Mercurial > repos > jay > pdaug_merge_dataframes
diff PDAUG_Peptide_Structure_Builder/test-data/DataFile/GLF.pdb @ 0:5bb52d4bf172 draft
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
| author | jay |
|---|---|
| date | Wed, 28 Oct 2020 01:54:31 +0000 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/PDAUG_Peptide_Structure_Builder/test-data/DataFile/GLF.pdb Wed Oct 28 01:54:31 2020 +0000 @@ -0,0 +1,104 @@ +COMPND 532b43383ef54805b372df2052770b55.xyz +AUTHOR GENERATED BY OPEN BABEL 2.4.1 +ATOM 1 H1 GLY A 1 -0.947 -3.845 0.857 1.00 0.00 H +ATOM 2 H2 GLY A 1 -0.713 -3.892 -0.803 1.00 0.00 H +ATOM 3 N GLY A 1 -0.621 -3.315 0.040 1.00 0.00 N +ATOM 4 H3 GLY A 1 0.386 -3.137 0.204 1.00 0.00 H +ATOM 5 CA GLY A 1 -1.319 -1.994 -0.077 1.00 0.00 C +ATOM 6 C GLY A 1 -0.309 -0.872 0.134 1.00 0.00 C +ATOM 7 HA1 GLY A 1 -1.785 -1.954 -1.064 1.00 0.00 H +ATOM 8 HA2 GLY A 1 -2.074 -1.955 0.712 1.00 0.00 H +ATOM 9 O GLY A 1 0.593 -1.038 0.954 1.00 0.00 O +ATOM 10 N LEU A 2 -0.429 0.219 -0.671 1.00 0.00 N +ATOM 11 H LEU A 2 -1.117 0.254 -1.426 1.00 0.00 H +ATOM 12 CA LEU A 2 0.459 1.393 -0.605 1.00 0.00 C +ATOM 13 HA LEU A 2 0.332 1.829 0.390 1.00 0.00 H +ATOM 14 CB LEU A 2 1.922 1.033 -0.902 1.00 0.00 C +ATOM 15 C LEU A 2 -0.074 2.337 -1.694 1.00 0.00 C +ATOM 16 HB1 LEU A 2 2.267 0.267 -0.198 1.00 0.00 H +ATOM 17 HB2 LEU A 2 1.979 0.568 -1.897 1.00 0.00 H +ATOM 18 CG LEU A 2 2.914 2.212 -0.852 1.00 0.00 C +ATOM 19 O LEU A 2 -0.481 1.887 -2.764 1.00 0.00 O +ATOM 20 HG LEU A 2 2.626 2.959 -1.601 1.00 0.00 H +ATOM 21 CD2 LEU A 2 2.950 2.886 0.520 1.00 0.00 C +ATOM 22 CD1 LEU A 2 4.316 1.715 -1.216 1.00 0.00 C +ATOM 23 HD21 LEU A 2 3.225 2.174 1.305 1.00 0.00 H +ATOM 24 HD22 LEU A 2 3.682 3.701 0.530 1.00 0.00 H +ATOM 25 HD23 LEU A 2 1.983 3.322 0.784 1.00 0.00 H +ATOM 26 HD11 LEU A 2 4.319 1.250 -2.208 1.00 0.00 H +ATOM 27 HD12 LEU A 2 5.030 2.544 -1.232 1.00 0.00 H +ATOM 28 HD13 LEU A 2 4.674 0.973 -0.493 1.00 0.00 H +ATOM 29 N PHE A 3 -0.097 3.669 -1.378 1.00 0.00 N +ATOM 30 H PHE A 3 0.245 4.000 -0.480 1.00 0.00 H +ATOM 31 CA PHE A 3 -0.582 4.687 -2.325 1.00 0.00 C +ATOM 32 HA PHE A 3 0.142 4.669 -3.141 1.00 0.00 H +ATOM 33 CB PHE A 3 -2.047 4.467 -2.753 1.00 0.00 C +ATOM 34 C PHE A 3 -0.462 6.046 -1.641 1.00 0.00 C +ATOM 35 HB1 PHE A 3 -2.452 3.593 -2.222 1.00 0.00 H +ATOM 36 HB2 PHE A 3 -2.657 5.319 -2.420 1.00 0.00 H +ATOM 37 CG PHE A 3 -2.358 4.263 -4.224 1.00 0.00 C +ATOM 38 O PHE A 3 -0.686 6.268 -0.459 1.00 0.00 O +ATOM 39 CD2 PHE A 3 -3.706 4.066 -4.576 1.00 0.00 C +ATOM 40 CD1 PHE A 3 -1.405 4.261 -5.249 1.00 0.00 C +ATOM 41 HD2 PHE A 3 -4.477 4.061 -3.809 1.00 0.00 H +ATOM 42 CE2 PHE A 3 -4.083 3.880 -5.907 1.00 0.00 C +ATOM 43 CE1 PHE A 3 -1.784 4.075 -6.582 1.00 0.00 C +ATOM 44 HD1 PHE A 3 -0.345 4.400 -5.059 1.00 0.00 H +ATOM 45 HE2 PHE A 3 -5.130 3.733 -6.160 1.00 0.00 H +ATOM 46 CZ PHE A 3 -3.121 3.887 -6.910 1.00 0.00 C +ATOM 47 HE1 PHE A 3 -1.027 4.082 -7.363 1.00 0.00 H +ATOM 48 HZ PHE A 3 -3.412 3.745 -7.949 1.00 0.00 H +ATOM 49 OXT PHE A 3 -0.036 7.020 -2.465 1.00 0.00 O +ATOM 50 HXT PHE A 3 0.006 7.834 -1.917 1.00 0.00 H +CONECT 1 3 +CONECT 2 3 +CONECT 3 2 5 4 1 +CONECT 4 3 +CONECT 5 7 3 6 8 +CONECT 6 9 5 10 +CONECT 7 5 +CONECT 8 5 +CONECT 9 6 +CONECT 10 11 6 12 +CONECT 11 10 +CONECT 12 14 15 10 13 +CONECT 13 12 +CONECT 14 17 16 18 12 +CONECT 15 19 29 12 +CONECT 16 14 +CONECT 17 14 +CONECT 18 22 14 20 21 +CONECT 19 15 +CONECT 20 18 +CONECT 21 18 23 24 25 +CONECT 22 26 28 27 18 +CONECT 23 21 +CONECT 24 21 +CONECT 25 21 +CONECT 26 22 +CONECT 27 22 +CONECT 28 22 +CONECT 29 15 31 30 +CONECT 30 29 +CONECT 31 32 29 34 33 +CONECT 32 31 +CONECT 33 31 37 36 35 +CONECT 34 38 31 49 +CONECT 35 33 +CONECT 36 33 +CONECT 37 40 33 39 +CONECT 38 34 +CONECT 39 37 42 41 +CONECT 40 44 43 37 +CONECT 41 39 +CONECT 42 46 39 45 +CONECT 43 47 40 46 +CONECT 44 40 +CONECT 45 42 +CONECT 46 43 48 42 +CONECT 47 43 +CONECT 48 46 +CONECT 49 34 50 +CONECT 50 49 +MASTER 0 0 0 0 0 0 0 0 50 0 50 0 +END