view test-data/str_ions.gro @ 10:dd8655665a16 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit c428519a27419b62de0556f5beecc4bb7c187ad0"
author chemteam
date Tue, 30 Nov 2021 15:26:42 +0000
parents bfb65cb551d8
children
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line source

TEST in water
 94
    1LYS      N    1   2.081   2.649   1.487
    1LYS     H1    2   2.157   2.703   1.449
    1LYS     H2    3   2.015   2.629   1.415
    1LYS     H3    4   2.037   2.701   1.560
    1LYS     CA    5   2.134   2.522   1.542
    1LYS     HA    6   2.178   2.470   1.469
    1LYS     CB    7   2.232   2.559   1.654
    1LYS    HB1    8   2.308   2.610   1.615
    1LYS    HB2    9   2.184   2.616   1.721
    1LYS     CG   10   2.290   2.440   1.729
    1LYS    HG1   11   2.221   2.404   1.791
    1LYS    HG2   12   2.315   2.369   1.662
    1LYS     CD   13   2.414   2.480   1.808
    1LYS    HD1   14   2.490   2.498   1.745
    1LYS    HD2   15   2.394   2.562   1.861
    1LYS     CE   16   2.451   2.366   1.901
    1LYS    HE1   17   2.386   2.361   1.977
    1LYS    HE2   18   2.451   2.279   1.852
    1LYS     NZ   19   2.587   2.392   1.955
    1LYS    HZ1   20   2.614   2.318   2.017
    1LYS    HZ2   21   2.653   2.397   1.879
    1LYS    HZ3   22   2.587   2.479   2.005
    1LYS      C   23   2.019   2.441   1.601
    1LYS      O   24   1.940   2.496   1.677
    2VAL      N   25   2.019   2.311   1.581
    2VAL      H   26   2.081   2.275   1.511
    2VAL     CA   27   1.935   2.215   1.652
    2VAL     HA   28   1.862   2.267   1.695
    2VAL     CB   29   1.859   2.118   1.562
    2VAL     HB   30   1.931   2.067   1.515
    2VAL    CG1   31   1.770   2.023   1.642
    2VAL   HG11   32   1.722   1.962   1.579
    2VAL   HG12   33   1.827   1.970   1.704
    2VAL   HG13   34   1.703   2.076   1.694
    2VAL    CG2   35   1.774   2.186   1.456
    2VAL   HG21   36   1.728   2.117   1.401
    2VAL   HG22   37   1.707   2.245   1.500
    2VAL   HG23   38   1.833   2.242   1.397
    2VAL      C   39   2.025   2.146   1.756
    2VAL      O   40   2.121   2.076   1.719
    3PHE      N   41   1.994   2.170   1.881
    3PHE      H   42   1.920   2.234   1.901
    3PHE     CA   43   2.064   2.105   1.993
    3PHE     HA   44   2.160   2.112   1.968
    3PHE     CB   45   2.042   2.178   2.126
    3PHE    HB1   46   1.950   2.217   2.127
    3PHE    HB2   47   2.051   2.113   2.201
    3PHE     CG   48   2.139   2.289   2.147
    3PHE    CD1   49   2.112   2.420   2.105
    3PHE    HD1   50   2.026   2.440   2.058
    3PHE    CD2   51   2.245   2.271   2.238
    3PHE    HD2   52   2.258   2.181   2.280
    3PHE    CE1   53   2.203   2.523   2.128
    3PHE    HE1   54   2.193   2.610   2.081
    3PHE    CE2   55   2.332   2.374   2.269
    3PHE    HE2   56   2.411   2.357   2.328
    3PHE     CZ   57   2.309   2.502   2.218
    3PHE     HZ   58   2.367   2.579   2.246
    3PHE      C   59   2.019   1.959   2.008
    3PHE      O   60   1.897   1.931   1.999
    4GLY      N   61   2.117   1.879   2.052
    4GLY      H   62   2.212   1.910   2.053
    4GLY     CA   63   2.082   1.743   2.098
    4GLY    HA1   64   2.007   1.707   2.042
    4GLY    HA2   65   2.161   1.683   2.091
    4GLY      C   66   2.037   1.757   2.243
    4GLY      O   67   2.075   1.855   2.307
    5ARG      N   68   1.950   1.669   2.288
    5ARG      H   69   1.916   1.599   2.225
    5ARG     CA   70   1.901   1.669   2.426
    5ARG     HA   71   1.843   1.749   2.433
    5ARG     CB   72   1.821   1.541   2.452
    5ARG    HB1   73   1.745   1.537   2.388
    5ARG    HB2   74   1.881   1.462   2.438
    5ARG     CG   75   1.766   1.535   2.593
    5ARG    HG1   76   1.842   1.532   2.658
    5ARG    HG2   77   1.710   1.616   2.610
    5ARG     CD   78   1.683   1.415   2.613
    5ARG    HD1   79   1.649   1.414   2.707
    5ARG    HD2   80   1.605   1.420   2.550
    5ARG     NE   81   1.751   1.290   2.589
    5ARG     HE   82   1.747   1.255   2.496
    5ARG     CZ   83   1.818   1.216   2.675
    5ARG    NH1   84   1.829   1.248   2.804
    5ARG   HH11   85   1.784   1.331   2.838
    5ARG   HH12   86   1.881   1.190   2.866
    5ARG    NH2   87   1.870   1.099   2.632
    5ARG   HH21   88   1.856   1.070   2.538
    5ARG   HH22   89   1.921   1.041   2.695
    5ARG      C   90   2.012   1.688   2.529
    5ARG     O1   91   2.012   1.780   2.615
    5ARG     O2   92   1.975   1.689   2.660
    6CL      CL 6729   0.865   2.210   2.057
    6CL      CL 6730   2.879   3.763   2.615
   4.09123   4.09123   4.09123