      33      27
      18       9       6      21      27      18       9      12      33      27
      15      12       9      18      27      15      12      33      27      27
      15      12      33      36      27      12      33      27      30      27
       9       6      21      24      27       6       9      12      15      27
       6      21      27      30      27       3       0       6       9      43
       3       0       6      21      43       0       6       9      18      27
       0       6      21      24      27      99     111    -105    -108      50
      84     105     -99    -102      50      87     111     -90     -93      50
      84      90     -87     -96      50      60      72     -66     -69      50
      51      66     -60     -63      50      42      51     -45     -48      50
      21      33     -27     -30      50       6      27     -21     -24      50
       9      33     -12     -15      50       6      12      -9     -18      50
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
     147     138     135     174      40     147     138    -135     174      41
     147     156    -165     174      17     147     156    -165     174      18
     147     156    -165     174      19     138     135     174     165      40
     138     135    -174     165      41     138     147    -156     165      17
     138     147    -156     165      18     138     147    -156     165      19
     135     138     147     156      10     135     174    -165     156      10
     126     135     138     147      40     126     135    -138     147      41
     126     135     174     165      40     126     135    -174     165      41
     117     126     135     138      40     117     126    -135     138      41
     117     126     135     174      40     117     126    -135     174      41
     114     117     126     135      10     111     114     117     126      42
     105     111     114     117      43      99     105     111     114      27
      90      87      84      99      27      90     111    -105      99      27
      90     111     114     117      43      87      84      99     105      27
      87      90    -111     105      27      87      90     111     114      27
      84      87      90     111      27      84      99    -105     111      27
      81      78      84      87      27      81      78      84      99      27
      78      84      87      90      27      78      84      99     105      27
      75      78      84      87      27      75      78      84      99      27
      72      75      78      81      44      72      75      78      84      44
      66      72      75      78      45      60      66      72      75      27
      54      51      60      66      27      51      45      42      72      27
      51      60     -66      72      27      45      42      72      66      27
      45      42      72      75      27      45      51     -60      66      27
      42      39     -36      75      46      42      45      51      54      27
      42      45      51      60      27      42      72     -66      60      27
      42      72      75      78      45      39      36     -75      72      47
      39      36      75      78      47      39      42      45      51      27
      39      42      72      66      27      39      42     -72      75      27
      36      39      42      45      48      36      39     -42      72      48
      36      75      72      66      45      36      75     -72      42      45
      36      75      78      81      44      36      75      78      84      44
      33      36      39      42      46      33      36      75      72      47
      33      36      75      78      47      27      33      36      39      45
      27      33      36      75      45      21      27      33      36      27
      12       9       6      21      27      12      33     -27      21      27
      12      33      36      39      45      12      33      36      75      45
       9       6      21      27      27       9      12     -33      27      27
       9      12      33      36      27       6       9      12      33      27
       6      21     -27      33      27       0       6       9      12      27
       0       6      21      27      27      90     105    -111    -114      50
      78      87     -84     -99      50      84      75     -78     -81      49
      78      72     -75     -36      50      42      66     -72     -75      50
      45      60     -51     -54      50      45      72     -42     -39      50
      33      75     -36     -39      50      12      27     -33     -36      50
       0       6     -21      -9      50
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       7       8       9      10       3       4
       8       4       5       6       7       8       9      10      11      12
       5       6       7       8       9      10      12      13       6       7
       8      10      11      12      13      14      26       7      10      12
      13       8      12       9      10      11      12      13      10      11
      12      11      12      13      14      26      12      13      13      14
      15      25      26      27      14      15      16      23      25      26
      27      28      29      15      16      17      18      23      25      26
      27      16      17      18      19      21      23      24      25      26
      27      17      18      19      20      21      22      23      25      26
      18      19      21      25      19      20      21      22      23      24
      25      20      21      22      23      21      22      23      24      25
      26      23      24      25      24      25      26      27      25      26
      26      27      28      29      27      28      29      30      34      28
      29      30      31      33      34      35      36      29      30      34
      30      31      32      33      34      35      36      37      38      31
      32      33      34      35      36      38      39      32      33      34
      36      37      38      39      40      33      36      38      39      34
      38      35      36      37      38      39      36      37      38      37
      38      39      40      38      39      39      40      41      42      43
      40      41      42      43      44      45      46      41      42      43
      44      45      46      47      59      42      43      44      45      46
      43      44      45      46      44      45      46      47      48      49
      50      56      59      60      61      45      46      47      59      46
      47      59      47      48      49      50      51      52      53      56
      57      58      59      60      61      48      49      50      51      52
      53      54      55      56      59      60      61      49      50      51
      52      53      59      50      51      52      53      59      51      52
      53      54      55      56      57      58      59      52      53      54
      55      56      53      54      55      56      54      55      56      57
      58      59      60      61      55      56      57      58      59      56
      57      58      59      57      58      59      60      61      58      59
      60      61      59      60      61      60      61      61       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)                                                                   
oh  ho  ca  ca  ca  ha  ha  ca  ha  ca  ha  ca  cc  ss  ca  ca  ha  ca  oh  ho  
ca  ha  ca  ha  ca  cd  c   o   ca  ca  ca  ha  ha  ca  ha  ca  ha  ca  os  c3  
h1  h1  c3  h1  h1  n3  c3  h1  h1  c3  hc  hc  c3  hc  hc  c3  hc  hc  c3  h1  
h1  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
M   E   M   M   M   E   E   B   E   S   E   M   M   S   B   S   E   S   S   E   
B   E   B   E   S   M   M   E   M   B   S   E   E   M   E   M   E   M   M   M   
E   E   M   E   E   M   3   E   E   3   E   E   3   E   E   B   E   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       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       0       0       0       0       0
       0
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.50000000E+00  8.00000000E-01  1.70000000E+00  1.70000000E+00  1.70000000E+00
  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.70000000E+00  1.80000000E+00  1.70000000E+00
  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.50000000E+00  8.00000000E-01
  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00
  1.70000000E+00  1.70000000E+00  1.50000000E+00  1.70000000E+00  1.70000000E+00
  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.50000000E+00  1.70000000E+00
  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.30000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  8.50000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.20000000E-01  7.20000000E-01  9.60000000E-01  7.20000000E-01
  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
  7.20000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01  7.20000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
  7.90000000E-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
  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
  8.50000000E-01