Mercurial > repos > chemteam > gmx_energy
view test-data/minim.gro @ 14:593c63b5aff8 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
| author | chemteam |
|---|---|
| date | Tue, 22 Mar 2022 17:42:04 +0000 |
| parents | 6dbf73a62977 |
| children |
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TEST in water 94 1LYS N 1 2.079 2.649 1.485 1LYS H1 2 2.153 2.706 1.447 1LYS H2 3 2.010 2.628 1.414 1LYS H3 4 2.032 2.698 1.561 1LYS CA 5 2.132 2.525 1.541 1LYS HA 6 2.182 2.467 1.463 1LYS CB 7 2.233 2.560 1.653 1LYS HB1 8 2.315 2.618 1.610 1LYS HB2 9 2.185 2.625 1.726 1LYS CG 10 2.291 2.440 1.728 1LYS HG1 11 2.215 2.399 1.795 1LYS HG2 12 2.317 2.360 1.658 1LYS CD 13 2.414 2.478 1.808 1LYS HD1 14 2.495 2.502 1.739 1LYS HD2 15 2.394 2.569 1.866 1LYS CE 16 2.455 2.366 1.903 1LYS HE1 17 2.383 2.357 1.984 1LYS HE2 18 2.455 2.270 1.850 1LYS NZ 19 2.589 2.391 1.958 1LYS HZ1 20 2.615 2.316 2.021 1LYS HZ2 21 2.656 2.396 1.883 1LYS HZ3 22 2.589 2.478 2.009 1LYS C 23 2.018 2.443 1.600 1LYS O 24 1.939 2.502 1.673 2VAL N 25 2.015 2.312 1.576 2VAL H 26 2.082 2.267 1.515 2VAL CA 27 1.931 2.220 1.653 2VAL HA 28 1.853 2.273 1.707 2VAL CB 29 1.862 2.117 1.561 2VAL HB 30 1.938 2.057 1.509 2VAL CG1 31 1.772 2.022 1.641 2VAL HG11 32 1.718 1.954 1.575 2VAL HG12 33 1.829 1.961 1.711 2VAL HG13 34 1.698 2.078 1.699 2VAL CG2 35 1.776 2.187 1.455 2VAL HG21 36 1.724 2.114 1.394 2VAL HG22 37 1.701 2.251 1.502 2VAL HG23 38 1.836 2.249 1.388 2VAL C 39 2.024 2.151 1.754 2VAL O 40 2.122 2.086 1.715 3PHE N 41 1.997 2.173 1.882 3PHE H 42 1.916 2.228 1.905 3PHE CA 43 2.067 2.107 1.991 3PHE HA 44 2.174 2.107 1.970 3PHE CB 45 2.039 2.179 2.125 3PHE HB1 46 1.937 2.217 2.130 3PHE HB2 47 2.048 2.109 2.208 3PHE CG 48 2.136 2.292 2.153 3PHE CD1 49 2.113 2.421 2.101 3PHE HD1 50 2.023 2.440 2.044 3PHE CD2 51 2.247 2.269 2.237 3PHE HD2 52 2.262 2.171 2.282 3PHE CE1 53 2.203 2.525 2.128 3PHE HE1 54 2.186 2.623 2.086 3PHE CE2 55 2.335 2.375 2.269 3PHE HE2 56 2.416 2.357 2.338 3PHE CZ 57 2.312 2.503 2.215 3PHE HZ 58 2.375 2.585 2.244 3PHE C 59 2.020 1.962 2.005 3PHE O 60 1.901 1.933 1.991 4GLY N 61 2.113 1.874 2.043 4GLY H 62 2.207 1.908 2.060 4GLY CA 63 2.079 1.744 2.097 4GLY HA1 64 1.999 1.698 2.039 4GLY HA2 65 2.167 1.679 2.091 4GLY C 66 2.043 1.761 2.245 4GLY O 67 2.087 1.860 2.302 5ARG N 68 1.960 1.672 2.299 5ARG H 69 1.921 1.604 2.236 5ARG CA 70 1.906 1.670 2.437 5ARG HA 71 1.835 1.752 2.434 5ARG CB 72 1.823 1.541 2.455 5ARG HB1 73 1.743 1.539 2.379 5ARG HB2 74 1.887 1.455 2.435 5ARG CG 75 1.758 1.529 2.593 5ARG HG1 76 1.830 1.514 2.672 5ARG HG2 77 1.704 1.621 2.616 5ARG CD 78 1.671 1.408 2.613 5ARG HD1 79 1.635 1.411 2.715 5ARG HD2 80 1.586 1.415 2.545 5ARG NE 81 1.746 1.284 2.587 5ARG HE 82 1.746 1.259 2.489 5ARG CZ 83 1.815 1.210 2.676 5ARG NH1 84 1.827 1.246 2.804 5ARG HH11 85 1.789 1.335 2.836 5ARG HH12 86 1.882 1.195 2.871 5ARG NH2 87 1.871 1.097 2.633 5ARG HH21 88 1.861 1.067 2.538 5ARG HH22 89 1.925 1.037 2.695 5ARG C 90 1.994 1.715 2.560 5ARG O1 91 2.032 1.834 2.565 5ARG O2 92 2.013 1.637 2.654 6CL CL 93 0.867 2.210 2.056 7CL CL 94 2.878 3.762 2.614 4.09123 4.09123 4.09123