Mercurial > repos > jay > pdaug_ml_models
view PDAUG_Peptide_Structure_Builder/test-data/DataFile/GLF.pdb @ 4:0b17bc2ddcdd draft
"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit 45ebf32dcaa1eed91670d3a2491f9cf3dfb535ef"
| author | jay |
|---|---|
| date | Tue, 12 Jan 2021 19:50:39 +0000 |
| parents | 0973f093d98f |
| children |
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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