File: rGACC.nowat.parm7

package info (click to toggle)
cpptraj 5.1.0%2Bdfsg-4
links: PTS, VCS
area: main
in suites: sid, trixie
size: 138,900 kB
sloc: cpp: 145,621; ansic: 34,635; sh: 11,365; f90: 971; makefile: 770; awk: 242
file content (959 lines) | stat: -rw-r--r-- 76,071 bytes
%VERSION  VERSION_STAMP = V0001.000  DATE = 06/07/13  14:49:07                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
     131      17      46      91     102     140     215     273       0       0
     709       7      91     140     273      43      82      55      29       1
       0       0       0       0       0       0       0       2      33       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
HO5'O5' C5' H5' H5''C4' H4' O4' C1' H1' N9  C8  H8  N7  C5  C6  O6  N1  H1  C2  
N2  H21 H22 N3  C4  C3' H3' C2' H2' O2' HO2'O3' P   OP1 OP2 O5' C5' H5' H5''C4' 
H4' O4' C1' H1' N9  C8  H8  N7  C5  C6  N6  H61 H62 N1  C2  H2  N3  C4  C3' H3' 
C2' H2' O2' HO2'O3' P   OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1  C6  H6  
C5  H5  C4  N4  H41 H42 N3  C2  O2  C3' H3' C2' H2' O2' HO2'O3' P   OP1 OP2 O5' 
C5' H5' H5''C4' H4' O4' C1' H1' N1  C6  H6  C5  H5  C4  N4  H41 H42 N3  C2  O2  
C3' H3' C2' H2' O2' HO2'O3' HO3'Na+ Na+ Na+ 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  7.82647785E+00 -1.13397373E+01  1.01680434E+00  1.23729417E+00  1.23729417E+00
  1.94067495E+00  2.13929802E+00 -6.46527204E+00  3.48045930E-01  3.65539338E+00
  8.96537160E-01  2.50374402E+00  2.98845720E+00 -1.04031111E+01  3.17796912E+00
  8.69203710E+00 -1.01990213E+01 -8.72301501E+00  6.23931552E+00  1.39528151E+01
 -1.76246086E+01  7.95221172E+00  7.95221172E+00 -1.15219603E+01  2.22676506E+00
  3.68454906E+00  1.12067145E+00  1.22089410E+00  1.77120756E+00 -1.11866700E+01
  7.62785478E+00 -9.55941858E+00  2.12508463E+01 -1.41405048E+01 -1.41405048E+01
 -9.09110547E+00  1.01680434E+00  1.23729417E+00  1.23729417E+00  1.94067495E+00
  2.13929802E+00 -6.46527204E+00  7.17958620E-01  3.65721561E+00 -4.57379730E-01
  3.65539338E+00  2.82992319E+00 -1.10664028E+01  9.38448450E-01  1.27720101E+01
 -1.64346924E+01  7.49847645E+00  7.49847645E+00 -1.38762815E+01  1.07056013E+01
  8.61914790E-01 -1.27501433E+01  5.56326819E+00  3.68454906E+00  1.12067145E+00
  1.22089410E+00  1.77120756E+00 -1.11866700E+01  7.62785478E+00 -9.55941858E+00
  2.12508463E+01 -1.41405048E+01 -1.41405048E+01 -9.09110547E+00  1.01680434E+00
  1.23729417E+00  1.23729417E+00  1.94067495E+00  2.13929802E+00 -6.46527204E+00
  1.20267180E-01  3.69730467E+00 -8.81959320E-01  9.65781900E-02  3.56792634E+00
 -9.50292945E+00  3.51325944E+00  1.49149526E+01 -1.73658519E+01  7.71532182E+00
  7.71532182E+00 -1.38197923E+01  1.37359697E+01 -1.13925820E+01  3.68454906E+00
  1.12067145E+00  1.22089410E+00  1.77120756E+00 -1.11866700E+01  7.62785478E+00
 -9.55941858E+00  2.12508463E+01 -1.41405048E+01 -1.41405048E+01 -9.09110547E+00
  1.01680434E+00  1.23729417E+00  1.23729417E+00  1.94067495E+00  2.13929802E+00
 -6.46527204E+00  1.20267180E-01  3.69730467E+00 -8.81959320E-01  9.65781900E-02
  3.56792634E+00 -9.50292945E+00  3.51325944E+00  1.49149526E+01 -1.73658519E+01
  7.71532182E+00  7.71532182E+00 -1.38197923E+01  1.37359697E+01 -1.13925820E+01
  3.68454906E+00  1.12067145E+00  1.22089410E+00  1.77120756E+00 -1.11866700E+01
  7.62785478E+00 -1.19192064E+01  7.97407848E+00  1.82223000E+01  1.82223000E+01
  1.82223000E+01
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       1       8       6       1       1       6       1       8       6       1
       7       6       1       7       6       6       8       7       1       6
       7       1       1       7       6       6       1       6       1       8
       1       8      15       8       8       8       6       1       1       6
       1       8       6       1       7       6       1       7       6       6
       7       1       1       7       6       1       7       6       6       1
       6       1       8       1       8      15       8       8       8       6
       1       1       6       1       8       6       1       7       6       1
       6       1       6       7       1       1       7       6       8       6
       1       6       1       8       1       8      15       8       8       8
       6       1       1       6       1       8       6       1       7       6
       1       6       1       6       7       1       1       7       6       8
       6       1       6       1       8       1       8       1      11      11
      11
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00
  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00
  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01
  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01
  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01
  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01
  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01
  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01
  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00
  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.00800000E+00  1.60000000E+01
  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01
  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01
  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.40100000E+01  1.00800000E+00
  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.60000000E+01  1.20100000E+01
  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.00800000E+00
  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01
  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.40100000E+01
  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.60000000E+01
  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01
  1.00800000E+00  1.60000000E+01  1.00800000E+00  2.29900000E+01  2.29900000E+01
  2.29900000E+01
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       2       3       4       4       3       4       5       3       6
       7       8       9       7       8       8      10       7      11       8
       7      11      11       7       8       3       4       3       4       2
       1       5      12      10      10       5       3       4       4       3
       4       5       3       6       7       8       9       7       8       8
       7      11      11       7       8       9       7       8       3       4
       3       4       2       1       5      12      10      10       5       3
       4       4       3       4       5       3       6       7       8      13
       8      14       8       7      11      11       7       8      10       3
       4       3       4       2       1       5      12      10      10       5
       3       4       4       3       4       5       3       6       7       8
      13       8      14       8       7      11      11       7       8      10
       3       4       3       4       2       1       2       1      15      15
      15
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
       5       7      10       5       4      12       6      11      15       7
      12       7       3       6       7       7       4       7       3       5
       4       2       1       1       1      10       5       5       3       2
       1       5       7       3       2       7      10       5       4      12
       6      11      15       7      12       7       3       6       8       8
       5       2       1       4       3       2       1       1      10       5
       5       3       2       1       5       7       3       2       7      10
       5       4      12       6      11      15       7      12       9       4
       7       3       6       4       2       1       2       2       1      10
       5       5       3       2       1       5       7       3       2       7
      10       5       4      12       6      11      15       7      12       9
       4       7       3       6       4       2       1       2       2       1
       7       5       5       3       2       1       1       1       1       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)                                                                   
G5  A   C   C3  Na+ Na+ Na+ 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1      33      66      97     129     130     131
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  2.30000000E+02  5.53000000E+02  3.40000000E+02  3.20000000E+02  3.10000000E+02
  3.20000000E+02  4.61000000E+02  4.34000000E+02  4.81000000E+02  4.83000000E+02
  4.34000000E+02  4.27000000E+02  5.70000000E+02  4.18000000E+02  4.47000000E+02
  5.20000000E+02  4.14000000E+02  3.67000000E+02  5.29000000E+02  4.40000000E+02
  4.36000000E+02  3.40000000E+02  3.37000000E+02  3.40000000E+02  3.10000000E+02
  3.20000000E+02  3.67000000E+02  5.02000000E+02  4.69000000E+02  3.67000000E+02
  5.29000000E+02  4.40000000E+02  3.20000000E+02  5.25000000E+02  4.57000000E+02
  3.67000000E+02  4.27000000E+02  3.67000000E+02  5.49000000E+02  4.48000000E+02
  4.24000000E+02  5.53000000E+02  5.53000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.61000000E+00  9.60000000E-01  1.09000000E+00  1.41000000E+00  1.52600000E+00
  1.41000000E+00  1.35400000E+00  1.01000000E+00  1.34000000E+00  1.33900000E+00
  1.01000000E+00  1.38100000E+00  1.22900000E+00  1.38800000E+00  1.41900000E+00
  1.37000000E+00  1.39100000E+00  1.08000000E+00  1.30400000E+00  1.37100000E+00
  1.37400000E+00  1.09000000E+00  1.47500000E+00  1.09000000E+00  1.52600000E+00
  1.41000000E+00  1.08000000E+00  1.32400000E+00  1.40400000E+00  1.08000000E+00
  1.30400000E+00  1.37100000E+00  1.41000000E+00  1.48000000E+00  1.35800000E+00
  1.08000000E+00  1.43300000E+00  1.08000000E+00  1.35000000E+00  1.36500000E+00
  1.38300000E+00  9.57200000E-01  1.51360000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  1.00000000E+02  4.50000000E+01  5.00000000E+01  5.00000000E+01  5.50000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  1.00000000E+02  3.50000000E+01
  7.00000000E+01  5.00000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01
  7.00000000E+01  8.00000000E+01  6.30000000E+01  5.00000000E+01  7.00000000E+01
  8.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01
  5.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+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  4.00000000E+01  5.00000000E+01  5.00000000E+01
  6.00000000E+01  5.00000000E+01  3.50000000E+01  5.00000000E+01  5.00000000E+01
  4.00000000E+01  5.00000000E+01  5.00000000E+01  5.50000000E+01  5.00000000E+01
  7.00000000E+01  7.00000000E+01  6.30000000E+01  7.00000000E+01  7.00000000E+01
  7.00000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
  5.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+01  5.00000000E+01
  1.40000000E+02  1.00000000E+02  8.00000000E+01  7.00000000E+01  5.00000000E+01
  7.00000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  5.00000000E+01
  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  8.00000000E+01
  7.00000000E+01  7.00000000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  1.88897066E+00  1.79070858E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.10312265E+00  2.09439600E+00
  2.08217869E+00  2.09439600E+00  1.95826026E+00  2.05948940E+00  2.02458280E+00
  2.15199189E+00  2.10486798E+00  2.08043336E+00  2.03854544E+00  2.18515316E+00
  2.24798504E+00  1.94255229E+00  2.22878641E+00  2.26892900E+00  1.92684432E+00
  2.14762857E+00  1.83957782E+00  1.81165254E+00  1.91113635E+00  2.14762857E+00
  1.98793087E+00  1.85354046E+00  2.20260646E+00  1.91113635E+00  1.91113635E+00
  2.24798504E+00  2.19562514E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00  2.01498349E+00
  1.93731630E+00  2.25322103E+00  2.04727209E+00  2.06996138E+00  2.15548255E+00
  2.04727209E+00  2.31081692E+00  2.14762857E+00  1.83957782E+00  1.81165254E+00
  2.14762857E+00  1.98793087E+00  2.24798504E+00  1.91113635E+00  1.91113635E+00
  2.09265067E+00  2.10312265E+00  2.13802925E+00  2.10312265E+00  2.15199189E+00
  2.09614133E+00  2.12057595E+00  2.08916001E+00  2.12232128E+00  2.08916001E+00
  2.04203610E+00  2.07868803E+00  2.11533996E+00  2.06996138E+00  2.11010397E+00
  2.11533996E+00  2.05250808E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  1.85181000E-01  1.25653100E+00  3.54858000E-01  1.17500000E+00  1.44000000E-01
  2.50000000E-01  0.00000000E+00  1.66666667E-01  3.83333333E-01  1.55555556E-01
  1.60000000E-01  2.50000000E-01  1.20000000E+00  0.00000000E+00  2.40000000E+00
  4.80000000E+00  1.50000000E+00  3.00000000E+00  1.35000000E+00  5.45000000E+00
  4.15000000E+00  1.70000000E+00  1.00000000E+01  1.65000000E+00  2.55000000E+00
  1.00000000E-01  3.83000000E-01  7.05100000E-01  1.06546000E+00  4.42730000E-01
  2.56020000E-01  6.50000000E-01  2.00000000E-01  2.50000000E-01  1.80000000E-01
  1.17804000E+00  9.21020000E-02  9.62830000E-01  6.80000000E+00  3.50000000E+00
  9.65610000E-01  1.07403000E+00  4.57540000E-01  3.09170000E-01  4.00000000E+00
  1.85000000E+00  6.65000000E+00  1.45000000E+00  1.22506000E+00  1.63459000E+00
  9.37470000E-01  3.10330000E-01  1.00000000E+00  1.10000000E+00  1.05000000E+01
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  1.00000000E+00  2.00000000E+00  3.00000000E+00  2.00000000E+00  3.00000000E+00
  1.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+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  2.00000000E+00
  2.00000000E+00  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00
  4.00000000E+00  2.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00
  1.00000000E+00  2.00000000E+00  3.00000000E+00  2.00000000E+00  2.00000000E+00
  1.00000000E+00  2.00000000E+00  3.00000000E+00  4.00000000E+00  2.00000000E+00
  2.00000000E+00  2.00000000E+00  2.00000000E+00  1.00000000E+00  2.00000000E+00
  3.00000000E+00  4.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  5.54929070E-01  6.14285649E+00  6.23514744E+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
  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
  3.14159400E+00  0.00000000E+00  1.30473540E+00  1.08709624E-01  2.94350428E+00
  6.93698862E-02  0.00000000E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00
  3.33317067E+00  5.15976777E+00  6.07541257E+00  3.14159400E+00  3.14159400E+00
  1.20061600E+00  2.72899799E-01  2.99461452E+00  3.33220149E-01  3.14159400E+00
  3.14159400E+00  3.14159400E+00  3.14159400E+00  2.56544660E+00  2.87571043E-01
  3.24417403E+00  5.61280675E-01  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  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  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  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  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)                                                                 
  0.00000000E+00  0.00000000E+00  5.81803229E+05  0.00000000E+00  7.91544157E+05
  1.04308023E+06  0.00000000E+00  4.66922514E+04  6.78771368E+04  3.25969625E+03
  0.00000000E+00  4.58874091E+05  6.28541240E+05  3.63097246E+04  3.61397723E+05
  0.00000000E+00  3.15360051E+04  4.68930885E+04  2.09814978E+03  2.44050579E+04
  1.32801250E+03  0.00000000E+00  7.44975864E+05  9.95480466E+05  6.20665997E+04
  5.89818288E+05  4.24594555E+04  9.44293233E+05  0.00000000E+00  7.01803794E+05
  9.24822270E+05  6.01816484E+04  5.57281136E+05  4.15766412E+04  8.82619071E+05
  8.19971662E+05  0.00000000E+00  4.09427581E+04  5.98885646E+04  2.82099197E+03
  3.17965283E+04  1.80748014E+03  5.46147253E+04  5.30987710E+04  2.43828624E+03
  0.00000000E+00  4.71003287E+05  6.47841731E+05  3.69471530E+04  3.70622491E+05
  2.47595516E+04  6.06829342E+05  5.74393458E+05  3.23283631E+04  3.79876399E+05
  0.00000000E+00  1.40467023E+03  2.56678134E+03  5.94667300E+01  1.03954408E+03
  3.20009193E+01  2.12601181E+03  2.27577561E+03  4.90239937E+01  1.02595236E+03
  1.39982777E-01  0.00000000E+00  1.98683736E+06  2.54188684E+06  1.81087383E+05
  1.58759528E+06  1.27716552E+05  2.45746558E+06  2.25370349E+06  1.60682053E+05
  1.64263766E+06  8.41065839E+03  6.02589390E+06  0.00000000E+00  4.96707306E+04
  7.18621074E+04  3.50301067E+03  3.86654993E+04  2.26273716E+03  6.58473870E+04
  6.37148278E+04  3.03448006E+03  3.93690817E+04  6.63368273E+01  1.90880272E+05
  3.76169105E+03  0.00000000E+00  6.00750218E+04  8.59947003E+04  4.33325458E+03
  4.68711055E+04  2.82099197E+03  7.91627154E+04  7.62451550E+04  3.76169105E+03
  4.77908183E+04  8.90987508E+01  2.26202022E+05  4.64559155E+03  5.71629601E+03
  0.00000000E+00  1.02772745E+05  1.49995867E+05  7.11465296E+03  7.98522793E+04
  4.56604314E+03  1.36919347E+05  1.32990267E+05  6.15221292E+03  8.12116828E+04
  1.25820601E+02  4.01624254E+05  7.65043029E+03  9.47658423E+03  1.55205818E+04
  0.00000000E+00  5.82511344E+05  7.85890042E+05  4.75728872E+04  4.60252016E+05
  3.23234673E+04  7.42364908E+05  6.96790708E+05  4.17832254E+04  4.72934643E+05
  1.52094041E+03  1.95739541E+06  5.05435913E+04  6.09592309E+04  1.04820861E+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)                                                                 
  0.00000000E+00  0.00000000E+00  6.99746810E+02  0.00000000E+00  6.93079947E+02
  6.75612247E+02  0.00000000E+00  1.03606917E+02  1.06076943E+02  1.43076527E+01
  0.00000000E+00  5.89183300E+02  5.85549272E+02  8.66220817E+01  4.95732238E+02
  0.00000000E+00  8.51470647E+01  8.81685417E+01  1.14788417E+01  7.10161395E+01
  9.13231543E+00  0.00000000E+00  7.50714425E+02  7.36907417E+02  1.13252061E+02
  6.33305958E+02  9.36708259E+01  8.01323529E+02  0.00000000E+00  6.14502845E+02
  5.99015525E+02  9.40505980E+01  5.19163331E+02  7.81725398E+01  6.53361429E+02
  5.31102864E+02  0.00000000E+00  9.59185913E+01  9.85097219E+01  1.31591746E+01
  8.01410250E+01  1.05333009E+01  1.05031585E+02  8.73413012E+01  1.20953369E+01
  0.00000000E+00  6.29300710E+02  6.26720080E+02  9.21192136E+01  5.29252520E+02
  7.54103785E+01  6.77220874E+02  5.55666448E+02  8.51921330E+01  5.64885984E+02
  0.00000000E+00  1.79702257E+01  2.06278363E+01  1.93248820E+00  1.46567808E+01
  1.41762397E+00  2.09604198E+01  1.82891803E+01  1.73473071E+00  1.53505284E+01
  9.37598976E-02  0.00000000E+00  1.27682121E+03  1.22636552E+03  2.01468199E+02
  1.08210555E+03  1.69194406E+02  1.34630496E+03  1.08732781E+03  1.87626421E+02
  1.16041466E+03  4.34187588E+01  2.19561270E+03  0.00000000E+00  1.05648788E+02
  1.07908863E+02  1.46638650E+01  8.83744760E+01  1.17854122E+01  1.15327881E+02
  9.56748258E+01  1.34932874E+01  9.40124296E+01  2.01792524E+00  2.04498832E+02
  1.50233639E+01  0.00000000E+00  1.16187983E+02  1.18043746E+02  1.63092814E+01
  9.73010751E+01  1.31591746E+01  1.26451907E+02  1.04660679E+02  1.50233639E+01
  1.03580945E+02  2.33864085E+00  2.22617115E+02  1.66953734E+01  1.85196588E+01
  0.00000000E+00  2.36133213E+02  2.42242668E+02  3.24719551E+01  1.97338832E+02
  2.60136673E+01  2.58405233E+02  2.14778698E+02  2.98534933E+01  2.09807371E+02
  4.31824675E+00  4.60918488E+02  3.32906603E+01  3.70514656E+01  7.36779156E+01
  0.00000000E+00  6.45512297E+02  6.36687196E+02  9.64152120E+01  5.44002597E+02
  7.94739459E+01  6.90894667E+02  5.64503554E+02  8.93335697E+01  5.81361517E+02
  1.72393904E+01  1.16838958E+03  9.82532117E+01  1.07902982E+02  2.19857570E+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)                                                                   
      87      90       2      81      84       3      75      78       3      60
      63       8      60      66       8      51      54      11      33      36
      18      24      27      22      15      18       3       6       9      24
       6      12      24       0       3       2     186     189       2     180
     183       3     174     177       3     162     165      27     150     153
       8     150     156       8     135     138      30     126     129      22
     117     120       3     108     111      24     108     114      24     279
     282       2     273     276       3     267     270       3     249     252
       8     249     255       8     240     243      36     234     237      38
     225     228      22     216     219       3     207     210      24     207
     213      24     378     381       2     372     375       2     366     369
       3     360     363       3     342     345       8     342     348       8
     333     336      36     327     330      38     318     321      22     309
     312       3     300     303      24     300     306      24
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      93      96       1      81      87       4      75      81       5      75
      93       6      69      72       7      57      60       9      57      69
      10      51      57      12      45      48      13      45      51      14
      42      45      15      42      72      16      39      42      17      33
      39      19      30      33      20      30      72      21      24      30
      23      24      81       5      21      24       6      15      21       6
      15      75       5       6      15      25       3       6      26     192
     195       1     180     186       4     174     180       5     174     192
       6     168     171       7     162     168      28     159     162      28
     147     150       9     147     159      10     144     147      29     144
     171      16     141     144      17     135     141      31     132     135
      32     132     171      21     126     132      23     126     180       5
     123     126       6     117     123       6     117     174       5     108
     117      25     105     108      33      96      99      34      96     102
      34      96     105       1     285     288       1     273     279       4
     267     273       5     267     285       6     261     264      13     258
     261      35     246     249       9     246     258      10     240     246
      37     234     240      39     231     234      40     231     261      41
     225     231      23     225     273       5     222     225       6     216
     222       6     216     267       5     207     216      25     204     207
      33     195     198      34     195     201      34     195     204       1
     366     372       4     360     366       5     360     378       4     354
     357      13     351     354      35     339     342       9     339     351
      10     333     339      37     327     333      39     324     327      40
     324     354      41     318     324      23     318     366       5     315
     318       6     309     315       6     309     360       5     300     309
      25     297     300      33     288     291      34     288     294      34
     288     297       1
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      84      81      87       3      81      87      90       5      78      75
      81       6      78      75      93       7      75      81      84       6
      63      60      66      10      57      60      63      12      57      60
      66      12      54      51      57      14      45      51      54      19
      36      33      39      26      30      33      36      30      27      24
      30      34      27      24      81      35      24      81      84       6
      21      24      27      39      18      15      21       7      18      15
      75       6      15      75      78       6      12       6      15      42
       9       6      12      43       9       6      15      42       6      15
      18      44       3       6       9      47       3       6      12      47
       0       3       6      49     183     180     186       3     180     186
     189       5     177     174     180       6     177     174     192       7
     174     180     183       6     165     162     168      50     159     162
     165      50     153     150     156      10     147     150     153      12
     147     150     156      12     138     135     141      58     132     135
     138      61     129     126     132      34     129     126     180      35
     126     180     183       6     123     126     129      39     120     117
     123       7     120     117     174       6     117     174     177       6
     114     108     117      42     111     108     114      43     111     108
     117      42     108     117     120      44     105     108     111      64
     105     108     114      64     276     273     279       3     273     279
     282       5     270     267     273       6     270     267     285       7
     267     273     276       6     252     249     255      10     246     249
     252      12     246     249     255      12     243     240     246      70
     237     234     240      73     234     240     243      75     231     234
     237      77     228     225     231      34     228     225     273      35
     225     273     276       6     222     225     228      39     219     216
     222       7     219     216     267       6     216     267     270       6
     213     207     216      42     210     207     213      43     210     207
     216      42     207     216     219      44     204     207     210      64
     204     207     213      64     369     366     372       3     366     372
     375       5     363     360     366       6     363     360     378       3
     360     366     369       6     360     378     381       5     345     342
     348      10     339     342     345      12     339     342     348      12
     336     333     339      70     330     327     333      73     327     333
     336      75     324     327     330      77     321     318     324      34
     321     318     366      35     318     366     369       6     315     318
     321      39     312     309     315       7     312     309     360       6
     309     360     363       6     306     300     309      42     303     300
     306      43     303     300     309      42     300     309     312      44
     297     300     303      64     297     300     306      64
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      93      96      99       1      93      96     102       1      93      96
     105       2      81      75      93       4      75      81      87       8
      75      93      96       9      60      57      69      11      57      69
      72      13      51      57      60      15      51      57      69      16
      48      45      51      17      45      42      72      18      45      51
      57      20      42      45      48      21      42      45      51      22
      42      72      69      23      39      42      45      24      39      42
      72      25      33      30      72      27      33      39      42      28
      30      24      81      29      30      33      39      31      30      72
      42      32      30      72      69      33      24      30      33      36
      24      30      72      37      24      81      75      38      24      81
      87       8      21      15      75       4      21      24      30      40
      21      24      81       4      15      21      24      41      15      75
      81      38      15      75      93       4       6      15      21      45
       6      15      75      46       3       6      15      48     192     195
     198       1     192     195     201       1     192     195     204       2
     180     174     192       4     174     180     186       8     174     192
     195       9     162     168     171      51     159     162     168      52
     150     147     159      11     147     144     171      53     147     159
     162      54     144     147     150      55     144     147     159      56
     144     171     168      23     141     144     147      57     141     144
     171      25     135     132     171      59     135     141     144      60
     132     126     180      29     132     135     141      62     132     171
     144      32     132     171     168      33     126     132     135      63
     126     132     171      37     126     180     174      38     126     180
     186       8     123     117     174       4     123     126     132      40
     123     126     180       4     117     123     126      41     117     174
     180      38     117     174     192       4     108     117     123      45
     108     117     174      46     105     108     117      65     102      96
     105       1      99      96     102      66      99      96     105       1
      96     105     108      67     285     288     291       1     285     288
     294       1     285     288     297       2     273     267     285       4
     267     273     279       8     267     285     288       9     258     261
     264      68     249     246     258      11     246     258     261      69
     240     246     249      71     240     246     258      72     234     231
     261      74     234     240     246      76     231     225     273      29
     231     234     240      78     231     261     258      79     231     261
     264      80     225     231     234      81     225     231     261      82
     225     273     267      38     225     273     279       8     222     216
     267       4     222     225     231      40     222     225     273       4
     216     222     225      41     216     267     273      38     216     267
     285       4     207     216     222      45     207     216     267      46
     204     207     216      65     201     195     204       1     198     195
     201      66     198     195     204       1     195     204     207      67
     366     360     378       8     360     366     372       8     351     354
     357      68     342     339     351      11     339     351     354      69
     333     339     342      71     333     339     351      72     327     324
     354      74     327     333     339      76     324     318     366      29
     324     327     333      78     324     354     351      79     324     354
     357      80     318     324     327      81     318     324     354      82
     318     366     360      38     318     366     372       8     315     309
     360       4     315     318     324      40     315     318     366       4
     309     315     318      41     309     360     366      38     309     360
     378       8     300     309     315      45     300     309     360      46
     297     300     309      65     294     288     297       1     291     288
     294      66     291     288     297       1     288     297     300      67
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      84      81      75      93       6      84      81     -75      93       7
      84      81      87      90       8      78      75      81      84      10
      78      75      81      87       6      78      75     -81      87       7
      78      75      93      96       9      75      81      87      90       6
      75      81     -87      90      11      66      60      57      69      15
      63      60      57      69      15      54      51      57      60      17
      54      51      57      69      17      51      57      60      63      15
      51      57      60      66      15      48      45      51      54      19
      42      45      51      54      19      36      33      30      72      22
      36      33      39      42      23      30      24      81      84      10
      27      24      30      33      14      27      24      30      72      14
      27      24      81      75      10      27      24      81      84      10
      27      24      81      87      10      24      30      33      36      22
      24      81      75      78      10      24      81      87      90       6
      24      81     -87      90      11      21      15      75      78       6
      21      15     -75      78       7      21      24      81      84       6
      21      24     -81      84       7      18      15      21      24       9
      18      15      75      78      10      18      15      75      81      10
      18      15      75      93       6      18      15     -75      93       7
      15      21      24      27       9      15      75      81      84      10
      12       6      15      18      10      12       6      15      21       6
      12       6      15      75      10       9       6      15      18      10
       9       6      15      21       6       9       6      15      75      10
       6      15      75      78      10       3       6      15      18       6
       0       3       6       9       8       0       3       6      12       8
       0       3       6      15       8     183     180     174     192       6
     183     180    -174     192       7     183     180     186     189       8
     177     174     180     183      10     177     174     180     186       6
     177     174    -180     186       7     177     174     192     195       9
     174     180     186     189       6     174     180    -186     189      11
     165     162     168     171      39     156     150     147     159      15
     153     150     147     159      15     147     159     162     165      39
     144     147     150     153      15     144     147     150     156      15
     138     135     132     171      22     138     135     141     144      23
     132     126     180     183      10     129     126     132     135      14
     129     126     132     171      14     129     126     180     174      10
     129     126     180     183      10     129     126     180     186      10
     126     132     135     138      22     126     180     174     177      10
     126     180     186     189       6     126     180    -186     189      11
     123     117     174     177       6     123     117    -174     177       7
     123     126     180     183       6     123     126    -180     183       7
     120     117     123     126       9     120     117     174     177      10
     120     117     174     180      10     120     117     174     192       6
     120     117    -174     192       7     117     123     126     129       9
     117     174     180     183      10     114     108     117     120      10
     114     108     117     123       6     114     108     117     174      10
     111     108     117     120      10     111     108     117     123       6
     111     108     117     174      10     108     117     174     177      10
     105     108     117     120       6      96     105     108     111       9
      96     105     108     114       9     276     273     267     285       6
     276     273    -267     285       7     276     273     279     282       8
     270     267     273     276      10     270     267     273     279       6
     270     267    -273     279       7     270     267     285     288       9
     267     273     279     282       6     267     273    -279     282      11
     255     249     246     258      15     252     249     246     258      15
     243     240     246     249      25     243     240     246     258      25
     240     246     249     252      15     240     246     249     255      15
     237     234     231     261      46     237     234     240     243      47
     237     234     240     246      47     231     225     273     276      10
     231     234     240     243      47     228     225     231     234      14
     228     225     231     261      14     228     225     273     267      10
     228     225     273     276      10     228     225     273     279      10
     225     231     234     237      46     225     273     267     270      10
     225     273     279     282       6     225     273    -279     282      11
     222     216     267     270       6     222     216    -267     270       7
     222     225     273     276       6     222     225    -273     276       7
     219     216     222     225       9     219     216     267     270      10
     219     216     267     273      10     219     216     267     285       6
     219     216    -267     285       7     216     222     225     228       9
     216     267     273     276      10     213     207     216     219      10
     213     207     216     222       6     213     207     216     267      10
     210     207     216     219      10     210     207     216     222       6
     210     207     216     267      10     207     216     267     270      10
     204     207     216     219       6     195     204     207     210       9
     195     204     207     213       9     369     366     360     378       6
     369     366    -360     378       7     369     366     372     375       8
     366     360     378     381       6     366     360    -378     381      11
     363     360     366     369      10     363     360     366     372       6
     363     360    -366     372       7     363     360     378     381       8
     360     366     372     375       6     360     366    -372     375      11
     348     342     339     351      15     345     342     339     351      15
     336     333     339     342      25     336     333     339     351      25
     333     339     342     345      15     333     339     342     348      15
     330     327     324     354      46     330     327     333     336      47
     330     327     333     339      47     324     318     366     369      10
     324     327     333     336      47     321     318     324     327      14
     321     318     324     354      14     321     318     366     360      10
     321     318     366     369      10     321     318     366     372      10
     318     324     327     330      46     318     366     360     363      10
     318     366     372     375       6     318     366    -372     375      11
     315     309     360     363       6     315     309    -360     363       7
     315     318     366     369       6     315     318    -366     369       7
     312     309     315     318       9     312     309     360     363      10
     312     309     360     366      10     312     309     360     378       6
     312     309    -360     378       7     309     315     318     321       9
     309     360     366     369      10     309     360     378     381       6
     309     360    -378     381      11     306     300     309     312      10
     306     300     309     315       6     306     300     309     360      10
     303     300     309     312      10     303     300     309     315       6
     303     300     309     360      10     300     309     360     363      10
     297     300     309     312       6     288     297     300     303       9
     288     297     300     306       9      57      63     -60     -66      53
      45      57     -51     -54      53      30      39     -33     -36      54
     159     168    -162    -165      54     147     153    -150    -156      53
     132     141    -135    -138      54     246     252    -249    -255      53
     234     246    -240    -243      54     231     240    -234    -237      54
     339     345    -342    -348      53     327     339    -333    -336      54
     324     333    -327    -330      54
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
      93      96     105     108       1      93      96    -105     108       2
      93      96    -105     108       3      87      81      75      93       4
      87      81     -75      93       5      81      75      93      96       9
      75      93      96      99      12      75      93      96     102      12
      75      93      96     105      13      75      93     -96     105      12
      72      30      24      81      14      60      57      69      72      16
      51      45      42      72      18      51      57     -69      72      16
      48      45      42      72      18      48      45      51      57      19
      45      42      72      69      20      45      51      57      60      17
      45      51     -57      69      17      42      45      51      57      19
      42      72     -69      57      21      39      33     -30      72      22
      39      42      45      48      18      39      42      45      51      18
      39      42      72      69      20      33      30      24      81      14
      33      30     -72      42      24      33      30      72      69      24
      33      39      42      45      25      33      39     -42      72      25
      30      24      81      75      10      30      24      81      87      10
      30      33     -39      42      23      30      72     -42      39      20
      30      72      42      45      20      30      72      69      57      21
      24      21     -15      75      26      24      21     -15      75      27
      24      30      33      39      22      24      30      72      42      24
      24      30      72      69      24      24      81      75      93      10
      21      15     -75      81      10      21      15      75      93       4
      21      15     -75      93       5      21      24      30      33      28
      21      24     -30      33      29      21      24     -30      33      30
      21      24     -30      33      31      21      24      30      72      14
      21      24     -81      75      10      21      24      81      87       4
      21      24     -81      87       5      15      21      24      30      32
      15      21     -24      30      27      15      21     -24      81      26
      15      21     -24      81      27      15      75     -81      24      33
      15      75     -81      24      34      15      75     -81      24      35
      15      75      81      87      10      15      75      93      96       9
       6      15      21      24      26       6      15     -21      24      27
       6      15      75      81      33       6      15     -75      81      34
       6      15     -75      81      35       6      15      75      93      10
       3       6      15      21      10       3       6      15      75      36
       3       6     -15      75      37       3       6     -15      75      38
     192     195     204     207       1     192     195    -204     207       2
     192     195    -204     207       3     186     180     174     192       4
     186     180    -174     192       5     180     174     192     195       9
     174     192     195     198      12     174     192     195     201      12
     174     192     195     204      13     174     192    -195     204      12
     171     132     126     180      14     159     147     144     171      40
     159     162    -168     171      39     150     147     144     171      40
     150     147     159     162      16     147     144     171     168      20
     147     159    -162     168      39     144     147     159     162      16
     144     171    -168     162      21     141     135    -132     171      22
     141     144     147     150      40     141     144     147     159      40
     141     144     171     168      20     135     132     126     180      14
     135     132    -171     144      24     135     132     171     168      24
     135     141     144     147      25     135     141    -144     171      25
     132     126     180     174      10     132     126     180     186      10
     132     135    -141     144      23     132     171    -144     141      20
     132     171     144     147      20     132     171     168     162      21
     126     123    -117     174      26     126     123    -117     174      27
     126     132     135     141      22     126     132     171     144      24
     126     132     171     168      24     126     180     174     192      10
     123     117    -174     180      10     123     117     174     192       4
     123     117    -174     192       5     123     126     132     135      41
     123     126    -132     135      42     123     126    -132     135      43
     123     126    -132     135      44     123     126     132     171      14
     123     126    -180     174      10     123     126     180     186       4
     123     126    -180     186       5     117     123     126     132      32
     117     123    -126     132      27     117     123    -126     180      26
     117     123    -126     180      27     117     174    -180     126      33
     117     174    -180     126      34     117     174    -180     126      35
     117     174     180     186      10     117     174     192     195       9
     108     117     123     126      26     108     117    -123     126      27
     108     117     174     180      33     108     117    -174     180      34
     108     117    -174     180      35     108     117     174     192      10
     105     108     117     123      10     105     108     117     174      36
     105     108    -117     174      37     105     108    -117     174      38
     102      96     105     108      12      99      96     105     108      12
      96     105     108     117       9     285     288     297     300       1
     285     288    -297     300       2     285     288    -297     300       3
     279     273     267     285       4     279     273    -267     285       5
     273     267     285     288       9     267     285     288     291      12
     267     285     288     294      12     267     285     288     297      13
     267     285    -288     297      12     261     231     225     273      14
     249     246     258     261      16     246     258     261     264      45
     240     234     231     261      46     240     246    -258     261      16
     234     231     225     273      14     234     231     261     258      48
     234     231     261     264      48     234     240     246     249      25
     234     240    -246     258      25     231     225     273     267      10
     231     225     273     279      10     231     234     240     246      47
     231     261    -258     246      45     225     222    -216     267      26
     225     222    -216     267      27     225     231     234     240      46
     225     231     261     258      48     225     231     261     264      48
     225     273     267     285      10     222     216    -267     273      10
     222     216     267     285       4     222     216    -267     285       5
     222     225     231     234      49     222     225    -231     234      50
     222     225    -231     234      51     222     225    -231     234      52
     222     225     231     261      14     222     225    -273     267      10
     222     225     273     279       4     222     225    -273     279       5
     216     222     225     231      32     216     222    -225     231      27
     216     222    -225     273      26     216     222    -225     273      27
     216     267    -273     225      33     216     267    -273     225      34
     216     267    -273     225      35     216     267     273     279      10
     216     267     285     288       9     207     216     222     225      26
     207     216    -222     225      27     207     216     267     273      33
     207     216    -267     273      34     207     216    -267     273      35
     207     216     267     285      10     204     207     216     222      10
     204     207     216     267      36     204     207    -216     267      37
     204     207    -216     267      38     201     195     204     207      12
     198     195     204     207      12     195     204     207     216       9
     372     366     360     378       4     372     366    -360     378       5
     354     324     318     366      14     342     339     351     354      16
     339     351     354     357      45     333     327     324     354      46
     333     339    -351     354      16     327     324     318     366      14
     327     324     354     351      48     327     324     354     357      48
     327     333     339     342      25     327     333    -339     351      25
     324     318     366     360      10     324     318     366     372      10
     324     327     333     339      47     324     354    -351     339      45
     318     315    -309     360      26     318     315    -309     360      27
     318     324     327     333      46     318     324     354     351      48
     318     324     354     357      48     318     366     360     378      10
     315     309    -360     366      10     315     309     360     378       4
     315     309    -360     378       5     315     318     324     327      49
     315     318    -324     327      50     315     318    -324     327      51
     315     318    -324     327      52     315     318     324     354      14
     315     318    -366     360      10     315     318     366     372       4
     315     318    -366     372       5     309     315     318     324      32
     309     315    -318     324      27     309     315    -318     366      26
     309     315    -318     366      27     309     360    -366     318      33
     309     360    -366     318      34     309     360    -366     318      35
     309     360     366     372      10     300     309     315     318      26
     300     309    -315     318      27     300     309     360     366      33
     300     309    -360     366      34     300     309    -360     366      35
     300     309     360     378      10     297     300     309     315      10
     297     300     309     360      36     297     300    -309     360      37
     297     300    -309     360      38     294     288     297     300      12
     291     288     297     300      12     288     297     300     309       9
      60      51     -57     -69      54      42      51     -45     -48      55
      72      33     -30     -24      53     144     150    -147    -159      54
     171     135    -132    -126      53     231     258    -261    -264      55
     240     249    -246    -258      54     261     234    -231    -225      53
     324     351    -354    -357      55     333     342    -339    -351      54
     354     327    -324    -318      53
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       3       4       5       6       7
       8      26       4       5       6       7       8       9      26      27
      28      32       5       6       7       8      26       6       7       8
      26       7       8       9      10      11      26      27      28      29
      30      32      33       8       9      26      27      28      32       9
      10      11      12      25      26      27      28      29      30      32
      10      11      12      13      14      15      24      25      26      27
      28      29      30      31      32      11      12      25      26      28
      29      30      12      13      14      15      16      20      24      25
      26      28      29      30      13      14      15      16      24      25
      28      14      15      25      15      16      17      18      24      25
      16      17      18      19      20      24      25      17      18      19
      20      21      24      25      18      19      20      25      19      20
      21      22      23      24      25      20      21      24      21      22
      23      24      25      22      23      24      25      23      24      24
      25      28      27      28      29      30      31      32      33      34
      35      36      28      29      30      32      33      29      30      31
      32      33      30      31      32      31      32       0      33      34
      35      36      37      34      35      36      37      38      39      40
      35      36      37      36      37      37      38      39      40      41
      42      59      38      39      40      41      42      43      59      60
      61      65      39      40      41      42      59      40      41      42
      59      41      42      43      44      45      59      60      61      62
      63      65      66      42      43      59      60      61      65      43
      44      45      46      58      59      60      61      62      63      65
      44      45      46      47      48      49      57      58      59      60
      61      62      63      64      65      45      46      58      59      61
      62      63      46      47      48      49      50      55      57      58
      59      61      62      63      47      48      49      50      57      58
      61      48      49      58      49      50      51      54      57      58
      50      51      52      53      54      55      57      58      51      52
      53      54      55      56      57      58      52      53      54      55
      58      53      54      54      55      56      57      58      56      57
      58      57      58      58      61      60      61      62      63      64
      65      66      67      68      69      61      62      63      65      66
      62      63      64      65      66      63      64      65      64      65
       0      66      67      68      69      70      67      68      69      70
      71      72      73      68      69      70      69      70      70      71
      72      73      74      75      90      71      72      73      74      75
      76      90      91      92      96      72      73      74      75      90
      73      74      75      90      74      75      76      77      78      90
      91      92      93      94      96      97      75      76      90      91
      92      96      76      77      78      79      88      90      91      92
      93      94      96      77      78      79      80      81      87      88
      89      90      91      92      93      94      95      96      78      79
      88      90      92      93      94      79      80      81      82      83
      87      88      89      90      92      93      94      80      81      82
      83      84      87      88      89      92      81      82      83      88
      82      83      84      85      86      87      88      83      84      87
      84      85      86      87      88      89      85      86      87      88
      86      87      87      88      89      89      92       0      91      92
      93      94      95      96      97      98      99     100      92      93
      94      96      97      93      94      95      96      97      94      95
      96      95      96       0      97      98      99     100     101      98
      99     100     101     102     103     104      99     100     101     100
     101     101     102     103     104     105     106     121     102     103
     104     105     106     107     121     122     123     127     103     104
     105     106     121     104     105     106     121     105     106     107
     108     109     121     122     123     124     125     127     128     106
     107     121     122     123     127     107     108     109     110     119
     121     122     123     124     125     127     108     109     110     111
     112     118     119     120     121     122     123     124     125     126
     127     109     110     119     121     123     124     125     110     111
     112     113     114     118     119     120     121     123     124     125
     111     112     113     114     115     118     119     120     123     112
     113     114     119     113     114     115     116     117     118     119
     114     115     118     115     116     117     118     119     120     116
     117     118     119     117     118     118     119     120     120     123
       0     122     123     124     125     126     127     128     123     124
     125     127     128     124     125     126     127     128     125     126
     127     126     127       0     128       0       0       0       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)                                                                   
HO  OH  CI  H1  H1  CT  H1  OS  CT  H2  N*  CP  H5  NB  CB  C   O   NA  H   CA  
N2  H   H   NC  CB  CT  H1  CT  H1  OH  HO  OS  P   O2  O2  OS  CI  H1  H1  CT  
H1  OS  CT  H2  N*  C5  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  
CT  H1  OH  HO  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  C4  H4  
C4  HA  CA  N2  H   H   NC  C   O   CT  H1  CT  H1  OH  HO  OS  P   O2  O2  OS  
CI  H1  H1  CT  H1  OS  CT  H2  N*  C4  H4  C4  HA  CA  N2  H   H   NC  C   O   
CT  H1  CT  H1  OH  HO  OH  HO  Na+ Na+ Na+ 
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
M   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   E   B   E   S   
B   E   E   E   B   M   E   B   E   S   E   M   M   E   E   M   M   E   E   M   
E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   
B   E   S   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
S   E   B   B   E   E   S   B   E   M   E   B   E   S   E   M   M   E   E   M   
M   E   E   M   E   S   3   E   B   S   E   S   E   B   B   E   E   S   B   E   
M   E   B   E   S   E   M   M   M   M   M   
%FLAG JOIN_ARRAY                                                                
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       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       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       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       0       0       0       0       0       0       0       0
       0
%FLAG SOLVENT_POINTERS                                                          
%FORMAT(3I8)                                                                    
       7       4       5
%FLAG ATOMS_PER_MOLECULE                                                        
%FORMAT(10I8)                                                                   
     128       1       1       1
%FLAG BOX_DIMENSIONS                                                            
%FORMAT(5E16.8)                                                                 
  1.09471219E+02  4.86324958E+01  4.86324958E+01  4.86324958E+01
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  8.00000000E-01  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00
  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
  1.70000000E+00  1.50000000E+00  1.55000000E+00  1.30000000E+00  1.70000000E+00
  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00
  8.00000000E-01  1.50000000E+00  1.85000000E+00  1.50000000E+00  1.50000000E+00
  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
  1.30000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00
  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00
  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.50000000E+00  8.00000000E-01  1.50000000E+00
  1.85000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00
  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00
  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00
  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.55000000E+00  1.30000000E+00
  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.50000000E+00  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00  8.00000000E-01
  1.50000000E+00  1.85000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.55000000E+00
  1.30000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.50000000E+00
  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00
  8.00000000E-01  1.50000000E+00  8.00000000E-01  1.50000000E+00  1.50000000E+00
  1.50000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  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
  7.90000000E-01  7.20000000E-01  8.50000000E-01  7.90000000E-01  7.20000000E-01
  7.20000000E-01  8.50000000E-01  7.90000000E-01  8.50000000E-01  7.20000000E-01
  7.90000000E-01  8.50000000E-01  8.50000000E-01  7.90000000E-01  7.20000000E-01
  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.60000000E-01  8.50000000E-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  7.90000000E-01
  7.20000000E-01  8.50000000E-01  7.90000000E-01  7.20000000E-01  7.20000000E-01
  7.90000000E-01  8.50000000E-01  8.50000000E-01  7.90000000E-01  7.20000000E-01
  8.50000000E-01  7.90000000E-01  7.20000000E-01  7.20000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.60000000E-01  8.50000000E-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  7.90000000E-01  7.20000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  7.20000000E-01  7.90000000E-01  8.50000000E-01
  8.50000000E-01  7.90000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.60000000E-01  8.50000000E-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  7.90000000E-01  7.20000000E-01
  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01  7.90000000E-01
  8.50000000E-01  8.50000000E-01  7.90000000E-01  7.20000000E-01  8.50000000E-01
  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.00000000E-01  8.00000000E-01
  8.00000000E-01