view test-data/processed.gro @ 11:319a28774da9 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit ab7232ec03a3361f808f5a0be0828e0f7fbd376d"
author chemteam
date Mon, 23 Nov 2020 10:45:39 +0000
parents ced8ec975548
children
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line source

TEST
   92
    1LYS      N    1   3.536   2.234  -1.198
    1LYS     H1    2   3.612   2.288  -1.236
    1LYS     H2    3   3.470   2.214  -1.270
    1LYS     H3    4   3.492   2.286  -1.125
    1LYS     CA    5   3.589   2.107  -1.143
    1LYS     HA    6   3.633   2.055  -1.216
    1LYS     CB    7   3.687   2.144  -1.031
    1LYS    HB1    8   3.763   2.195  -1.070
    1LYS    HB2    9   3.639   2.201  -0.964
    1LYS     CG   10   3.745   2.025  -0.956
    1LYS    HG1   11   3.676   1.989  -0.894
    1LYS    HG2   12   3.770   1.954  -1.023
    1LYS     CD   13   3.869   2.065  -0.877
    1LYS    HD1   14   3.945   2.083  -0.940
    1LYS    HD2   15   3.849   2.147  -0.824
    1LYS     CE   16   3.906   1.951  -0.784
    1LYS    HE1   17   3.841   1.946  -0.708
    1LYS    HE2   18   3.906   1.864  -0.833
    1LYS     NZ   19   4.042   1.977  -0.730
    1LYS    HZ1   20   4.069   1.903  -0.668
    1LYS    HZ2   21   4.108   1.982  -0.806
    1LYS    HZ3   22   4.042   2.064  -0.680
    1LYS      C   23   3.474   2.026  -1.084
    1LYS      O   24   3.395   2.081  -1.008
    2VAL      N   25   3.474   1.896  -1.104
    2VAL      H   26   3.536   1.860  -1.174
    2VAL     CA   27   3.390   1.800  -1.033
    2VAL     HA   28   3.317   1.852  -0.990
    2VAL     CB   29   3.314   1.703  -1.123
    2VAL     HB   30   3.386   1.652  -1.170
    2VAL    CG1   31   3.225   1.608  -1.043
    2VAL   HG11   32   3.177   1.547  -1.106
    2VAL   HG12   33   3.282   1.555  -0.981
    2VAL   HG13   34   3.158   1.661  -0.991
    2VAL    CG2   35   3.229   1.771  -1.229
    2VAL   HG21   36   3.183   1.702  -1.284
    2VAL   HG22   37   3.162   1.830  -1.185
    2VAL   HG23   38   3.288   1.827  -1.288
    2VAL      C   39   3.480   1.731  -0.929
    2VAL      O   40   3.576   1.661  -0.966
    3PHE      N   41   3.449   1.755  -0.804
    3PHE      H   42   3.375   1.819  -0.784
    3PHE     CA   43   3.519   1.690  -0.692
    3PHE     HA   44   3.615   1.697  -0.717
    3PHE     CB   45   3.497   1.763  -0.559
    3PHE    HB1   46   3.405   1.802  -0.558
    3PHE    HB2   47   3.506   1.698  -0.484
    3PHE     CG   48   3.594   1.874  -0.538
    3PHE    CD1   49   3.567   2.005  -0.580
    3PHE    HD1   50   3.481   2.025  -0.627
    3PHE    CD2   51   3.700   1.856  -0.447
    3PHE    HD2   52   3.713   1.766  -0.405
    3PHE    CE1   53   3.658   2.108  -0.557
    3PHE    HE1   54   3.648   2.195  -0.604
    3PHE    CE2   55   3.787   1.959  -0.416
    3PHE    HE2   56   3.866   1.942  -0.357
    3PHE     CZ   57   3.764   2.087  -0.467
    3PHE     HZ   58   3.822   2.164  -0.439
    3PHE      C   59   3.474   1.544  -0.677
    3PHE      O   60   3.352   1.516  -0.686
    4GLY      N   61   3.572   1.464  -0.633
    4GLY      H   62   3.667   1.495  -0.632
    4GLY     CA   63   3.537   1.328  -0.587
    4GLY    HA1   64   3.462   1.292  -0.643
    4GLY    HA2   65   3.616   1.268  -0.594
    4GLY      C   66   3.492   1.342  -0.442
    4GLY      O   67   3.530   1.440  -0.378
    5ARG      N   68   3.405   1.254  -0.397
    5ARG      H   69   3.371   1.184  -0.460
    5ARG     CA   70   3.356   1.254  -0.259
    5ARG     HA   71   3.298   1.334  -0.252
    5ARG     CB   72   3.276   1.126  -0.233
    5ARG    HB1   73   3.200   1.122  -0.297
    5ARG    HB2   74   3.336   1.047  -0.247
    5ARG     CG   75   3.221   1.120  -0.092
    5ARG    HG1   76   3.297   1.117  -0.027
    5ARG    HG2   77   3.165   1.201  -0.075
    5ARG     CD   78   3.138   1.000  -0.072
    5ARG    HD1   79   3.104   0.999   0.022
    5ARG    HD2   80   3.060   1.005  -0.135
    5ARG     NE   81   3.206   0.875  -0.096
    5ARG     HE   82   3.202   0.840  -0.189
    5ARG     CZ   83   3.273   0.801  -0.010
    5ARG    NH1   84   3.284   0.833   0.119
    5ARG   HH11   85   3.239   0.916   0.153
    5ARG   HH12   86   3.336   0.775   0.181
    5ARG    NH2   87   3.325   0.684  -0.053
    5ARG   HH21   88   3.311   0.655  -0.147
    5ARG   HH22   89   3.376   0.626   0.010
    5ARG      C   90   3.467   1.273  -0.156
    5ARG     O1   91   3.467   1.365  -0.070
    5ARG     O2   92   3.430   1.274  -0.025
   5.90620   6.84510   3.05170