annotate test-data/ligand.prmtop @ 12:7e0b829bbc22 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"

%VERSION  VERSION_STAMP = V0001.000  DATE = 10/09/09  16:30:00                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      61      11      27      38      59      53     108      91       0       0
     329       1      38      53      91      18      30      19      14       0
       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 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
  1.00800000E+00  1.20100000E+01  1.20100000E+01  3.20600000E+01  1.20100000E+01
  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.00800000E+00
  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
  1.20100000E+01  1.20100000E+01  1.60000000E+01  1.20100000E+01  1.20100000E+01
  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.20100000E+01
  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
  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)                                                                   
       1       2       3       3       3       4       4       3       4       3
       4       3       3       5       3       3       4       3       1       2
       3       4       3       4       3       3       3       6       3       3
       3       4       4       3       4       3       4       3       7       8
       9       9       8       9       9      10       8       9       9       8
      11      11       8      11      11       8      11      11       8       9
       9
%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       2       3       5       8      12      17      23      30      38
      47      57       4       5       6       9      13      18      24      31
      39      48      58       7       8       9      10      14      19      25
      32      40      49      59      11      12      13      14      15      20
      26      33      41      50      60      16      17      18      19      20
      21      27      34      42      51      61      22      23      24      25
      26      27      28      35      43      52      62      29      30      31
      32      33      34      35      36      44      53      63      37      38
      39      40      41      42      43      44      45      54      64      46
      47      48      49      50      51      52      53      54      55      65
      56      57      58      59      60      61      62      63      64      65
      66
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
RAL 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  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
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  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
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  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)                                                                 
  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)                                                                 
  1.55555556E-01  1.50000000E-01  1.60000000E-01  4.80000000E-01  3.00000000E-01
  2.00000000E-01  2.50000000E-01  1.80000000E-01  2.50000000E-01  3.83333333E-01
  3.62500000E+00  9.00000000E-01  2.87500000E+00  2.55000000E+00  1.10000000E+00
  4.00000000E+00  4.00000000E-01  1.10000000E+00  1.05000000E+01
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  3.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00  3.00000000E+00
  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+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  0.00000000E+00  0.00000000E+00  3.14159400E+00  0.00000000E+00
  3.14159400E+00  3.14159400E+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
%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
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  5.81803229E+05  0.00000000E+00  0.00000000E+00  7.01803794E+05  0.00000000E+00
  8.19971662E+05  6.00750218E+04  0.00000000E+00  7.62451550E+04  5.71629601E+03
  1.61587928E+06  0.00000000E+00  1.86068943E+06  1.79647996E+05  4.19430400E+06
  4.71003287E+05  0.00000000E+00  5.74393458E+05  4.77908183E+04  1.32911052E+06
  3.79876399E+05  4.58874091E+05  0.00000000E+00  5.57281136E+05  4.68711055E+04
  1.28707992E+06  3.70622491E+05  3.61397723E+05  7.91544157E+05  0.00000000E+00
  9.24822270E+05  8.59947003E+04  2.09861767E+06  6.47841731E+05  6.28541240E+05
  1.04308023E+06  4.66922514E+04  0.00000000E+00  6.01816484E+04  4.33325458E+03
  1.42791446E+05  3.69471530E+04  3.63097246E+04  6.78771368E+04  3.25969625E+03
  7.44975864E+05  0.00000000E+00  8.82619071E+05  7.91627154E+04  2.01562190E+06
  6.06829342E+05  5.89818288E+05  9.95480466E+05  6.20665997E+04  9.44293233E+05
  6.82786631E+04  0.00000000E+00  8.61541883E+04  6.55825601E+03  2.02461849E+05
  5.44261042E+04  5.33379252E+04  9.71708117E+04  4.98586848E+03  8.96776989E+04
  7.51607703E+03
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  6.99746810E+02  0.00000000E+00  0.00000000E+00  6.14502845E+02  0.00000000E+00
  5.31102864E+02  1.16187983E+02  0.00000000E+00  1.04660679E+02  1.85196588E+01
  1.21753341E+03  0.00000000E+00  1.04466382E+03  2.09772716E+02  2.04800000E+03
  6.29300710E+02  0.00000000E+00  5.55666448E+02  1.03580945E+02  1.10369829E+03
  5.64885984E+02  5.89183300E+02  0.00000000E+00  5.19163331E+02  9.73010751E+01
  1.03022002E+03  5.29252520E+02  4.95732238E+02  6.93079947E+02  0.00000000E+00
  5.99015525E+02  1.18043746E+02  1.17824605E+03  6.26720080E+02  5.85549272E+02
  6.75612247E+02  1.03606917E+02  0.00000000E+00  9.40505980E+01  1.63092814E+01
  1.89165096E+02  9.21192136E+01  8.66220817E+01  1.06076943E+02  1.43076527E+01
  7.50714425E+02  0.00000000E+00  6.53361429E+02  1.26451907E+02  1.28923404E+03
  6.77220874E+02  6.33305958E+02  7.36907417E+02  1.13252061E+02  8.01323529E+02
  1.25287818E+02  0.00000000E+00  1.12529845E+02  2.00642027E+01  2.25248294E+02
  1.11805549E+02  1.04986921E+02  1.26919150E+02  1.76949863E+01  1.36131731E+02
  2.17257828E+01
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
     174     177       1     174     180       1     165     168       2     165
     171       2     156     159       2     156     162       2     147     150
       2     147     153       2     138     141       1     138     144       1
     126     129       1     126     132       1     117     120       1     117
     123       1     105     108       7      99     102       7      90      93
       7      87      96       7      66      69       7      60      63       7
      54      57      13      45      48       7      27      30       7      21
      24       7      12      15       7       9      18       7       0       3
      13
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
     165     174       3     156     165       3     147     156       3     138
     147       3     135     138       4     135     174       4     126     135
       4     117     126       3     114     117       5     111     114       6
     105     111       8      99     105       8      90     111       8      87
      90       8      84      87       8      84      99       8      78      81
       9      78      84      10      75      78      11      72      75      12
      66      72       8      60      66       8      51      54      14      51
      60       8      45      51       8      42      45       8      42      72
       8      39      42      15      36      39      16      36      75      17
      33      36      18      27      33       8      21      27       8      12
      33       8       9      12       8       6       9       8       6      21
       8       0       6      14
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
     177     174     180       1     171     165     174       2     168     165
     171       3     168     165     174       2     165     174     177       4
     165     174     180       4     162     156     165       2     159     156
     162       3     159     156     165       2     156     165     168       2
     156     165     171       2     153     147     156       2     150     147
     153       3     150     147     156       2     147     156     159       2
     147     156     162       2     144     138     147       4     141     138
     144       1     141     138     147       4     138     147     150       2
     138     147     153       2     135     138     141       7     135     138
     144       7     135     174     177       7     135     174     180       7
     132     126     135       7     129     126     132       1     129     126
     135       7     123     117     126       4     120     117     123       1
     120     117     126       4     117     126     129       4     117     126
     132       4     114     117     120       9     114     117     123       9
     108     105     111      12     102      99     105      12      99     105
     108      12      93      90     111      12      90      87      96      12
      87      90      93      12      84      87      96      12      84      99
     102      12      69      66      72      12      63      60      66      12
      60      66      69      12      51      54      57      22      51      60
      63      12      48      45      51      12      42      45      48      12
      30      27      33      12      24      21      27      12      21      27
      30      12      15      12      33      12      12       9      18      12
       9      12      15      12       6       9      18      12       6      21
      24      12       3       0       6      22
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
     156     165     174       5     147     156     165       5     138     135
     174       6     138     147     156       5     135     138     147       8
     135     174     165       8     126     135     138       6     126     135
     174       6     117     126     135       8     114     117     126      10
     111     114     117      11     105     111     114      13      99     105
     111      14      90     111     105      14      90     111     114      13
      87      84      99      14      87      90     111      14      84      87
      90      14      84      99     105      14      81      78      84      15
      78      84      87      16      78      84      99      16      75      78
      81      17      75      78      84      18      72      75      78      19
      66      72      75      20      60      66      72      14      54      51
      60      21      51      60      66      14      45      42      72      14
      45      51      54      21      45      51      60      14      42      45
      51      14      42      72      66      14      42      72      75      20
      39      36      75      23      39      42      45      24      39      42
      72      24      36      39      42      25      36      75      72      26
      36      75      78      27      33      36      39      28      33      36
      75      29      27      33      36      30      21      27      33      14
      12      33      27      14      12      33      36      30       9       6
      21      14       9      12      33      14       6       9      12      14
       6      21      27      14       0       6       9      21       0       6
      21      21
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
     171     165     174     177       1     171     165     174     180       1
     168     165     174     177       1     168     165     174     180       1
     162     156     165     168       2     162     156     165     171       2
     162     156     165     174       3     159     156     165     168       2
     159     156     165     171       2     159     156     165     174       3
     156     165     174     177       1     156     165     174     180       1
     153     147     156     159       2     153     147     156     162       2
     153     147     156     165       3     150     147     156     159       2
     150     147     156     162       2     150     147     156     165       3
     147     156     165     168       3     147     156     165     171       3
     144     138     135     174       5     144     138     147     150       1
     144     138     147     153       1     144     138     147     156       1
     141     138     135     174       5     141     138     147     150       1
     141     138     147     153       1     141     138     147     156       1
     138     135     174     177       5     138     135     174     180       5
     138     147     156     159       3     138     147     156     162       3
     135     138     147     150       1     135     138     147     153       1
     135     174     165     168       1     135     174     165     171       1
     132     126     135     138       5     132     126     135     174       5
     129     126     135     138       5     129     126     135     174       5
     126     135     138     141       5     126     135     138     144       5
     126     135     174     177       5     126     135     174     180       5
     123     117     126     129       1     123     117     126     132       1
     123     117     126     135       1     120     117     126     129       1
     120     117     126     132       1     120     117     126     135       1
     114     117     126     129       9     114     117     126     132       9
     111     114     117     120      10     111     114     117     123      10
     108     105     111     114      11     102      99     105     108      11
     102      99     105     111      11      96      87      84      99      11
      96      87      90     111      11      93      90      87      96      11
      93      90     111     105      11      93      90     111     114      11
      90     111     105     108      11      87      84      99     102      11
      84      87      90      93      11      84      99     105     108      11
      78      84      87      96      11      78      84      99     102      11
      69      66      72      75      11      63      60      66      69      11
      63      60      66      72      11      57      54      51      60      12
      54      51      60      63      11      51      60      66      69      11
      48      45      42      72      11      48      45      51      54      11
      48      45      51      60      11      45      51      54      57      12
      45      51      60      63      11      42      72      66      69      11
      39      42      45      48      11      30      27      33      36      11
      24      21      27      30      11      24      21      27      33      11
      18       9       6      21      11      18       9      12      33      11
      15      12       9      18      11      15      12      33      27      11
      15      12      33      36      11      12      33      27      30      11
       9       6      21      24      11       6       9      12      15      11
       6      21      27      30      11       3       0       6       9      12
       3       0       6      21      12       0       6       9      18      11
       0       6      21      24      11      99     111    -105    -108      18
      84     105     -99    -102      18      87     111     -90     -93      18
      84      90     -87     -96      18      60      72     -66     -69      18
      51      66     -60     -63      18      42      51     -45     -48      18
      21      33     -27     -30      18       6      27     -21     -24      18
       9      33     -12     -15      18       6      12      -9     -18      18
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
     147     138     135     174       4     147     138    -135     174       5
     147     156    -165     174       6     147     156    -165     174       7
     147     156    -165     174       8     138     135     174     165       4
     138     135    -174     165       5     138     147    -156     165       6
     138     147    -156     165       7     138     147    -156     165       8
     135     138     147     156       1     135     174    -165     156       1
     126     135     138     147       4     126     135    -138     147       5
     126     135     174     165       4     126     135    -174     165       5
     117     126     135     138       4     117     126    -135     138       5
     117     126     135     174       4     117     126    -135     174       5
     114     117     126     135       1     111     114     117     126      10
     105     111     114     117      12      99     105     111     114      11
      90      87      84      99      11      90     111    -105      99      11
      90     111     114     117      12      87      84      99     105      11
      87      90    -111     105      11      87      90     111     114      11
      84      87      90     111      11      84      99    -105     111      11
      81      78      84      87      11      81      78      84      99      11
      78      84      87      90      11      78      84      99     105      11
      75      78      84      87      11      75      78      84      99      11
      72      75      78      81      13      72      75      78      84      13
      66      72      75      78      14      60      66      72      75      11
      54      51      60      66      11      51      45      42      72      11
      51      60     -66      72      11      45      42      72      66      11
      45      42      72      75      11      45      51     -60      66      11
      42      39     -36      75      15      42      45      51      54      11
      42      45      51      60      11      42      72     -66      60      11
      42      72      75      78      14      39      36     -75      72      16
      39      36      75      78      16      39      42      45      51      11
      39      42      72      66      11      39      42     -72      75      11
      36      39      42      45      17      36      39     -42      72      17
      36      75      72      66      14      36      75     -72      42      14
      36      75      78      81      13      36      75      78      84      13
      33      36      39      42      15      33      36      75      72      16
      33      36      75      78      16      27      33      36      39      14
      27      33      36      75      14      21      27      33      36      11
      12       9       6      21      11      12      33     -27      21      11
      12      33      36      39      14      12      33      36      75      14
       9       6      21      27      11       9      12     -33      27      11
       9      12      33      36      11       6       9      12      33      11
       6      21     -27      33      11       0       6       9      12      11
       0       6      21      27      11      90     105    -111    -114      18
      78      87     -84     -99      18      84      75     -78     -81      19
      78      72     -75     -36      18      42      66     -72     -75      18
      45      60     -51     -54      18      45      72     -42     -39      18
      33      75     -36     -39      18      12      27     -33     -36      18
       0       6     -21      -9      18
%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)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%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)                                                                   
H(N)-modified Bondi radii (mbondi2)                                             
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.50000000E+00  1.20000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.70000000E+00
  1.20000000E+00  1.70000000E+00  1.70000000E+00  1.80000000E+00  1.70000000E+00
  1.70000000E+00  1.20000000E+00  1.70000000E+00  1.50000000E+00  1.20000000E+00
  1.70000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.70000000E+00
  1.70000000E+00  1.70000000E+00  1.50000000E+00  1.70000000E+00  1.70000000E+00
  1.70000000E+00  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00
  1.70000000E+00  1.20000000E+00  1.70000000E+00  1.50000000E+00  1.70000000E+00
  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.20000000E+00
  1.55000000E+00  1.70000000E+00  1.20000000E+00  1.20000000E+00  1.70000000E+00
  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00  1.20000000E+00
  1.70000000E+00  1.20000000E+00  1.20000000E+00  1.70000000E+00  1.20000000E+00
  1.20000000E+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