Mercurial > repos > chemteam > gmx_energy
view test-data/newbox.pdb @ 14:593c63b5aff8 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
| author | chemteam |
|---|---|
| date | Tue, 22 Mar 2022 17:42:04 +0000 |
| parents | 6dbf73a62977 |
| children |
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TITLE TEST REMARK THIS IS A SIMULATION BOX CRYST1 40.912 40.912 40.912 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 N LYS 1 20.810 26.490 14.870 1.00 0.00 ATOM 2 H1 LYS 1 21.570 27.030 14.490 1.00 0.00 ATOM 3 H2 LYS 1 20.150 26.290 14.150 1.00 0.00 ATOM 4 H3 LYS 1 20.370 27.010 15.600 1.00 0.00 ATOM 5 CA LYS 1 21.340 25.220 15.420 1.00 0.00 ATOM 6 HA LYS 1 21.780 24.700 14.690 1.00 0.00 ATOM 7 CB LYS 1 22.320 25.590 16.540 1.00 0.00 ATOM 8 HB1 LYS 1 23.080 26.100 16.150 1.00 0.00 ATOM 9 HB2 LYS 1 21.840 26.160 17.210 1.00 0.00 ATOM 10 CG LYS 1 22.900 24.400 17.290 1.00 0.00 ATOM 11 HG1 LYS 1 22.210 24.040 17.910 1.00 0.00 ATOM 12 HG2 LYS 1 23.150 23.690 16.620 1.00 0.00 ATOM 13 CD LYS 1 24.140 24.800 18.080 1.00 0.00 ATOM 14 HD1 LYS 1 24.900 24.980 17.450 1.00 0.00 ATOM 15 HD2 LYS 1 23.940 25.620 18.610 1.00 0.00 ATOM 16 CE LYS 1 24.510 23.660 19.010 1.00 0.00 ATOM 17 HE1 LYS 1 23.860 23.610 19.770 1.00 0.00 ATOM 18 HE2 LYS 1 24.510 22.790 18.520 1.00 0.00 ATOM 19 NZ LYS 1 25.870 23.920 19.550 1.00 0.00 ATOM 20 HZ1 LYS 1 26.140 23.180 20.170 1.00 0.00 ATOM 21 HZ2 LYS 1 26.530 23.970 18.790 1.00 0.00 ATOM 22 HZ3 LYS 1 25.870 24.790 20.050 1.00 0.00 ATOM 23 C LYS 1 20.190 24.410 16.010 1.00 0.00 ATOM 24 O LYS 1 19.400 24.960 16.770 1.00 0.00 ATOM 25 N VAL 2 20.190 23.110 15.810 1.00 0.00 ATOM 26 H VAL 2 20.810 22.750 15.110 1.00 0.00 ATOM 27 CA VAL 2 19.350 22.150 16.520 1.00 0.00 ATOM 28 HA VAL 2 18.620 22.670 16.950 1.00 0.00 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 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 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 ATOM 42 H PHE 3 19.200 22.340 19.010 1.00 0.00 ATOM 43 CA PHE 3 20.640 21.050 19.930 1.00 0.00 ATOM 44 HA PHE 3 21.600 21.120 19.680 1.00 0.00 ATOM 45 CB PHE 3 20.420 21.780 21.260 1.00 0.00 ATOM 46 HB1 PHE 3 19.500 22.170 21.270 1.00 0.00 ATOM 47 HB2 PHE 3 20.510 21.130 22.010 1.00 0.00 ATOM 48 CG PHE 3 21.390 22.890 21.470 1.00 0.00 ATOM 49 CD1 PHE 3 21.120 24.200 21.050 1.00 0.00 ATOM 50 HD1 PHE 3 20.260 24.400 20.580 1.00 0.00 ATOM 51 CD2 PHE 3 22.450 22.710 22.380 1.00 0.00 ATOM 52 HD2 PHE 3 22.580 21.810 22.800 1.00 0.00 ATOM 53 CE1 PHE 3 22.030 25.230 21.280 1.00 0.00 ATOM 54 HE1 PHE 3 21.930 26.100 20.810 1.00 0.00 ATOM 55 CE2 PHE 3 23.320 23.740 22.690 1.00 0.00 ATOM 56 HE2 PHE 3 24.110 23.570 23.280 1.00 0.00 ATOM 57 CZ PHE 3 23.090 25.020 22.180 1.00 0.00 ATOM 58 HZ PHE 3 23.670 25.790 22.460 1.00 0.00 ATOM 59 C PHE 3 20.190 19.590 20.080 1.00 0.00 ATOM 60 O PHE 3 18.970 19.310 19.990 1.00 0.00 ATOM 61 N GLY 4 21.170 18.790 20.520 1.00 0.00 ATOM 62 H GLY 4 22.120 19.100 20.530 1.00 0.00 ATOM 63 CA GLY 4 20.820 17.430 20.980 1.00 0.00 ATOM 64 HA1 GLY 4 20.070 17.070 20.420 1.00 0.00 ATOM 65 HA2 GLY 4 21.610 16.830 20.910 1.00 0.00 ATOM 66 C GLY 4 20.370 17.570 22.430 1.00 0.00 ATOM 67 O GLY 4 20.750 18.550 23.070 1.00 0.00 ATOM 68 N ARG 5 19.500 16.690 22.880 1.00 0.00 ATOM 69 H ARG 5 19.160 15.990 22.250 1.00 0.00 ATOM 70 CA ARG 5 19.010 16.690 24.260 1.00 0.00 ATOM 71 HA ARG 5 18.430 17.490 24.330 1.00 0.00 ATOM 72 CB ARG 5 18.210 15.410 24.520 1.00 0.00 ATOM 73 HB1 ARG 5 17.450 15.370 23.880 1.00 0.00 ATOM 74 HB2 ARG 5 18.810 14.620 24.380 1.00 0.00 ATOM 75 CG ARG 5 17.660 15.350 25.930 1.00 0.00 ATOM 76 HG1 ARG 5 18.420 15.320 26.580 1.00 0.00 ATOM 77 HG2 ARG 5 17.100 16.160 26.100 1.00 0.00 ATOM 78 CD ARG 5 16.830 14.150 26.130 1.00 0.00 ATOM 79 HD1 ARG 5 16.490 14.140 27.070 1.00 0.00 ATOM 80 HD2 ARG 5 16.050 14.200 25.500 1.00 0.00 ATOM 81 NE ARG 5 17.510 12.900 25.890 1.00 0.00 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 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 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 TER ENDMDL