Mercurial > repos > chemteam > gmx_setup

comparison test-data/newbox.pdb @ 14:1d4dd4f908d4 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
author chemteam
date Wed, 29 Sep 2021 07:42:14 +0000
parents 4da9ee404eab
children
comparison
equal deleted inserted replaced
13:2c349b027a01 14:1d4dd4f908d4
31 ATOM 27 CA VAL 2 19.350 22.150 16.520 1.00 0.00 31 ATOM 27 CA VAL 2 19.350 22.150 16.520 1.00 0.00
32 ATOM 28 HA VAL 2 18.620 22.670 16.950 1.00 0.00 32 ATOM 28 HA VAL 2 18.620 22.670 16.950 1.00 0.00
33 ATOM 29 CB VAL 2 18.590 21.180 15.620 1.00 0.00 33 ATOM 29 CB VAL 2 18.590 21.180 15.620 1.00 0.00
34 ATOM 30 HB VAL 2 19.310 20.670 15.150 1.00 0.00 34 ATOM 30 HB VAL 2 19.310 20.670 15.150 1.00 0.00
35 ATOM 31 CG1 VAL 2 17.700 20.230 16.420 1.00 0.00 35 ATOM 31 CG1 VAL 2 17.700 20.230 16.420 1.00 0.00
36 ATOM 32 1HG1 VAL 2 17.220 19.620 15.790 1.00 0.00 36 ATOM 32 HG11 VAL 2 17.220 19.620 15.790 1.00 0.00
37 ATOM 33 2HG1 VAL 2 18.270 19.700 17.040 1.00 0.00 37 ATOM 33 HG12 VAL 2 18.270 19.700 17.040 1.00 0.00
38 ATOM 34 3HG1 VAL 2 17.030 20.760 16.940 1.00 0.00 38 ATOM 34 HG13 VAL 2 17.030 20.760 16.940 1.00 0.00
39 ATOM 35 CG2 VAL 2 17.740 21.860 14.560 1.00 0.00 39 ATOM 35 CG2 VAL 2 17.740 21.860 14.560 1.00 0.00
40 ATOM 36 1HG2 VAL 2 17.280 21.170 14.010 1.00 0.00 40 ATOM 36 HG21 VAL 2 17.280 21.170 14.010 1.00 0.00
41 ATOM 37 2HG2 VAL 2 17.070 22.450 15.000 1.00 0.00 41 ATOM 37 HG22 VAL 2 17.070 22.450 15.000 1.00 0.00
42 ATOM 38 3HG2 VAL 2 18.330 22.420 13.970 1.00 0.00 42 ATOM 38 HG23 VAL 2 18.330 22.420 13.970 1.00 0.00
43 ATOM 39 C VAL 2 20.250 21.460 17.560 1.00 0.00 43 ATOM 39 C VAL 2 20.250 21.460 17.560 1.00 0.00
44 ATOM 40 O VAL 2 21.210 20.760 17.190 1.00 0.00 44 ATOM 40 O VAL 2 21.210 20.760 17.190 1.00 0.00
45 ATOM 41 N PHE 3 19.940 21.700 18.810 1.00 0.00 45 ATOM 41 N PHE 3 19.940 21.700 18.810 1.00 0.00
46 ATOM 42 H PHE 3 19.200 22.340 19.010 1.00 0.00 46 ATOM 42 H PHE 3 19.200 22.340 19.010 1.00 0.00
47 ATOM 43 CA PHE 3 20.640 21.050 19.930 1.00 0.00 47 ATOM 43 CA PHE 3 20.640 21.050 19.930 1.00 0.00
84 ATOM 80 HD2 ARG 5 16.050 14.200 25.500 1.00 0.00 84 ATOM 80 HD2 ARG 5 16.050 14.200 25.500 1.00 0.00
85 ATOM 81 NE ARG 5 17.510 12.900 25.890 1.00 0.00 85 ATOM 81 NE ARG 5 17.510 12.900 25.890 1.00 0.00
86 ATOM 82 HE ARG 5 17.470 12.550 24.960 1.00 0.00 86 ATOM 82 HE ARG 5 17.470 12.550 24.960 1.00 0.00
87 ATOM 83 CZ ARG 5 18.180 12.160 26.750 1.00 0.00 87 ATOM 83 CZ ARG 5 18.180 12.160 26.750 1.00 0.00
88 ATOM 84 NH1 ARG 5 18.290 12.480 28.040 1.00 0.00 88 ATOM 84 NH1 ARG 5 18.290 12.480 28.040 1.00 0.00
89 ATOM 85 1HH1 ARG 5 17.840 13.310 28.380 1.00 0.00 89 ATOM 85 HH11 ARG 5 17.840 13.310 28.380 1.00 0.00
90 ATOM 86 2HH1 ARG 5 18.810 11.900 28.660 1.00 0.00 90 ATOM 86 HH12 ARG 5 18.810 11.900 28.660 1.00 0.00
91 ATOM 87 NH2 ARG 5 18.700 10.990 26.320 1.00 0.00 91 ATOM 87 NH2 ARG 5 18.700 10.990 26.320 1.00 0.00
92 ATOM 88 1HH2 ARG 5 18.560 10.700 25.380 1.00 0.00 92 ATOM 88 HH21 ARG 5 18.560 10.700 25.380 1.00 0.00
93 ATOM 89 2HH2 ARG 5 19.210 10.410 26.950 1.00 0.00 93 ATOM 89 HH22 ARG 5 19.210 10.410 26.950 1.00 0.00
94 ATOM 90 C ARG 5 20.120 16.880 25.290 1.00 0.00 94 ATOM 90 C ARG 5 20.120 16.880 25.290 1.00 0.00
95 ATOM 91 O1 ARG 5 20.120 17.800 26.150 1.00 0.00 95 ATOM 91 O1 ARG 5 20.120 17.800 26.150 1.00 0.00
96 ATOM 92 O2 ARG 5 19.750 16.890 26.600 1.00 0.00 96 ATOM 92 O2 ARG 5 19.750 16.890 26.600 1.00 0.00
97 TER 97 TER
98 ENDMDL 98 ENDMDL