Mercurial > repos > chemteam > gmx_em
view test-data/str_ions.gro @ 15:59c662ca4211 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit bf18581ac3de6b65bdc0a988e6f844cea6e77975"
| author | chemteam |
|---|---|
| date | Wed, 27 Oct 2021 07:59:52 +0000 |
| parents | 55918daa5651 |
| children |
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TEST in water 94 1LYS N 1 2.081 2.649 1.487 1LYS H1 2 2.157 2.703 1.449 1LYS H2 3 2.015 2.629 1.415 1LYS H3 4 2.037 2.701 1.560 1LYS CA 5 2.134 2.522 1.542 1LYS HA 6 2.178 2.470 1.469 1LYS CB 7 2.232 2.559 1.654 1LYS HB1 8 2.308 2.610 1.615 1LYS HB2 9 2.184 2.616 1.721 1LYS CG 10 2.290 2.440 1.729 1LYS HG1 11 2.221 2.404 1.791 1LYS HG2 12 2.315 2.369 1.662 1LYS CD 13 2.414 2.480 1.808 1LYS HD1 14 2.490 2.498 1.745 1LYS HD2 15 2.394 2.562 1.861 1LYS CE 16 2.451 2.366 1.901 1LYS HE1 17 2.386 2.361 1.977 1LYS HE2 18 2.451 2.279 1.852 1LYS NZ 19 2.587 2.392 1.955 1LYS HZ1 20 2.614 2.318 2.017 1LYS HZ2 21 2.653 2.397 1.879 1LYS HZ3 22 2.587 2.479 2.005 1LYS C 23 2.019 2.441 1.601 1LYS O 24 1.940 2.496 1.677 2VAL N 25 2.019 2.311 1.581 2VAL H 26 2.081 2.275 1.511 2VAL CA 27 1.935 2.215 1.652 2VAL HA 28 1.862 2.267 1.695 2VAL CB 29 1.859 2.118 1.562 2VAL HB 30 1.931 2.067 1.515 2VAL CG1 31 1.770 2.023 1.642 2VAL HG11 32 1.722 1.962 1.579 2VAL HG12 33 1.827 1.970 1.704 2VAL HG13 34 1.703 2.076 1.694 2VAL CG2 35 1.774 2.186 1.456 2VAL HG21 36 1.728 2.117 1.401 2VAL HG22 37 1.707 2.245 1.500 2VAL HG23 38 1.833 2.242 1.397 2VAL C 39 2.025 2.146 1.756 2VAL O 40 2.121 2.076 1.719 3PHE N 41 1.994 2.170 1.881 3PHE H 42 1.920 2.234 1.901 3PHE CA 43 2.064 2.105 1.993 3PHE HA 44 2.160 2.112 1.968 3PHE CB 45 2.042 2.178 2.126 3PHE HB1 46 1.950 2.217 2.127 3PHE HB2 47 2.051 2.113 2.201 3PHE CG 48 2.139 2.289 2.147 3PHE CD1 49 2.112 2.420 2.105 3PHE HD1 50 2.026 2.440 2.058 3PHE CD2 51 2.245 2.271 2.238 3PHE HD2 52 2.258 2.181 2.280 3PHE CE1 53 2.203 2.523 2.128 3PHE HE1 54 2.193 2.610 2.081 3PHE CE2 55 2.332 2.374 2.269 3PHE HE2 56 2.411 2.357 2.328 3PHE CZ 57 2.309 2.502 2.218 3PHE HZ 58 2.367 2.579 2.246 3PHE C 59 2.019 1.959 2.008 3PHE O 60 1.897 1.931 1.999 4GLY N 61 2.117 1.879 2.052 4GLY H 62 2.212 1.910 2.053 4GLY CA 63 2.082 1.743 2.098 4GLY HA1 64 2.007 1.707 2.042 4GLY HA2 65 2.161 1.683 2.091 4GLY C 66 2.037 1.757 2.243 4GLY O 67 2.075 1.855 2.307 5ARG N 68 1.950 1.669 2.288 5ARG H 69 1.916 1.599 2.225 5ARG CA 70 1.901 1.669 2.426 5ARG HA 71 1.843 1.749 2.433 5ARG CB 72 1.821 1.541 2.452 5ARG HB1 73 1.745 1.537 2.388 5ARG HB2 74 1.881 1.462 2.438 5ARG CG 75 1.766 1.535 2.593 5ARG HG1 76 1.842 1.532 2.658 5ARG HG2 77 1.710 1.616 2.610 5ARG CD 78 1.683 1.415 2.613 5ARG HD1 79 1.649 1.414 2.707 5ARG HD2 80 1.605 1.420 2.550 5ARG NE 81 1.751 1.290 2.589 5ARG HE 82 1.747 1.255 2.496 5ARG CZ 83 1.818 1.216 2.675 5ARG NH1 84 1.829 1.248 2.804 5ARG HH11 85 1.784 1.331 2.838 5ARG HH12 86 1.881 1.190 2.866 5ARG NH2 87 1.870 1.099 2.632 5ARG HH21 88 1.856 1.070 2.538 5ARG HH22 89 1.921 1.041 2.695 5ARG C 90 2.012 1.688 2.529 5ARG O1 91 2.012 1.780 2.615 5ARG O2 92 1.975 1.689 2.660 6CL CL 6729 0.865 2.210 2.057 6CL CL 6730 2.879 3.763 2.615 4.09123 4.09123 4.09123