Mercurial > repos > chemteam > gmx_energy

comparison test-data/minim.gro @ 8:6dbf73a62977 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 07:43:04 +0000
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7:d2f955aea23a 8:6dbf73a62977
1 TEST in water
2 94
3 1LYS N 1 2.079 2.649 1.485
4 1LYS H1 2 2.153 2.706 1.447
5 1LYS H2 3 2.010 2.628 1.414
6 1LYS H3 4 2.032 2.698 1.561
7 1LYS CA 5 2.132 2.525 1.541
8 1LYS HA 6 2.182 2.467 1.463
9 1LYS CB 7 2.233 2.560 1.653
10 1LYS HB1 8 2.315 2.618 1.610
11 1LYS HB2 9 2.185 2.625 1.726
12 1LYS CG 10 2.291 2.440 1.728
13 1LYS HG1 11 2.215 2.399 1.795
14 1LYS HG2 12 2.317 2.360 1.658
15 1LYS CD 13 2.414 2.478 1.808
16 1LYS HD1 14 2.495 2.502 1.739
17 1LYS HD2 15 2.394 2.569 1.866
18 1LYS CE 16 2.455 2.366 1.903
19 1LYS HE1 17 2.383 2.357 1.984
20 1LYS HE2 18 2.455 2.270 1.850
21 1LYS NZ 19 2.589 2.391 1.958
22 1LYS HZ1 20 2.615 2.316 2.021
23 1LYS HZ2 21 2.656 2.396 1.883
24 1LYS HZ3 22 2.589 2.478 2.009
25 1LYS C 23 2.018 2.443 1.600
26 1LYS O 24 1.939 2.502 1.673
27 2VAL N 25 2.015 2.312 1.576
28 2VAL H 26 2.082 2.267 1.515
29 2VAL CA 27 1.931 2.220 1.653
30 2VAL HA 28 1.853 2.273 1.707
31 2VAL CB 29 1.862 2.117 1.561
32 2VAL HB 30 1.938 2.057 1.509
33 2VAL CG1 31 1.772 2.022 1.641
34 2VAL HG11 32 1.718 1.954 1.575
35 2VAL HG12 33 1.829 1.961 1.711
36 2VAL HG13 34 1.698 2.078 1.699
37 2VAL CG2 35 1.776 2.187 1.455
38 2VAL HG21 36 1.724 2.114 1.394
39 2VAL HG22 37 1.701 2.251 1.502
40 2VAL HG23 38 1.836 2.249 1.388
41 2VAL C 39 2.024 2.151 1.754
42 2VAL O 40 2.122 2.086 1.715
43 3PHE N 41 1.997 2.173 1.882
44 3PHE H 42 1.916 2.228 1.905
45 3PHE CA 43 2.067 2.107 1.991
46 3PHE HA 44 2.174 2.107 1.970
47 3PHE CB 45 2.039 2.179 2.125
48 3PHE HB1 46 1.937 2.217 2.130
49 3PHE HB2 47 2.048 2.109 2.208
50 3PHE CG 48 2.136 2.292 2.153
51 3PHE CD1 49 2.113 2.421 2.101
52 3PHE HD1 50 2.023 2.440 2.044
53 3PHE CD2 51 2.247 2.269 2.237
54 3PHE HD2 52 2.262 2.171 2.282
55 3PHE CE1 53 2.203 2.525 2.128
56 3PHE HE1 54 2.186 2.623 2.086
57 3PHE CE2 55 2.335 2.375 2.269
58 3PHE HE2 56 2.416 2.357 2.338
59 3PHE CZ 57 2.312 2.503 2.215
60 3PHE HZ 58 2.375 2.585 2.244
61 3PHE C 59 2.020 1.962 2.005
62 3PHE O 60 1.901 1.933 1.991
63 4GLY N 61 2.113 1.874 2.043
64 4GLY H 62 2.207 1.908 2.060
65 4GLY CA 63 2.079 1.744 2.097
66 4GLY HA1 64 1.999 1.698 2.039
67 4GLY HA2 65 2.167 1.679 2.091
68 4GLY C 66 2.043 1.761 2.245
69 4GLY O 67 2.087 1.860 2.302
70 5ARG N 68 1.960 1.672 2.299
71 5ARG H 69 1.921 1.604 2.236
72 5ARG CA 70 1.906 1.670 2.437
73 5ARG HA 71 1.835 1.752 2.434
74 5ARG CB 72 1.823 1.541 2.455
75 5ARG HB1 73 1.743 1.539 2.379
76 5ARG HB2 74 1.887 1.455 2.435
77 5ARG CG 75 1.758 1.529 2.593
78 5ARG HG1 76 1.830 1.514 2.672
79 5ARG HG2 77 1.704 1.621 2.616
80 5ARG CD 78 1.671 1.408 2.613
81 5ARG HD1 79 1.635 1.411 2.715
82 5ARG HD2 80 1.586 1.415 2.545
83 5ARG NE 81 1.746 1.284 2.587
84 5ARG HE 82 1.746 1.259 2.489
85 5ARG CZ 83 1.815 1.210 2.676
86 5ARG NH1 84 1.827 1.246 2.804
87 5ARG HH11 85 1.789 1.335 2.836
88 5ARG HH12 86 1.882 1.195 2.871
89 5ARG NH2 87 1.871 1.097 2.633
90 5ARG HH21 88 1.861 1.067 2.538
91 5ARG HH22 89 1.925 1.037 2.695
92 5ARG C 90 1.994 1.715 2.560
93 5ARG O1 91 2.032 1.834 2.565
94 5ARG O2 92 2.013 1.637 2.654
95 6CL CL 93 0.867 2.210 2.056
96 7CL CL 94 2.878 3.762 2.614
97 4.09123 4.09123 4.09123