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annotate test-data/packmol_outfile1.pdb @ 0:0b8a0ce446f5 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
author chemteam
date Mon, 08 Oct 2018 05:31:29 -0400
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0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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1 HEADER
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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2 TITLE Built with Packmol
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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3 REMARK Packmol generated pdb file
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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4 REMARK Home-Page: http://www.ime.unicamp.br/~martinez/packmol
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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5 REMARK
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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6 HETATM 1 H HOH A 1 9.274 18.459 24.988
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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7 HETATM 2 H HOH A 1 7.739 18.902 24.651
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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8 HETATM 3 O HOH A 1 8.666 18.832 24.286
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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9 HETATM 4 H HOH A 2 38.440 20.929 14.513
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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10 HETATM 5 H HOH A 2 39.987 21.222 14.946
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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11 HETATM 6 O HOH A 2 39.331 20.512 14.694
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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12 HETATM 7 H HOH A 3 3.756 39.733 36.425
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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13 HETATM 8 H HOH A 3 5.149 39.108 37.002
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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14 HETATM 9 O HOH A 3 4.744 39.672 36.284
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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15 HETATM 10 H HOH A 4 36.428 26.732 19.466
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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16 HETATM 11 H HOH A 4 36.144 28.169 20.189
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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17 HETATM 12 O HOH A 4 36.799 27.643 19.648
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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18 HETATM 13 H HOH A 5 25.380 10.824 25.072
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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19 HETATM 14 H HOH A 5 24.509 11.242 26.389
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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20 HETATM 15 O HOH A 5 24.596 11.352 25.399
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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21 HETATM 16 H HOH A 6 22.963 27.548 3.198
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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22 HETATM 17 H HOH A 6 21.510 28.033 3.764
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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23 HETATM 18 O HOH A 6 22.367 28.337 3.349
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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24 HETATM 19 H HOH A 7 5.703 4.916 6.848
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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25 HETATM 20 H HOH A 7 6.380 3.446 7.074
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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26 HETATM 21 O HOH A 7 6.564 4.424 6.983
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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27 HETATM 22 H HOH A 8 22.545 21.992 36.433
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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28 HETATM 23 H HOH A 8 21.587 22.436 37.678
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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29 HETATM 24 O HOH A 8 22.287 22.747 37.036
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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30 HETATM 25 H HOH A 9 25.853 36.397 30.817
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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31 HETATM 26 H HOH A 9 26.030 37.979 30.455
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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32 HETATM 27 O HOH A 9 26.405 37.216 30.979
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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33 HETATM 28 H HOH A 10 29.624 32.655 32.811
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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34 HETATM 29 H HOH A 10 29.363 31.221 32.074
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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35 HETATM 30 O HOH A 10 29.962 32.019 32.116
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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36 HETATM 31 H HOH A 11 22.570 6.775 9.646
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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37 HETATM 32 H HOH A 11 24.062 6.675 10.304
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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38 HETATM 33 O HOH A 11 23.272 7.271 10.158
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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39 HETATM 34 H HOH A 12 1.908 0.785 8.972
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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40 HETATM 35 H HOH A 12 1.194 1.700 7.823
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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41 HETATM 36 O HOH A 12 1.072 1.271 8.717
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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42 HETATM 37 H HOH A 13 25.533 20.545 24.058
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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43 HETATM 38 H HOH A 13 24.666 19.262 24.578
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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44 HETATM 39 O HOH A 13 25.461 19.548 24.043
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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45 HETATM 40 H HOH A 14 2.975 24.413 16.764
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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46 HETATM 41 H HOH A 14 1.842 23.518 17.526
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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47 HETATM 42 O HOH A 14 2.706 23.486 17.025
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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48 HETATM 43 H HOH A 15 8.204 13.660 15.248
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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49 HETATM 44 H HOH A 15 8.924 12.494 14.360
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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50 HETATM 45 O HOH A 15 8.998 13.055 15.184
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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51 HETATM 46 H HOH A 16 5.023 33.627 9.840
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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52 HETATM 47 H HOH A 16 4.272 32.436 10.666
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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53 HETATM 48 O HOH A 16 4.983 33.136 10.711
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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54 HETATM 49 H HOH A 17 37.934 32.056 24.627
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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55 HETATM 50 H HOH A 17 36.413 32.638 24.518
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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56 HETATM 51 O HOH A 17 37.375 32.831 24.331
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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57 HETATM 52 H HOH A 18 20.733 3.775 27.494
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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58 HETATM 53 H HOH A 18 20.147 5.243 27.905
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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59 HETATM 54 O HOH A 18 20.976 4.691 27.816
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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60 HETATM 55 H HOH A 19 32.722 36.128 16.018
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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61 HETATM 56 H HOH A 19 31.659 35.372 15.036
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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62 HETATM 57 O HOH A 19 31.755 36.030 15.782
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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63 HETATM 58 H HOH A 20 7.199 3.298 26.446
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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64 HETATM 59 H HOH A 20 6.318 3.915 27.675
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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65 HETATM 60 O HOH A 20 6.964 3.199 27.413
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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66 HETATM 61 H HOH A 21 32.534 6.760 19.195
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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67 HETATM 62 H HOH A 21 31.107 7.452 18.804
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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68 HETATM 63 O HOH A 21 31.570 6.586 18.994
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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69 HETATM 64 H HOH A 22 8.806 20.117 29.150
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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70 HETATM 65 H HOH A 22 7.408 20.932 29.367
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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71 HETATM 66 O HOH A 22 8.394 21.025 29.238
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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72 HETATM 67 H HOH A 23 30.800 10.075 22.032
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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73 HETATM 68 H HOH A 23 31.929 9.050 21.449
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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74 HETATM 69 O HOH A 23 30.959 9.159 21.663
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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75 HETATM 70 H HOH A 24 6.004 36.438 6.326
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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76 HETATM 71 H HOH A 24 6.903 35.819 7.541
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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77 HETATM 72 O HOH A 24 6.560 36.662 7.127
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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78 HETATM 73 H HOH A 25 18.514 7.667 22.303
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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79 HETATM 74 H HOH A 25 17.611 9.023 22.186
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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80 HETATM 75 O HOH A 25 17.596 8.025 22.130
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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81 HETATM 76 H HOH A 26 36.136 37.724 23.390
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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82 HETATM 77 H HOH A 26 36.229 38.275 21.855
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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parents:
diff changeset
83 HETATM 78 O HOH A 26 35.850 37.563 22.445
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
84 HETATM 79 H HOH A 27 24.654 27.734 33.930
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
85 HETATM 80 H HOH A 27 23.689 28.894 33.307
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
86 HETATM 81 O HOH A 27 24.560 28.715 33.763
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
87 HETATM 82 H HOH A 28 15.046 2.165 16.891
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
88 HETATM 83 H HOH A 28 14.140 1.505 18.078
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
89 HETATM 84 O HOH A 28 14.838 2.189 17.869
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
90 HETATM 85 H HOH A 29 18.604 27.124 1.200
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
91 HETATM 86 H HOH A 29 19.497 25.875 0.643
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
92 HETATM 87 O HOH A 29 19.299 26.445 1.439
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
93 HETATM 88 H HOH A 30 27.285 19.166 12.303
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
94 HETATM 89 H HOH A 30 26.683 17.848 11.549
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
95 HETATM 90 O HOH A 30 26.451 18.658 12.087
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
96 HETATM 91 H HOH A 31 26.577 28.772 8.274
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
97 HETATM 92 H HOH A 31 26.246 27.187 8.061
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
98 HETATM 93 O HOH A 31 25.856 28.078 8.290
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
99 HETATM 94 H HOH A 32 33.250 33.795 26.484
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
100 HETATM 95 H HOH A 32 34.671 34.599 26.518
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
101 HETATM 96 O HOH A 32 34.146 33.888 26.051
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
102 HETATM 97 H HOH A 33 2.091 32.887 17.019
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
103 HETATM 98 H HOH A 33 3.566 32.274 17.356
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
104 HETATM 99 O HOH A 33 2.677 32.081 16.943
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
105 HETATM 100 H HOH A 34 6.497 26.562 19.565
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
106 HETATM 101 H HOH A 34 6.307 24.955 19.782
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
107 HETATM 102 O HOH A 34 6.588 25.664 19.135
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
108 HETATM 103 H HOH A 35 0.455 14.906 10.771
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
109 HETATM 104 H HOH A 35 2.049 15.258 10.725
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
110 HETATM 105 O HOH A 35 1.129 15.616 10.567
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
111 HETATM 106 H HOH A 36 8.134 32.594 10.871
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
112 HETATM 107 H HOH A 36 8.779 33.972 11.464
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
113 HETATM 108 O HOH A 36 8.895 32.982 11.391
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
114 HETATM 109 H HOH A 37 1.393 1.087 17.490
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
115 HETATM 110 H HOH A 37 2.857 1.798 17.623
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
116 HETATM 111 O HOH A 37 2.352 0.943 17.734
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
117 HETATM 112 H HOH A 38 21.041 5.492 37.106
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
118 HETATM 113 H HOH A 38 21.388 3.899 37.190
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
119 HETATM 114 O HOH A 38 21.754 4.821 37.311
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
120 HETATM 115 H HOH A 39 28.136 21.938 39.161
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
121 HETATM 116 H HOH A 39 28.162 21.855 37.531
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
122 HETATM 117 O HOH A 39 28.700 21.725 38.363
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
123 HETATM 118 H HOH A 40 16.999 40.000 6.311
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
124 HETATM 119 H HOH A 40 15.982 38.752 6.033
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
125 HETATM 120 O HOH A 40 16.808 39.219 5.717
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
126 HETATM 121 H HOH A 41 32.400 24.937 17.412
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
127 HETATM 122 H HOH A 41 33.291 25.553 18.634
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
128 HETATM 123 O HOH A 41 33.002 25.687 17.687
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
129 HETATM 124 H HOH A 42 29.504 28.175 2.944
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
130 HETATM 125 H HOH A 42 28.260 27.220 2.488
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
131 HETATM 126 O HOH A 42 28.510 28.061 2.965
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
132 HETATM 127 H HOH A 43 26.623 34.733 26.729
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
133 HETATM 128 H HOH A 43 27.836 34.162 27.661
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
134 HETATM 129 O HOH A 43 26.868 34.066 27.433
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
135 HETATM 130 H HOH A 44 20.714 34.309 5.878
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
136 HETATM 131 H HOH A 44 21.829 35.498 5.976
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
137 HETATM 132 O HOH A 44 20.865 35.296 5.808
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
138 HETATM 133 H HOH A 45 7.447 15.652 13.355
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
139 HETATM 134 H HOH A 45 7.555 17.282 13.341
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
140 HETATM 135 O HOH A 45 6.925 16.506 13.350
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
141 HETATM 136 H HOH A 46 19.171 34.099 27.734
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
142 HETATM 137 H HOH A 46 20.219 32.962 27.208
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
143 HETATM 138 O HOH A 46 20.050 33.655 27.909
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
144 HETATM 139 H HOH A 47 24.744 19.904 26.899
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
145 HETATM 140 H HOH A 47 23.782 18.604 26.667
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
146 HETATM 141 O HOH A 47 24.257 19.156 27.352
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
147 HETATM 142 H HOH A 48 11.399 6.125 16.466
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
148 HETATM 143 H HOH A 48 13.024 5.977 16.400
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
149 HETATM 144 O HOH A 48 12.164 5.482 16.518
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
150 HETATM 145 H HOH A 49 18.699 23.090 22.352
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
151 HETATM 146 H HOH A 49 20.234 23.635 22.236
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
152 HETATM 147 O HOH A 49 19.484 23.197 21.741
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
153 HETATM 148 H HOH A 50 10.433 27.054 24.812
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
154 HETATM 149 H HOH A 50 11.257 25.740 25.322
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
155 HETATM 150 O HOH A 50 11.340 26.690 25.024
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
156 HETATM 151 H HOH A 51 22.719 21.805 20.005
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
157 HETATM 152 H HOH A 51 23.638 20.463 20.150
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
158 HETATM 153 O HOH A 51 22.705 20.819 20.175
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
159 HETATM 154 H HOH A 52 38.818 32.401 7.033
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
160 HETATM 155 H HOH A 52 37.896 31.139 6.561
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
161 HETATM 156 O HOH A 52 38.742 31.404 7.024
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
162 HETATM 157 H HOH A 53 6.118 32.275 31.657
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
163 HETATM 158 H HOH A 53 4.876 32.811 30.742
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
164 HETATM 159 O HOH A 53 5.185 32.634 31.676
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
165 HETATM 160 H HOH A 54 30.401 20.896 1.856
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
166 HETATM 161 H HOH A 54 31.268 19.519 1.716
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
167 HETATM 162 O HOH A 54 30.376 19.942 1.557
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
168 HETATM 163 H HOH A 55 6.677 9.215 27.497
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
169 HETATM 164 H HOH A 55 5.578 8.008 27.440
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
170 HETATM 165 O HOH A 55 5.726 8.966 27.683
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
171 HETATM 166 H HOH A 56 15.016 11.279 15.403
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
172 HETATM 167 H HOH A 56 13.384 11.208 15.398
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
173 HETATM 168 O HOH A 56 14.175 11.820 15.401
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
174 HETATM 169 H HOH A 57 16.179 8.982 6.276
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
175 HETATM 170 H HOH A 57 17.469 9.663 7.010
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
176 HETATM 171 O HOH A 57 16.601 9.189 7.158
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
177 HETATM 172 H HOH A 58 5.867 1.526 26.341
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
178 HETATM 173 H HOH A 58 6.578 0.240 25.628
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
179 HETATM 174 O HOH A 58 6.725 1.165 25.976
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
180 HETATM 175 H HOH A 59 12.416 27.046 22.755
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
181 HETATM 176 H HOH A 59 13.579 27.583 23.769
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
182 HETATM 177 O HOH A 59 13.400 27.183 22.870
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
183 HETATM 178 H HOH A 60 15.378 7.306 23.929
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
184 HETATM 179 H HOH A 60 15.446 8.687 23.061
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
185 HETATM 180 O HOH A 60 14.859 7.929 23.344
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
186 HETATM 181 H HOH A 61 18.178 33.487 20.975
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
187 HETATM 182 H HOH A 61 19.782 33.325 20.714
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
188 HETATM 183 O HOH A 61 18.872 33.147 20.340
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
189 HETATM 184 H HOH A 62 3.822 29.985 30.575
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
190 HETATM 185 H HOH A 62 5.030 28.887 30.628
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
191 HETATM 186 O HOH A 62 4.040 29.009 30.564
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
192 HETATM 187 H HOH A 63 18.230 22.656 19.898
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
193 HETATM 188 H HOH A 63 18.939 23.521 18.708
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
194 HETATM 189 O HOH A 63 18.474 23.576 19.591
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
195 HETATM 190 H HOH A 64 32.165 28.476 12.508
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
196 HETATM 191 H HOH A 64 31.516 26.997 12.752
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
197 HETATM 192 O HOH A 64 31.315 27.971 12.661
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
198 HETATM 193 H HOH A 65 13.800 24.899 37.016
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
199 HETATM 194 H HOH A 65 13.654 25.592 38.487
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
200 HETATM 195 O HOH A 65 13.799 24.731 38.002
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
201 HETATM 196 H HOH A 66 33.602 37.581 0.272
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
202 HETATM 197 H HOH A 66 34.884 37.623 1.282
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
203 HETATM 198 O HOH A 66 33.954 37.279 1.158
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
204 HETATM 199 H HOH A 67 35.545 21.312 39.239
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
205 HETATM 200 H HOH A 67 35.380 22.936 39.297
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
206 HETATM 201 O HOH A 67 34.889 22.068 39.235
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
207 HETATM 202 H HOH A 68 1.241 10.944 3.591
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
208 HETATM 203 H HOH A 68 0.634 10.051 2.366
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
209 HETATM 204 O HOH A 68 1.144 10.878 2.598
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
210 HETATM 205 H HOH A 69 3.538 21.330 9.448
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
211 HETATM 206 H HOH A 69 3.615 19.986 10.371
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
212 HETATM 207 O HOH A 69 3.724 20.979 10.366
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
213 HETATM 208 H HOH A 70 26.016 36.318 9.437
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
214 HETATM 209 H HOH A 70 24.978 37.501 9.003
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
215 HETATM 210 O HOH A 70 25.103 36.513 9.077
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
216 HETATM 211 H HOH A 71 18.443 18.333 16.648
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
217 HETATM 212 H HOH A 71 17.190 18.109 15.625
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
218 HETATM 213 O HOH A 71 17.794 17.664 16.286
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
219 HETATM 214 H HOH A 72 33.932 10.217 33.212
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
220 HETATM 215 H HOH A 72 33.513 11.613 32.475
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
221 HETATM 216 O HOH A 72 34.157 10.849 32.470
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
222 HETATM 217 H HOH A 73 13.661 30.923 35.883
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
223 HETATM 218 H HOH A 73 13.841 29.311 36.068
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
224 HETATM 219 O HOH A 73 14.315 30.191 36.075
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
225 HETATM 220 H HOH A 74 28.305 35.526 39.600
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
226 HETATM 221 H HOH A 74 27.284 34.585 38.742
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
227 HETATM 222 O HOH A 74 27.345 35.347 39.385
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
228 HETATM 223 H HOH A 75 1.953 19.500 33.641
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
229 HETATM 224 H HOH A 75 2.052 21.130 33.618
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
230 HETATM 225 O HOH A 75 2.567 20.283 33.747
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
231 HETATM 226 H HOH A 76 34.026 3.334 37.627
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
232 HETATM 227 H HOH A 76 32.870 4.454 37.905
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
233 HETATM 228 O HOH A 76 33.833 4.314 37.675
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
234 HETATM 229 H HOH A 77 25.347 17.202 17.880
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
235 HETATM 230 H HOH A 77 26.697 16.539 18.517
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
236 HETATM 231 O HOH A 77 26.078 17.323 18.552
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
237 HETATM 232 H HOH A 78 7.169 19.499 0.560
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
238 HETATM 233 H HOH A 78 8.038 20.881 0.596
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
239 HETATM 234 O HOH A 78 7.147 20.483 0.379
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
240 HETATM 235 H HOH A 79 15.480 32.956 26.442
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
241 HETATM 236 H HOH A 79 16.570 33.758 27.357
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
242 HETATM 237 O HOH A 79 16.139 33.708 26.456
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
243 HETATM 238 H HOH A 80 15.287 5.452 25.868
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
244 HETATM 239 H HOH A 80 15.147 6.684 26.930
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
245 HETATM 240 O HOH A 80 14.743 5.825 26.619
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
246 HETATM 241 H HOH A 81 8.528 10.512 12.563
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
247 HETATM 242 H HOH A 81 7.910 12.018 12.433
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
248 HETATM 243 O HOH A 81 7.692 11.043 12.422
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
249 HETATM 244 H HOH A 82 22.601 16.692 6.424
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
250 HETATM 245 H HOH A 82 23.006 18.263 6.241
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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251 HETATM 246 O HOH A 82 22.456 17.514 5.873
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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252 HETATM 247 H HOH A 83 28.848 14.366 20.694
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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253 HETATM 248 H HOH A 83 28.671 12.747 20.816
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
254 HETATM 249 O HOH A 83 28.186 13.617 20.732
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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255 HETATM 250 H HOH A 84 4.145 20.838 13.646
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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256 HETATM 251 H HOH A 84 3.174 21.209 14.905
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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257 HETATM 252 O HOH A 84 3.301 21.302 13.918
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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258 HETATM 253 H HOH A 85 36.314 14.381 30.404
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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259 HETATM 254 H HOH A 85 37.185 14.841 31.707
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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260 HETATM 255 O HOH A 85 37.063 14.128 31.017
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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261 HETATM 256 H HOH A 86 21.365 14.264 11.548
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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262 HETATM 257 H HOH A 86 22.773 14.009 10.762
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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263 HETATM 258 O HOH A 86 22.132 14.706 11.082
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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264 HETATM 259 H HOH A 87 34.896 11.110 8.540
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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265 HETATM 260 H HOH A 87 36.056 11.074 9.689
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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266 HETATM 261 O HOH A 87 35.880 11.172 8.710
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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267 HETATM 262 H HOH A 88 11.617 31.553 14.100
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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268 HETATM 263 H HOH A 88 10.061 31.062 14.041
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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269 HETATM 264 O HOH A 88 10.890 31.079 14.598
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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270 HETATM 265 H HOH A 89 9.644 23.483 39.343
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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271 HETATM 266 H HOH A 89 8.318 24.428 39.220
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
272 HETATM 267 O HOH A 89 9.108 24.063 38.729
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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273 HETATM 268 H HOH A 90 31.221 14.405 25.689
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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274 HETATM 269 H HOH A 90 29.903 13.620 25.129
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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275 HETATM 270 O HOH A 90 30.233 14.290 25.793
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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276 HETATM 271 H HOH A 91 0.698 39.943 24.679
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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277 HETATM 272 H HOH A 91 0.098 38.450 24.401
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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278 HETATM 273 O HOH A 91 0.927 38.973 24.595
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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279 HETATM 274 H HOH A 92 13.710 2.270 37.555
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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280 HETATM 275 H HOH A 92 14.712 1.320 38.428
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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281 HETATM 276 O HOH A 92 14.530 2.256 38.128
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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282 HETATM 277 H HOH A 93 30.810 22.813 33.200
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
283 HETATM 278 H HOH A 93 30.849 21.181 33.212
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
284 HETATM 279 O HOH A 93 30.253 21.983 33.223
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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diff changeset
285 HETATM 280 H HOH A 94 13.006 18.513 1.360
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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286 HETATM 281 H HOH A 94 12.193 17.841 2.607
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
287 HETATM 282 O HOH A 94 12.105 18.232 1.691
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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288 HETATM 283 H HOH A 95 34.249 6.193 20.751
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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289 HETATM 284 H HOH A 95 34.196 7.803 21.017
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
290 HETATM 285 O HOH A 95 33.803 6.921 21.273
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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diff changeset
291 HETATM 286 H HOH A 96 39.513 38.648 1.366
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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292 HETATM 287 H HOH A 96 39.946 37.719 2.638
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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293 HETATM 288 O HOH A 96 39.313 37.807 1.870
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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294 HETATM 289 H HOH A 97 39.580 22.335 30.984
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
295 HETATM 290 H HOH A 97 38.435 21.174 30.899
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
296 HETATM 291 O HOH A 97 39.351 21.440 30.601
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
297 HETATM 292 H HOH A 98 15.157 27.942 5.491
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
298 HETATM 293 H HOH A 98 14.011 26.781 5.409
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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diff changeset
299 HETATM 294 O HOH A 98 14.176 27.767 5.400
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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300 HETATM 295 H HOH A 99 12.832 12.991 17.051
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
301 HETATM 296 H HOH A 99 13.338 13.396 18.550
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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302 HETATM 297 O HOH A 99 12.771 12.763 18.023
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
303 HETATM 298 H HOH A 100 12.618 22.846 20.145
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
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304 HETATM 299 H HOH A 100 12.208 21.772 21.305
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
305 HETATM 300 O HOH A 100 12.469 22.720 21.126
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
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306 END