Mercurial > repos > chemteam > pdbfixer
diff test-data/broken.pdb @ 0:24bf162ef74b draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
| author | chemteam |
|---|---|
| date | Wed, 13 Apr 2022 16:21:56 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/broken.pdb Wed Apr 13 16:21:56 2022 +0000 @@ -0,0 +1,148 @@ +COMPND /data/dnb05/galaxy_db/files/a/e/1/dataset_ae125e29-1e3c-4170-98b3-b4bfa9ea44ab.dat +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +ATOM 1 N MET A 1 -1.471 35.518 -6.691 1.00 0.00 N +ATOM 2 CA MET A 1 -1.910 34.141 -6.485 1.00 0.00 C +ATOM 3 C MET A 1 -2.164 33.409 -7.811 1.00 0.00 C +ATOM 4 O MET A 1 -3.080 33.757 -8.560 1.00 0.00 O +ATOM 5 CB MET A 1 -3.164 34.104 -5.599 1.00 0.00 C +ATOM 6 CG MET A 1 -3.723 32.707 -5.358 1.00 0.00 C +ATOM 7 SD MET A 1 -5.149 32.703 -4.256 1.00 0.00 S +ATOM 8 CE MET A 1 -5.972 34.205 -4.783 1.00 0.00 C +ATOM 9 N LEU A 2 -1.342 32.398 -8.090 1.00 0.00 N +ATOM 10 CA LEU A 2 -1.526 31.550 -9.263 1.00 0.00 C +ATOM 11 C LEU A 2 -2.804 30.743 -9.107 1.00 0.00 C +ATOM 12 O LEU A 2 -2.963 30.014 -8.134 1.00 0.00 O +ATOM 13 CB LEU A 2 -0.324 30.624 -9.448 1.00 0.00 C +ATOM 14 CG LEU A 2 1.001 31.349 -9.723 1.00 0.00 C +ATOM 15 CD1 LEU A 2 2.173 30.375 -9.719 1.00 0.00 C +ATOM 16 CD2 LEU A 2 0.952 32.131 -11.039 1.00 0.00 C +ATOM 17 N ASP A 3 -3.717 30.888 -10.062 1.00 0.00 N +ATOM 18 CA ASP A 3 -5.063 30.335 -9.928 1.00 0.00 C +ATOM 19 C ASP A 3 -5.073 28.812 -9.891 1.00 0.00 C +ATOM 20 O ASP A 3 -4.491 28.155 -10.748 1.00 0.00 O +ATOM 21 CB ASP A 3 -5.977 30.843 -11.046 1.00 0.00 C +ATOM 22 CG ASP A 3 -7.366 30.238 -10.982 1.00 0.00 C +ATOM 23 OD1 ASP A 3 -8.026 30.358 -9.929 1.00 0.00 O +ATOM 24 OD2 ASP A 3 -7.805 29.641 -11.988 1.00 0.00 O +ATOM 25 N ALA A 4 -5.745 28.263 -8.886 1.00 0.00 N +ATOM 26 CA ALA A 4 -5.828 26.821 -8.702 1.00 0.00 C +ATOM 27 C ALA A 4 -5.989 26.064 -10.024 1.00 0.00 C +ATOM 28 O ALA A 4 -5.329 25.051 -10.250 1.00 0.00 O +ATOM 29 CB ALA A 4 -6.966 26.483 -7.755 1.00 0.00 C +ATOM 30 N GLU A 5 -6.859 26.566 -10.895 1.00 0.00 N +ATOM 31 CA GLU A 5 -7.238 25.852 -12.112 1.00 0.00 C +ATOM 32 C GLU A 5 -6.055 25.641 -13.052 1.00 0.00 C +ATOM 33 O GLU A 5 -6.076 24.755 -13.902 1.00 0.00 O +ATOM 34 CB GLU A 5 -8.361 26.594 -12.840 1.00 0.00 C +ATOM 35 CG GLU A 5 -9.491 25.689 -13.296 1.00 0.00 C +ATOM 36 CD GLU A 5 -10.466 25.372 -12.172 1.00 0.00 C +ATOM 37 OE1 GLU A 5 -10.799 26.295 -11.396 1.00 0.00 O +ATOM 38 OE2 GLU A 5 -10.905 24.205 -12.067 1.00 0.00 O +ATOM 39 N ARG A 6 -5.023 26.457 -12.887 1.00 0.00 N +ATOM 40 CA ARG A 6 -3.821 26.365 -13.708 1.00 0.00 C +ATOM 41 C ARG A 6 -2.815 25.349 -13.160 1.00 0.00 C +ATOM 42 O ARG A 6 -1.684 25.263 -13.639 1.00 0.00 O +ATOM 43 CB ARG A 6 -3.150 27.737 -13.778 1.00 0.00 C +ATOM 44 CG ARG A 6 -3.941 28.787 -14.536 1.00 0.00 C +ATOM 45 CD ARG A 6 -3.495 28.859 -15.983 1.00 0.00 C +ATOM 46 NE ARG A 6 -4.209 29.895 -16.722 1.00 0.00 N +ATOM 47 CZ ARG A 6 -3.682 30.592 -17.723 1.00 0.00 C +ATOM 48 NH1 ARG A 6 -2.424 30.376 -18.098 1.00 0.00 N +ATOM 49 NH2 ARG A 6 -4.407 31.513 -18.342 1.00 0.00 N +ATOM 50 N LEU A 7 -3.216 24.583 -12.152 1.00 0.00 N +ATOM 51 CA LEU A 7 -2.263 23.726 -11.457 1.00 0.00 C +ATOM 52 C LEU A 7 -2.667 22.264 -11.491 1.00 0.00 C +ATOM 53 O LEU A 7 -1.975 21.419 -10.930 1.00 0.00 O +ATOM 54 CB LEU A 7 -2.102 24.177 -9.997 1.00 0.00 C +ATOM 55 CG LEU A 7 -1.945 25.680 -9.749 1.00 0.00 C +ATOM 56 CD1 LEU A 7 -2.124 26.012 -8.270 1.00 0.00 C +ATOM 57 CD2 LEU A 7 -0.611 26.185 -10.257 1.00 0.00 C +ATOM 58 N LYS A 8 -3.791 21.963 -12.132 1.00 0.00 N +ATOM 59 CA LYS A 8 -4.302 20.595 -12.151 1.00 0.00 C +ATOM 60 C LYS A 8 -3.234 19.587 -12.586 1.00 0.00 C +ATOM 61 O LYS A 8 -3.277 18.417 -12.186 1.00 0.00 O +ATOM 62 CB LYS A 8 -5.543 20.491 -13.049 1.00 0.00 C +ATOM 63 N HIS A 9 -2.276 20.055 -13.390 1.00 0.00 N +ATOM 64 CA HIS A 9 -1.222 19.210 -13.959 1.00 0.00 C +ATOM 65 C HIS A 9 -0.085 18.862 -12.995 1.00 0.00 C +ATOM 66 O HIS A 9 0.712 17.970 -13.281 1.00 0.00 O +ATOM 67 CB HIS A 9 -0.609 19.900 -15.181 1.00 0.00 C +ATOM 68 CG HIS A 9 0.182 21.125 -14.839 1.00 0.00 C +ATOM 69 ND1 HIS A 9 -0.411 22.328 -14.524 1.00 0.00 N +ATOM 70 CD2 HIS A 9 1.516 21.327 -14.740 1.00 0.00 C +ATOM 71 CE1 HIS A 9 0.522 23.224 -14.256 1.00 0.00 C +ATOM 72 NE2 HIS A 9 1.702 22.642 -14.381 1.00 0.00 N +CONECT 1 2 +CONECT 2 3 1 5 +CONECT 3 4 4 9 2 +CONECT 4 3 3 +CONECT 5 2 6 +CONECT 6 5 7 +CONECT 7 6 8 +CONECT 8 7 +CONECT 9 10 3 +CONECT 10 13 11 9 +CONECT 11 17 10 12 12 +CONECT 12 11 11 +CONECT 13 14 10 +CONECT 14 16 15 13 +CONECT 15 14 +CONECT 16 14 +CONECT 17 18 11 +CONECT 18 21 17 19 +CONECT 19 20 20 18 25 +CONECT 20 19 19 +CONECT 21 22 18 +CONECT 22 24 24 21 23 +CONECT 23 22 +CONECT 24 22 22 +CONECT 25 19 26 +CONECT 26 27 25 29 +CONECT 27 30 28 28 26 +CONECT 28 27 27 +CONECT 29 26 +CONECT 30 31 27 +CONECT 31 32 34 30 +CONECT 32 33 33 39 31 +CONECT 33 32 32 +CONECT 34 35 31 +CONECT 35 34 36 +CONECT 36 35 38 38 37 +CONECT 37 36 +CONECT 38 36 36 +CONECT 39 40 32 +CONECT 40 43 41 39 +CONECT 41 40 42 42 50 +CONECT 42 41 41 +CONECT 43 44 40 +CONECT 44 45 43 +CONECT 45 46 44 +CONECT 46 47 47 45 +CONECT 47 49 48 46 46 +CONECT 48 47 +CONECT 49 47 +CONECT 50 41 51 +CONECT 51 50 52 54 +CONECT 52 58 51 53 53 +CONECT 53 52 52 +CONECT 54 51 55 +CONECT 55 57 54 56 +CONECT 56 55 +CONECT 57 55 +CONECT 58 59 52 +CONECT 59 62 60 58 +CONECT 60 63 61 61 59 +CONECT 61 60 60 +CONECT 62 59 +CONECT 63 64 60 +CONECT 64 67 63 65 +CONECT 65 64 66 66 +CONECT 66 65 65 +CONECT 67 68 64 +CONECT 68 67 70 70 69 +CONECT 69 68 71 +CONECT 70 68 68 72 +CONECT 71 69 72 72 +CONECT 72 70 71 71 +MASTER 0 0 0 0 0 0 0 0 72 0 72 0 +END