title: GRAMICIDIN A WITH WATER SOLVATING (99120 ATOMS)                         
energy unitS: kcal/mol
         0  0.000000E+00        66
  1.394426E+05  3.000000E+02  7.970299E+04  8.873276E+04 -4.090660E+05
  2.850184E+04  3.605454E+05  1.098893E+04  0.000000E+00  1.394571E+05
  0.000000E+00 -1.019291E+06 -1.841122E+06  4.086276E+05  4.132030E+05
  0.000000E+00  0.000000E+00  0.000000E+00  9.993103E+05  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00  2.604588E+01  0.000000E+00  2.994265E+00 -4.234792E+00
 -5.956397E+00 -4.234792E+00  4.076776E+01  9.323978E-01 -5.956397E+00
  9.323978E-01  3.437562E+01  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
  0.000000E+00  1.123844E+02  0.000000E+00  0.000000E+00  0.000000E+00
  9.432193E+01  0.000000E+00  0.000000E+00  0.000000E+00  9.427177E+01
  3.795902E+05
         5  1.750000E-03        66
  1.151522E+05  3.333016E+02  4.876659E+04  8.613691E+04 -4.088442E+05
  2.020597E+04  3.401485E+05  1.111944E+04  0.000000E+00  1.151522E+05
  0.000000E+00 -6.506158E+03 -1.808586E+06  4.084056E+05  3.127625E+05
  0.000000E+00  1.080912E+06  0.000000E+00  9.993113E+05  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00  3.184871E+00  1.459977E+01 -1.743226E+01 -3.968290E+00
 -5.341304E+00 -3.968290E+00  1.636516E+01  1.144810E+00 -5.341304E+00
  1.144810E+00  1.062172E+01  1.768980E-04  6.220030E-04  9.001416E-04
  3.369731E-03  1.297655E-03  4.644315E-04  2.170123E-04  1.449969E-03
  1.153266E-03  5.429428E-04  1.246753E-03  2.155843E-02  5.014045E-04
  1.310003E-03  1.432010E-03  2.419404E-04  1.915942E-02  1.187386E-04
  1.064356E-03  1.123844E+02  0.000000E+00  0.000000E+00  0.000000E+00
  9.432196E+01  0.000000E+00  0.000000E+00  0.000000E+00  9.427180E+01
  4.641605E+04
        10  3.000000E-03        66
  6.577698E+04  3.000000E+02  6.022616E+03  8.482584E+04 -4.086941E+05
  1.121753E+04  3.073748E+05  1.129854E+04  0.000000E+00  6.577677E+04
  0.000000E+00 -1.421531E+05 -1.791375E+06  4.082557E+05  1.614456E+05
  0.000000E+00  1.079520E+06  0.000000E+00  9.993137E+05  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00  5.984015E+00  1.477590E+01 -1.176087E+01 -3.650503E+00
 -4.407645E+00 -3.650503E+00  1.728866E+01  1.072005E+00 -4.407645E+00
  1.072005E+00  1.242426E+01  5.657928E-04  2.925661E-03  4.497375E-03
  1.488191E-02  6.920468E-03  2.125735E-03  7.895329E-04  7.393827E-03
  5.415695E-03  2.476293E-03  6.457720E-03  9.862895E-02  2.225315E-03
  7.110285E-03  7.738547E-03  9.518944E-04  1.042862E-01  2.846400E-04
  2.534343E-03  1.123845E+02  0.000000E+00  0.000000E+00  0.000000E+00
  9.432204E+01  0.000000E+00  0.000000E+00  0.000000E+00  9.427187E+01
  8.721075E+04
        15  4.250000E-03        66
  6.568719E+04  5.260139E+02 -3.907474E+04  8.442081E+04 -4.087836E+05
  7.275621E+03  2.665441E+05  1.146835E+04  0.000000E+00  6.568600E+04
  0.000000E+00 -3.023510E+05 -1.785174E+06  4.083455E+05 -7.784271E+03
  0.000000E+00  1.082262E+06  0.000000E+00  9.993205E+05  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00  1.170673E+01  1.576075E+01 -1.957904E+00 -3.113296E+00
 -3.227803E+00 -3.113296E+00  2.038937E+01  8.388420E-01 -3.227803E+00
  8.388420E-01  1.668871E+01  2.239956E-04  1.485247E-03  2.477970E-03
  8.294591E-03  4.505163E-03  1.116949E-03  3.527406E-04  3.953806E-03
  2.653682E-03  1.243622E-03  3.793068E-03  4.103182E-02  1.121010E-03
  4.412860E-03  4.992014E-03  4.635155E-04  6.142773E-02  2.496921E-05
  2.246744E-04  1.123848E+02  0.000000E+00  0.000000E+00  0.000000E+00
  9.432225E+01  0.000000E+00  0.000000E+00  0.000000E+00  9.427209E+01
  1.706145E+05
        20  5.500000E-03        66
  6.565874E+04  7.585395E+02 -8.541379E+04  8.424999E+04 -4.090691E+05
  1.280298E+04  2.150344E+05  1.156790E+04  0.000000E+00  6.565023E+04
  0.000000E+00 -4.562234E+05 -1.781693E+06  4.086321E+05 -1.916801E+05
  0.000000E+00  1.108518E+06  0.000000E+00  9.993474E+05  0.000000E+00
  0.000000E+00  0.000000E+00  9.000000E+01  9.000000E+01  9.000000E+01
  0.000000E+00  1.734365E+01  2.308135E+01  8.060310E+00 -2.636976E+00
 -1.941572E+00 -2.636976E+00  2.316919E+01  4.915622E-01 -1.941572E+00
  4.915622E-01  2.080145E+01  1.403272E-03  7.792530E-03  1.326496E-02
  4.633497E-02  2.509342E-02  6.069903E-03  2.037888E-03  2.016791E-02
  1.365102E-02  6.545997E-03  2.096792E-02  1.962754E-01  6.055252E-03
  2.356484E-02  2.727372E-02  2.678233E-03  3.130836E-01  1.000602E-04
  9.120117E-04  1.123858E+02  0.000000E+00  0.000000E+00  0.000000E+00
  9.432310E+01  0.000000E+00  0.000000E+00  0.000000E+00  9.427293E+01
  2.527741E+05
