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"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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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