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comparison test-data/frame7.pdb @ 8:861b2487aaea 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 07:41:49 +0000
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7:0fac8e2afc13 8:861b2487aaea
1 REMARK GENERATED BY TRJCONV
2 TITLE TEST in water t= 0.70000 step= 350
3 REMARK THIS IS A SIMULATION BOX
4 CRYST1 40.912 40.912 40.912 90.00 90.00 90.00 P 1 1
5 MODEL 8
6 ATOM 1 N LYS 1 20.430 26.480 14.890 1.00 0.00 N
7 ATOM 2 H1 LYS 1 21.000 27.280 14.660 1.00 0.00 H
8 ATOM 3 H2 LYS 1 19.800 26.230 14.130 1.00 0.00 H
9 ATOM 4 H3 LYS 1 19.780 26.690 15.640 1.00 0.00 H
10 ATOM 5 CA LYS 1 21.140 25.300 15.400 1.00 0.00 C
11 ATOM 6 HA LYS 1 21.560 24.750 14.560 1.00 0.00 H
12 ATOM 7 CB LYS 1 22.170 25.650 16.480 1.00 0.00 C
13 ATOM 8 HB1 LYS 1 22.790 26.470 16.110 1.00 0.00 H
14 ATOM 9 HB2 LYS 1 21.660 26.080 17.340 1.00 0.00 H
15 ATOM 10 CG LYS 1 23.090 24.530 16.960 1.00 0.00 C
16 ATOM 11 HG1 LYS 1 22.450 23.800 17.450 1.00 0.00 H
17 ATOM 12 HG2 LYS 1 23.530 24.000 16.110 1.00 0.00 H
18 ATOM 13 CD LYS 1 24.170 24.930 17.970 1.00 0.00 C
19 ATOM 14 HD1 LYS 1 24.950 25.550 17.520 1.00 0.00 H
20 ATOM 15 HD2 LYS 1 23.650 25.500 18.730 1.00 0.00 H
21 ATOM 16 CE LYS 1 24.790 23.700 18.630 1.00 0.00 C
22 ATOM 17 HE1 LYS 1 24.010 22.970 18.830 1.00 0.00 H
23 ATOM 18 HE2 LYS 1 25.560 23.240 18.000 1.00 0.00 H
24 ATOM 19 NZ LYS 1 25.370 24.050 19.940 1.00 0.00 N
25 ATOM 20 HZ1 LYS 1 25.980 23.300 20.230 1.00 0.00 H
26 ATOM 21 HZ2 LYS 1 25.880 24.910 19.870 1.00 0.00 H
27 ATOM 22 HZ3 LYS 1 24.620 24.150 20.600 1.00 0.00 H
28 ATOM 23 C LYS 1 20.020 24.530 16.080 1.00 0.00 C
29 ATOM 24 O LYS 1 19.190 25.210 16.670 1.00 0.00 O
30 ATOM 25 N VAL 2 20.070 23.200 16.050 1.00 0.00 N
31 ATOM 26 H VAL 2 20.860 22.710 15.640 1.00 0.00 H
32 ATOM 27 CA VAL 2 19.250 22.280 16.810 1.00 0.00 C
33 ATOM 28 HA VAL 2 18.490 22.810 17.380 1.00 0.00 H
34 ATOM 29 CB VAL 2 18.670 21.290 15.800 1.00 0.00 C
35 ATOM 30 HB VAL 2 19.470 20.890 15.170 1.00 0.00 H
36 ATOM 31 CG1 VAL 2 17.930 20.120 16.440 1.00 0.00 C
37 ATOM 32 HG11 VAL 2 17.880 19.250 15.790 1.00 0.00 H
38 ATOM 33 HG12 VAL 2 18.450 19.770 17.330 1.00 0.00 H
39 ATOM 34 HG13 VAL 2 16.900 20.300 16.750 1.00 0.00 H
40 ATOM 35 CG2 VAL 2 17.620 21.940 14.900 1.00 0.00 C
41 ATOM 36 HG21 VAL 2 17.150 21.180 14.270 1.00 0.00 H
42 ATOM 37 HG22 VAL 2 16.820 22.410 15.460 1.00 0.00 H
43 ATOM 38 HG23 VAL 2 18.070 22.690 14.240 1.00 0.00 H
44 ATOM 39 C VAL 2 20.210 21.630 17.800 1.00 0.00 C
45 ATOM 40 O VAL 2 21.370 21.400 17.460 1.00 0.00 O
46 ATOM 41 N PHE 3 19.760 21.420 19.030 1.00 0.00 N
47 ATOM 42 H PHE 3 18.750 21.300 19.050 1.00 0.00 H
48 ATOM 43 CA PHE 3 20.500 20.910 20.170 1.00 0.00 C
49 ATOM 44 HA PHE 3 21.560 20.880 19.900 1.00 0.00 H
50 ATOM 45 CB PHE 3 20.300 21.680 21.470 1.00 0.00 C
51 ATOM 46 HB1 PHE 3 19.330 22.160 21.560 1.00 0.00 H
52 ATOM 47 HB2 PHE 3 20.410 20.990 22.320 1.00 0.00 H
53 ATOM 48 CG PHE 3 21.310 22.780 21.700 1.00 0.00 C
54 ATOM 49 CD1 PHE 3 21.120 23.940 20.940 1.00 0.00 C
55 ATOM 50 HD1 PHE 3 20.240 24.000 20.310 1.00 0.00 H
56 ATOM 51 CD2 PHE 3 22.380 22.720 22.600 1.00 0.00 C
57 ATOM 52 HD2 PHE 3 22.550 21.860 23.230 1.00 0.00 H
58 ATOM 53 CE1 PHE 3 21.890 25.090 21.170 1.00 0.00 C
59 ATOM 54 HE1 PHE 3 21.670 26.000 20.640 1.00 0.00 H
60 ATOM 55 CE2 PHE 3 23.210 23.830 22.790 1.00 0.00 C
61 ATOM 56 HE2 PHE 3 23.990 23.790 23.530 1.00 0.00 H
62 ATOM 57 CZ PHE 3 22.950 25.010 22.090 1.00 0.00 C
63 ATOM 58 HZ PHE 3 23.450 25.920 22.360 1.00 0.00 H
64 ATOM 59 C PHE 3 20.120 19.440 20.290 1.00 0.00 C
65 ATOM 60 O PHE 3 19.090 18.930 19.840 1.00 0.00 O
66 ATOM 61 N GLY 4 20.900 18.680 21.060 1.00 0.00 N
67 ATOM 62 H GLY 4 21.560 19.090 21.710 1.00 0.00 H
68 ATOM 63 CA GLY 4 20.680 17.300 21.460 1.00 0.00 C
69 ATOM 64 HA1 GLY 4 19.840 16.840 20.940 1.00 0.00 H
70 ATOM 65 HA2 GLY 4 21.560 16.710 21.210 1.00 0.00 H
71 ATOM 66 C GLY 4 20.450 17.340 22.960 1.00 0.00 C
72 ATOM 67 O GLY 4 21.000 18.090 23.760 1.00 0.00 O
73 ATOM 68 N ARG 5 19.240 16.900 23.300 1.00 0.00 N
74 ATOM 69 H ARG 5 18.980 16.100 22.740 1.00 0.00 H
75 ATOM 70 CA ARG 5 18.620 16.900 24.610 1.00 0.00 C
76 ATOM 71 HA ARG 5 18.270 17.920 24.790 1.00 0.00 H
77 ATOM 72 CB ARG 5 17.400 16.040 24.290 1.00 0.00 C
78 ATOM 73 HB1 ARG 5 16.840 16.530 23.490 1.00 0.00 H
79 ATOM 74 HB2 ARG 5 17.690 15.100 23.810 1.00 0.00 H
80 ATOM 75 CG ARG 5 16.410 15.710 25.410 1.00 0.00 C
81 ATOM 76 HG1 ARG 5 16.240 16.690 25.850 1.00 0.00 H
82 ATOM 77 HG2 ARG 5 15.560 15.120 25.040 1.00 0.00 H
83 ATOM 78 CD ARG 5 16.930 14.710 26.430 1.00 0.00 C
84 ATOM 79 HD1 ARG 5 17.590 15.260 27.110 1.00 0.00 H
85 ATOM 80 HD2 ARG 5 15.990 14.290 26.780 1.00 0.00 H
86 ATOM 81 NE ARG 5 17.690 13.540 25.980 1.00 0.00 N
87 ATOM 82 HE ARG 5 17.230 13.190 25.150 1.00 0.00 H
88 ATOM 83 CZ ARG 5 18.860 13.110 26.480 1.00 0.00 C
89 ATOM 84 NH1 ARG 5 19.290 13.590 27.650 1.00 0.00 N
90 ATOM 85 HH11 ARG 5 18.960 14.520 27.870 1.00 0.00 H
91 ATOM 86 HH12 ARG 5 20.280 13.620 27.810 1.00 0.00 H
92 ATOM 87 NH2 ARG 5 19.550 12.120 25.890 1.00 0.00 N
93 ATOM 88 HH21 ARG 5 19.090 11.700 25.090 1.00 0.00 H
94 ATOM 89 HH22 ARG 5 20.490 11.840 26.130 1.00 0.00 H
95 ATOM 90 C ARG 5 19.520 16.150 25.580 1.00 0.00 C
96 ATOM 91 O1 ARG 5 19.500 16.540 26.770 1.00 0.00 O
97 ATOM 92 O2 ARG 5 20.150 15.090 25.350 1.00 0.00 O
98 ATOM 93 CL CL 6 12.830 22.520 18.690 1.00 0.00 Cl
99 ATOM 94 CL CL 7 26.880 35.300 23.940 1.00 0.00 Cl
100 TER
101 ENDMDL