File: cell.mol2.save

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@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
   99    99     9     0     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 HH31       22.0000    1.0000   -0.0000 HC         1 ACE      0.112300
      2 CH3        22.0000    2.0900    0.0000 CT         1 ACE     -0.366200
      3 HH32       21.4863    2.4538    0.8898 HC         1 ACE      0.112300
      4 HH33       21.4863    2.4539   -0.8898 HC         1 ACE      0.112300
      5 C          23.4274    2.6408   -0.0000 C          1 ACE      0.597200
      6 O          24.3906    1.8774   -0.0000 O          1 ACE     -0.567900
      7 N          23.5554    3.9696   -0.0000 N          2 TYR     -0.415700
      8 H          22.7331    4.5562   -0.0000 H          2 TYR      0.271900
      9 CA         24.8533    4.6139   -0.0000 CX         2 TYR     -0.001400
     10 HA         25.4076    4.3155    0.8898 H1         2 TYR      0.087600
     11 CB         25.6613    4.2208   -1.2321 CT         2 TYR     -0.015200
     12 HB2        25.8085    3.1409   -1.2414 HC         2 TYR      0.029500
     13 HB3        25.1233    4.5214   -2.1312 HC         2 TYR      0.029500
     14 CG         27.0037    4.9112   -1.1950 CA         2 TYR     -0.001100
     15 CD1        27.9264    4.7038   -2.2273 CA         2 TYR     -0.190600
     16 HD1        27.6757    4.0440   -3.0579 HA         2 TYR      0.169900
     17 CE1        29.1710    5.3439   -2.1928 CA         2 TYR     -0.234100
     18 HE1        29.8894    5.1824   -2.9965 HA         2 TYR      0.165600
     19 CZ         29.4930    6.1913   -1.1260 C          2 TYR      0.322600
     20 OH         30.7021    6.8131   -1.0925 OH         2 TYR     -0.557900
     21 HH         31.2545    6.6002   -1.8482 HO         2 TYR      0.399200
     22 CE2        28.5704    6.3987   -0.0936 CA         2 TYR     -0.234100
     23 HE2        28.8211    7.0586    0.7370 HA         2 TYR      0.165600
     24 CD2        27.3257    5.7587   -0.1281 CA         2 TYR     -0.190600
     25 HD2        26.6074    5.9202    0.6756 HA         2 TYR      0.169900
     26 C          24.7127    6.1294    0.0000 C          2 TYR      0.597300
     27 O          23.6006    6.6527    0.0000 O          2 TYR     -0.567900
     28 N          25.8461    6.8349    0.0000 N          3 NME     -0.415700
     29 H          26.7370    6.3592   -0.0000 H          3 NME      0.271900
     30 CH3        25.8461    8.2839    0.0000 CT         3 NME     -0.149000
     31 HH31       24.8186    8.6477    0.0000 H1         3 NME      0.097600
     32 HH32       26.3598    8.6477    0.8898 H1         3 NME      0.097600
     33 HH33       26.3598    8.6477   -0.8898 H1         3 NME      0.097600
     34 HH31        2.0000  -19.0000   -0.0000 HC         4 ACE      0.112300
     35 CH3         2.0000  -17.9100    0.0000 CT         4 ACE     -0.366200
     36 HH32        1.4863  -17.5462    0.8898 HC         4 ACE      0.112300
     37 HH33        1.4863  -17.5461   -0.8898 HC         4 ACE      0.112300
     38 C           3.4274  -17.3592   -0.0000 C          4 ACE      0.597200
     39 O           4.3906  -18.1226   -0.0000 O          4 ACE     -0.567900
     40 N           3.5554  -16.0304   -0.0000 N          5 TYR     -0.415700
     41 H           2.7331  -15.4438   -0.0000 H          5 TYR      0.271900
     42 CA          4.8533  -15.3861   -0.0000 CX         5 TYR     -0.001400
     43 HA          5.4076  -15.6845    0.8898 H1         5 TYR      0.087600
     44 CB          5.6613  -15.7792   -1.2321 CT         5 TYR     -0.015200
     45 HB2         5.8085  -16.8591   -1.2414 HC         5 TYR      0.029500
     46 HB3         5.1233  -15.4786   -2.1312 HC         5 TYR      0.029500
     47 CG          7.0037  -15.0888   -1.1950 CA         5 TYR     -0.001100
     48 CD1         7.9264  -15.2962   -2.2273 CA         5 TYR     -0.190600
     49 HD1         7.6757  -15.9560   -3.0579 HA         5 TYR      0.169900
     50 CE1         9.1710  -14.6561   -2.1928 CA         5 TYR     -0.234100
     51 HE1         9.8894  -14.8176   -2.9965 HA         5 TYR      0.165600
     52 CZ          9.4930  -13.8087   -1.1260 C          5 TYR      0.322600
     53 OH         10.7021  -13.1869   -1.0925 OH         5 TYR     -0.557900
     54 HH         11.2545  -13.3998   -1.8482 HO         5 TYR      0.399200
     55 CE2         8.5704  -13.6013   -0.0936 CA         5 TYR     -0.234100
     56 HE2         8.8211  -12.9414    0.7370 HA         5 TYR      0.165600
     57 CD2         7.3257  -14.2413   -0.1281 CA         5 TYR     -0.190600
     58 HD2         6.6074  -14.0798    0.6756 HA         5 TYR      0.169900
     59 C           4.7127  -13.8706    0.0000 C          5 TYR      0.597300
     60 O           3.6006  -13.3473    0.0000 O          5 TYR     -0.567900
     61 N           5.8461  -13.1651    0.0000 N          6 NME     -0.415700
     62 H           6.7370  -13.6408   -0.0000 H          6 NME      0.271900
     63 CH3         5.8461  -11.7161    0.0000 CT         6 NME     -0.149000
     64 HH31        4.8186  -11.3523    0.0000 H1         6 NME      0.097600
     65 HH32        6.3598  -11.3523    0.8898 H1         6 NME      0.097600
     66 HH33        6.3598  -11.3523   -0.8898 H1         6 NME      0.097600
     67 HH31        2.0000    1.0000   20.0000 HC         7 ACE      0.112300
     68 CH3         2.0000    2.0900   20.0000 CT         7 ACE     -0.366200
     69 HH32        1.4863    2.4538   20.8898 HC         7 ACE      0.112300
     70 HH33        1.4863    2.4539   19.1102 HC         7 ACE      0.112300
     71 C           3.4274    2.6408   20.0000 C          7 ACE      0.597200
     72 O           4.3906    1.8774   20.0000 O          7 ACE     -0.567900
     73 N           3.5554    3.9696   20.0000 N          8 TYR     -0.415700
     74 H           2.7331    4.5562   20.0000 H          8 TYR      0.271900
     75 CA          4.8533    4.6139   20.0000 CX         8 TYR     -0.001400
     76 HA          5.4076    4.3155   20.8898 H1         8 TYR      0.087600
     77 CB          5.6613    4.2208   18.7679 CT         8 TYR     -0.015200
     78 HB2         5.8085    3.1409   18.7586 HC         8 TYR      0.029500
     79 HB3         5.1233    4.5214   17.8688 HC         8 TYR      0.029500
     80 CG          7.0037    4.9112   18.8050 CA         8 TYR     -0.001100
     81 CD1         7.9264    4.7038   17.7727 CA         8 TYR     -0.190600
     82 HD1         7.6757    4.0440   16.9421 HA         8 TYR      0.169900
     83 CE1         9.1710    5.3439   17.8072 CA         8 TYR     -0.234100
     84 HE1         9.8894    5.1824   17.0035 HA         8 TYR      0.165600
     85 CZ          9.4930    6.1913   18.8740 C          8 TYR      0.322600
     86 OH         10.7021    6.8131   18.9075 OH         8 TYR     -0.557900
     87 HH         11.2545    6.6002   18.1518 HO         8 TYR      0.399200
     88 CE2         8.5704    6.3987   19.9064 CA         8 TYR     -0.234100
     89 HE2         8.8211    7.0586   20.7370 HA         8 TYR      0.165600
     90 CD2         7.3257    5.7587   19.8719 CA         8 TYR     -0.190600
     91 HD2         6.6074    5.9202   20.6756 HA         8 TYR      0.169900
     92 C           4.7127    6.1294   20.0000 C          8 TYR      0.597300
     93 O           3.6006    6.6527   20.0000 O          8 TYR     -0.567900
     94 N           5.8461    6.8349   20.0000 N          9 NME     -0.415700
     95 H           6.7370    6.3592   20.0000 H          9 NME      0.271900
     96 CH3         5.8461    8.2839   20.0000 CT         9 NME     -0.149000
     97 HH31        4.8186    8.6477   20.0000 H1         9 NME      0.097600
     98 HH32        6.3598    8.6477   20.8898 H1         9 NME      0.097600
     99 HH33        6.3598    8.6477   19.1102 H1         9 NME      0.097600
@<TRIPOS>BOND
    1     5     6 1
    2     5     7 1
    3     2     5 1
    4    26    27 1
    5    26    28 1
    6    22    24 1
    7    19    20 1
    8    19    22 1
    9    17    19 1
   10    15    17 1
   11    14    15 1
   12    14    24 1
   13    11    14 1
   14     9    11 1
   15     9    26 1
   16     7     9 1
   17    28    30 1
   18    38    39 1
   19    38    40 1
   20    35    38 1
   21    59    60 1
   22    59    61 1
   23    55    57 1
   24    52    53 1
   25    52    55 1
   26    50    52 1
   27    48    50 1
   28    47    48 1
   29    47    57 1
   30    44    47 1
   31    42    44 1
   32    42    59 1
   33    40    42 1
   34    61    63 1
   35    71    72 1
   36    71    73 1
   37    68    71 1
   38    92    93 1
   39    92    94 1
   40    88    90 1
   41    85    86 1
   42    85    88 1
   43    83    85 1
   44    81    83 1
   45    80    81 1
   46    80    90 1
   47    77    80 1
   48    75    77 1
   49    75    92 1
   50    73    75 1
   51    94    96 1
   52     2     3 1
   53     2     4 1
   54     2     1 1
   55    24    25 1
   56    22    23 1
   57    20    21 1
   58    17    18 1
   59    15    16 1
   60    11    12 1
   61    11    13 1
   62     9    10 1
   63     7     8 1
   64    30    31 1
   65    30    32 1
   66    30    33 1
   67    28    29 1
   68    35    36 1
   69    35    37 1
   70    35    34 1
   71    57    58 1
   72    55    56 1
   73    53    54 1
   74    50    51 1
   75    48    49 1
   76    44    45 1
   77    44    46 1
   78    42    43 1
   79    40    41 1
   80    63    64 1
   81    63    65 1
   82    63    66 1
   83    61    62 1
   84    68    69 1
   85    68    70 1
   86    68    67 1
   87    90    91 1
   88    88    89 1
   89    86    87 1
   90    83    84 1
   91    81    82 1
   92    77    78 1
   93    77    79 1
   94    75    76 1
   95    73    74 1
   96    96    97 1
   97    96    98 1
   98    96    99 1
   99    94    95 1
@<TRIPOS>SUBSTRUCTURE
      1 ACE               1 ****               0 ****  **** 
      2 TYR               7 ****               0 ****  **** 
      3 NME              28 ****               0 ****  **** 
      4 ACE              34 ****               0 ****  **** 
      5 TYR              40 ****               0 ****  **** 
      6 NME              61 ****               0 ****  **** 
      7 ACE              67 ****               0 ****  **** 
      8 TYR              73 ****               0 ****  **** 
      9 NME              94 ****               0 ****  ****