File: DPDP.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 (1774 lines) | stat: -rw-r--r-- 142,190 bytes
%VERSION  VERSION_STAMP = V0001.000  DATE = 04/23/04  15:43:32                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
                                                                                
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
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%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
HH31CH3 HH32HH33C   O   N   H   CA  HA  CB  HB  CG1 HG11HG12HG13CG2 HG21HG22HG23
C   O   N   H   CA  HA  CB  HB2 HB3 CG  CD1 HD1 CE1 HE1 CZ  HZ  CE2 HE2 CD2 HD2 
C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C   
O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 HG1 C   O   N   H   CA  HA  CB  
HB2 HB3 OG  HG  C   O   N   CD  HD2 HD3 CG  HG2 HG3 CB  HB2 HB3 CA  HA  C   O   
N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 CD  HD2 HD3 
CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB  CG2 HG21HG22HG23OG1 
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HA  C   O   N   H   CA  HA2 HA3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  HG2 HG3 
CD  HD2 HD3 CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB2 HB3 CG  
HG2 HG3 CD  HD2 HD3 CE  HE2 HE3 NZ  HZ1 HZ2 HZ3 C   O   N   H   CA  HA  CB  HB  
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CG  HG  CD1 HD11HD12HD13CD2 HD21HD22HD23C   O   N   H   CA  HA  CB  HB2 HB3 CG  
HG2 HG3 CD  OE1 NE2 HE21HE22C   O   N   HN1 HN2 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
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%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
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%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
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%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
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       7      12       6       5      10       5       4       9       5       4
       6       5       4       3       2       1       1       7       3      10
       4      14       7      10       7       6       3       2       1       2
       1       7       3      10       4      12       7      12       5       4
      10       8       4       7       3       6       4       1       3       2
       1       1       7       3      10       4      14       7      10       7
       6       3       2       1       2       1       7       3      10       4
      13       7      11       6       5       6       4       3       2       1
       1       7       3      10       4      16       7      12       9       8
       3       2       1       4       2       1       1      10       3      14
      11       6       5       8       5       4       7       4       3       6
       3       7       3       7       4       7       4       3       7       3
      10       4      13       7      12       6       5      10       5       4
       9       5       4       6       5       4       3       2       1       1
       7       3      10       4      13       7      12       6       5      10
       5       4       9       5       4       6       5       4       3       2
       1       1       7       3      10       4      16       7      15       9
       8       3       2       1       7       5       4       3       2       1
       1       7       3      10       4      13       7      15       6       5
      10       8       7       3       2       1       3       2       1       1
       7       3      10       4      13       7      11       6       5       8
       4       3       4       3       2       1       1       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)                                                                   
ACE VAL PHE ILE THR SER PRO GLY LYS THR TYR THR GLU VAL PRO GLY LYS LYS ILE LEU 
GLN NHE 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1       7      23      43      62      76      87     101     108     130
     144     165     179     194     210     224     231     253     275     294
     313     330
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  5.70000000E+02  4.90000000E+02  3.40000000E+02  3.17000000E+02  3.10000000E+02
  3.40000000E+02  4.34000000E+02  3.37000000E+02  3.67000000E+02  4.69000000E+02
  3.17000000E+02  5.53000000E+02  3.20000000E+02  4.34000000E+02  3.40000000E+02
  3.67000000E+02  4.50000000E+02  4.69000000E+02  6.56000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.22900000E+00  1.33500000E+00  1.09000000E+00  1.52200000E+00  1.52600000E+00
  1.09000000E+00  1.01000000E+00  1.44900000E+00  1.08000000E+00  1.40000000E+00
  1.51000000E+00  9.60000000E-01  1.41000000E+00  1.01000000E+00  1.09000000E+00
  1.47100000E+00  1.36400000E+00  1.40900000E+00  1.25000000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  8.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01
  8.00000000E+01  7.00000000E+01  4.00000000E+01  5.00000000E+01  6.30000000E+01
  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  8.00000000E+01
  6.30000000E+01  5.00000000E+01  6.30000000E+01  5.00000000E+01  7.00000000E+01
  6.30000000E+01  5.00000000E+01  5.00000000E+01  5.50000000E+01  3.50000000E+01
  5.00000000E+01  3.50000000E+01  5.00000000E+01  3.50000000E+01  5.00000000E+01
  5.00000000E+01  8.00000000E+01  7.00000000E+01  5.00000000E+01  5.00000000E+01
  6.30000000E+01  6.30000000E+01  8.00000000E+01  7.00000000E+01  3.50000000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  2.14501057E+00  2.09439600E+00  2.12755727E+00  1.91113635E+00  1.91113635E+00
  2.10137732E+00  2.03505478E+00  1.91113635E+00  1.91113635E+00  1.93906163E+00
  1.91113635E+00  1.91113635E+00  2.06018753E+00  1.91113635E+00  1.91462701E+00
  1.92160833E+00  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.09439600E+00
  1.98967620E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00  1.91113635E+00
  2.05948940E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
  1.91113635E+00  1.94080696E+00  2.09439600E+00  1.97222290E+00  2.09439600E+00
  2.09439600E+00  2.09439600E+00  2.19911580E+00  2.04203610E+00  2.09439600E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  2.50000000E+00  0.00000000E+00  5.30000000E-01  1.50000000E-01
  5.00000000E-01  4.00000000E-01  4.10000000E-01  2.00000000E-02  2.00000000E-02
  8.00000000E-01  8.00000000E-02  1.55555556E-01  1.60000000E-01  1.50000000E-01
  7.00000000E-02  1.00000000E-01  4.80000000E-01  4.50000000E-01  1.20000000E-01
  4.50000000E-01  3.62500000E+00  2.00000000E-01  2.50000000E-01  1.80000000E-01
  2.50000000E-01  1.66666667E-01  2.30000000E+00  1.05000000E+01  1.10000000E+00
  1.00000000E+00
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  1.00000000E+00  2.00000000E+00  2.00000000E+00  1.00000000E+00  3.00000000E+00
  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  4.00000000E+00
  1.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+00  3.00000000E+00
  2.00000000E+00  4.00000000E+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  3.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  3.14159400E+00
  3.14159400E+00  4.58000772E+00  5.29000796E+00  5.02000541E+00  5.81001158E+00
  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  4.78000508E+00  5.38999792E+00  5.76000788E+00
  5.52000755E+00  3.14159400E+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
%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)                                                                 
  7.51607703E+03  9.71708117E+04  1.04308023E+06  8.61541883E+04  9.24822270E+05
  8.19971662E+05  5.44261042E+04  6.47841731E+05  5.74393458E+05  3.79876399E+05
  8.96776989E+04  9.95480466E+05  8.82619071E+05  6.06829342E+05  9.44293233E+05
  1.07193646E+02  2.56678134E+03  2.27577561E+03  1.02595236E+03  2.12601181E+03
  1.39982777E-01  4.98586848E+03  6.78771368E+04  6.01816484E+04  3.69471530E+04
  6.20665997E+04  5.94667300E+01  3.25969625E+03  6.55825601E+03  8.59947003E+04
  7.62451550E+04  4.77908183E+04  7.91627154E+04  8.90987508E+01  4.33325458E+03
  5.71629601E+03  6.82786631E+04  7.91544157E+05  7.01803794E+05  4.71003287E+05
  7.44975864E+05  1.40467023E+03  4.66922514E+04  6.00750218E+04  5.81803229E+05
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.41077189E+03  2.27401052E+04  2.01619733E+04  1.12780457E+04  2.01791425E+04
  9.14716912E+00  8.79040886E+02  1.21014911E+03  1.45985502E+04  0.00000000E+00
  2.01823541E+02
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  2.17257828E+01  1.26919150E+02  6.75612247E+02  1.12529845E+02  5.99015525E+02
  5.31102864E+02  1.11805549E+02  6.26720080E+02  5.55666448E+02  5.64885984E+02
  1.36131731E+02  7.36907417E+02  6.53361429E+02  6.77220874E+02  8.01323529E+02
  2.59456373E+00  2.06278363E+01  1.82891803E+01  1.53505284E+01  2.09604198E+01
  9.37598976E-02  1.76949863E+01  1.06076943E+02  9.40505980E+01  9.21192136E+01
  1.13252061E+02  1.93248820E+00  1.43076527E+01  2.00642027E+01  1.18043746E+02
  1.04660679E+02  1.03580945E+02  1.26451907E+02  2.33864085E+00  1.63092814E+01
  1.85196588E+01  1.25287818E+02  6.93079947E+02  6.14502845E+02  6.29300710E+02
  7.50714425E+02  1.79702257E+01  1.03606917E+02  1.16187983E+02  6.99746810E+02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  9.41257003E+00  6.13981767E+01  5.44372326E+01  5.08951803E+01  6.45756063E+01
  7.57919667E-01  7.42992380E+00  8.61880722E+00  5.79323581E+01  0.00000000E+00
  3.56012899E+00
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
       3       6       3       3       9       3       0       3       3      48
      51       3      48      54       3      48      57       3      36      39
       3      36      42       3      36      45       3      30      33       3
      24      27       6      18      21       7     114     117       9     108
     111       9     102     105       9      96      99       9      90      93
       9      78      81       3      78      84       3      72      75       6
      66      69       7     165     168       3     165     171       3     165
     174       3     156     159       3     156     162       3     144     147
       3     144     150       3     144     153       3     138     141       3
     132     135       6     126     129       7     213     216      12     201
     204       3     201     207       3     201     210       3     195     198
       6     189     192       6     183     186       7     246     249      12
     237     240       6     237     243       6     231     234       6     225
     228       7     288     291       6     279     282       3     279     285
       3     270     273       3     270     276       3     261     264       6
     261     267       6     306     309       6     306     312       6     300
     303       7     369     372      14     369     375      14     369     378
      14     360     363      15     360     366      15     351     354       3
     351     357       3     342     345       3     342     348       3     333
     336       3     333     339       3     327     330       6     321     324
       7     417     420      12     405     408       3     405     411       3
     405     414       3     399     402       6     393     396       6     387
     390       7     480     483       9     474     477       9     468     471
      12     459     462       9     453     456       9     441     444       3
     441     447       3     435     438       6     429     432       7     522
     525      12     510     513       3     510     516       3     510     519
       3     504     507       6     498     501       6     492     495       7
     555     558       3     555     561       3     546     549       3     546
     552       3     540     543       6     534     537       7     609     612
       3     609     615       3     609     618       3     597     600       3
     597     603       3     597     606       3     591     594       3     585
     588       6     579     582       7     657     660       6     648     651
       3     648     654       3     639     642       3     639     645       3
     630     633       6     630     636       6     675     678       6     675
     681       6     669     672       7     738     741      14     738     744
      14     738     747      14     729     732      15     729     735      15
     720     723       3     720     726       3     711     714       3     711
     717       3     702     705       3     702     708       3     696     699
       6     690     693       7     804     807      14     804     810      14
     804     813      14     795     798      15     795     801      15     786
     789       3     786     792       3     777     780       3     777     783
       3     768     771       3     768     774       3     762     765       6
     756     759       7     861     864       3     861     867       3     861
     870       3     852     855       3     852     858       3     840     843
       3     840     846       3     840     849       3     834     837       3
     828     831       6     822     825       7     918     921       3     918
     924       3     918     927       3     906     909       3     906     912
       3     906     915       3     900     903       3     891     894       3
     891     897       3     885     888       6     879     882       7     972
     975       7     972     978       7     957     960       3     957     963
       3     948     951       3     948     954       3     942     945       6
     936     939       7     987     990       7     987     993       7
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      12      15       1      12      18       2       3      12       4      60
      63       1      60      66       2      30      36       5      30      48
       5      24      30       5      24      60       4      18      24       8
     120     123       1     120     126       2     108     114      10     102
     108      10      96     102      10      90      96      10      87      90
      10      87     114      10      78      87      11      72      78       5
      72     120       4      66      72       8     177     180       1     177
     183       2     156     165       5     138     144       5     138     156
       5     132     138       5     132     177       4     126     132       8
     219     222       1     219     225       2     195     201       5     195
     213      13     189     195       5     189     219       4     183     189
       8     252     255       1     252     258       2     237     246      13
     231     237       5     231     252       4     225     231       8     294
     297       1     294     300       2     288     294       4     279     288
       5     270     279       5     261     270       5     258     261       8
     258     288       8     315     318       1     315     321       2     306
     315       4     300     306       8     381     384       1     381     387
       2     360     369      16     351     360       5     342     351       5
     333     342       5     327     333       5     327     381       4     321
     327       8     423     426       1     423     429       2     399     405
       5     399     417      13     393     399       5     393     423       4
     387     393       8     486     489       1     486     492       2     474
     480      10     465     468      17     465     474      18     459     465
      18     453     459      10     450     453      10     450     480      10
     441     450      11     435     441       5     435     486       4     429
     435       8     528     531       1     528     534       2     504     510
       5     504     522      13     498     504       5     498     528       4
     492     498       8     573     576       1     573     579       2     564
     567      19     564     570      19     555     564       4     546     555
       5     540     546       5     540     573       4     534     540       8
     621     624       1     621     627       2     591     597       5     591
     609       5     585     591       5     585     621       4     579     585
       8     663     666       1     663     669       2     657     663       4
     648     657       5     639     648       5     630     639       5     627
     630       8     627     657       8     684     687       1     684     690
       2     675     684       4     669     675       8     750     753       1
     750     756       2     729     738      16     720     729       5     711
     720       5     702     711       5     696     702       5     696     750
       4     690     696       8     816     819       1     816     822       2
     795     804      16     786     795       5     777     786       5     768
     777       5     762     768       5     762     816       4     756     762
       8     873     876       1     873     879       2     852     861       5
     834     840       5     834     852       5     828     834       5     828
     873       4     822     828       8     930     933       1     930     936
       2     900     906       5     900     918       5     891     900       5
     885     891       5     885     930       4     879     885       8     981
     984       1     981     987       2     966     969       1     966     972
       2     957     966       4     948     957       5     942     948       5
     942     981       4     936     942       8
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
      12      18      21       2       9       3      12       4       6       3
       9       5       6       3      12       4       0       3       6       5
       0       3       9       5       0       3      12       4      60      66
      69       2      54      48      57       5      51      48      54       5
      51      48      57       5      42      36      45       5      39      36
      42       5      39      36      45       5      33      30      36       9
      33      30      48       9      30      36      39       9      30      36
      42       9      30      36      45       9      30      48      51       9
      30      48      54       9      30      48      57       9      27      24
      30      11      27      24      60      12      24      30      33       9
      21      18      24      13      18      24      27      14     120     126
     129       2     111     108     114      17     108     114     117      17
     105     102     108      17     102     108     111      17      99      96
     102      17      96     102     105      17      93      90      96      17
      90      96      99      17      87      90      93      17      87     114
     117      17      84      78      87      19      81      78      84       5
      81      78      87      19      75      72      78      11      75      72
     120      12      72      78      81       9      72      78      84       9
      69      66      72      13      66      72      75      14     177     183
     186       2     171     165     174       5     168     165     171       5
     168     165     174       5     162     156     165       9     159     156
     162       5     159     156     165       9     156     165     168       9
     156     165     171       9     156     165     174       9     150     144
     153       5     147     144     150       5     147     144     153       5
     141     138     144       9     141     138     156       9     138     144
     147       9     138     144     150       9     138     144     153       9
     138     156     159       9     138     156     162       9     135     132
     138      11     135     132     177      12     132     138     141       9
     129     126     132      13     126     132     135      14     219     225
     228       2     207     201     210       5     204     201     207       5
     204     201     210       5     198     195     201      11     198     195
     213      23     195     201     204       9     195     201     207       9
     195     201     210       9     195     213     216      24     192     189
     195      11     192     189     219      12     189     195     198      11
     186     183     189      13     183     189     192      14     243     237
     246      23     240     237     243      25     240     237     246      23
     237     246     249      24     234     231     237      11     234     231
     252      12     231     237     240      11     231     237     243      11
     228     225     231      13     225     231     234      14     294     300
     303       2     291     288     294      12     285     279     288       9
     282     279     285       5     282     279     288       9     279     288
     291      11     276     270     279       9     273     270     276       5
     273     270     279       9     270     279     282       9     270     279
     285       9     267     261     270      11     264     261     267      25
     264     261     270      11     261     270     273       9     261     270
     276       9     258     261     264      14     258     261     267      14
     258     288     291      14     315     321     324       2     312     306
     315      12     309     306     312      25     309     306     315      12
     303     300     306      13     300     306     309      14     300     306
     312      14     381     387     390       2     375     369     378      27
     372     369     375      27     372     369     378      27     366     360
     369      28     363     360     366      29     363     360     369      28
     360     369     372      30     360     369     375      30     360     369
     378      30     357     351     360       9     354     351     357       5
     354     351     360       9     351     360     363      31     351     360
     366      31     348     342     351       9     345     342     348       5
     345     342     351       9     342     351     354       9     342     351
     357       9     339     333     342       9     336     333     339       5
     336     333     342       9     333     342     345       9     333     342
     348       9     330     327     333      11     330     327     381      12
     327     333     336       9     327     333     339       9     324     321
     327      13     321     327     330      14     423     429     432       2
     411     405     414       5     408     405     411       5     408     405
     414       5     402     399     405      11     402     399     417      23
     399     405     408       9     399     405     411       9     399     405
     414       9     399     417     420      24     396     393     399      11
     396     393     423      12     393     399     402      11     390     387
     393      13     387     393     396      14     486     492     495       2
     477     474     480      17     474     480     483      17     465     468
     471      34     465     474     477      35     462     459     465      35
     456     453     459      17     453     459     462      17     450     453
     456      17     450     480     483      17     447     441     450      19
     444     441     447       5     444     441     450      19     438     435
     441      11     438     435     486      12     435     441     444       9
     435     441     447       9     432     429     435      13     429     435
     438      14     528     534     537       2     516     510     519       5
     513     510     516       5     513     510     519       5     507     504
     510      11     507     504     522      23     504     510     513       9
     504     510     516       9     504     510     519       9     504     522
     525      24     501     498     504      11     501     498     528      12
     498     504     507      11     495     492     498      13     492     498
     501      14     573     579     582       2     561     555     564       4
     558     555     561       5     558     555     564       4     552     546
     555       9     549     546     552       5     549     546     555       9
     546     555     558       9     546     555     561       9     543     540
     546      11     543     540     573      12     540     546     549       9
     540     546     552       9     537     534     540      13     534     540
     543      14     615     609     618       5     612     609     615       5
     612     609     618       5     603     597     606       5     600     597
     603       5     600     597     606       5     594     591     597       9
     594     591     609       9     591     597     600       9     591     597
     603       9     591     597     606       9     591     609     612       9
     591     609     615       9     591     609     618       9     588     585
     591      11     588     585     621      12     585     591     594       9
     582     579     585      13     579     585     588      14     663     669
     672       2     660     657     663      12     654     648     657       9
     651     648     654       5     651     648     657       9     648     657
     660      11     645     639     648       9     642     639     645       5
     642     639     648       9     639     648     651       9     639     648
     654       9     636     630     639      11     633     630     636      25
     633     630     639      11     630     639     642       9     630     639
     645       9     627     630     633      14     627     630     636      14
     627     657     660      14     684     690     693       2     681     675
     684      12     678     675     681      25     678     675     684      12
     672     669     675      13     669     675     678      14     669     675
     681      14     750     756     759       2     744     738     747      27
     741     738     744      27     741     738     747      27     735     729
     738      28     732     729     735      29     732     729     738      28
     729     738     741      30     729     738     744      30     729     738
     747      30     726     720     729       9     723     720     726       5
     723     720     729       9     720     729     732      31     720     729
     735      31     717     711     720       9     714     711     717       5
     714     711     720       9     711     720     723       9     711     720
     726       9     708     702     711       9     705     702     708       5
     705     702     711       9     702     711     714       9     702     711
     717       9     699     696     702      11     699     696     750      12
     696     702     705       9     696     702     708       9     693     690
     696      13     690     696     699      14     816     822     825       2
     810     804     813      27     807     804     810      27     807     804
     813      27     801     795     804      28     798     795     801      29
     798     795     804      28     795     804     807      30     795     804
     810      30     795     804     813      30     792     786     795       9
     789     786     792       5     789     786     795       9     786     795
     798      31     786     795     801      31     783     777     786       9
     780     777     783       5     780     777     786       9     777     786
     789       9     777     786     792       9     774     768     777       9
     771     768     774       5     771     768     777       9     768     777
     780       9     768     777     783       9     765     762     768      11
     765     762     816      12     762     768     771       9     762     768
     774       9     759     756     762      13     756     762     765      14
     873     879     882       2     867     861     870       5     864     861
     867       5     864     861     870       5     858     852     861       9
     855     852     858       5     855     852     861       9     852     861
     864       9     852     861     867       9     852     861     870       9
     846     840     849       5     843     840     846       5     843     840
     849       5     837     834     840       9     837     834     852       9
     834     840     843       9     834     840     846       9     834     840
     849       9     834     852     855       9     834     852     858       9
     831     828     834      11     831     828     873      12     828     834
     837       9     825     822     828      13     822     828     831      14
     930     936     939       2     924     918     927       5     921     918
     924       5     921     918     927       5     912     906     915       5
     909     906     912       5     909     906     915       5     903     900
     906       9     903     900     918       9     900     906     909       9
     900     906     912       9     900     906     915       9     900     918
     921       9     900     918     924       9     900     918     927       9
     897     891     900       9     894     891     897       5     894     891
     900       9     891     900     903       9     888     885     891      11
     888     885     930      12     885     891     894       9     885     891
     897       9     882     879     885      13     879     885     888      14
     981     987     990       2     981     987     993       2     975     972
     978      40     966     972     975       2     966     972     978       2
     963     957     966       4     960     957     963       5     960     957
     966       4     954     948     957       9     951     948     954       5
     951     948     957       9     948     957     960       9     948     957
     963       9     945     942     948      11     945     942     981      12
     942     948     951       9     942     948     954       9     939     936
     942      13     936     942     945      14     990     987     993      40
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
      15      12      18       1      12      18      24       3       3      12
      15       6       3      12      18       7      63      60      66       1
      60      66      72       3      36      30      48       8      30      24
      60      10      24      30      36       8      24      30      48       8
      24      60      63       6      24      60      66       7      18      24
      30      15      18      24      60      16     123     120     126       1
     120     126     132       3     102     108     114      18      96     102
     108      18      90      87     114      18      90      96     102      18
      87      90      96      18      87     114     108      18      78      72
     120      10      78      87      90      20      78      87     114      20
      72      78      87      21      72     120     123       6      72     120
     126       7      66      72      78      15      66      72     120      16
     180     177     183       1     177     183     189       3     144     138
     156       8     138     132     177      10     138     156     165       8
     132     138     144       8     132     138     156       8     132     177
     180       6     132     177     183       7     126     132     138      15
     126     132     177      16     222     219     225       1     219     225
     231       3     201     195     213      22     195     189     219      10
     189     195     201       8     189     195     213      22     189     219
     222       6     189     219     225       7     183     189     195      15
     183     189     219      16     255     252     258       1     252     258
     261       3     252     258     288       3     237     231     252      10
     231     237     246      22     231     252     255       6     231     252
     258       7     225     231     237      15     225     231     252      16
     297     294     300       1     294     300     306       3     288     294
     297       6     288     294     300       7     279     288     294      10
     270     279     288       8     261     258     288      26     261     270
     279       8     258     261     270      15     258     288     279      15
     258     288     294      16     318     315     321       1     315     321
     327       3     306     315     318       6     306     315     321       7
     300     306     315      16     384     381     387       1     381     387
     393       3     351     360     369      32     342     351     360       8
     333     327     381      10     333     342     351       8     327     333
     342       8     327     381     384       6     327     381     387       7
     321     327     333      15     321     327     381      16     426     423
     429       1     423     429     435       3     405     399     417      22
     399     393     423      10     393     399     405       8     393     399
     417      22     393     423     426       6     393     423     429       7
     387     393     399      15     387     393     423      16     489     486
     492       1     486     492     498       3     468     465     474      33
     465     474     480      36     459     465     468      33     459     465
     474      37     453     450     480      18     453     459     465      36
     450     453     459      18     450     480     474      18     441     435
     486      10     441     450     453      20     441     450     480      20
     435     441     450      21     435     486     489       6     435     486
     492       7     429     435     441      15     429     435     486      16
     531     528     534       1     528     534     540       3     510     504
     522      22     504     498     528      10     498     504     510       8
     498     504     522      22     498     528     531       6     498     528
     534       7     492     498     504      15     492     498     528      16
     576     573     579       1     573     579     585       3     567     564
     570      38     555     564     567      39     555     564     570      39
     546     540     573      10     546     555     564      10     540     546
     555       8     540     573     576       6     540     573     579       7
     534     540     546      15     534     540     573      16     624     621
     627       1     621     627     630       3     621     627     657       3
     597     591     609       8     591     585     621      10     585     591
     597       8     585     591     609       8     585     621     624       6
     585     621     627       7     579     585     591      15     579     585
     621      16     666     663     669       1     663     669     675       3
     657     663     666       6     657     663     669       7     648     657
     663      10     639     648     657       8     630     627     657      26
     630     639     648       8     627     630     639      15     627     657
     648      15     627     657     663      16     687     684     690       1
     684     690     696       3     675     684     687       6     675     684
     690       7     669     675     684      16     753     750     756       1
     750     756     762       3     720     729     738      32     711     720
     729       8     702     696     750      10     702     711     720       8
     696     702     711       8     696     750     753       6     696     750
     756       7     690     696     702      15     690     696     750      16
     819     816     822       1     816     822     828       3     786     795
     804      32     777     786     795       8     768     762     816      10
     768     777     786       8     762     768     777       8     762     816
     819       6     762     816     822       7     756     762     768      15
     756     762     816      16     876     873     879       1     873     879
     885       3     840     834     852       8     834     828     873      10
     834     852     861       8     828     834     840       8     828     834
     852       8     828     873     876       6     828     873     879       7
     822     828     834      15     822     828     873      16     933     930
     936       1     930     936     942       3     906     900     918       8
     891     885     930      10     891     900     906       8     891     900
     918       8     885     891     900       8     885     930     933       6
     885     930     936       7     879     885     891      15     879     885
     930      16     984     981     987       1     969     966     972       1
     957     966     969       6     957     966     972       7     948     942
     981      10     948     957     966      10     942     948     957       8
     942     981     984       6     942     981     987       7     936     942
     948      15     936     942     981      16
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
      15      12      18      21       1      15      12     -18      21       2
      12      18      24      27       3       9       3      12      15      11
       9       3     -12      15      12       9       3      12      18       3
       6       3      12      15      11       6       3     -12      15       3
       6       3     -12      15      12       6       3      12      18       3
       3      12      18      21       2       0       3      12      15      11
       0       3     -12      15       3       0       3     -12      15      12
       0       3      12      18       3      63      60      66      69       1
      63      60     -66      69       2      60      66      72      75       3
      45      36      30      48      14      42      36      30      48      14
      39      36      30      48      14      36      30      48      51      14
      36      30      48      54      14      36      30      48      57      14
      33      30      24      60      13      33      30      36      39      15
      33      30      36      42      15      33      30      36      45      15
      33      30      48      51      15      33      30      48      54      15
      33      30      48      57      15      27      24      30      33      13
      27      24      30      36      13      27      24      30      48      13
      27      24      60      63      11      27      24     -60      63      12
      27      24      60      66       3      24      30      36      39      14
      24      30      36      42      14      24      30      36      45      14
      24      30      48      51      14      24      30      48      54      14
      24      30      48      57      14      24      60      66      69       2
      21      18      24      27       3      21      18      24      30       3
      21      18      24      60       3      18      24      30      33      13
     123     120     126     129       1     123     120    -126     129       2
     120     126     132     135       3     111     108     114     117      22
     105     102     108     111      22     105     102     108     114      22
     102     108     114     117      22      99      96     102     105      22
      99      96     102     108      22      96     102     108     111      22
      93      90      87     114      22      93      90      96      99      22
      93      90      96     102      22      90      87     114     117      22
      90      96     102     105      22      87      90      96      99      22
      87     114     108     111      22      84      78      72     120      13
      84      78      87      90       3      84      78      87     114       3
      81      78      72     120      13      81      78      87      90       3
      81      78      87     114       3      78      87      90      93      22
      78      87     114     117      22      75      72      78      81      13
      75      72      78      84      13      75      72      78      87      13
      75      72     120     123      11      75      72    -120     123      12
      75      72     120     126       3      72     120     126     129       2
      69      66      72      75       3      69      66      72      78       3
      69      66      72     120       3      66      72      78      81      13
      66      72      78      84      13     180     177     183     186       1
     180     177    -183     186       2     177     183     189     192       3
     162     156     165     168      15     162     156     165     171      15
     162     156     165     174      15     159     156     165     168      15
     159     156     165     171      15     159     156     165     174      15
     153     144     138     156      14     150     144     138     156      14
     147     144     138     156      14     144     138     156     159      14
     144     138     156     162      14     141     138     132     177      13
     141     138     144     147      15     141     138     144     150      15
     141     138     144     153      15     141     138     156     159      15
     141     138     156     162      15     141     138     156     165      14
     138     156     165     168      14     138     156     165     171      14
     138     156     165     174      14     135     132     138     141      13
     135     132     138     144      13     135     132     138     156      13
     135     132     177     180      11     135     132    -177     180      12
     135     132     177     183       3     132     138     144     147      14
     132     138     144     150      14     132     138     144     153      14
     132     138     156     159      14     132     138     156     162      14
     132     177     183     186       2     129     126     132     135       3
     129     126     132     138       3     129     126     132     177       3
     126     132     138     141      13     222     219     225     228       1
     222     219    -225     228       2     219     225     231     234       3
     210     201     195     213      26     207     201     195     213      26
     204     201     195     213      26     201     195     213     216      26
     201     195    -213     216      14     198     195     189     219      13
     198     195     201     204      13     198     195     201     207      13
     198     195     201     210      13     198     195     213     216      27
     192     189     195     198      13     192     189     195     201      13
     192     189     195     213      26     192     189     219     222      11
     192     189    -219     222      12     192     189     219     225       3
     189     195     201     204      14     189     195     201     207      14
     189     195     201     210      14     189     195     213     216      26
     189     195    -213     216      14     189     219     225     228       2
     186     183     189     192       3     186     183     189     195       3
     186     183     189     219       3     183     189     195     198      13
     252     258     261     264       3     252     258     261     267       3
     252     258     288     291       3     243     237     231     252      13
     243     237     246     249      27     240     237     231     252      13
     240     237     246     249      27     234     231     237     240      13
     234     231     237     243      13     234     231     237     246      26
     234     231     252     255      11     234     231    -252     255      12
     234     231     252     258       3     231     237     246     249      26
     231     237    -246     249      14     228     225     231     234       3
     228     225     231     237       3     228     225     231     252       3
     225     231     237     240      13     225     231     237     243      13
     297     294     300     303       1     297     294    -300     303       2
     294     300     306     309       3     294     300     306     312       3
     291     288     294     297      11     291     288    -294     297      12
     291     288     294     300       3     288     294     300     303       2
     285     279     288     291      13     285     279     288     294      13
     282     279     288     291      13     282     279     288     294      13
     276     270     279     282      15     276     270     279     285      15
     276     270     279     288      14     273     270     279     282      15
     273     270     279     285      15     273     270     279     288      14
     270     279     288     291      13     267     261     258     288       3
     267     261     270     273      13     267     261     270     276      13
     267     261     270     279      13     264     261     258     288       3
     264     261     270     273      13     264     261     270     276      13
     264     261     270     279      13     261     258     288     291       3
     261     270     279     282      14     261     270     279     285      14
     258     261     270     273      13     258     261     270     276      13
     258     288     279     282      13     258     288     279     285      13
     318     315     321     324       1     318     315    -321     324       2
     315     321     327     330       3     312     306     315     318      11
     312     306    -315     318      12     312     306     315     321       3
     309     306     315     318      11     309     306    -315     318      12
     309     306     315     321       3     306     315     321     324       2
     303     300     306     309       3     303     300     306     312       3
     303     300     306     315       3     384     381     387     390       1
     384     381    -387     390       2     381     387     393     396       3
     366     360     369     372      13     366     360     369     375      13
     366     360     369     378      13     363     360     369     372      13
     363     360     369     375      13     363     360     369     378      13
     357     351     360     363      13     357     351     360     366      13
     357     351     360     369      13     354     351     360     363      13
     354     351     360     366      13     354     351     360     369      13
     351     360     369     372      13     351     360     369     375      13
     351     360     369     378      13     348     342     351     354      15
     348     342     351     357      15     348     342     351     360      14
     345     342     351     354      15     345     342     351     357      15
     345     342     351     360      14     342     351     360     363      13
     342     351     360     366      13     339     333     327     381      13
     339     333     342     345      15     339     333     342     348      15
     339     333     342     351      14     336     333     327     381      13
     336     333     342     345      15     336     333     342     348      15
     336     333     342     351      14     333     342     351     354      14
     333     342     351     357      14     330     327     333     336      13
     330     327     333     339      13     330     327     333     342      13
     330     327     381     384      11     330     327    -381     384      12
     330     327     381     387       3     327     333     342     345      14
     327     333     342     348      14     327     381     387     390       2
     324     321     327     330       3     324     321     327     333       3
     324     321     327     381       3     321     327     333     336      13
     321     327     333     339      13     426     423     429     432       1
     426     423    -429     432       2     423     429     435     438       3
     414     405     399     417      26     411     405     399     417      26
     408     405     399     417      26     405     399     417     420      26
     405     399    -417     420      14     402     399     393     423      13
     402     399     405     408      13     402     399     405     411      13
     402     399     405     414      13     402     399     417     420      27
     396     393     399     402      13     396     393     399     405      13
     396     393     399     417      26     396     393     423     426      11
     396     393    -423     426      12     396     393     423     429       3
     393     399     405     408      14     393     399     405     411      14
     393     399     405     414      14     393     399     417     420      26
     393     399    -417     420      14     393     423     429     432       2
     390     387     393     396       3     390     387     393     399       3
     390     387     393     423       3     387     393     399     402      13
     489     486     492     495       1     489     486    -492     495       2
     486     492     498     501       3     477     474     480     483      22
     471     468     465     474      28     468     465     474     477      22
     465     474     480     483      22     462     459     465     468      22
     462     459     465     474      22     459     465     468     471      28
     459     465     474     477      22     456     453     450     480      22
     456     453     459     462      22     456     453     459     465      22
     453     450     480     483      22     450     453     459     462      22
     450     480     474     477      22     447     441     435     486      13
     447     441     450     453       3     447     441     450     480       3
     444     441     435     486      13     444     441     450     453       3
     444     441     450     480       3     441     450     453     456      22
     441     450     480     483      22     438     435     441     444      13
     438     435     441     447      13     438     435     441     450      13
     438     435     486     489      11     438     435    -486     489      12
     438     435     486     492       3     435     486     492     495       2
     432     429     435     438       3     432     429     435     441       3
     432     429     435     486       3     429     435     441     444      13
     429     435     441     447      13     531     528     534     537       1
     531     528    -534     537       2     528     534     540     543       3
     519     510     504     522      26     516     510     504     522      26
     513     510     504     522      26     510     504     522     525      26
     510     504    -522     525      14     507     504     498     528      13
     507     504     510     513      13     507     504     510     516      13
     507     504     510     519      13     507     504     522     525      27
     501     498     504     507      13     501     498     504     510      13
     501     498     504     522      26     501     498     528     531      11
     501     498    -528     531      12     501     498     528     534       3
     498     504     510     513      14     498     504     510     516      14
     498     504     510     519      14     498     504     522     525      26
     498     504    -522     525      14     498     528     534     537       2
     495     492     498     501       3     495     492     498     504       3
     495     492     498     528       3     492     498     504     507      13
     576     573     579     582       1     576     573    -579     582       2
     573     579     585     588       3     561     555     564     567       3
     561     555     564     570       3     558     555     564     567       3
     558     555     564     570       3     552     546     540     573      13
     552     546     555     558      15     552     546     555     561      15
     552     546     555     564      13     549     546     540     573      13
     549     546     555     558      15     549     546     555     561      15
     549     546     555     564      13     543     540     546     549      13
     543     540     546     552      13     543     540     546     555      13
     543     540     573     576      11     543     540    -573     576      12
     543     540     573     579       3     540     546     555     558      14
     540     546     555     561      14     540     573     579     582       2
     537     534     540     543       3     537     534     540     546       3
     537     534     540     573       3     534     540     546     549      13
     534     540     546     552      13     621     627     630     633       3
     621     627     630     636       3     621     627     657     660       3
     606     597     591     609      14     603     597     591     609      14
     600     597     591     609      14     597     591     609     612      14
     597     591     609     615      14     597     591     609     618      14
     594     591     585     621      13     594     591     597     600      15
     594     591     597     603      15     594     591     597     606      15
     594     591     609     612      15     594     591     609     615      15
     594     591     609     618      15     588     585     591     594      13
     588     585     591     597      13     588     585     591     609      13
     588     585     621     624      11     588     585    -621     624      12
     588     585     621     627       3     585     591     597     600      14
     585     591     597     603      14     585     591     597     606      14
     585     591     609     612      14     585     591     609     615      14
     585     591     609     618      14     582     579     585     588       3
     582     579     585     591       3     582     579     585     621       3
     579     585     591     594      13     666     663     669     672       1
     666     663    -669     672       2     663     669     675     678       3
     663     669     675     681       3     660     657     663     666      11
     660     657    -663     666      12     660     657     663     669       3
     657     663     669     672       2     654     648     657     660      13
     654     648     657     663      13     651     648     657     660      13
     651     648     657     663      13     645     639     648     651      15
     645     639     648     654      15     645     639     648     657      14
     642     639     648     651      15     642     639     648     654      15
     642     639     648     657      14     639     648     657     660      13
     636     630     627     657       3     636     630     639     642      13
     636     630     639     645      13     636     630     639     648      13
     633     630     627     657       3     633     630     639     642      13
     633     630     639     645      13     633     630     639     648      13
     630     627     657     660       3     630     639     648     651      14
     630     639     648     654      14     627     630     639     642      13
     627     630     639     645      13     627     657     648     651      13
     627     657     648     654      13     687     684     690     693       1
     687     684    -690     693       2     684     690     696     699       3
     681     675     684     687      11     681     675    -684     687      12
     681     675     684     690       3     678     675     684     687      11
     678     675    -684     687      12     678     675     684     690       3
     675     684     690     693       2     672     669     675     678       3
     672     669     675     681       3     672     669     675     684       3
     753     750     756     759       1     753     750    -756     759       2
     750     756     762     765       3     735     729     738     741      13
     735     729     738     744      13     735     729     738     747      13
     732     729     738     741      13     732     729     738     744      13
     732     729     738     747      13     726     720     729     732      13
     726     720     729     735      13     726     720     729     738      13
     723     720     729     732      13     723     720     729     735      13
     723     720     729     738      13     720     729     738     741      13
     720     729     738     744      13     720     729     738     747      13
     717     711     720     723      15     717     711     720     726      15
     717     711     720     729      14     714     711     720     723      15
     714     711     720     726      15     714     711     720     729      14
     711     720     729     732      13     711     720     729     735      13
     708     702     696     750      13     708     702     711     714      15
     708     702     711     717      15     708     702     711     720      14
     705     702     696     750      13     705     702     711     714      15
     705     702     711     717      15     705     702     711     720      14
     702     711     720     723      14     702     711     720     726      14
     699     696     702     705      13     699     696     702     708      13
     699     696     702     711      13     699     696     750     753      11
     699     696    -750     753      12     699     696     750     756       3
     696     702     711     714      14     696     702     711     717      14
     696     750     756     759       2     693     690     696     699       3
     693     690     696     702       3     693     690     696     750       3
     690     696     702     705      13     690     696     702     708      13
     819     816     822     825       1     819     816    -822     825       2
     816     822     828     831       3     801     795     804     807      13
     801     795     804     810      13     801     795     804     813      13
     798     795     804     807      13     798     795     804     810      13
     798     795     804     813      13     792     786     795     798      13
     792     786     795     801      13     792     786     795     804      13
     789     786     795     798      13     789     786     795     801      13
     789     786     795     804      13     786     795     804     807      13
     786     795     804     810      13     786     795     804     813      13
     783     777     786     789      15     783     777     786     792      15
     783     777     786     795      14     780     777     786     789      15
     780     777     786     792      15     780     777     786     795      14
     777     786     795     798      13     777     786     795     801      13
     774     768     762     816      13     774     768     777     780      15
     774     768     777     783      15     774     768     777     786      14
     771     768     762     816      13     771     768     777     780      15
     771     768     777     783      15     771     768     777     786      14
     768     777     786     789      14     768     777     786     792      14
     765     762     768     771      13     765     762     768     774      13
     765     762     768     777      13     765     762     816     819      11
     765     762    -816     819      12     765     762     816     822       3
     762     768     777     780      14     762     768     777     783      14
     762     816     822     825       2     759     756     762     765       3
     759     756     762     768       3     759     756     762     816       3
     756     762     768     771      13     756     762     768     774      13
     876     873     879     882       1     876     873    -879     882       2
     873     879     885     888       3     858     852     861     864      15
     858     852     861     867      15     858     852     861     870      15
     855     852     861     864      15     855     852     861     867      15
     855     852     861     870      15     849     840     834     852      14
     846     840     834     852      14     843     840     834     852      14
     840     834     852     855      14     840     834     852     858      14
     837     834     828     873      13     837     834     840     843      15
     837     834     840     846      15     837     834     840     849      15
     837     834     852     855      15     837     834     852     858      15
     837     834     852     861      14     834     852     861     864      14
     834     852     861     867      14     834     852     861     870      14
     831     828     834     837      13     831     828     834     840      13
     831     828     834     852      13     831     828     873     876      11
     831     828    -873     876      12     831     828     873     879       3
     828     834     840     843      14     828     834     840     846      14
     828     834     840     849      14     828     834     852     855      14
     828     834     852     858      14     828     873     879     882       2
     825     822     828     831       3     825     822     828     834       3
     825     822     828     873       3     822     828     834     837      13
     933     930     936     939       1     933     930    -936     939       2
     930     936     942     945       3     915     906     900     918      14
     912     906     900     918      14     909     906     900     918      14
     906     900     918     921      14     906     900     918     924      14
     906     900     918     927      14     903     900     906     909      15
     903     900     906     912      15     903     900     906     915      15
     903     900     918     921      15     903     900     918     924      15
     903     900     918     927      15     897     891     885     930      13
     897     891     900     903      15     897     891     900     906      14
     897     891     900     918      14     894     891     885     930      13
     894     891     900     903      15     894     891     900     906      14
     894     891     900     918      14     891     900     906     909      14
     891     900     906     912      14     891     900     906     915      14
     891     900     918     921      14     891     900     918     924      14
     891     900     918     927      14     888     885     891     894      13
     888     885     891     897      13     888     885     891     900      13
     888     885     930     933      11     888     885    -930     933      12
     888     885     930     936       3     885     891     900     903      14
     885     930     936     939       2     882     879     885     888       3
     882     879     885     891       3     882     879     885     930       3
     879     885     891     894      13     879     885     891     897      13
     984     981     987     990       1     984     981    -987     990       2
     984     981     987     993       1     984     981    -987     993       2
     969     966     972     975       1     969     966    -972     975       2
     969     966     972     978       1     969     966    -972     978       2
     963     957     966     969      11     963     957    -966     969       3
     963     957    -966     969      12     963     957     966     972       3
     960     957     966     969      11     960     957    -966     969       3
     960     957    -966     969      12     960     957     966     972       3
     957     966     972     975       2     957     966     972     978       2
     954     948     942     981      13     954     948     957     960      15
     954     948     957     963      15     954     948     957     966      13
     951     948     942     981      13     951     948     957     960      15
     951     948     957     963      15     951     948     957     966      13
     945     942     948     951      13     945     942     948     954      13
     945     942     948     957      13     945     942     981     984      11
     945     942    -981     984      12     945     942     981     987       3
     942     948     957     960      14     942     948     957     963      14
     942     981     987     990       2     942     981     987     993       2
     939     936     942     945       3     939     936     942     948       3
     939     936     942     981       3     936     942     948     951      13
     936     942     948     954      13      12      24     -18     -21      30
      87     108    -114    -117      30     102     114    -108    -111      30
      96     108    -102    -105      30      90     102     -96     -99      30
      87      96     -90     -93      30      60      72     -66     -69      30
     120     132    -126    -129      30     177     189    -183    -186      30
     219     231    -225    -228      30     294     306    -300    -303      30
     315     327    -321    -324      30     381     393    -387    -390      30
     450     474    -480    -483      30     465     480    -474    -477      30
     453     465    -459    -462      30     450     459    -453    -456      30
     423     435    -429    -432      30     486     498    -492    -495      30
     528     540    -534    -537      30     573     585    -579    -582      30
     663     675    -669    -672      30     684     696    -690    -693      30
     750     762    -756    -759      30     816     828    -822    -825      30
     873     885    -879    -882      30     966     975    -972    -978      31
     930     942    -936    -939      30     981     990    -987    -993      31
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
      15      12      18      24       2      12      18      24      30       4
      12      18     -24      30       5      12      18     -24      30       6
      12      18      24      60       7      12      18     -24      60       8
      12      18     -24      60       9      12      18     -24      60      10
       3      12      18      24       2      63      60      66      72       2
      60      66      72      78       4      60      66     -72      78       5
      60      66     -72      78       6      60      66      72     120       7
      60      66     -72     120       8      60      66     -72     120       9
      60      66     -72     120      10      48      30      24      60      13
      36      30      24      60      13      30      24      60      63       3
      30      24      60      66      16      30      24     -60      66      17
      24      60      66      72       2      18      24      30      36      13
      18      24      30      48      13      18      24      60      63       3
      18      24      60      66      18      18      24     -60      66      19
      18      24     -60      66      20      18      24     -60      66      21
     123     120     126     132       2     120     126     132     138       4
     120     126    -132     138       5     120     126    -132     138       6
     120     126     132     177       7     120     126    -132     177       8
     120     126    -132     177       9     120     126    -132     177      10
      96      90      87     114      22      96     102    -108     114      22
      90      87     114     108      22      90      96    -102     108      22
      87      78      72     120      13      87      90      96     102      22
      87     114    -108     102      22      78      72     120     123       3
      78      72     120     126      16      78      72    -120     126      17
      78      87      90      96      22      78      87     114     108      22
      72      78      87      90       3      72      78      87     114       3
      72     120     126     132       2      66      72      78      87      13
      66      72     120     123       3      66      72     120     126      18
      66      72    -120     126      19      66      72    -120     126      20
      66      72    -120     126      21     180     177     183     189       2
     177     183     189     195       4     177     183    -189     195       5
     177     183    -189     195       6     177     183     189     219       7
     177     183    -189     219       8     177     183    -189     219       9
     177     183    -189     219      10     156     138     132     177      13
     144     138     132     177      13     144     138     156     165      23
     144     138    -156     165      24     144     138    -156     165      25
     138     132     177     180       3     138     132     177     183      16
     138     132    -177     183      17     132     138     156     165      23
     132     138    -156     165      24     132     138    -156     165      25
     132     177     183     189       2     126     132     138     144      13
     126     132     138     156      13     126     132     177     180       3
     126     132     177     183      18     126     132    -177     183      19
     126     132    -177     183      20     126     132    -177     183      21
     222     219     225     231       2     219     225     231     237       4
     219     225    -231     237       5     219     225    -231     237       6
     219     225     231     252       7     219     225    -231     252       8
     219     225    -231     252       9     219     225    -231     252      10
     213     195     189     219      13     201     195     189     219      13
     195     189     219     222       3     195     189     219     225      16
     195     189    -219     225      17     189     219     225     231       2
     183     189     195     201      13     183     189     195     213      13
     183     189     219     222       3     183     189     219     225      18
     183     189    -219     225      19     183     189    -219     225      20
     183     189    -219     225      21     255     252     258     261       2
     255     252     258     288       2     252     258     261     270       4
     252     258    -261     270       5     252     258    -261     270       6
     252     258     288     279       4     252     258    -288     279       5
     252     258    -288     279       6     252     258     288     294       7
     252     258    -288     294       8     252     258    -288     294       9
     252     258    -288     294      10     246     237     231     252      13
     237     231     252     255       3     237     231     252     258      16
     237     231    -252     258      17     231     252     258     261       2
     231     252     258     288       2     225     231     237     246      13
     225     231     252     255       3     225     231     252     258      18
     225     231    -252     258      19     225     231    -252     258      20
     225     231    -252     258      21     297     294     300     306       2
     294     300     306     315       7     294     300    -306     315       8
     294     300    -306     315       9     294     300    -306     315      10
     288     294     300     306       2     279     288     294     297       3
     279     288     294     300      16     279     288    -294     300      17
     270     261    -258     288       3     270     279     288     294      13
     261     258    -288     279       3     261     258     288     294       3
     261     270    -279     288      23     261     270    -279     288      24
     261     270    -279     288      25     258     261    -270     279      13
     258     288    -279     270      13     258     288     294     297       3
     258     288     294     300      18     258     288    -294     300      19
     258     288    -294     300      20     258     288    -294     300      21
     318     315     321     327       2     315     321     327     333       4
     315     321    -327     333       5     315     321    -327     333       6
     315     321     327     381       7     315     321    -327     381       8
     315     321    -327     381       9     315     321    -327     381      10
     306     315     321     327       2     300     306     315     318       3
     300     306     315     321      18     300     306    -315     321      19
     300     306    -315     321      20     300     306    -315     321      21
     384     381     387     393       2     381     387     393     399       4
     381     387    -393     399       5     381     387    -393     399       6
     381     387     393     423       7     381     387    -393     423       8
     381     387    -393     423       9     381     387    -393     423      10
     342     333     327     381      13     342     351     360     369      13
     333     327     381     384       3     333     327     381     387      16
     333     327    -381     387      17     333     342     351     360      23
     333     342    -351     360      24     333     342    -351     360      25
     327     333     342     351      23     327     333    -342     351      24
     327     333    -342     351      25     327     381     387     393       2
     321     327     333     342      13     321     327     381     384       3
     321     327     381     387      18     321     327    -381     387      19
     321     327    -381     387      20     321     327    -381     387      21
     426     423     429     435       2     423     429     435     441       4
     423     429    -435     441       5     423     429    -435     441       6
     423     429     435     486       7     423     429    -435     486       8
     423     429    -435     486       9     423     429    -435     486      10
     417     399     393     423      13     405     399     393     423      13
     399     393     423     426       3     399     393     423     429      16
     399     393    -423     429      17     393     423     429     435       2
     387     393     399     405      13     387     393     399     417      13
     387     393     423     426       3     387     393     423     429      18
     387     393    -423     429      19     387     393    -423     429      20
     387     393    -423     429      21     489     486     492     498       2
     486     492     498     504       4     486     492    -498     504       5
     486     492    -498     504       6     486     492     498     528       7
     486     492    -498     528       8     486     492    -498     528       9
     486     492    -498     528      10     468     465     474     480      22
     459     453     450     480      22     459     465    -474     480      22
     453     450     480     474      22     453     459     465     468      22
     453     459    -465     474      22     450     441     435     486      13
     450     453     459     465      22     450     480    -474     465      22
     441     435     486     489       3     441     435     486     492      16
     441     435    -486     492      17     441     450     453     459      22
     441     450     480     474      22     435     441     450     453       3
     435     441     450     480       3     435     486     492     498       2
     429     435     441     450      13     429     435     486     489       3
     429     435     486     492      18     429     435    -486     492      19
     429     435    -486     492      20     429     435    -486     492      21
     531     528     534     540       2     528     534     540     546       4
     528     534    -540     546       5     528     534    -540     546       6
     528     534     540     573       7     528     534    -540     573       8
     528     534    -540     573       9     528     534    -540     573      10
     522     504     498     528      13     510     504     498     528      13
     504     498     528     531       3     504     498     528     534      16
     504     498    -528     534      17     498     528     534     540       2
     492     498     504     510      13     492     498     504     522      13
     492     498     528     531       3     492     498     528     534      18
     492     498    -528     534      19     492     498    -528     534      20
     492     498    -528     534      21     576     573     579     585       2
     573     579     585     591       4     573     579    -585     591       5
     573     579    -585     591       6     573     579     585     621       7
     573     579    -585     621       8     573     579    -585     621       9
     573     579    -585     621      10     555     546     540     573      13
     546     540     573     576       3     546     540     573     579      16
     546     540    -573     579      17     546     555     564     567       3
     546     555     564     570       3     540     546     555     564      13
     540     573     579     585       2     534     540     546     555      13
     534     540     573     576       3     534     540     573     579      18
     534     540    -573     579      19     534     540    -573     579      20
     534     540    -573     579      21     624     621     627     630       2
     624     621     627     657       2     621     627     630     639       4
     621     627    -630     639       5     621     627    -630     639       6
     621     627     657     648       4     621     627    -657     648       5
     621     627    -657     648       6     621     627     657     663       7
     621     627    -657     663       8     621     627    -657     663       9
     621     627    -657     663      10     609     591     585     621      13
     597     591     585     621      13     591     585     621     624       3
     591     585     621     627      16     591     585    -621     627      17
     585     621     627     630       2     585     621     627     657       2
     579     585     591     597      13     579     585     591     609      13
     579     585     621     624       3     579     585     621     627      18
     579     585    -621     627      19     579     585    -621     627      20
     579     585    -621     627      21     666     663     669     675       2
     663     669     675     684       7     663     669    -675     684       8
     663     669    -675     684       9     663     669    -675     684      10
     657     663     669     675       2     648     657     663     666       3
     648     657     663     669      16     648     657    -663     669      17
     639     630    -627     657       3     639     648     657     663      13
     630     627    -657     648       3     630     627     657     663       3
     630     639    -648     657      23     630     639    -648     657      24
     630     639    -648     657      25     627     630    -639     648      13
     627     657    -648     639      13     627     657     663     666       3
     627     657     663     669      18     627     657    -663     669      19
     627     657    -663     669      20     627     657    -663     669      21
     687     684     690     696       2     684     690     696     702       4
     684     690    -696     702       5     684     690    -696     702       6
     684     690     696     750       7     684     690    -696     750       8
     684     690    -696     750       9     684     690    -696     750      10
     675     684     690     696       2     669     675     684     687       3
     669     675     684     690      18     669     675    -684     690      19
     669     675    -684     690      20     669     675    -684     690      21
     753     750     756     762       2     750     756     762     768       4
     750     756    -762     768       5     750     756    -762     768       6
     750     756     762     816       7     750     756    -762     816       8
     750     756    -762     816       9     750     756    -762     816      10
     711     702     696     750      13     711     720     729     738      13
     702     696     750     753       3     702     696     750     756      16
     702     696    -750     756      17     702     711     720     729      23
     702     711    -720     729      24     702     711    -720     729      25
     696     702     711     720      23     696     702    -711     720      24
     696     702    -711     720      25     696     750     756     762       2
     690     696     702     711      13     690     696     750     753       3
     690     696     750     756      18     690     696    -750     756      19
     690     696    -750     756      20     690     696    -750     756      21
     819     816     822     828       2     816     822     828     834       4
     816     822    -828     834       5     816     822    -828     834       6
     816     822     828     873       7     816     822    -828     873       8
     816     822    -828     873       9     816     822    -828     873      10
     777     768     762     816      13     777     786     795     804      13
     768     762     816     819       3     768     762     816     822      16
     768     762    -816     822      17     768     777     786     795      23
     768     777    -786     795      24     768     777    -786     795      25
     762     768     777     786      23     762     768    -777     786      24
     762     768    -777     786      25     762     816     822     828       2
     756     762     768     777      13     756     762     816     819       3
     756     762     816     822      18     756     762    -816     822      19
     756     762    -816     822      20     756     762    -816     822      21
     876     873     879     885       2     873     879     885     891       4
     873     879    -885     891       5     873     879    -885     891       6
     873     879     885     930       7     873     879    -885     930       8
     873     879    -885     930       9     873     879    -885     930      10
     852     834     828     873      13     840     834     828     873      13
     840     834     852     861      23     840     834    -852     861      24
     840     834    -852     861      25     834     828     873     876       3
     834     828     873     879      16     834     828    -873     879      17
     828     834     852     861      23     828     834    -852     861      24
     828     834    -852     861      25     828     873     879     885       2
     822     828     834     840      13     822     828     834     852      13
     822     828     873     876       3     822     828     873     879      18
     822     828    -873     879      19     822     828    -873     879      20
     822     828    -873     879      21     933     930     936     942       2
     930     936     942     948       4     930     936    -942     948       5
     930     936    -942     948       6     930     936     942     981       7
     930     936    -942     981       8     930     936    -942     981       9
     930     936    -942     981      10     900     891     885     930      13
     891     885     930     933       3     891     885     930     936      16
     891     885    -930     936      17     885     891     900     906      23
     885     891    -900     906      24     885     891    -900     906      25
     885     891     900     918      23     885     891    -900     918      24
     885     891    -900     918      25     885     930     936     942       2
     879     885     891     900      13     879     885     930     933       3
     879     885     930     936      18     879     885    -930     936      19
     879     885    -930     936      20     879     885    -930     936      21
     957     948     942     981      13     948     942     981     984       3
     948     942     981     987      16     948     942    -981     987      17
     948     957     966     969       3     948     957     966     972      16
     948     957    -966     972      17     942     948     957     966      13
     936     942     948     957      13     936     942     981     984       3
     936     942     981     987      18     936     942    -981     987      19
     936     942    -981     987      20     936     942    -981     987      21
       3      18     -12     -15      29      24      66     -60     -63      29
      72     126    -120    -123      29      90     114     -87     -78      30
     132     183    -177    -180      29     189     225    -219    -222      29
     231     258    -252    -255      29     288     300    -294    -297      29
     252     261    -258    -288      31     306     321    -315    -318      29
     327     387    -381    -384      29     393     429    -423    -426      29
     435     492    -486    -489      29     459     474    -465    -468      30
     453     480    -450    -441      30     498     534    -528    -531      29
     540     579    -573    -576      29     555     567    -564    -570      29
     585     627    -621    -624      29     657     669    -663    -666      29
     621     630    -627    -657      31     675     690    -684    -687      29
     696     756    -750    -753      29     762     822    -816    -819      29
     828     879    -873    -876      29     885     936    -930    -933      29
     942     987    -981    -984      29     957     972    -966    -969      29
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       3       4       5       6
       7       8       9       4       5       6       7       5       6       7
       6       7       8       9      10      11      21       7       8       9
       8       9      10      11      12      13      17      21      22      23
       9      10      11      21      10      11      12      13      14      15
      16      17      18      19      20      21      22      23      24      25
      11      12      13      17      21      22      23      12      13      14
      15      16      17      18      19      20      21      22      23      13
      14      15      16      17      18      19      20      21      14      15
      16      17      18      19      20      21      15      16      17      16
      17      17      18      19      20      21      19      20      20       0
      22      23      24      25      26      27      41      23      24      25
      24      25      26      27      28      29      30      41      42      43
      25      26      27      41      26      27      28      29      30      31
      39      41      42      43      44      45      27      28      29      30
      41      42      43      28      29      30      31      32      33      37
      39      40      41      42      43      29      30      31      39      41
      30      31      39      41      31      32      33      34      35      37
      38      39      40      41      32      33      34      35      36      37
      39      40      33      34      35      39      34      35      36      37
      38      39      35      36      37      36      37      38      39      40
      37      38      39      38      39      40      39      40      40       0
      42      43      44      45      46      47      60      43      44      45
      44      45      46      47      48      49      53      60      61      62
      45      46      47      60      46      47      48      49      50      51
      52      53      54      55      56      60      61      62      63      64
      47      48      49      53      60      61      62      48      49      50
      51      52      53      54      55      56      57      58      59      60
      61      62      49      50      51      52      53      54      55      56
      60      50      51      52      53      54      55      56      60      51
      52      53      52      53      53      54      55      56      57      58
      59      60      55      56      57      58      59      56      57      58
      59      57      58      59      58      59      59       0      61      62
      63      64      65      66      74      62      63      64      63      64
      65      66      67      68      72      74      75      76      64      65
      66      74      65      66      67      68      69      70      71      72
      73      74      75      76      77      78      66      67      68      72
      74      75      76      67      68      69      70      71      72      73
      74      75      76      68      69      70      71      72      73      74
      69      70      71      72      73      74      70      71      72      71
      72      72      73      74       0      75      76      77      78      79
      80      85      76      77      78      77      78      79      80      81
      82      83      85      86      87      78      79      80      85      79
      80      81      82      83      84      85      86      87      88      97
      80      81      82      83      85      86      87      81      82      83
      84      85      86      87      82      83      84      85      83      84
      85      84      85       0      86      87      88      89      90      91
      94      97      98      99      87      88      97      88      89      90
      91      92      93      94      95      96      97      98      99     100
     101      89      90      91      92      93      94      95      96      97
      98      99      90      91      92      93      94      97      91      92
      93      94      97      92      93      94      95      96      97      98
      99      93      94      95      96      97      94      95      96      97
      95      96      97      98      99     100     101      96      97      98
      99      97      98      99      98      99     100     101     102     103
      99     100     101     100     101     102     103     104     105     106
     101     102     103     102     103     104     105     106     107     108
     103     104     105     106     104     105     106     107     108     109
     110     105     106     107     108     106     107     108     107     108
     109     110     111     112     128     108     109     110     109     110
     111     112     113     114     115     128     129     130     110     111
     112     128     111     112     113     114     115     116     117     118
     128     129     130     131     132     112     113     114     115     128
     129     130     113     114     115     116     117     118     119     120
     121     128     129     130     114     115     116     117     118     128
     115     116     117     118     128     116     117     118     119     120
     121     122     123     124     128     117     118     119     120     121
     118     119     120     121     119     120     121     122     123     124
     125     126     127     120     121     122     123     124     121     122
     123     124     122     123     124     125     126     127     123     124
     125     126     127     124     125     126     127     125     126     127
     126     127     127       0     129     130     131     132     133     134
     142     130     131     132     131     132     133     134     135     136
     140     142     143     144     132     133     134     142     133     134
     135     136     137     138     139     140     141     142     143     144
     145     146     134     135     136     140     142     143     144     135
     136     137     138     139     140     141     142     143     144     136
     137     138     139     140     141     142     137     138     139     140
     141     142     138     139     140     139     140     140     141     142
       0     143     144     145     146     147     148     163     144     145
     146     145     146     147     148     149     150     151     163     164
     165     146     147     148     163     147     148     149     150     151
     152     161     163     164     165     166     167     148     149     150
     151     163     164     165     149     150     151     152     153     154
     159     161     162     163     164     165     150     151     152     161
     163     151     152     161     163     152     153     154     155     156
     159     160     161     162     163     153     154     155     156     157
     159     161     162     154     155     156     161     155     156     157
     158     159     160     161     156     157     159     157     158     159
     160     161     162     158     159     160     161     159     160     161
     162     161     162     162       0     164     165     166     167     168
     169     177     165     166     167     166     167     168     169     170
     171     175     177     178     179     167     168     169     177     168
     169     170     171     172     173     174     175     176     177     178
     179     180     181     169     170     171     175     177     178     179
     170     171     172     173     174     175     176     177     178     179
     171     172     173     174     175     176     177     172     173     174
     175     176     177     173     174     175     174     175     175     176
     177       0     178     179     180     181     182     183     192     179
     180     181     180     181     182     183     184     185     186     192
     193     194     181     182     183     192     182     183     184     185
     186     187     188     189     192     193     194     195     196     183
     184     185     186     192     193     194     184     185     186     187
     188     189     190     191     192     193     194     185     186     187
     188     189     192     186     187     188     189     192     187     188
     189     190     191     192     188     189     190     191     189     190
     191     190     191     191       0     193     194     195     196     197
     198     208     194     195     196     195     196     197     198     199
     200     204     208     209     210     196     197     198     208     197
     198     199     200     201     202     203     204     205     206     207
     208     209     210     211     220     198     199     200     204     208
     209     210     199     200     201     202     203     204     205     206
     207     208     209     210     200     201     202     203     204     205
     206     207     208     201     202     203     204     205     206     207
     208     202     203     204     203     204     204     205     206     207
     208     206     207     207       0     209     210     211     212     213
     214     217     220     221     222     210     211     220     211     212
     213     214     215     216     217     218     219     220     221     222
     223     224     212     213     214     215     216     217     218     219
     220     221     222     213     214     215     216     217     220     214
     215     216     217     220     215     216     217     218     219     220
     221     222     216     217     218     219     220     217     218     219
     220     218     219     220     221     222     223     224     219     220
     221     222     220     221     222     221     222     223     224     225
     226     222     223     224     223     224     225     226     227     228
     229     224     225     226     225     226     227     228     229     230
     231     226     227     228     229     227     228     229     230     231
     232     233     228     229     230     231     229     230     231     230
     231     232     233     234     235     251     231     232     233     232
     233     234     235     236     237     238     251     252     253     233
     234     235     251     234     235     236     237     238     239     240
     241     251     252     253     254     255     235     236     237     238
     251     252     253     236     237     238     239     240     241     242
     243     244     251     252     253     237     238     239     240     241
     251     238     239     240     241     251     239     240     241     242
     243     244     245     246     247     251     240     241     242     243
     244     241     242     243     244     242     243     244     245     246
     247     248     249     250     243     244     245     246     247     244
     245     246     247     245     246     247     248     249     250     246
     247     248     249     250     247     248     249     250     248     249
     250     249     250     250       0     252     253     254     255     256
     257     273     253     254     255     254     255     256     257     258
     259     260     273     274     275     255     256     257     273     256
     257     258     259     260     261     262     263     273     274     275
     276     277     257     258     259     260     273     274     275     258
     259     260     261     262     263     264     265     266     273     274
     275     259     260     261     262     263     273     260     261     262
     263     273     261     262     263     264     265     266     267     268
     269     273     262     263     264     265     266     263     264     265
     266     264     265     266     267     268     269     270     271     272
     265     266     267     268     269     266     267     268     269     267
     268     269     270     271     272     268     269     270     271     272
     269     270     271     272     270     271     272     271     272     272
       0     274     275     276     277     278     279     292     275     276
     277     276     277     278     279     280     281     285     292     293
     294     277     278     279     292     278     279     280     281     282
     283     284     285     286     287     288     292     293     294     295
     296     279     280     281     285     292     293     294     280     281
     282     283     284     285     286     287     288     289     290     291
     292     293     294     281     282     283     284     285     286     287
     288     292     282     283     284     285     286     287     288     292
     283     284     285     284     285     285     286     287     288     289
     290     291     292     287     288     289     290     291     288     289
     290     291     289     290     291     290     291     291       0     293
     294     295     296     297     298     311     294     295     296     295
     296     297     298     299     300     301     311     312     313     296
     297     298     311     297     298     299     300     301     302     303
     307     311     312     313     314     315     298     299     300     301
     311     312     313     299     300     301     302     303     304     305
     306     307     308     309     310     311     312     313     300     301
     302     303     307     311     301     302     303     307     311     302
     303     304     305     306     307     308     309     310     311     303
     304     305     306     307     308     309     310     304     305     306
     307     308     309     310     305     306     307     306     307     307
     308     309     310     309     310     310       0     312     313     314
     315     316     317     328     313     314     315     314     315     316
     317     318     319     320     328     329     330     315     316     317
     328     316     317     318     319     320     321     322     323     328
     329     330     331     332     317     318     319     320     328     329
     330     318     319     320     321     322     323     324     325     328
     329     330     319     320     321     322     323     328     320     321
     322     323     328     321     322     323     324     325     326     327
     328     322     323     324     325     323     324     325     324     325
     326     327     325     326     327     326     327     327       0     329
     330     331     332     330     331     332     331     332     332       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
HC  CT  HC  HC  C   O   N   H   CT  H1  CT  HC  CT  HC  HC  HC  CT  HC  HC  HC  
C   O   N   H   CT  H1  CT  HC  HC  CA  CA  HA  CA  HA  CA  HA  CA  HA  CA  HA  
C   O   N   H   CT  H1  CT  HC  CT  HC  HC  HC  CT  HC  HC  CT  HC  HC  HC  C   
O   N   H   CT  H1  CT  H1  CT  HC  HC  HC  OH  HO  C   O   N   H   CT  H1  CT  
H1  H1  OH  HO  C   O   N   CT  H1  H1  CT  HC  HC  CT  HC  HC  CT  H1  C   O   
N   H   CT  H1  H1  C   O   N   H   CT  H1  CT  HC  HC  CT  HC  HC  CT  HC  HC  
CT  HP  HP  N3  H   H   H   C   O   N   H   CT  H1  CT  H1  CT  HC  HC  HC  OH  
HO  C   O   N   H   CT  H1  CT  HC  HC  CA  CA  HA  CA  HA  C   OH  HO  CA  HA  
CA  HA  C   O   N   H   CT  H1  CT  H1  CT  HC  HC  HC  OH  HO  C   O   N   H   
CT  H1  CT  HC  HC  CT  HC  HC  C   O2  O2  C   O   N   H   CT  H1  CT  HC  CT  
HC  HC  HC  CT  HC  HC  HC  C   O   N   CT  H1  H1  CT  HC  HC  CT  HC  HC  CT  
H1  C   O   N   H   CT  H1  H1  C   O   N   H   CT  H1  CT  HC  HC  CT  HC  HC  
CT  HC  HC  CT  HP  HP  N3  H   H   H   C   O   N   H   CT  H1  CT  HC  HC  CT  
HC  HC  CT  HC  HC  CT  HP  HP  N3  H   H   H   C   O   N   H   CT  H1  CT  HC  
CT  HC  HC  HC  CT  HC  HC  CT  HC  HC  HC  C   O   N   H   CT  H1  CT  HC  HC  
CT  HC  CT  HC  HC  HC  CT  HC  HC  HC  C   O   N   H   CT  H1  CT  HC  HC  CT  
HC  HC  C   O   N   H   H   C   O   N   H   H   
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
M   M   E   E   M   E   M   E   M   E   3   E   3   E   E   E   3   E   E   E   
M   E   M   E   M   E   3   E   E   B   B   E   B   E   B   E   S   E   S   E   
M   E   M   E   M   E   3   E   3   E   E   E   3   E   E   3   E   E   E   M   
E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   M   E   M   E   3   
E   E   S   E   M   E   M   3   E   E   3   E   E   B   E   E   M   E   M   E   
M   E   M   E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   
3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   S   
E   M   E   M   E   M   E   3   E   E   B   B   E   B   E   B   S   E   S   E   
S   E   M   E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   M   E   
M   E   3   E   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   3   
E   E   E   3   E   E   E   M   E   M   3   E   E   3   E   E   B   E   E   M   
E   M   E   M   E   M   E   E   M   E   M   E   M   E   3   E   E   3   E   E   
3   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   
E   E   3   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   
3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   
3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   
E   E   B   E   B   E   E   M   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
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%FLAG IROTAT                                                                    
%FORMAT(10I8)                                                                   
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%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
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%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
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