diff test-data/processed.gro @ 0:26467f738ed4 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:48:09 +0000
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/processed.gro	Tue Jul 12 12:48:09 2022 +0000
@@ -0,0 +1,95 @@
+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