Mercurial > repos > chemteam > gmx_check
diff test-data/processed.gro @ 0:26467f738ed4 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
| author | chemteam |
|---|---|
| date | Tue, 12 Jul 2022 12:48:09 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/processed.gro Tue Jul 12 12:48:09 2022 +0000 @@ -0,0 +1,95 @@ +TEST + 92 + 1LYS N 1 3.536 2.234 -1.198 + 1LYS H1 2 3.612 2.288 -1.236 + 1LYS H2 3 3.470 2.214 -1.270 + 1LYS H3 4 3.492 2.286 -1.125 + 1LYS CA 5 3.589 2.107 -1.143 + 1LYS HA 6 3.633 2.055 -1.216 + 1LYS CB 7 3.687 2.144 -1.031 + 1LYS HB1 8 3.763 2.195 -1.070 + 1LYS HB2 9 3.639 2.201 -0.964 + 1LYS CG 10 3.745 2.025 -0.956 + 1LYS HG1 11 3.676 1.989 -0.894 + 1LYS HG2 12 3.770 1.954 -1.023 + 1LYS CD 13 3.869 2.065 -0.877 + 1LYS HD1 14 3.945 2.083 -0.940 + 1LYS HD2 15 3.849 2.147 -0.824 + 1LYS CE 16 3.906 1.951 -0.784 + 1LYS HE1 17 3.841 1.946 -0.708 + 1LYS HE2 18 3.906 1.864 -0.833 + 1LYS NZ 19 4.042 1.977 -0.730 + 1LYS HZ1 20 4.069 1.903 -0.668 + 1LYS HZ2 21 4.108 1.982 -0.806 + 1LYS HZ3 22 4.042 2.064 -0.680 + 1LYS C 23 3.474 2.026 -1.084 + 1LYS O 24 3.395 2.081 -1.008 + 2VAL N 25 3.474 1.896 -1.104 + 2VAL H 26 3.536 1.860 -1.174 + 2VAL CA 27 3.390 1.800 -1.033 + 2VAL HA 28 3.317 1.852 -0.990 + 2VAL CB 29 3.314 1.703 -1.123 + 2VAL HB 30 3.386 1.652 -1.170 + 2VAL CG1 31 3.225 1.608 -1.043 + 2VAL HG11 32 3.177 1.547 -1.106 + 2VAL HG12 33 3.282 1.555 -0.981 + 2VAL HG13 34 3.158 1.661 -0.991 + 2VAL CG2 35 3.229 1.771 -1.229 + 2VAL HG21 36 3.183 1.702 -1.284 + 2VAL HG22 37 3.162 1.830 -1.185 + 2VAL HG23 38 3.288 1.827 -1.288 + 2VAL C 39 3.480 1.731 -0.929 + 2VAL O 40 3.576 1.661 -0.966 + 3PHE N 41 3.449 1.755 -0.804 + 3PHE H 42 3.375 1.819 -0.784 + 3PHE CA 43 3.519 1.690 -0.692 + 3PHE HA 44 3.615 1.697 -0.717 + 3PHE CB 45 3.497 1.763 -0.559 + 3PHE HB1 46 3.405 1.802 -0.558 + 3PHE HB2 47 3.506 1.698 -0.484 + 3PHE CG 48 3.594 1.874 -0.538 + 3PHE CD1 49 3.567 2.005 -0.580 + 3PHE HD1 50 3.481 2.025 -0.627 + 3PHE CD2 51 3.700 1.856 -0.447 + 3PHE HD2 52 3.713 1.766 -0.405 + 3PHE CE1 53 3.658 2.108 -0.557 + 3PHE HE1 54 3.648 2.195 -0.604 + 3PHE CE2 55 3.787 1.959 -0.416 + 3PHE HE2 56 3.866 1.942 -0.357 + 3PHE CZ 57 3.764 2.087 -0.467 + 3PHE HZ 58 3.822 2.164 -0.439 + 3PHE C 59 3.474 1.544 -0.677 + 3PHE O 60 3.352 1.516 -0.686 + 4GLY N 61 3.572 1.464 -0.633 + 4GLY H 62 3.667 1.495 -0.632 + 4GLY CA 63 3.537 1.328 -0.587 + 4GLY HA1 64 3.462 1.292 -0.643 + 4GLY HA2 65 3.616 1.268 -0.594 + 4GLY C 66 3.492 1.342 -0.442 + 4GLY O 67 3.530 1.440 -0.378 + 5ARG N 68 3.405 1.254 -0.397 + 5ARG H 69 3.371 1.184 -0.460 + 5ARG CA 70 3.356 1.254 -0.259 + 5ARG HA 71 3.298 1.334 -0.252 + 5ARG CB 72 3.276 1.126 -0.233 + 5ARG HB1 73 3.200 1.122 -0.297 + 5ARG HB2 74 3.336 1.047 -0.247 + 5ARG CG 75 3.221 1.120 -0.092 + 5ARG HG1 76 3.297 1.117 -0.027 + 5ARG HG2 77 3.165 1.201 -0.075 + 5ARG CD 78 3.138 1.000 -0.072 + 5ARG HD1 79 3.104 0.999 0.022 + 5ARG HD2 80 3.060 1.005 -0.135 + 5ARG NE 81 3.206 0.875 -0.096 + 5ARG HE 82 3.202 0.840 -0.189 + 5ARG CZ 83 3.273 0.801 -0.010 + 5ARG NH1 84 3.284 0.833 0.119 + 5ARG HH11 85 3.239 0.916 0.153 + 5ARG HH12 86 3.336 0.775 0.181 + 5ARG NH2 87 3.325 0.684 -0.053 + 5ARG HH21 88 3.311 0.655 -0.147 + 5ARG HH22 89 3.376 0.626 0.010 + 5ARG C 90 3.467 1.273 -0.156 + 5ARG O1 91 3.467 1.365 -0.070 + 5ARG O2 92 3.430 1.274 -0.025 + 5.90620 6.84510 3.05170