Mercurial > repos > chemteam > gmx_solvate

comparison test-data/init.pdb @ 11:27ea4e1a3f95 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 12:57:49 -0400
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10:dc2400b6361d 11:27ea4e1a3f95
1 TITLE TEST
2 REMARK THIS IS A SIMULATION BOX
3 CRYST1 59.062 68.451 30.517 90.00 90.00 90.00 P 1 1
4 MODEL 1
5 ATOM 1 N LYS 1 35.360 22.340 -11.980 1.00 0.00
6 ATOM 2 H1 LYS 1 36.120 22.880 -12.360 1.00 0.00
7 ATOM 3 H2 LYS 1 34.700 22.140 -12.700 1.00 0.00
8 ATOM 4 H3 LYS 1 34.920 22.860 -11.250 1.00 0.00
9 ATOM 5 CA LYS 1 35.890 21.070 -11.430 1.00 0.00
10 ATOM 6 HA LYS 1 36.330 20.550 -12.160 1.00 0.00
11 ATOM 7 CB LYS 1 36.870 21.440 -10.310 1.00 0.00
12 ATOM 8 HB1 LYS 1 37.630 21.950 -10.700 1.00 0.00
13 ATOM 9 HB2 LYS 1 36.390 22.010 -9.640 1.00 0.00
14 ATOM 10 CG LYS 1 37.450 20.250 -9.560 1.00 0.00
15 ATOM 11 HG1 LYS 1 36.760 19.890 -8.940 1.00 0.00
16 ATOM 12 HG2 LYS 1 37.700 19.540 -10.230 1.00 0.00
17 ATOM 13 CD LYS 1 38.690 20.650 -8.770 1.00 0.00
18 ATOM 14 HD1 LYS 1 39.450 20.830 -9.400 1.00 0.00
19 ATOM 15 HD2 LYS 1 38.490 21.470 -8.240 1.00 0.00
20 ATOM 16 CE LYS 1 39.060 19.510 -7.840 1.00 0.00
21 ATOM 17 HE1 LYS 1 38.410 19.460 -7.080 1.00 0.00
22 ATOM 18 HE2 LYS 1 39.060 18.640 -8.330 1.00 0.00
23 ATOM 19 NZ LYS 1 40.420 19.770 -7.300 1.00 0.00
24 ATOM 20 HZ1 LYS 1 40.690 19.030 -6.680 1.00 0.00
25 ATOM 21 HZ2 LYS 1 41.080 19.820 -8.060 1.00 0.00
26 ATOM 22 HZ3 LYS 1 40.420 20.640 -6.800 1.00 0.00
27 ATOM 23 C LYS 1 34.740 20.260 -10.840 1.00 0.00
28 ATOM 24 O LYS 1 33.950 20.810 -10.080 1.00 0.00
29 ATOM 25 N VAL 2 34.740 18.960 -11.040 1.00 0.00
30 ATOM 26 H VAL 2 35.360 18.600 -11.740 1.00 0.00
31 ATOM 27 CA VAL 2 33.900 18.000 -10.330 1.00 0.00
32 ATOM 28 HA VAL 2 33.170 18.520 -9.900 1.00 0.00
33 ATOM 29 CB VAL 2 33.140 17.030 -11.230 1.00 0.00
34 ATOM 30 HB VAL 2 33.860 16.520 -11.700 1.00 0.00
35 ATOM 31 CG1 VAL 2 32.250 16.080 -10.430 1.00 0.00
36 ATOM 32 1HG1 VAL 2 31.770 15.470 -11.060 1.00 0.00
37 ATOM 33 2HG1 VAL 2 32.820 15.550 -9.810 1.00 0.00
38 ATOM 34 3HG1 VAL 2 31.580 16.610 -9.910 1.00 0.00
39 ATOM 35 CG2 VAL 2 32.290 17.710 -12.290 1.00 0.00
40 ATOM 36 1HG2 VAL 2 31.830 17.020 -12.840 1.00 0.00
41 ATOM 37 2HG2 VAL 2 31.620 18.300 -11.850 1.00 0.00
42 ATOM 38 3HG2 VAL 2 32.880 18.270 -12.880 1.00 0.00
43 ATOM 39 C VAL 2 34.800 17.310 -9.290 1.00 0.00
44 ATOM 40 O VAL 2 35.760 16.610 -9.660 1.00 0.00
45 ATOM 41 N PHE 3 34.490 17.550 -8.040 1.00 0.00
46 ATOM 42 H PHE 3 33.750 18.190 -7.840 1.00 0.00
47 ATOM 43 CA PHE 3 35.190 16.900 -6.920 1.00 0.00
48 ATOM 44 HA PHE 3 36.150 16.970 -7.170 1.00 0.00
49 ATOM 45 CB PHE 3 34.970 17.630 -5.590 1.00 0.00
50 ATOM 46 HB1 PHE 3 34.050 18.020 -5.580 1.00 0.00
51 ATOM 47 HB2 PHE 3 35.060 16.980 -4.840 1.00 0.00
52 ATOM 48 CG PHE 3 35.940 18.740 -5.380 1.00 0.00
53 ATOM 49 CD1 PHE 3 35.670 20.050 -5.800 1.00 0.00
54 ATOM 50 HD1 PHE 3 34.810 20.250 -6.270 1.00 0.00
55 ATOM 51 CD2 PHE 3 37.000 18.560 -4.470 1.00 0.00
56 ATOM 52 HD2 PHE 3 37.130 17.660 -4.050 1.00 0.00
57 ATOM 53 CE1 PHE 3 36.580 21.080 -5.570 1.00 0.00
58 ATOM 54 HE1 PHE 3 36.480 21.950 -6.040 1.00 0.00
59 ATOM 55 CE2 PHE 3 37.870 19.590 -4.160 1.00 0.00
60 ATOM 56 HE2 PHE 3 38.660 19.420 -3.570 1.00 0.00
61 ATOM 57 CZ PHE 3 37.640 20.870 -4.670 1.00 0.00
62 ATOM 58 HZ PHE 3 38.220 21.640 -4.390 1.00 0.00
63 ATOM 59 C PHE 3 34.740 15.440 -6.770 1.00 0.00
64 ATOM 60 O PHE 3 33.520 15.160 -6.860 1.00 0.00
65 ATOM 61 N GLY 4 35.720 14.640 -6.330 1.00 0.00
66 ATOM 62 H GLY 4 36.670 14.950 -6.320 1.00 0.00
67 ATOM 63 CA GLY 4 35.370 13.280 -5.870 1.00 0.00
68 ATOM 64 HA1 GLY 4 34.620 12.920 -6.430 1.00 0.00
69 ATOM 65 HA2 GLY 4 36.160 12.680 -5.940 1.00 0.00
70 ATOM 66 C GLY 4 34.920 13.420 -4.420 1.00 0.00
71 ATOM 67 O GLY 4 35.300 14.400 -3.780 1.00 0.00
72 ATOM 68 N ARG 5 34.050 12.540 -3.970 1.00 0.00
73 ATOM 69 H ARG 5 33.710 11.840 -4.600 1.00 0.00
74 ATOM 70 CA ARG 5 33.560 12.540 -2.590 1.00 0.00
75 ATOM 71 HA ARG 5 32.980 13.340 -2.520 1.00 0.00
76 ATOM 72 CB ARG 5 32.760 11.260 -2.330 1.00 0.00
77 ATOM 73 HB1 ARG 5 32.000 11.220 -2.970 1.00 0.00
78 ATOM 74 HB2 ARG 5 33.360 10.470 -2.470 1.00 0.00
79 ATOM 75 CG ARG 5 32.210 11.200 -0.920 1.00 0.00
80 ATOM 76 HG1 ARG 5 32.970 11.170 -0.270 1.00 0.00
81 ATOM 77 HG2 ARG 5 31.650 12.010 -0.750 1.00 0.00
82 ATOM 78 CD ARG 5 31.380 10.000 -0.720 1.00 0.00
83 ATOM 79 HD1 ARG 5 31.040 9.990 0.220 1.00 0.00
84 ATOM 80 HD2 ARG 5 30.600 10.050 -1.350 1.00 0.00
85 ATOM 81 NE ARG 5 32.060 8.750 -0.960 1.00 0.00
86 ATOM 82 HE ARG 5 32.020 8.400 -1.890 1.00 0.00
87 ATOM 83 CZ ARG 5 32.730 8.010 -0.100 1.00 0.00
88 ATOM 84 NH1 ARG 5 32.840 8.330 1.190 1.00 0.00
89 ATOM 85 1HH1 ARG 5 32.390 9.160 1.530 1.00 0.00
90 ATOM 86 2HH1 ARG 5 33.360 7.750 1.810 1.00 0.00
91 ATOM 87 NH2 ARG 5 33.250 6.840 -0.530 1.00 0.00
92 ATOM 88 1HH2 ARG 5 33.110 6.550 -1.470 1.00 0.00
93 ATOM 89 2HH2 ARG 5 33.760 6.260 0.100 1.00 0.00
94 ATOM 90 C ARG 5 34.670 12.730 -1.560 1.00 0.00
95 ATOM 91 O ARG 5 34.670 13.650 -0.700 1.00 0.00
96 TER
97 ENDMDL