Mercurial > repos > chemteam > gmx_setup

comparison test-data/str_ions.gro @ 12:4da9ee404eab 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 13:03:07 -0400
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comparison
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11:8b2553f4f114 12:4da9ee404eab
1 TEST in water
2 94
3 1LYS N 1 2.081 2.649 1.487
4 1LYS H1 2 2.157 2.703 1.449
5 1LYS H2 3 2.015 2.629 1.415
6 1LYS H3 4 2.037 2.701 1.560
7 1LYS CA 5 2.134 2.522 1.542
8 1LYS HA 6 2.178 2.470 1.469
9 1LYS CB 7 2.232 2.559 1.654
10 1LYS HB1 8 2.308 2.610 1.615
11 1LYS HB2 9 2.184 2.616 1.721
12 1LYS CG 10 2.290 2.440 1.729
13 1LYS HG1 11 2.221 2.404 1.791
14 1LYS HG2 12 2.315 2.369 1.662
15 1LYS CD 13 2.414 2.480 1.808
16 1LYS HD1 14 2.490 2.498 1.745
17 1LYS HD2 15 2.394 2.562 1.861
18 1LYS CE 16 2.451 2.366 1.901
19 1LYS HE1 17 2.386 2.361 1.977
20 1LYS HE2 18 2.451 2.279 1.852
21 1LYS NZ 19 2.587 2.392 1.955
22 1LYS HZ1 20 2.614 2.318 2.017
23 1LYS HZ2 21 2.653 2.397 1.879
24 1LYS HZ3 22 2.587 2.479 2.005
25 1LYS C 23 2.019 2.441 1.601
26 1LYS O 24 1.940 2.496 1.677
27 2VAL N 25 2.019 2.311 1.581
28 2VAL H 26 2.081 2.275 1.511
29 2VAL CA 27 1.935 2.215 1.652
30 2VAL HA 28 1.862 2.267 1.695
31 2VAL CB 29 1.859 2.118 1.562
32 2VAL HB 30 1.931 2.067 1.515
33 2VAL CG1 31 1.770 2.023 1.642
34 2VAL HG11 32 1.722 1.962 1.579
35 2VAL HG12 33 1.827 1.970 1.704
36 2VAL HG13 34 1.703 2.076 1.694
37 2VAL CG2 35 1.774 2.186 1.456
38 2VAL HG21 36 1.728 2.117 1.401
39 2VAL HG22 37 1.707 2.245 1.500
40 2VAL HG23 38 1.833 2.242 1.397
41 2VAL C 39 2.025 2.146 1.756
42 2VAL O 40 2.121 2.076 1.719
43 3PHE N 41 1.994 2.170 1.881
44 3PHE H 42 1.920 2.234 1.901
45 3PHE CA 43 2.064 2.105 1.993
46 3PHE HA 44 2.160 2.112 1.968
47 3PHE CB 45 2.042 2.178 2.126
48 3PHE HB1 46 1.950 2.217 2.127
49 3PHE HB2 47 2.051 2.113 2.201
50 3PHE CG 48 2.139 2.289 2.147
51 3PHE CD1 49 2.112 2.420 2.105
52 3PHE HD1 50 2.026 2.440 2.058
53 3PHE CD2 51 2.245 2.271 2.238
54 3PHE HD2 52 2.258 2.181 2.280
55 3PHE CE1 53 2.203 2.523 2.128
56 3PHE HE1 54 2.193 2.610 2.081
57 3PHE CE2 55 2.332 2.374 2.269
58 3PHE HE2 56 2.411 2.357 2.328
59 3PHE CZ 57 2.309 2.502 2.218
60 3PHE HZ 58 2.367 2.579 2.246
61 3PHE C 59 2.019 1.959 2.008
62 3PHE O 60 1.897 1.931 1.999
63 4GLY N 61 2.117 1.879 2.052
64 4GLY H 62 2.212 1.910 2.053
65 4GLY CA 63 2.082 1.743 2.098
66 4GLY HA1 64 2.007 1.707 2.042
67 4GLY HA2 65 2.161 1.683 2.091
68 4GLY C 66 2.037 1.757 2.243
69 4GLY O 67 2.075 1.855 2.307
70 5ARG N 68 1.950 1.669 2.288
71 5ARG H 69 1.916 1.599 2.225
72 5ARG CA 70 1.901 1.669 2.426
73 5ARG HA 71 1.843 1.749 2.433
74 5ARG CB 72 1.821 1.541 2.452
75 5ARG HB1 73 1.745 1.537 2.388
76 5ARG HB2 74 1.881 1.462 2.438
77 5ARG CG 75 1.766 1.535 2.593
78 5ARG HG1 76 1.842 1.532 2.658
79 5ARG HG2 77 1.710 1.616 2.610
80 5ARG CD 78 1.683 1.415 2.613
81 5ARG HD1 79 1.649 1.414 2.707
82 5ARG HD2 80 1.605 1.420 2.550
83 5ARG NE 81 1.751 1.290 2.589
84 5ARG HE 82 1.747 1.255 2.496
85 5ARG CZ 83 1.818 1.216 2.675
86 5ARG NH1 84 1.829 1.248 2.804
87 5ARG HH11 85 1.784 1.331 2.838
88 5ARG HH12 86 1.881 1.190 2.866
89 5ARG NH2 87 1.870 1.099 2.632
90 5ARG HH21 88 1.856 1.070 2.538
91 5ARG HH22 89 1.921 1.041 2.695
92 5ARG C 90 2.012 1.688 2.529
93 5ARG O1 91 2.012 1.780 2.615
94 5ARG O2 92 1.975 1.689 2.660
95 6CL CL 6729 0.865 2.210 2.057
96 6CL CL 6730 2.879 3.763 2.615
97 4.09123 4.09123 4.09123