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annotate test-data/broken.pdb @ 0:24bf162ef74b draft default tip

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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
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24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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1 COMPND /data/dnb05/galaxy_db/files/a/e/1/dataset_ae125e29-1e3c-4170-98b3-b4bfa9ea44ab.dat
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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2 AUTHOR GENERATED BY OPEN BABEL 3.1.0
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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3 ATOM 1 N MET A 1 -1.471 35.518 -6.691 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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4 ATOM 2 CA MET A 1 -1.910 34.141 -6.485 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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5 ATOM 3 C MET A 1 -2.164 33.409 -7.811 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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6 ATOM 4 O MET A 1 -3.080 33.757 -8.560 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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7 ATOM 5 CB MET A 1 -3.164 34.104 -5.599 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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8 ATOM 6 CG MET A 1 -3.723 32.707 -5.358 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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9 ATOM 7 SD MET A 1 -5.149 32.703 -4.256 1.00 0.00 S
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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10 ATOM 8 CE MET A 1 -5.972 34.205 -4.783 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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11 ATOM 9 N LEU A 2 -1.342 32.398 -8.090 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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12 ATOM 10 CA LEU A 2 -1.526 31.550 -9.263 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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13 ATOM 11 C LEU A 2 -2.804 30.743 -9.107 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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14 ATOM 12 O LEU A 2 -2.963 30.014 -8.134 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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15 ATOM 13 CB LEU A 2 -0.324 30.624 -9.448 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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16 ATOM 14 CG LEU A 2 1.001 31.349 -9.723 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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17 ATOM 15 CD1 LEU A 2 2.173 30.375 -9.719 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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18 ATOM 16 CD2 LEU A 2 0.952 32.131 -11.039 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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19 ATOM 17 N ASP A 3 -3.717 30.888 -10.062 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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20 ATOM 18 CA ASP A 3 -5.063 30.335 -9.928 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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21 ATOM 19 C ASP A 3 -5.073 28.812 -9.891 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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22 ATOM 20 O ASP A 3 -4.491 28.155 -10.748 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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23 ATOM 21 CB ASP A 3 -5.977 30.843 -11.046 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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24 ATOM 22 CG ASP A 3 -7.366 30.238 -10.982 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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25 ATOM 23 OD1 ASP A 3 -8.026 30.358 -9.929 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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26 ATOM 24 OD2 ASP A 3 -7.805 29.641 -11.988 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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27 ATOM 25 N ALA A 4 -5.745 28.263 -8.886 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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28 ATOM 26 CA ALA A 4 -5.828 26.821 -8.702 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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29 ATOM 27 C ALA A 4 -5.989 26.064 -10.024 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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30 ATOM 28 O ALA A 4 -5.329 25.051 -10.250 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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31 ATOM 29 CB ALA A 4 -6.966 26.483 -7.755 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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32 ATOM 30 N GLU A 5 -6.859 26.566 -10.895 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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33 ATOM 31 CA GLU A 5 -7.238 25.852 -12.112 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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34 ATOM 32 C GLU A 5 -6.055 25.641 -13.052 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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35 ATOM 33 O GLU A 5 -6.076 24.755 -13.902 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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36 ATOM 34 CB GLU A 5 -8.361 26.594 -12.840 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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37 ATOM 35 CG GLU A 5 -9.491 25.689 -13.296 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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38 ATOM 36 CD GLU A 5 -10.466 25.372 -12.172 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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39 ATOM 37 OE1 GLU A 5 -10.799 26.295 -11.396 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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40 ATOM 38 OE2 GLU A 5 -10.905 24.205 -12.067 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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41 ATOM 39 N ARG A 6 -5.023 26.457 -12.887 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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42 ATOM 40 CA ARG A 6 -3.821 26.365 -13.708 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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43 ATOM 41 C ARG A 6 -2.815 25.349 -13.160 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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44 ATOM 42 O ARG A 6 -1.684 25.263 -13.639 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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45 ATOM 43 CB ARG A 6 -3.150 27.737 -13.778 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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46 ATOM 44 CG ARG A 6 -3.941 28.787 -14.536 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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47 ATOM 45 CD ARG A 6 -3.495 28.859 -15.983 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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48 ATOM 46 NE ARG A 6 -4.209 29.895 -16.722 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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49 ATOM 47 CZ ARG A 6 -3.682 30.592 -17.723 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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50 ATOM 48 NH1 ARG A 6 -2.424 30.376 -18.098 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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51 ATOM 49 NH2 ARG A 6 -4.407 31.513 -18.342 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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52 ATOM 50 N LEU A 7 -3.216 24.583 -12.152 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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53 ATOM 51 CA LEU A 7 -2.263 23.726 -11.457 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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54 ATOM 52 C LEU A 7 -2.667 22.264 -11.491 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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55 ATOM 53 O LEU A 7 -1.975 21.419 -10.930 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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56 ATOM 54 CB LEU A 7 -2.102 24.177 -9.997 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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57 ATOM 55 CG LEU A 7 -1.945 25.680 -9.749 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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58 ATOM 56 CD1 LEU A 7 -2.124 26.012 -8.270 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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59 ATOM 57 CD2 LEU A 7 -0.611 26.185 -10.257 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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60 ATOM 58 N LYS A 8 -3.791 21.963 -12.132 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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61 ATOM 59 CA LYS A 8 -4.302 20.595 -12.151 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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62 ATOM 60 C LYS A 8 -3.234 19.587 -12.586 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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63 ATOM 61 O LYS A 8 -3.277 18.417 -12.186 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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64 ATOM 62 CB LYS A 8 -5.543 20.491 -13.049 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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65 ATOM 63 N HIS A 9 -2.276 20.055 -13.390 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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66 ATOM 64 CA HIS A 9 -1.222 19.210 -13.959 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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67 ATOM 65 C HIS A 9 -0.085 18.862 -12.995 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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68 ATOM 66 O HIS A 9 0.712 17.970 -13.281 1.00 0.00 O
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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69 ATOM 67 CB HIS A 9 -0.609 19.900 -15.181 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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70 ATOM 68 CG HIS A 9 0.182 21.125 -14.839 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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71 ATOM 69 ND1 HIS A 9 -0.411 22.328 -14.524 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
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72 ATOM 70 CD2 HIS A 9 1.516 21.327 -14.740 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
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diff changeset
73 ATOM 71 CE1 HIS A 9 0.522 23.224 -14.256 1.00 0.00 C
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
74 ATOM 72 NE2 HIS A 9 1.702 22.642 -14.381 1.00 0.00 N
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
75 CONECT 1 2
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
76 CONECT 2 3 1 5
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
77 CONECT 3 4 4 9 2
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
78 CONECT 4 3 3
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
79 CONECT 5 2 6
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
80 CONECT 6 5 7
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
81 CONECT 7 6 8
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
82 CONECT 8 7
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
83 CONECT 9 10 3
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
84 CONECT 10 13 11 9
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
85 CONECT 11 17 10 12 12
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
86 CONECT 12 11 11
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
87 CONECT 13 14 10
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
88 CONECT 14 16 15 13
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
89 CONECT 15 14
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
90 CONECT 16 14
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
91 CONECT 17 18 11
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
92 CONECT 18 21 17 19
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
93 CONECT 19 20 20 18 25
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
94 CONECT 20 19 19
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
95 CONECT 21 22 18
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
96 CONECT 22 24 24 21 23
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
97 CONECT 23 22
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
98 CONECT 24 22 22
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
99 CONECT 25 19 26
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
100 CONECT 26 27 25 29
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
101 CONECT 27 30 28 28 26
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
102 CONECT 28 27 27
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
103 CONECT 29 26
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
104 CONECT 30 31 27
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
105 CONECT 31 32 34 30
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
106 CONECT 32 33 33 39 31
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
107 CONECT 33 32 32
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
108 CONECT 34 35 31
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
109 CONECT 35 34 36
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
110 CONECT 36 35 38 38 37
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
111 CONECT 37 36
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
112 CONECT 38 36 36
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
113 CONECT 39 40 32
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
114 CONECT 40 43 41 39
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
115 CONECT 41 40 42 42 50
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
116 CONECT 42 41 41
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
117 CONECT 43 44 40
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
118 CONECT 44 45 43
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
119 CONECT 45 46 44
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
120 CONECT 46 47 47 45
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
121 CONECT 47 49 48 46 46
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
122 CONECT 48 47
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
123 CONECT 49 47
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
124 CONECT 50 41 51
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
125 CONECT 51 50 52 54
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
126 CONECT 52 58 51 53 53
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
127 CONECT 53 52 52
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
128 CONECT 54 51 55
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
129 CONECT 55 57 54 56
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
130 CONECT 56 55
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
131 CONECT 57 55
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
132 CONECT 58 59 52
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
133 CONECT 59 62 60 58
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
134 CONECT 60 63 61 61 59
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
135 CONECT 61 60 60
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
136 CONECT 62 59
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
137 CONECT 63 64 60
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
138 CONECT 64 67 63 65
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
139 CONECT 65 64 66 66
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
140 CONECT 66 65 65
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
141 CONECT 67 68 64
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
142 CONECT 68 67 70 70 69
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
143 CONECT 69 68 71
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
144 CONECT 70 68 68 72
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
145 CONECT 71 69 72 72
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
146 CONECT 72 70 71 71
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
147 MASTER 0 0 0 0 0 0 0 0 72 0 72 0
24bf162ef74b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/openmm commit 78cfada16486c61f1de167ed358f8a52fcbe9f70"
chemteam
parents:
diff changeset
148 END