Mercurial > repos > chemteam > gmx_sim
diff test-data/newbox.pdb @ 13:da8753545526 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
| author | chemteam |
|---|---|
| date | Wed, 29 Sep 2021 07:40:59 +0000 |
| parents | a97dcfc23b4b |
| children |
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--- a/test-data/newbox.pdb Thu Aug 19 15:42:54 2021 +0000 +++ b/test-data/newbox.pdb Wed Sep 29 07:40:59 2021 +0000 @@ -33,13 +33,13 @@ ATOM 29 CB VAL 2 18.590 21.180 15.620 1.00 0.00 ATOM 30 HB VAL 2 19.310 20.670 15.150 1.00 0.00 ATOM 31 CG1 VAL 2 17.700 20.230 16.420 1.00 0.00 -ATOM 32 1HG1 VAL 2 17.220 19.620 15.790 1.00 0.00 -ATOM 33 2HG1 VAL 2 18.270 19.700 17.040 1.00 0.00 -ATOM 34 3HG1 VAL 2 17.030 20.760 16.940 1.00 0.00 +ATOM 32 HG11 VAL 2 17.220 19.620 15.790 1.00 0.00 +ATOM 33 HG12 VAL 2 18.270 19.700 17.040 1.00 0.00 +ATOM 34 HG13 VAL 2 17.030 20.760 16.940 1.00 0.00 ATOM 35 CG2 VAL 2 17.740 21.860 14.560 1.00 0.00 -ATOM 36 1HG2 VAL 2 17.280 21.170 14.010 1.00 0.00 -ATOM 37 2HG2 VAL 2 17.070 22.450 15.000 1.00 0.00 -ATOM 38 3HG2 VAL 2 18.330 22.420 13.970 1.00 0.00 +ATOM 36 HG21 VAL 2 17.280 21.170 14.010 1.00 0.00 +ATOM 37 HG22 VAL 2 17.070 22.450 15.000 1.00 0.00 +ATOM 38 HG23 VAL 2 18.330 22.420 13.970 1.00 0.00 ATOM 39 C VAL 2 20.250 21.460 17.560 1.00 0.00 ATOM 40 O VAL 2 21.210 20.760 17.190 1.00 0.00 ATOM 41 N PHE 3 19.940 21.700 18.810 1.00 0.00 @@ -86,11 +86,11 @@ ATOM 82 HE ARG 5 17.470 12.550 24.960 1.00 0.00 ATOM 83 CZ ARG 5 18.180 12.160 26.750 1.00 0.00 ATOM 84 NH1 ARG 5 18.290 12.480 28.040 1.00 0.00 -ATOM 85 1HH1 ARG 5 17.840 13.310 28.380 1.00 0.00 -ATOM 86 2HH1 ARG 5 18.810 11.900 28.660 1.00 0.00 +ATOM 85 HH11 ARG 5 17.840 13.310 28.380 1.00 0.00 +ATOM 86 HH12 ARG 5 18.810 11.900 28.660 1.00 0.00 ATOM 87 NH2 ARG 5 18.700 10.990 26.320 1.00 0.00 -ATOM 88 1HH2 ARG 5 18.560 10.700 25.380 1.00 0.00 -ATOM 89 2HH2 ARG 5 19.210 10.410 26.950 1.00 0.00 +ATOM 88 HH21 ARG 5 18.560 10.700 25.380 1.00 0.00 +ATOM 89 HH22 ARG 5 19.210 10.410 26.950 1.00 0.00 ATOM 90 C ARG 5 20.120 16.880 25.290 1.00 0.00 ATOM 91 O1 ARG 5 20.120 17.800 26.150 1.00 0.00 ATOM 92 O2 ARG 5 19.750 16.890 26.600 1.00 0.00