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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 73aae096eb9df31f7080b1a201882f1f1b571d9b"
author chemteam
date Wed, 14 Jul 2021 12:43:41 +0000
parents f4a1e92ca3d2
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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0
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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diff changeset
1 REMARK DIHEDRAL 6 0 7 11 $FC 60.0
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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2 REMARK DIHEDRAL 0 7 11 15 $FC -60.0
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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3 REMARK DIHEDRAL 7 11 15 4 $FC 60.0
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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4 REMARK DIHEDRAL 11 15 4 6 $FC -60.0
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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5 REMARK DIHEDRAL 15 4 6 0 $FC 60.0
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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6 REMARK DIHEDRAL 4 6 0 7 $FC -60.0
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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7 REMARK DATE: 10/24/19 2:43:11 CREATED BY USER: apache
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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8 ATOM 1 C1 BGLC 1 -0.782 1.463 0.380 1.00 1.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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9 ATOM 2 H1 BGLC 1 -0.775 1.400 1.492 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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10 ATOM 3 O1 BGLC 1 -1.337 2.710 0.046 1.00 0.50 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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11 ATOM 4 HO1 BGLC 1 -1.260 2.812 -0.905 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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12 ATOM 5 C5 BGLC 1 1.162 0.073 0.328 1.00 1.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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13 ATOM 6 H5 BGLC 1 1.149 0.033 1.445 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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14 ATOM 7 O5 BGLC 1 0.554 1.297 -0.113 1.00 1.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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15 ATOM 8 C2 BGLC 1 -1.643 0.339 -0.171 1.00 1.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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16 ATOM 9 H2 BGLC 1 -1.610 0.391 -1.286 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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17 ATOM 10 O2 BGLC 1 -3.001 0.466 0.233 1.00 0.50 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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18 ATOM 11 HO2 BGLC 1 -3.560 0.732 -0.506 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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19 ATOM 12 C3 BGLC 1 -1.070 -0.995 0.256 1.00 1.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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20 ATOM 13 H3 BGLC 1 -1.072 -1.034 1.374 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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21 ATOM 14 O3 BGLC 1 -1.854 -2.081 -0.221 1.00 0.50 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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22 ATOM 15 HO3 BGLC 1 -2.383 -2.412 0.516 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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23 ATOM 16 C4 BGLC 1 0.358 -1.094 -0.224 1.00 1.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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24 ATOM 17 H4 BGLC 1 0.373 -1.035 -1.339 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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25 ATOM 18 O4 BGLC 1 0.954 -2.322 0.160 1.00 0.50 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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26 ATOM 19 HO4 BGLC 1 0.664 -2.977 -0.495 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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27 ATOM 20 C6 BGLC 1 2.604 0.083 -0.133 1.00 1.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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28 ATOM 21 H61 BGLC 1 3.112 -0.856 0.180 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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29 ATOM 22 H62 BGLC 1 2.647 0.136 -1.245 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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30 ATOM 23 O6 BGLC 1 3.319 1.187 0.412 1.00 0.50 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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31 ATOM 24 HO6 BGLC 1 2.952 1.993 0.021 1.00 0.00 CARB
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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32 ATOM 25 OH2 TIP3 1 -1.328 -3.419 -6.761 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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33 ATOM 26 H1 TIP3 1 -1.476 -2.452 -6.760 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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34 ATOM 27 H2 TIP3 1 -2.081 -3.717 -7.300 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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35 ATOM 28 OH2 TIP3 2 -2.751 -4.194 -2.655 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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36 ATOM 29 H1 TIP3 2 -2.410 -4.676 -1.878 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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37 ATOM 30 H2 TIP3 2 -3.191 -4.916 -3.149 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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38 ATOM 31 OH2 TIP3 3 -10.493 -4.811 -1.639 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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39 ATOM 32 H1 TIP3 3 -10.464 -5.550 -1.006 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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40 ATOM 33 H2 TIP3 3 -9.554 -4.703 -1.869 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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41 ATOM 34 OH2 TIP3 4 0.924 -1.390 -4.659 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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42 ATOM 35 H1 TIP3 4 0.549 -2.192 -4.247 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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43 ATOM 36 H2 TIP3 4 1.486 -1.067 -3.955 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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44 ATOM 37 OH2 TIP3 5 -9.421 0.213 -3.466 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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45 ATOM 38 H1 TIP3 5 -9.600 -0.715 -3.737 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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46 ATOM 39 H2 TIP3 5 -8.730 0.063 -2.806 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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47 ATOM 40 OH2 TIP3 6 -13.015 -6.771 -7.637 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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48 ATOM 41 H1 TIP3 6 -12.753 -5.927 -7.249 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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49 ATOM 42 H2 TIP3 6 -13.837 -6.959 -7.155 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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50 ATOM 43 OH2 TIP3 7 -11.908 -4.446 -5.293 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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51 ATOM 44 H1 TIP3 7 -11.483 -5.300 -5.075 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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52 ATOM 45 H2 TIP3 7 -11.161 -3.835 -5.322 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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53 ATOM 46 OH2 TIP3 8 -1.850 4.034 -4.410 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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54 ATOM 47 H1 TIP3 8 -1.485 3.263 -4.889 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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55 ATOM 48 H2 TIP3 8 -2.319 3.641 -3.665 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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56 ATOM 49 OH2 TIP3 9 -3.889 -1.683 -2.187 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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57 ATOM 50 H1 TIP3 9 -3.574 -2.521 -2.585 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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58 ATOM 51 H2 TIP3 9 -3.180 -1.565 -1.530 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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59 ATOM 52 OH2 TIP3 10 4.717 -10.280 -1.662 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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60 ATOM 53 H1 TIP3 10 4.865 -9.558 -1.020 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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61 ATOM 54 H2 TIP3 10 5.323 -10.024 -2.384 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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62 ATOM 55 OH2 TIP3 11 -1.084 -7.429 -2.536 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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63 ATOM 56 H1 TIP3 11 -0.997 -8.398 -2.394 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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64 ATOM 57 H2 TIP3 11 -1.311 -7.418 -3.486 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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65 ATOM 58 OH2 TIP3 12 -7.587 -9.418 -5.123 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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66 ATOM 59 H1 TIP3 12 -7.565 -8.554 -5.584 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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67 ATOM 60 H2 TIP3 12 -8.016 -9.970 -5.806 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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68 ATOM 61 OH2 TIP3 13 0.096 -9.008 -6.840 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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diff changeset
69 ATOM 62 H1 TIP3 13 0.581 -9.248 -6.011 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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70 ATOM 63 H2 TIP3 13 0.815 -8.572 -7.338 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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71 ATOM 64 OH2 TIP3 14 -10.874 -6.888 -4.623 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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72 ATOM 65 H1 TIP3 14 -10.349 -7.478 -4.047 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
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diff changeset
73 ATOM 66 H2 TIP3 14 -10.752 -7.324 -5.494 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
74 ATOM 67 OH2 TIP3 15 -6.499 -5.457 -4.649 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
75 ATOM 68 H1 TIP3 15 -5.605 -5.788 -4.420 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
76 ATOM 69 H2 TIP3 15 -6.824 -6.152 -5.261 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
77 ATOM 70 OH2 TIP3 16 4.984 -8.526 0.548 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
78 ATOM 71 H1 TIP3 16 4.220 -7.958 0.308 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
79 ATOM 72 H2 TIP3 16 5.050 -8.342 1.500 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
80 ATOM 73 OH2 TIP3 17 -9.153 -10.247 -0.869 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
81 ATOM 74 H1 TIP3 17 -9.474 -9.719 -1.624 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
82 ATOM 75 H2 TIP3 17 -9.815 -10.024 -0.182 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
83 ATOM 76 OH2 TIP3 18 -1.832 -0.805 -7.507 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
84 ATOM 77 H1 TIP3 18 -2.073 -0.871 -8.455 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
85 ATOM 78 H2 TIP3 18 -2.333 -0.006 -7.249 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
86 ATOM 79 OH2 TIP3 19 -6.390 -2.509 -1.253 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
87 ATOM 80 H1 TIP3 19 -6.948 -1.775 -0.908 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
88 ATOM 81 H2 TIP3 19 -5.595 -2.024 -1.560 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
89 ATOM 82 OH2 TIP3 20 1.435 -9.457 -4.594 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
90 ATOM 83 H1 TIP3 20 1.441 -10.309 -4.112 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
91 ATOM 84 H2 TIP3 20 1.838 -8.864 -3.929 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
92 ATOM 85 OH2 TIP3 21 -9.357 -8.696 -3.163 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
93 ATOM 86 H1 TIP3 21 -8.769 -8.111 -2.635 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
94 ATOM 87 H2 TIP3 21 -8.709 -9.057 -3.811 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
95 ATOM 88 OH2 TIP3 22 -8.007 -0.437 -0.325 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
96 ATOM 89 H1 TIP3 22 -7.920 0.536 -0.247 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
97 ATOM 90 H2 TIP3 22 -8.922 -0.550 0.002 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
98 ATOM 91 OH2 TIP3 23 -11.441 -1.187 -9.053 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
99 ATOM 92 H1 TIP3 23 -11.791 -0.694 -9.819 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
100 ATOM 93 H2 TIP3 23 -11.912 -0.790 -8.311 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
101 ATOM 94 OH2 TIP3 24 2.237 -10.976 -0.624 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
102 ATOM 95 H1 TIP3 24 1.569 -11.044 -1.327 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
103 ATOM 96 H2 TIP3 24 3.030 -10.770 -1.165 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
104 ATOM 97 OH2 TIP3 25 -5.503 -12.769 -4.226 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
105 ATOM 98 H1 TIP3 25 -5.181 -13.687 -4.069 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
106 ATOM 99 H2 TIP3 25 -6.265 -12.722 -3.627 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
107 ATOM 100 OH2 TIP3 26 -0.477 2.432 -6.311 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
108 ATOM 101 H1 TIP3 26 -0.049 1.565 -6.505 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
109 ATOM 102 H2 TIP3 26 0.335 2.985 -6.219 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
110 ATOM 103 OH2 TIP3 27 0.766 0.103 -6.960 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
111 ATOM 104 H1 TIP3 27 0.020 -0.373 -7.359 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
112 ATOM 105 H2 TIP3 27 0.929 -0.449 -6.165 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
113 ATOM 106 OH2 TIP3 28 -2.945 -4.224 -8.912 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
114 ATOM 107 H1 TIP3 28 -3.634 -3.572 -9.158 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
115 ATOM 108 H2 TIP3 28 -2.366 -4.202 -9.692 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
116 ATOM 109 OH2 TIP3 29 -2.911 -5.817 -12.225 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
117 ATOM 110 H1 TIP3 29 -2.192 -5.518 -11.641 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
118 ATOM 111 H2 TIP3 29 -2.434 -6.106 -13.009 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
119 ATOM 112 OH2 TIP3 30 4.083 -4.413 -0.627 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
120 ATOM 113 H1 TIP3 30 3.580 -3.592 -0.698 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
121 ATOM 114 H2 TIP3 30 4.711 -4.302 -1.375 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
122 ATOM 115 OH2 TIP3 31 0.711 -4.038 -8.452 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
123 ATOM 116 H1 TIP3 31 0.026 -3.809 -7.779 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
124 ATOM 117 H2 TIP3 31 1.373 -4.466 -7.874 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
125 ATOM 118 OH2 TIP3 32 0.312 -5.962 1.348 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
126 ATOM 119 H1 TIP3 32 0.288 -5.151 1.900 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
127 ATOM 120 H2 TIP3 32 -0.376 -5.746 0.678 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
128 ATOM 121 OH2 TIP3 33 -7.884 -3.548 -6.107 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
129 ATOM 122 H1 TIP3 33 -8.126 -3.979 -6.959 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
130 ATOM 123 H2 TIP3 33 -7.345 -4.242 -5.674 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
131 ATOM 124 OH2 TIP3 34 -6.178 0.318 -3.586 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
132 ATOM 125 H1 TIP3 34 -6.452 0.202 -4.513 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
133 ATOM 126 H2 TIP3 34 -5.500 -0.364 -3.466 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
134 ATOM 127 OH2 TIP3 35 -7.894 -4.467 -2.468 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
135 ATOM 128 H1 TIP3 35 -7.349 -4.726 -3.245 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
136 ATOM 129 H2 TIP3 35 -7.328 -3.782 -2.044 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
137 ATOM 130 OH2 TIP3 36 -6.691 -0.819 2.255 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
138 ATOM 131 H1 TIP3 36 -7.198 -0.063 2.619 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
139 ATOM 132 H2 TIP3 36 -6.992 -0.799 1.336 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
140 ATOM 133 OH2 TIP3 37 -0.684 -4.942 -10.620 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
141 ATOM 134 H1 TIP3 37 -0.159 -4.560 -9.877 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
142 ATOM 135 H2 TIP3 37 -0.228 -4.533 -11.391 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
143 ATOM 136 OH2 TIP3 38 -9.779 -4.332 1.770 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
144 ATOM 137 H1 TIP3 38 -9.642 -3.459 2.197 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
145 ATOM 138 H2 TIP3 38 -10.720 -4.260 1.543 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
146 ATOM 139 OH2 TIP3 39 -3.076 1.691 -7.126 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
147 ATOM 140 H1 TIP3 39 -2.259 2.134 -6.833 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
148 ATOM 141 H2 TIP3 39 -3.255 2.132 -7.972 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
149 ATOM 142 OH2 TIP3 40 -8.528 1.210 2.646 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
150 ATOM 143 H1 TIP3 40 -8.423 1.755 1.846 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
151 ATOM 144 H2 TIP3 40 -9.377 1.504 3.012 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
152 ATOM 145 OH2 TIP3 41 3.228 -12.753 -10.054 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
153 ATOM 146 H1 TIP3 41 2.262 -12.697 -10.170 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
154 ATOM 147 H2 TIP3 41 3.552 -12.006 -10.608 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
155 ATOM 148 OH2 TIP3 42 -8.570 -4.535 -8.626 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
156 ATOM 149 H1 TIP3 42 -9.110 -3.940 -9.192 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
157 ATOM 150 H2 TIP3 42 -8.902 -5.397 -8.897 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
158 ATOM 151 OH2 TIP3 43 4.314 1.489 -11.915 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
159 ATOM 152 H1 TIP3 43 4.527 2.417 -12.122 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
160 ATOM 153 H2 TIP3 43 5.188 1.057 -11.958 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
161 ATOM 154 OH2 TIP3 44 -12.531 -2.276 0.310 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
162 ATOM 155 H1 TIP3 44 -13.147 -2.459 -0.423 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
163 ATOM 156 H2 TIP3 44 -12.616 -3.093 0.834 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
164 ATOM 157 OH2 TIP3 45 -12.646 0.944 -2.748 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
165 ATOM 158 H1 TIP3 45 -11.866 0.618 -3.218 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
166 ATOM 159 H2 TIP3 45 -12.239 1.258 -1.914 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
167 ATOM 160 OH2 TIP3 46 5.450 2.115 3.280 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
168 ATOM 161 H1 TIP3 46 5.227 1.668 2.456 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
169 ATOM 162 H2 TIP3 46 4.545 2.243 3.644 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
170 ATOM 163 OH2 TIP3 47 -3.312 4.488 -8.546 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
171 ATOM 164 H1 TIP3 47 -3.364 4.544 -9.524 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
172 ATOM 165 H2 TIP3 47 -3.592 5.381 -8.279 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
173 ATOM 166 OH2 TIP3 48 -9.515 4.326 -6.393 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
174 ATOM 167 H1 TIP3 48 -9.370 3.886 -5.525 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
175 ATOM 168 H2 TIP3 48 -10.035 3.607 -6.828 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
176 ATOM 169 OH2 TIP3 49 -0.595 4.197 -11.437 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
177 ATOM 170 H1 TIP3 49 -0.035 3.479 -11.803 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
178 ATOM 171 H2 TIP3 49 -0.423 4.090 -10.484 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
179 ATOM 172 OH2 TIP3 50 -0.581 4.123 -8.680 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
180 ATOM 173 H1 TIP3 50 -1.552 4.186 -8.568 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
181 ATOM 174 H2 TIP3 50 -0.349 3.489 -7.980 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
182 ATOM 175 OH2 TIP3 51 2.142 -7.087 3.307 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
183 ATOM 176 H1 TIP3 51 1.497 -6.702 2.688 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
184 ATOM 177 H2 TIP3 51 2.148 -8.023 3.028 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
185 ATOM 178 OH2 TIP3 52 -10.582 -0.413 0.780 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
186 ATOM 179 H1 TIP3 52 -10.251 -0.793 1.620 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
187 ATOM 180 H2 TIP3 52 -11.294 -1.062 0.564 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
188 ATOM 181 OH2 TIP3 53 -8.006 -12.380 -2.307 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
189 ATOM 182 H1 TIP3 53 -8.708 -12.430 -2.996 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
190 ATOM 183 H2 TIP3 53 -8.353 -11.637 -1.777 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
191 ATOM 184 OH2 TIP3 54 -3.544 -12.178 1.720 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
192 ATOM 185 H1 TIP3 54 -3.345 -13.005 2.212 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
193 ATOM 186 H2 TIP3 54 -4.273 -12.471 1.141 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
194 ATOM 187 OH2 TIP3 55 -0.360 -8.669 1.494 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
195 ATOM 188 H1 TIP3 55 -0.930 -8.771 2.292 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
196 ATOM 189 H2 TIP3 55 -0.252 -7.699 1.436 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
197 ATOM 190 OH2 TIP3 56 0.463 -3.875 -12.885 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
198 ATOM 191 H1 TIP3 56 -0.197 -3.608 -13.564 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
199 ATOM 192 H2 TIP3 56 0.817 -2.994 -12.653 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
200 ATOM 193 OH2 TIP3 57 -3.394 -10.169 -11.891 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
201 ATOM 194 H1 TIP3 57 -3.910 -10.419 -11.101 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
202 ATOM 195 H2 TIP3 57 -4.117 -9.901 -12.476 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
203 ATOM 196 OH2 TIP3 58 -7.901 -7.051 -1.494 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
204 ATOM 197 H1 TIP3 58 -8.588 -7.016 -0.793 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
205 ATOM 198 H2 TIP3 58 -7.888 -6.118 -1.792 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
206 ATOM 199 OH2 TIP3 59 -7.853 -7.075 -6.478 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
207 ATOM 200 H1 TIP3 59 -8.820 -7.140 -6.591 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
208 ATOM 201 H2 TIP3 59 -7.573 -7.329 -7.385 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
209 ATOM 202 OH2 TIP3 60 -2.427 -6.706 -7.842 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
210 ATOM 203 H1 TIP3 60 -2.647 -5.802 -8.163 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
211 ATOM 204 H2 TIP3 60 -1.761 -6.988 -8.494 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
212 ATOM 205 OH2 TIP3 61 -3.118 -6.595 3.165 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
213 ATOM 206 H1 TIP3 61 -3.582 -7.348 3.591 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
214 ATOM 207 H2 TIP3 61 -2.298 -6.575 3.698 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
215 ATOM 208 OH2 TIP3 62 -1.487 -7.349 -5.265 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
216 ATOM 209 H1 TIP3 62 -1.911 -6.937 -6.046 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
217 ATOM 210 H2 TIP3 62 -0.999 -8.062 -5.723 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
218 ATOM 211 OH2 TIP3 63 -10.067 -6.964 0.186 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
219 ATOM 212 H1 TIP3 63 -10.015 -6.466 1.015 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
220 ATOM 213 H2 TIP3 63 -10.428 -7.822 0.495 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
221 ATOM 214 OH2 TIP3 64 -6.091 -9.162 -13.233 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
222 ATOM 215 H1 TIP3 64 -6.609 -9.579 -12.519 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
223 ATOM 216 H2 TIP3 64 -6.739 -8.534 -13.595 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
224 ATOM 217 OH2 TIP3 65 -12.976 -10.182 -6.325 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
225 ATOM 218 H1 TIP3 65 -12.615 -10.199 -5.410 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
226 ATOM 219 H2 TIP3 65 -12.393 -9.509 -6.697 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
227 ATOM 220 OH2 TIP3 66 -12.428 -8.755 -10.567 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
228 ATOM 221 H1 TIP3 66 -11.671 -8.268 -10.946 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
229 ATOM 222 H2 TIP3 66 -13.038 -8.708 -11.314 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
230 ATOM 223 OH2 TIP3 67 -1.733 -5.756 -0.528 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
231 ATOM 224 H1 TIP3 67 -1.391 -6.347 -1.243 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
232 ATOM 225 H2 TIP3 67 -2.424 -6.337 -0.146 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
233 ATOM 226 OH2 TIP3 68 -4.765 -9.255 -5.581 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
234 ATOM 227 H1 TIP3 68 -5.671 -9.490 -5.305 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
235 ATOM 228 H2 TIP3 68 -4.225 -9.797 -4.972 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
236 ATOM 229 OH2 TIP3 69 -10.426 -8.001 -7.084 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
237 ATOM 230 H1 TIP3 69 -11.083 -7.780 -7.770 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
238 ATOM 231 H2 TIP3 69 -10.059 -8.861 -7.379 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
239 ATOM 232 OH2 TIP3 70 -7.271 -7.935 -8.997 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
240 ATOM 233 H1 TIP3 70 -6.300 -7.935 -8.861 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
241 ATOM 234 H2 TIP3 70 -7.381 -7.396 -9.815 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
242 ATOM 235 OH2 TIP3 71 -1.302 -10.125 -2.282 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
243 ATOM 236 H1 TIP3 71 -1.799 -10.174 -1.443 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
244 ATOM 237 H2 TIP3 71 -1.925 -10.520 -2.917 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
245 ATOM 238 OH2 TIP3 72 -7.853 -6.612 -11.276 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
246 ATOM 239 H1 TIP3 72 -8.591 -6.811 -11.869 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
247 ATOM 240 H2 TIP3 72 -7.147 -6.336 -11.897 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
248 ATOM 241 OH2 TIP3 73 2.636 5.209 4.067 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
249 ATOM 242 H1 TIP3 73 2.914 5.637 3.239 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
250 ATOM 243 H2 TIP3 73 3.357 5.459 4.674 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
251 ATOM 244 OH2 TIP3 74 -9.751 -1.890 3.126 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
252 ATOM 245 H1 TIP3 74 -8.965 -1.753 3.684 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
253 ATOM 246 H2 TIP3 74 -10.462 -1.806 3.791 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
254 ATOM 247 OH2 TIP3 75 -4.068 -6.488 -3.645 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
255 ATOM 248 H1 TIP3 75 -3.518 -7.086 -4.176 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
256 ATOM 249 H2 TIP3 75 -4.410 -7.097 -2.955 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
257 ATOM 250 OH2 TIP3 76 -9.110 -10.499 -7.261 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
258 ATOM 251 H1 TIP3 76 -9.696 -11.277 -7.164 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
259 ATOM 252 H2 TIP3 76 -8.293 -10.916 -7.578 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
260 ATOM 253 OH2 TIP3 77 -5.283 -7.935 -1.604 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
261 ATOM 254 H1 TIP3 77 -6.138 -7.473 -1.484 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
262 ATOM 255 H2 TIP3 77 -4.766 -7.666 -0.815 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
263 ATOM 256 OH2 TIP3 78 -4.870 -2.301 -9.572 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
264 ATOM 257 H1 TIP3 78 -5.568 -2.768 -10.084 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
265 ATOM 258 H2 TIP3 78 -5.353 -2.109 -8.733 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
266 ATOM 259 OH2 TIP3 79 -0.709 -9.540 -11.746 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
267 ATOM 260 H1 TIP3 79 -1.656 -9.783 -11.859 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
268 ATOM 261 H2 TIP3 79 -0.767 -8.795 -11.119 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
269 ATOM 262 OH2 TIP3 80 -0.455 -7.576 -9.771 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
270 ATOM 263 H1 TIP3 80 0.431 -7.633 -9.366 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
271 ATOM 264 H2 TIP3 80 -0.437 -6.678 -10.165 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
272 ATOM 265 OH2 TIP3 81 -9.409 -2.506 -4.064 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
273 ATOM 266 H1 TIP3 81 -8.906 -2.789 -4.856 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
274 ATOM 267 H2 TIP3 81 -9.106 -3.153 -3.409 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
275 ATOM 268 OH2 TIP3 82 -2.715 -0.821 -10.086 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
276 ATOM 269 H1 TIP3 82 -3.057 0.101 -10.057 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
277 ATOM 270 H2 TIP3 82 -3.542 -1.339 -9.964 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
278 ATOM 271 OH2 TIP3 83 -12.718 -4.503 1.983 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
279 ATOM 272 H1 TIP3 83 -12.360 -4.876 2.816 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
280 ATOM 273 H2 TIP3 83 -13.470 -5.102 1.794 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
281 ATOM 274 OH2 TIP3 84 -5.227 -4.869 3.526 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
282 ATOM 275 H1 TIP3 84 -5.820 -5.113 2.798 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
283 ATOM 276 H2 TIP3 84 -4.423 -5.385 3.309 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
284 ATOM 277 OH2 TIP3 85 4.344 -6.984 -9.928 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
285 ATOM 278 H1 TIP3 85 3.983 -7.202 -10.823 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
286 ATOM 279 H2 TIP3 85 4.539 -6.036 -10.097 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
287 ATOM 280 OH2 TIP3 86 4.662 -1.369 2.694 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
288 ATOM 281 H1 TIP3 86 4.032 -0.647 2.569 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
289 ATOM 282 H2 TIP3 86 5.141 -1.387 1.836 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
290 ATOM 283 OH2 TIP3 87 3.201 1.637 -9.403 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
291 ATOM 284 H1 TIP3 87 2.533 0.963 -9.227 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
292 ATOM 285 H2 TIP3 87 3.442 1.456 -10.336 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
293 ATOM 286 OH2 TIP3 88 0.151 -3.451 -2.917 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
294 ATOM 287 H1 TIP3 88 -0.811 -3.587 -2.878 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
295 ATOM 288 H2 TIP3 88 0.444 -4.252 -3.397 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
296 ATOM 289 OH2 TIP3 89 -7.178 0.608 -6.301 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
297 ATOM 290 H1 TIP3 89 -6.898 0.851 -7.195 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
298 ATOM 291 H2 TIP3 89 -8.136 0.521 -6.399 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
299 ATOM 292 OH2 TIP3 90 -11.945 -4.474 -11.813 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
300 ATOM 293 H1 TIP3 90 -11.270 -4.000 -11.279 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
301 ATOM 294 H2 TIP3 90 -12.773 -4.137 -11.427 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
302 ATOM 295 OH2 TIP3 91 -6.258 -1.752 -7.358 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
303 ATOM 296 H1 TIP3 91 -6.439 -1.001 -6.773 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
304 ATOM 297 H2 TIP3 91 -6.828 -2.437 -6.953 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
305 ATOM 298 OH2 TIP3 92 -5.058 2.675 -0.460 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
306 ATOM 299 H1 TIP3 92 -4.415 3.314 -0.835 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
307 ATOM 300 H2 TIP3 92 -4.651 2.495 0.404 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
308 ATOM 301 OH2 TIP3 93 -6.875 3.389 -7.313 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
309 ATOM 302 H1 TIP3 93 -7.435 2.958 -6.647 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
310 ATOM 303 H2 TIP3 93 -5.996 3.276 -6.920 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
311 ATOM 304 OH2 TIP3 94 0.801 -1.107 -12.390 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
312 ATOM 305 H1 TIP3 94 1.040 -1.172 -11.435 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
313 ATOM 306 H2 TIP3 94 -0.155 -0.885 -12.345 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
314 ATOM 307 OH2 TIP3 95 5.046 4.178 -11.996 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
315 ATOM 308 H1 TIP3 95 5.678 4.839 -11.647 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
316 ATOM 309 H2 TIP3 95 4.215 4.561 -11.638 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
317 ATOM 310 OH2 TIP3 96 -10.896 -9.434 1.236 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
318 ATOM 311 H1 TIP3 96 -11.681 -9.100 1.725 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
319 ATOM 312 H2 TIP3 96 -10.718 -10.241 1.752 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
320 ATOM 313 OH2 TIP3 97 1.641 -1.802 -9.937 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
321 ATOM 314 H1 TIP3 97 1.211 -2.480 -9.386 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
322 ATOM 315 H2 TIP3 97 2.562 -1.863 -9.620 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
323 ATOM 316 OH2 TIP3 98 -11.295 2.047 -0.566 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
324 ATOM 317 H1 TIP3 98 -11.009 1.237 -0.092 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
325 ATOM 318 H2 TIP3 98 -11.082 2.735 0.085 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
326 ATOM 319 OH2 TIP3 99 -4.922 0.164 -13.084 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
327 ATOM 320 H1 TIP3 99 -5.112 -0.273 -13.929 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
328 ATOM 321 H2 TIP3 99 -5.795 0.158 -12.662 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
329 ATOM 322 OH2 TIP3 100 -6.831 0.357 -10.576 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
330 ATOM 323 H1 TIP3 100 -6.165 -0.134 -10.086 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
331 ATOM 324 H2 TIP3 100 -6.558 1.289 -10.435 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
332 ATOM 325 OH2 TIP3 101 -10.026 -3.067 -10.420 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
333 ATOM 326 H1 TIP3 101 -10.450 -2.344 -9.899 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
334 ATOM 327 H2 TIP3 101 -9.542 -2.576 -11.109 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
335 ATOM 328 OH2 TIP3 102 -2.469 -10.055 0.259 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
336 ATOM 329 H1 TIP3 102 -1.628 -9.813 0.693 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
337 ATOM 330 H2 TIP3 102 -2.786 -10.806 0.807 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
338 ATOM 331 OH2 TIP3 103 -1.221 -10.542 -8.634 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
339 ATOM 332 H1 TIP3 103 -1.280 -9.867 -9.326 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
340 ATOM 333 H2 TIP3 103 -0.800 -10.014 -7.916 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
341 ATOM 334 OH2 TIP3 104 -3.722 1.687 -10.054 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
342 ATOM 335 H1 TIP3 104 -4.556 2.196 -10.031 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
343 ATOM 336 H2 TIP3 104 -3.370 1.969 -10.923 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
344 ATOM 337 OH2 TIP3 105 -4.685 -8.248 -8.105 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
345 ATOM 338 H1 TIP3 105 -3.911 -7.649 -8.031 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
346 ATOM 339 H2 TIP3 105 -4.724 -8.578 -7.177 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
347 ATOM 340 OH2 TIP3 106 -3.591 -7.476 0.539 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
348 ATOM 341 H1 TIP3 106 -3.499 -7.242 1.485 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
349 ATOM 342 H2 TIP3 106 -3.288 -8.409 0.522 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
350 ATOM 343 OH2 TIP3 107 -3.481 -11.775 -7.607 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
351 ATOM 344 H1 TIP3 107 -3.450 -11.349 -6.738 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
352 ATOM 345 H2 TIP3 107 -2.678 -11.391 -8.022 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
353 ATOM 346 OH2 TIP3 108 -6.136 2.942 -9.953 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
354 ATOM 347 H1 TIP3 108 -6.147 3.834 -10.365 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
355 ATOM 348 H2 TIP3 108 -6.419 3.143 -9.043 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
356 ATOM 349 OH2 TIP3 109 -7.513 -10.093 -10.878 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
357 ATOM 350 H1 TIP3 109 -7.689 -9.384 -10.233 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
358 ATOM 351 H2 TIP3 109 -6.699 -10.472 -10.490 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
359 ATOM 352 OH2 TIP3 110 2.170 -9.553 1.836 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
360 ATOM 353 H1 TIP3 110 1.212 -9.371 1.730 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
361 ATOM 354 H2 TIP3 110 2.360 -9.873 0.933 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
362 ATOM 355 OH2 TIP3 111 0.891 -5.817 -4.276 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
363 ATOM 356 H1 TIP3 111 0.053 -6.286 -4.430 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
364 ATOM 357 H2 TIP3 111 1.367 -6.449 -3.696 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
365 ATOM 358 OH2 TIP3 112 -9.327 0.255 -11.721 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
366 ATOM 359 H1 TIP3 112 -8.493 0.325 -11.204 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
367 ATOM 360 H2 TIP3 112 -9.074 -0.521 -12.260 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
368 ATOM 361 OH2 TIP3 113 -10.950 -7.139 -12.294 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
369 ATOM 362 H1 TIP3 113 -11.180 -6.195 -12.208 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
370 ATOM 363 H2 TIP3 113 -10.956 -7.257 -13.261 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
371 ATOM 364 OH2 TIP3 114 2.336 3.703 -2.429 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
372 ATOM 365 H1 TIP3 114 2.168 4.366 -3.131 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
373 ATOM 366 H2 TIP3 114 3.316 3.695 -2.415 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
374 ATOM 367 OH2 TIP3 115 -10.145 -12.514 -4.077 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
375 ATOM 368 H1 TIP3 115 -10.223 -12.449 -5.051 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
376 ATOM 369 H2 TIP3 115 -10.525 -13.411 -3.963 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
377 ATOM 370 OH2 TIP3 116 -10.824 2.284 -7.529 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
378 ATOM 371 H1 TIP3 116 -11.619 2.390 -6.973 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
379 ATOM 372 H2 TIP3 116 -11.147 2.519 -8.424 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
380 ATOM 373 OH2 TIP3 117 -11.656 4.481 4.034 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
381 ATOM 374 H1 TIP3 117 -11.068 4.393 4.810 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
382 ATOM 375 H2 TIP3 117 -11.611 3.556 3.711 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
383 ATOM 376 OH2 TIP3 118 -3.349 2.354 -12.728 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
384 ATOM 377 H1 TIP3 118 -4.008 1.647 -12.906 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
385 ATOM 378 H2 TIP3 118 -2.787 2.255 -13.512 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
386 ATOM 379 OH2 TIP3 119 -0.284 0.799 3.908 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
387 ATOM 380 H1 TIP3 119 -0.981 0.304 4.384 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
388 ATOM 381 H2 TIP3 119 -0.021 1.417 4.605 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
389 ATOM 382 OH2 TIP3 120 1.110 2.233 -12.334 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
390 ATOM 383 H1 TIP3 120 1.415 1.326 -12.461 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
391 ATOM 384 H2 TIP3 120 1.681 2.731 -12.951 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
392 ATOM 385 OH2 TIP3 121 -11.956 -2.146 4.820 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
393 ATOM 386 H1 TIP3 121 -11.721 -3.091 4.764 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
394 ATOM 387 H2 TIP3 121 -12.840 -2.178 4.400 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
395 ATOM 388 OH2 TIP3 122 -8.316 -2.141 -12.574 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
396 ATOM 389 H1 TIP3 122 -7.656 -2.628 -12.043 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
397 ATOM 390 H2 TIP3 122 -8.148 -2.541 -13.456 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
398 ATOM 391 OH2 TIP3 123 -5.629 -2.234 4.359 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
399 ATOM 392 H1 TIP3 123 -5.808 -1.683 3.567 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
400 ATOM 393 H2 TIP3 123 -5.376 -3.088 3.967 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
401 ATOM 394 OH2 TIP3 124 -1.895 -0.865 -12.659 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
402 ATOM 395 H1 TIP3 124 -2.200 -0.965 -11.736 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
403 ATOM 396 H2 TIP3 124 -2.703 -0.541 -13.087 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
404 ATOM 397 OH2 TIP3 125 -11.302 -4.865 4.424 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
405 ATOM 398 H1 TIP3 125 -10.375 -5.085 4.251 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
406 ATOM 399 H2 TIP3 125 -11.337 -4.847 5.403 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
407 ATOM 400 OH2 TIP3 126 -6.740 -3.756 -10.913 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
408 ATOM 401 H1 TIP3 126 -7.250 -4.312 -10.301 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
409 ATOM 402 H2 TIP3 126 -6.288 -4.433 -11.466 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
410 ATOM 403 OH2 TIP3 127 -7.476 -5.897 1.698 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
411 ATOM 404 H1 TIP3 127 -8.226 -5.265 1.693 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
412 ATOM 405 H2 TIP3 127 -6.847 -5.454 1.084 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
413 ATOM 406 OH2 TIP3 128 -5.621 -5.638 -12.573 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
414 ATOM 407 H1 TIP3 128 -5.658 -6.067 -13.435 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
415 ATOM 408 H2 TIP3 128 -4.651 -5.664 -12.390 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
416 ATOM 409 OH2 TIP3 129 -2.192 -3.090 5.101 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
417 ATOM 410 H1 TIP3 129 -1.427 -3.629 4.880 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
418 ATOM 411 H2 TIP3 129 -2.790 -3.743 5.498 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
419 ATOM 412 OH2 TIP3 130 -6.873 -8.434 2.491 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
420 ATOM 413 H1 TIP3 130 -6.804 -8.964 1.669 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
421 ATOM 414 H2 TIP3 130 -7.087 -7.545 2.125 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
422 ATOM 415 OH2 TIP3 131 -6.616 -9.782 0.059 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
423 ATOM 416 H1 TIP3 131 -6.152 -9.285 -0.644 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
424 ATOM 417 H2 TIP3 131 -7.519 -9.867 -0.315 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
425 ATOM 418 OH2 TIP3 132 -5.584 -4.658 0.255 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
426 ATOM 419 H1 TIP3 132 -4.652 -4.727 0.027 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
427 ATOM 420 H2 TIP3 132 -5.861 -3.860 -0.245 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
428 ATOM 421 OH2 TIP3 133 -0.937 -6.780 4.965 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
429 ATOM 422 H1 TIP3 133 -0.578 -7.669 4.826 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
430 ATOM 423 H2 TIP3 133 -0.146 -6.271 5.222 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
431 ATOM 424 OH2 TIP3 134 0.642 -3.787 3.046 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
432 ATOM 425 H1 TIP3 134 0.442 -2.972 2.566 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
433 ATOM 426 H2 TIP3 134 1.628 -3.752 3.047 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
434 ATOM 427 OH2 TIP3 135 -8.456 -7.785 4.785 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
435 ATOM 428 H1 TIP3 135 -9.285 -8.302 4.676 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
436 ATOM 429 H2 TIP3 135 -8.035 -7.903 3.911 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
437 ATOM 430 OH2 TIP3 136 -5.891 -12.425 0.182 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
438 ATOM 431 H1 TIP3 136 -6.039 -11.456 0.261 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
439 ATOM 432 H2 TIP3 136 -6.143 -12.569 -0.739 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
440 ATOM 433 OH2 TIP3 137 -4.588 -8.743 4.050 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
441 ATOM 434 H1 TIP3 137 -5.034 -8.932 4.899 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
442 ATOM 435 H2 TIP3 137 -5.376 -8.667 3.469 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
443 ATOM 436 OH2 TIP3 138 -1.865 -9.284 3.609 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
444 ATOM 437 H1 TIP3 138 -2.809 -9.315 3.859 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
445 ATOM 438 H2 TIP3 138 -1.453 -9.937 4.209 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
446 ATOM 439 OH2 TIP3 139 -0.349 -10.836 5.348 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
447 ATOM 440 H1 TIP3 139 -0.696 -11.717 5.521 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
448 ATOM 441 H2 TIP3 139 -0.590 -10.354 6.173 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
449 ATOM 442 OH2 TIP3 140 -10.542 -9.538 4.619 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
450 ATOM 443 H1 TIP3 140 -10.525 -10.310 4.014 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
451 ATOM 444 H2 TIP3 140 -10.422 -9.999 5.478 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
452 ATOM 445 OH2 TIP3 141 -5.042 -11.613 4.909 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
453 ATOM 446 H1 TIP3 141 -4.787 -11.494 3.987 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
454 ATOM 447 H2 TIP3 141 -5.685 -10.881 5.064 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
455 ATOM 448 OH2 TIP3 142 -5.858 5.537 -10.796 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
456 ATOM 449 H1 TIP3 142 -4.909 5.371 -10.990 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
457 ATOM 450 H2 TIP3 142 -6.083 6.136 -11.521 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
458 ATOM 451 OH2 TIP3 143 -12.106 -0.105 -11.493 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
459 ATOM 452 H1 TIP3 143 -11.166 0.172 -11.551 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
460 ATOM 453 H2 TIP3 143 -12.245 -0.450 -12.385 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
461 ATOM 454 OH2 TIP3 144 -12.439 3.065 -5.306 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
462 ATOM 455 H1 TIP3 144 -13.356 2.870 -5.055 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
463 ATOM 456 H2 TIP3 144 -12.041 3.204 -4.431 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
464 ATOM 457 OH2 TIP3 145 5.045 4.025 -2.139 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
465 ATOM 458 H1 TIP3 145 5.172 4.689 -1.436 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
466 ATOM 459 H2 TIP3 145 5.918 4.044 -2.569 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
467 ATOM 460 OH2 TIP3 146 2.908 -0.847 5.581 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
468 ATOM 461 H1 TIP3 146 2.016 -0.662 5.943 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
469 ATOM 462 H2 TIP3 146 3.413 -0.101 5.961 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
470 ATOM 463 OH2 TIP3 147 4.275 -2.421 -9.040 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
471 ATOM 464 H1 TIP3 147 5.011 -1.777 -8.989 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
472 ATOM 465 H2 TIP3 147 4.467 -3.000 -8.273 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
473 ATOM 466 OH2 TIP3 148 4.844 -4.449 -7.185 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
474 ATOM 467 H1 TIP3 148 3.974 -4.787 -6.879 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
475 ATOM 468 H2 TIP3 148 5.332 -4.309 -6.348 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
476 ATOM 469 OH2 TIP3 149 4.833 -1.503 -2.005 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
477 ATOM 470 H1 TIP3 149 5.205 -2.255 -2.502 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
478 ATOM 471 H2 TIP3 149 5.144 -0.731 -2.520 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
479 ATOM 472 OH2 TIP3 150 4.749 -4.405 -10.838 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
480 ATOM 473 H1 TIP3 150 4.067 -4.201 -11.490 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
481 ATOM 474 H2 TIP3 150 4.585 -3.691 -10.181 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
482 ATOM 475 OH2 TIP3 151 3.398 -7.265 -12.429 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
483 ATOM 476 H1 TIP3 151 3.208 -6.694 -13.193 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
484 ATOM 477 H2 TIP3 151 2.868 -8.059 -12.649 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
485 ATOM 478 OH2 TIP3 152 2.303 -5.529 -6.658 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
486 ATOM 479 H1 TIP3 152 2.180 -6.444 -6.956 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
487 ATOM 480 H2 TIP3 152 1.841 -5.536 -5.790 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
488 ATOM 481 OH2 TIP3 153 -12.830 -3.899 -2.719 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
489 ATOM 482 H1 TIP3 153 -12.569 -3.802 -3.654 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
490 ATOM 483 H2 TIP3 153 -11.961 -4.025 -2.279 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
491 ATOM 484 OH2 TIP3 154 3.333 -3.700 3.131 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
492 ATOM 485 H1 TIP3 154 3.930 -4.434 2.871 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
493 ATOM 486 H2 TIP3 154 3.868 -2.903 2.923 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
494 ATOM 487 OH2 TIP3 155 4.627 -6.064 2.790 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
495 ATOM 488 H1 TIP3 155 3.737 -6.425 2.992 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
496 ATOM 489 H2 TIP3 155 5.186 -6.803 3.112 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
497 ATOM 490 OH2 TIP3 156 1.765 -9.431 -12.899 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
498 ATOM 491 H1 TIP3 156 2.326 -10.124 -12.513 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
499 ATOM 492 H2 TIP3 156 0.923 -9.555 -12.407 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
500 ATOM 493 OH2 TIP3 157 2.135 -7.961 -8.406 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
501 ATOM 494 H1 TIP3 157 2.476 -8.881 -8.305 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
502 ATOM 495 H2 TIP3 157 2.880 -7.561 -8.898 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
503 ATOM 496 OH2 TIP3 158 2.511 -7.594 -2.824 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
504 ATOM 497 H1 TIP3 158 3.481 -7.513 -2.971 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
505 ATOM 498 H2 TIP3 158 2.478 -7.453 -1.859 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
506 ATOM 499 OH2 TIP3 159 2.866 -6.825 -0.119 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
507 ATOM 500 H1 TIP3 159 2.034 -6.558 0.304 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
508 ATOM 501 H2 TIP3 159 3.305 -5.955 -0.256 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
509 ATOM 502 OH2 TIP3 160 -12.706 -8.697 3.225 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
510 ATOM 503 H1 TIP3 160 -11.949 -8.902 3.807 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
511 ATOM 504 H2 TIP3 160 -13.443 -8.930 3.825 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
512 ATOM 505 OH2 TIP3 161 5.760 -12.221 4.939 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
513 ATOM 506 H1 TIP3 161 5.341 -13.081 4.720 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
514 ATOM 507 H2 TIP3 161 5.254 -11.617 4.353 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
515 ATOM 508 OH2 TIP3 162 2.941 -10.597 -8.043 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
516 ATOM 509 H1 TIP3 162 2.997 -11.030 -7.172 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
517 ATOM 510 H2 TIP3 162 2.663 -11.335 -8.605 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
518 ATOM 511 OH2 TIP3 163 -11.634 -10.172 -3.966 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
519 ATOM 512 H1 TIP3 163 -11.178 -11.024 -3.827 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
520 ATOM 513 H2 TIP3 163 -11.017 -9.558 -3.535 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
521 ATOM 514 OH2 TIP3 164 -13.299 -6.551 -3.242 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
522 ATOM 515 H1 TIP3 164 -12.420 -6.777 -3.595 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
523 ATOM 516 H2 TIP3 164 -13.143 -5.644 -2.909 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
524 ATOM 517 OH2 TIP3 165 4.341 -10.706 3.193 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
525 ATOM 518 H1 TIP3 165 3.495 -10.231 3.065 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
526 ATOM 519 H2 TIP3 165 4.254 -11.364 2.470 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
527 ATOM 520 OH2 TIP3 166 4.104 -10.650 -11.515 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
528 ATOM 521 H1 TIP3 166 4.358 -10.857 -12.432 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
529 ATOM 522 H2 TIP3 166 4.901 -10.189 -11.189 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
530 ATOM 523 OH2 TIP3 167 -13.359 -11.011 -9.300 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
531 ATOM 524 H1 TIP3 167 -13.347 -10.839 -8.353 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
532 ATOM 525 H2 TIP3 167 -12.833 -10.256 -9.656 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
533 ATOM 526 OH2 TIP3 168 1.621 4.126 -6.440 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
534 ATOM 527 H1 TIP3 168 2.350 4.151 -7.092 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
535 ATOM 528 H2 TIP3 168 1.977 4.657 -5.709 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
536 ATOM 529 OH2 TIP3 169 -11.263 1.784 3.683 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
537 ATOM 530 H1 TIP3 169 -11.857 1.153 3.260 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
538 ATOM 531 H2 TIP3 169 -11.496 1.661 4.616 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
539 ATOM 532 OH2 TIP3 170 -7.778 2.304 0.121 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
540 ATOM 533 H1 TIP3 170 -8.022 3.237 -0.054 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
541 ATOM 534 H2 TIP3 170 -6.805 2.368 0.043 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
542 ATOM 535 OH2 TIP3 171 -4.191 3.801 2.993 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
543 ATOM 536 H1 TIP3 171 -3.988 3.179 3.732 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
544 ATOM 537 H2 TIP3 171 -3.302 4.158 2.819 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
545 ATOM 538 OH2 TIP3 172 -1.726 4.911 2.383 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
546 ATOM 539 H1 TIP3 172 -1.198 4.217 1.959 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
547 ATOM 540 H2 TIP3 172 -1.160 5.171 3.144 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
548 ATOM 541 OH2 TIP3 173 3.707 -12.474 1.191 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
549 ATOM 542 H1 TIP3 173 3.086 -11.963 0.627 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
550 ATOM 543 H2 TIP3 173 3.170 -13.246 1.413 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
551 ATOM 544 OH2 TIP3 174 -11.075 5.258 0.481 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
552 ATOM 545 H1 TIP3 174 -12.024 5.460 0.371 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
553 ATOM 546 H2 TIP3 174 -10.873 5.799 1.266 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
554 ATOM 547 OH2 TIP3 175 -8.381 4.946 -0.408 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
555 ATOM 548 H1 TIP3 175 -9.318 5.091 -0.160 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
556 ATOM 549 H2 TIP3 175 -8.327 5.429 -1.257 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
557 ATOM 550 OH2 TIP3 176 -3.485 4.572 -1.755 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
558 ATOM 551 H1 TIP3 176 -4.004 5.181 -2.291 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
559 ATOM 552 H2 TIP3 176 -3.215 5.151 -1.009 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
560 ATOM 553 OH2 TIP3 177 1.659 4.839 -0.068 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
561 ATOM 554 H1 TIP3 177 1.219 5.576 -0.500 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
562 ATOM 555 H2 TIP3 177 1.799 4.240 -0.835 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
563 ATOM 556 OH2 TIP3 178 -11.124 3.706 -2.866 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
564 ATOM 557 H1 TIP3 178 -11.219 3.218 -2.024 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
565 ATOM 558 H2 TIP3 178 -10.270 3.358 -3.193 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
566 ATOM 559 OH2 TIP3 179 -8.860 2.816 -4.192 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
567 ATOM 560 H1 TIP3 179 -9.043 1.862 -4.026 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
568 ATOM 561 H2 TIP3 179 -7.997 2.919 -3.734 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
569 ATOM 562 OH2 TIP3 180 -6.406 2.956 -2.983 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
570 ATOM 563 H1 TIP3 180 -6.239 2.010 -3.206 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
571 ATOM 564 H2 TIP3 180 -6.068 2.961 -2.068 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
572 ATOM 565 OH2 TIP3 181 -3.172 -11.161 -4.284 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
573 ATOM 566 H1 TIP3 181 -3.880 -11.828 -4.179 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
574 ATOM 567 H2 TIP3 181 -2.413 -11.702 -4.601 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
575 ATOM 568 OH2 TIP3 182 1.978 -11.939 -3.572 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
576 ATOM 569 H1 TIP3 182 2.654 -11.949 -4.275 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
577 ATOM 570 H2 TIP3 182 1.590 -12.827 -3.688 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
578 ATOM 571 OH2 TIP3 183 3.694 -12.250 -5.772 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
579 ATOM 572 H1 TIP3 183 4.326 -12.978 -5.758 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
580 ATOM 573 H2 TIP3 183 4.317 -11.481 -5.744 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
581 ATOM 574 OH2 TIP3 184 -10.773 -12.735 -6.777 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
582 ATOM 575 H1 TIP3 184 -11.736 -12.834 -6.687 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
583 ATOM 576 H2 TIP3 184 -10.546 -13.565 -7.230 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
584 ATOM 577 OH2 TIP3 185 -12.140 -12.787 -11.246 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
585 ATOM 578 H1 TIP3 185 -11.348 -12.238 -11.439 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
586 ATOM 579 H2 TIP3 185 -12.526 -12.295 -10.496 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
587 ATOM 580 OH2 TIP3 186 -6.277 -11.982 -6.826 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
588 ATOM 581 H1 TIP3 186 -5.385 -12.148 -7.163 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
589 ATOM 582 H2 TIP3 186 -6.180 -12.292 -5.906 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
590 ATOM 583 OH2 TIP3 187 -0.979 -12.515 -5.234 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
591 ATOM 584 H1 TIP3 187 -0.332 -12.294 -5.912 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
592 ATOM 585 H2 TIP3 187 -0.468 -13.143 -4.699 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
593 ATOM 586 OH2 TIP3 188 0.551 -12.534 -9.474 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
594 ATOM 587 H1 TIP3 188 -0.085 -11.809 -9.322 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
595 ATOM 588 H2 TIP3 188 0.698 -12.870 -8.560 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
596 ATOM 589 OH2 TIP3 189 -11.598 3.468 -9.915 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
597 ATOM 590 H1 TIP3 189 -12.513 3.138 -10.036 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
598 ATOM 591 H2 TIP3 189 -11.750 4.433 -9.995 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
599 ATOM 592 OH2 TIP3 190 -9.945 -11.262 -11.855 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
600 ATOM 593 H1 TIP3 190 -9.763 -11.011 -12.771 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
601 ATOM 594 H2 TIP3 190 -9.137 -10.940 -11.409 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
602 ATOM 595 OH2 TIP3 191 -5.014 -10.490 -9.657 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
603 ATOM 596 H1 TIP3 191 -4.724 -11.115 -8.970 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
604 ATOM 597 H2 TIP3 191 -4.914 -9.644 -9.170 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
605 ATOM 598 OH2 TIP3 192 -3.286 4.678 -11.287 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
606 ATOM 599 H1 TIP3 192 -2.308 4.753 -11.383 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
607 ATOM 600 H2 TIP3 192 -3.415 3.924 -11.904 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
608 ATOM 601 OH2 TIP3 193 3.637 4.110 -8.391 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
609 ATOM 602 H1 TIP3 193 3.487 3.182 -8.697 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
610 ATOM 603 H2 TIP3 193 3.478 4.599 -9.223 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
611 ATOM 604 OH2 TIP3 194 -10.466 -11.734 3.004 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
612 ATOM 605 H1 TIP3 194 -11.148 -12.394 2.839 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
613 ATOM 606 H2 TIP3 194 -9.833 -12.233 3.568 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
614 ATOM 607 OH2 TIP3 195 -8.668 -13.132 4.613 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
615 ATOM 608 H1 TIP3 195 -7.724 -13.115 4.818 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
616 ATOM 609 H2 TIP3 195 -8.843 -14.091 4.720 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
617 ATOM 610 OH2 TIP3 196 -9.877 2.972 -12.209 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
618 ATOM 611 H1 TIP3 196 -10.420 3.105 -11.414 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
619 ATOM 612 H2 TIP3 196 -9.584 2.051 -12.099 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
620 ATOM 613 OH2 TIP3 197 2.782 2.477 3.757 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
621 ATOM 614 H1 TIP3 197 2.030 2.176 3.227 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
622 ATOM 615 H2 TIP3 197 2.600 3.436 3.850 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
623 ATOM 616 OH2 TIP3 198 8.272 -4.852 -1.564 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
624 ATOM 617 H1 TIP3 198 8.352 -5.492 -0.832 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
625 ATOM 618 H2 TIP3 198 9.212 -4.688 -1.781 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
626 ATOM 619 OH2 TIP3 199 9.472 -0.277 -3.405 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
627 ATOM 620 H1 TIP3 199 9.097 -1.142 -3.648 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
628 ATOM 621 H2 TIP3 199 10.416 -0.510 -3.283 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
629 ATOM 622 OH2 TIP3 200 6.309 -6.745 -7.934 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
630 ATOM 623 H1 TIP3 200 6.014 -5.855 -7.663 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
631 ATOM 624 H2 TIP3 200 5.575 -6.984 -8.526 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
632 ATOM 625 OH2 TIP3 201 6.819 -4.340 -5.135 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
633 ATOM 626 H1 TIP3 201 7.147 -5.251 -4.985 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
634 ATOM 627 H2 TIP3 201 7.629 -3.811 -4.965 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
635 ATOM 628 OH2 TIP3 202 10.688 -9.743 -5.177 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
636 ATOM 629 H1 TIP3 202 11.269 -9.088 -5.598 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
637 ATOM 630 H2 TIP3 202 10.236 -10.123 -5.954 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
638 ATOM 631 OH2 TIP3 203 7.562 -6.949 -4.507 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
639 ATOM 632 H1 TIP3 203 8.163 -7.439 -3.914 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
640 ATOM 633 H2 TIP3 203 7.908 -7.240 -5.377 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
641 ATOM 634 OH2 TIP3 204 11.792 -5.502 -4.788 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
642 ATOM 635 H1 TIP3 204 12.496 -5.930 -4.247 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
643 ATOM 636 H2 TIP3 204 11.623 -6.221 -5.426 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
644 ATOM 637 OH2 TIP3 205 9.647 -10.209 -0.849 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
645 ATOM 638 H1 TIP3 205 9.353 -9.675 -1.611 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
646 ATOM 639 H2 TIP3 205 8.951 -9.984 -0.193 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
647 ATOM 640 OH2 TIP3 206 12.001 -2.423 -1.177 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
648 ATOM 641 H1 TIP3 206 11.604 -1.699 -0.646 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
649 ATOM 642 H2 TIP3 206 12.216 -1.928 -1.996 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
650 ATOM 643 OH2 TIP3 207 9.265 -8.698 -3.134 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
651 ATOM 644 H1 TIP3 207 9.934 -8.184 -2.626 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
652 ATOM 645 H2 TIP3 207 9.839 -9.123 -3.819 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
653 ATOM 646 OH2 TIP3 208 10.820 -0.378 0.135 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
654 ATOM 647 H1 TIP3 208 10.893 0.580 -0.063 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
655 ATOM 648 H2 TIP3 208 9.863 -0.440 0.335 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
656 ATOM 649 OH2 TIP3 209 6.562 -0.772 -9.219 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
657 ATOM 650 H1 TIP3 209 6.498 -0.288 -10.065 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
658 ATOM 651 H2 TIP3 209 6.771 -0.045 -8.595 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
659 ATOM 652 OH2 TIP3 210 11.032 -3.281 -6.238 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
660 ATOM 653 H1 TIP3 210 10.863 -3.594 -7.150 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
661 ATOM 654 H2 TIP3 210 11.448 -4.068 -5.825 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
662 ATOM 655 OH2 TIP3 211 12.242 -0.743 -3.316 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
663 ATOM 656 H1 TIP3 211 12.461 -1.040 -4.224 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
664 ATOM 657 H2 TIP3 211 13.017 -0.161 -3.143 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
665 ATOM 658 OH2 TIP3 212 10.890 -4.601 -2.305 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
666 ATOM 659 H1 TIP3 212 11.370 -4.755 -3.146 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
667 ATOM 660 H2 TIP3 212 11.429 -3.872 -1.909 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
668 ATOM 661 OH2 TIP3 213 12.196 -0.205 2.517 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
669 ATOM 662 H1 TIP3 213 11.607 0.532 2.783 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
670 ATOM 663 H2 TIP3 213 11.865 -0.358 1.608 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
671 ATOM 664 OH2 TIP3 214 9.239 -4.397 2.000 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
672 ATOM 665 H1 TIP3 214 9.302 -3.490 2.364 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
673 ATOM 666 H2 TIP3 214 8.339 -4.363 1.614 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
674 ATOM 667 OH2 TIP3 215 10.326 1.756 2.870 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
675 ATOM 668 H1 TIP3 215 10.191 1.977 1.933 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
676 ATOM 669 H2 TIP3 215 9.421 1.499 3.167 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
677 ATOM 670 OH2 TIP3 216 10.242 -4.221 -8.781 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
678 ATOM 671 H1 TIP3 216 9.650 -3.562 -9.209 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
679 ATOM 672 H2 TIP3 216 9.683 -5.006 -8.797 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
680 ATOM 673 OH2 TIP3 217 6.073 -1.813 0.430 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
681 ATOM 674 H1 TIP3 217 5.643 -1.755 -0.452 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
682 ATOM 675 H2 TIP3 217 6.234 -2.775 0.528 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
683 ATOM 676 OH2 TIP3 218 6.035 0.831 -2.962 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
684 ATOM 677 H1 TIP3 218 6.984 0.722 -2.808 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
685 ATOM 678 H2 TIP3 218 5.787 1.427 -2.237 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
686 ATOM 679 OH2 TIP3 219 8.987 3.364 -6.646 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
687 ATOM 680 H1 TIP3 219 9.198 3.002 -5.757 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
688 ATOM 681 H2 TIP3 219 8.366 2.684 -6.978 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
689 ATOM 682 OH2 TIP3 220 8.221 -0.220 1.004 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
690 ATOM 683 H1 TIP3 220 8.448 -0.619 1.866 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
691 ATOM 684 H2 TIP3 220 7.434 -0.759 0.766 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
692 ATOM 685 OH2 TIP3 221 10.578 -12.465 -2.132 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
693 ATOM 686 H1 TIP3 221 10.015 -12.396 -2.926 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
694 ATOM 687 H2 TIP3 221 10.280 -11.664 -1.649 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
695 ATOM 688 OH2 TIP3 222 10.764 -7.261 -1.382 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
696 ATOM 689 H1 TIP3 222 10.094 -7.095 -0.685 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
697 ATOM 690 H2 TIP3 222 10.934 -6.362 -1.719 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
698 ATOM 691 OH2 TIP3 223 11.323 -7.444 -6.697 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
699 ATOM 692 H1 TIP3 223 10.341 -7.434 -6.657 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
700 ATOM 693 H2 TIP3 223 11.441 -7.757 -7.622 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
701 ATOM 694 OH2 TIP3 224 8.697 -6.854 0.360 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
702 ATOM 695 H1 TIP3 224 8.777 -6.523 1.267 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
703 ATOM 696 H2 TIP3 224 8.319 -7.747 0.514 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
704 ATOM 697 OH2 TIP3 225 12.157 -8.861 -12.640 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
705 ATOM 698 H1 TIP3 225 11.872 -9.595 -12.068 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
706 ATOM 699 H2 TIP3 225 11.577 -8.963 -13.403 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
707 ATOM 700 OH2 TIP3 226 5.436 -10.229 -5.785 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
708 ATOM 701 H1 TIP3 226 5.911 -10.142 -4.932 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
709 ATOM 702 H2 TIP3 226 5.793 -9.495 -6.286 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
710 ATOM 703 OH2 TIP3 227 6.126 -9.121 -10.378 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
711 ATOM 704 H1 TIP3 227 6.838 -8.702 -10.908 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
712 ATOM 705 H2 TIP3 227 5.567 -8.345 -10.186 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
713 ATOM 706 OH2 TIP3 228 8.610 -7.806 -6.882 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
714 ATOM 707 H1 TIP3 228 7.830 -7.494 -7.397 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
715 ATOM 708 H2 TIP3 228 8.670 -8.749 -7.145 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
716 ATOM 709 OH2 TIP3 229 11.913 -7.904 -9.311 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
717 ATOM 710 H1 TIP3 229 12.868 -7.713 -9.234 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
718 ATOM 711 H2 TIP3 229 11.658 -7.293 -10.035 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
719 ATOM 712 OH2 TIP3 230 11.141 -6.524 -11.578 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
720 ATOM 713 H1 TIP3 230 10.233 -6.574 -11.892 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
721 ATOM 714 H2 TIP3 230 11.581 -7.205 -12.136 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
722 ATOM 715 OH2 TIP3 231 8.990 -1.946 3.307 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
723 ATOM 716 H1 TIP3 231 9.637 -2.031 4.033 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
724 ATOM 717 H2 TIP3 231 8.188 -1.710 3.813 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
725 ATOM 718 OH2 TIP3 232 9.296 -10.427 -7.516 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
726 ATOM 719 H1 TIP3 232 8.896 -11.293 -7.276 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
727 ATOM 720 H2 TIP3 232 9.645 -10.624 -8.396 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
728 ATOM 721 OH2 TIP3 233 9.095 -3.000 -4.260 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
729 ATOM 722 H1 TIP3 233 9.748 -3.013 -4.993 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
730 ATOM 723 H2 TIP3 233 9.556 -3.501 -3.571 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
731 ATOM 724 OH2 TIP3 234 6.499 -4.445 1.355 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
732 ATOM 725 H1 TIP3 234 6.342 -4.734 2.274 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
733 ATOM 726 H2 TIP3 234 5.768 -4.899 0.907 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
734 ATOM 727 OH2 TIP3 235 11.523 1.017 -6.837 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
735 ATOM 728 H1 TIP3 235 11.610 1.856 -7.324 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
736 ATOM 729 H2 TIP3 235 10.682 1.139 -6.386 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
737 ATOM 730 OH2 TIP3 236 7.433 -4.762 -11.538 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
738 ATOM 731 H1 TIP3 236 7.894 -4.028 -11.078 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
739 ATOM 732 H2 TIP3 236 6.531 -4.674 -11.164 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
740 ATOM 733 OH2 TIP3 237 12.855 -1.202 -5.918 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
741 ATOM 734 H1 TIP3 237 12.393 -0.412 -6.274 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
742 ATOM 735 H2 TIP3 237 12.224 -1.919 -6.122 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
743 ATOM 736 OH2 TIP3 238 11.485 3.695 -7.775 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
744 ATOM 737 H1 TIP3 238 10.557 3.717 -7.461 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
745 ATOM 738 H2 TIP3 238 11.859 4.461 -7.284 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
746 ATOM 739 OH2 TIP3 239 7.622 -9.412 0.805 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
747 ATOM 740 H1 TIP3 239 6.671 -9.222 0.660 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
748 ATOM 741 H2 TIP3 239 7.592 -10.092 1.500 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
749 ATOM 742 OH2 TIP3 240 7.656 2.183 -0.740 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
750 ATOM 743 H1 TIP3 240 7.895 1.364 -0.267 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
751 ATOM 744 H2 TIP3 240 7.707 2.837 -0.029 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
752 ATOM 745 OH2 TIP3 241 13.321 1.062 -13.945 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
753 ATOM 746 H1 TIP3 241 13.160 0.101 -13.957 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
754 ATOM 747 H2 TIP3 241 13.157 1.288 -13.016 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
755 ATOM 748 OH2 TIP3 242 12.083 0.536 -10.939 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
756 ATOM 749 H1 TIP3 242 12.961 0.129 -10.868 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
757 ATOM 750 H2 TIP3 242 12.261 1.427 -10.573 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
758 ATOM 751 OH2 TIP3 243 8.490 -2.557 -10.091 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
759 ATOM 752 H1 TIP3 243 7.793 -2.031 -9.641 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
760 ATOM 753 H2 TIP3 243 8.966 -1.838 -10.547 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
761 ATOM 754 OH2 TIP3 244 12.698 3.071 -10.156 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
762 ATOM 755 H1 TIP3 244 12.554 3.824 -10.766 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
763 ATOM 756 H2 TIP3 244 12.213 3.358 -9.349 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
764 ATOM 757 OH2 TIP3 245 11.186 -10.342 -10.429 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
765 ATOM 758 H1 TIP3 245 11.290 -9.498 -9.944 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
766 ATOM 759 H2 TIP3 245 11.980 -10.819 -10.102 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
767 ATOM 760 OH2 TIP3 246 9.437 -0.158 -11.448 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
768 ATOM 761 H1 TIP3 246 10.287 0.222 -11.140 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
769 ATOM 762 H2 TIP3 246 9.804 -0.868 -12.020 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
770 ATOM 763 OH2 TIP3 247 7.768 -7.529 -12.038 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
771 ATOM 764 H1 TIP3 247 7.718 -6.559 -11.951 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
772 ATOM 765 H2 TIP3 247 7.936 -7.638 -12.995 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
773 ATOM 766 OH2 TIP3 248 8.486 -12.369 -4.078 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
774 ATOM 767 H1 TIP3 248 8.543 -12.442 -5.054 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
775 ATOM 768 H2 TIP3 248 8.078 -13.237 -3.883 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
776 ATOM 769 OH2 TIP3 249 7.105 1.555 -7.684 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
777 ATOM 770 H1 TIP3 249 6.488 1.941 -7.039 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
778 ATOM 771 H2 TIP3 249 6.997 2.156 -8.460 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
779 ATOM 772 OH2 TIP3 250 6.843 4.488 3.878 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
780 ATOM 773 H1 TIP3 250 7.431 4.125 4.583 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
781 ATOM 774 H2 TIP3 250 6.381 3.671 3.593 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
782 ATOM 775 OH2 TIP3 251 11.038 3.093 5.171 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
783 ATOM 776 H1 TIP3 251 11.818 2.561 5.422 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
784 ATOM 777 H2 TIP3 251 10.847 2.687 4.300 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
785 ATOM 778 OH2 TIP3 252 6.517 -1.893 4.660 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
786 ATOM 779 H1 TIP3 252 6.607 -2.858 4.522 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
787 ATOM 780 H2 TIP3 252 5.790 -1.677 4.037 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
788 ATOM 781 OH2 TIP3 253 10.675 -2.300 -12.504 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
789 ATOM 782 H1 TIP3 253 11.205 -2.899 -11.949 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
790 ATOM 783 H2 TIP3 253 11.346 -2.044 -13.171 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
791 ATOM 784 OH2 TIP3 254 12.712 -2.629 3.552 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
792 ATOM 785 H1 TIP3 254 12.510 -1.809 3.044 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
793 ATOM 786 H2 TIP3 254 13.097 -3.200 2.871 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
794 ATOM 787 OH2 TIP3 255 7.262 -4.513 4.283 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
795 ATOM 788 H1 TIP3 255 8.163 -4.607 3.938 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
796 ATOM 789 H2 TIP3 255 7.388 -4.655 5.243 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
797 ATOM 790 OH2 TIP3 256 12.155 -4.062 -10.887 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
798 ATOM 791 H1 TIP3 256 11.672 -4.003 -10.044 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
799 ATOM 792 H2 TIP3 256 11.890 -4.961 -11.181 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
800 ATOM 793 OH2 TIP3 257 11.744 -5.497 1.297 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
801 ATOM 794 H1 TIP3 257 10.887 -5.091 1.557 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
802 ATOM 795 H2 TIP3 257 11.780 -5.289 0.357 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
803 ATOM 796 OH2 TIP3 258 11.175 -8.067 2.213 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
804 ATOM 797 H1 TIP3 258 11.628 -8.694 1.617 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
805 ATOM 798 H2 TIP3 258 11.531 -7.216 1.894 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
806 ATOM 799 OH2 TIP3 259 12.173 -9.561 -0.014 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
807 ATOM 800 H1 TIP3 259 12.387 -8.882 -0.670 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
808 ATOM 801 H2 TIP3 259 11.249 -9.769 -0.267 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
809 ATOM 802 OH2 TIP3 260 10.331 -7.816 4.754 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
810 ATOM 803 H1 TIP3 260 9.522 -8.356 4.663 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
811 ATOM 804 H2 TIP3 260 10.637 -7.808 3.815 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
812 ATOM 805 OH2 TIP3 261 12.557 -12.348 -0.061 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
813 ATOM 806 H1 TIP3 261 12.701 -11.386 0.017 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
814 ATOM 807 H2 TIP3 261 12.055 -12.401 -0.893 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
815 ATOM 808 OH2 TIP3 262 8.076 -9.461 4.686 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
816 ATOM 809 H1 TIP3 262 8.066 -10.197 4.035 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
817 ATOM 810 H2 TIP3 262 8.301 -9.966 5.497 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
818 ATOM 811 OH2 TIP3 263 12.862 5.368 -11.726 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
819 ATOM 812 H1 TIP3 263 13.680 5.665 -11.267 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
820 ATOM 813 H2 TIP3 263 12.295 6.140 -11.652 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
821 ATOM 814 OH2 TIP3 264 6.777 0.202 -11.879 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
822 ATOM 815 H1 TIP3 264 7.752 0.225 -11.730 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
823 ATOM 816 H2 TIP3 264 6.729 -0.352 -12.664 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
824 ATOM 817 OH2 TIP3 265 5.564 4.930 -6.638 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
825 ATOM 818 H1 TIP3 265 4.942 4.637 -7.342 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
826 ATOM 819 H2 TIP3 265 5.673 4.093 -6.139 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
827 ATOM 820 OH2 TIP3 266 6.118 2.618 -5.253 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
828 ATOM 821 H1 TIP3 266 5.815 1.810 -4.801 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
829 ATOM 822 H2 TIP3 266 6.571 3.057 -4.511 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
830 ATOM 823 OH2 TIP3 267 5.950 -3.957 -2.569 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
831 ATOM 824 H1 TIP3 267 6.156 -4.065 -3.521 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
832 ATOM 825 H2 TIP3 267 6.824 -4.198 -2.176 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
833 ATOM 826 OH2 TIP3 268 5.839 -8.412 3.387 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
834 ATOM 827 H1 TIP3 268 6.665 -8.663 3.845 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
835 ATOM 828 H2 TIP3 268 5.314 -9.233 3.492 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
836 ATOM 829 OH2 TIP3 269 6.934 -10.153 -3.502 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
837 ATOM 830 H1 TIP3 269 7.419 -10.997 -3.636 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
838 ATOM 831 H2 TIP3 269 7.687 -9.559 -3.317 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
839 ATOM 832 OH2 TIP3 270 5.247 -7.222 -2.964 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
840 ATOM 833 H1 TIP3 270 5.970 -7.240 -3.620 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
841 ATOM 834 H2 TIP3 270 5.567 -6.543 -2.362 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
842 ATOM 835 OH2 TIP3 271 5.716 -11.425 -8.870 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
843 ATOM 836 H1 TIP3 271 4.833 -11.196 -8.536 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
844 ATOM 837 H2 TIP3 271 5.987 -10.566 -9.257 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
845 ATOM 838 OH2 TIP3 272 5.333 -12.880 -1.015 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
846 ATOM 839 H1 TIP3 272 5.064 -12.781 -0.087 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
847 ATOM 840 H2 TIP3 272 5.187 -11.974 -1.358 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
848 ATOM 841 OH2 TIP3 273 7.929 1.141 4.033 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
849 ATOM 842 H1 TIP3 273 7.015 1.399 3.803 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
850 ATOM 843 H2 TIP3 273 7.895 1.172 4.998 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
851 ATOM 844 OH2 TIP3 274 11.086 2.336 0.171 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
852 ATOM 845 H1 TIP3 274 10.836 3.221 -0.172 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
853 ATOM 846 H2 TIP3 274 11.990 2.508 0.454 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
854 ATOM 847 OH2 TIP3 275 8.148 5.370 0.318 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
855 ATOM 848 H1 TIP3 275 7.280 5.652 -0.042 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
856 ATOM 849 H2 TIP3 275 8.168 5.875 1.150 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
857 ATOM 850 OH2 TIP3 276 10.768 4.948 -0.519 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
858 ATOM 851 H1 TIP3 276 9.852 5.138 -0.215 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
859 ATOM 852 H2 TIP3 276 10.765 5.436 -1.374 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
860 ATOM 853 OH2 TIP3 277 7.633 3.673 -3.099 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
861 ATOM 854 H1 TIP3 277 7.701 3.227 -2.224 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
862 ATOM 855 H2 TIP3 277 8.413 3.269 -3.540 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
863 ATOM 856 OH2 TIP3 278 9.719 2.322 -4.228 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
864 ATOM 857 H1 TIP3 278 9.612 1.392 -3.917 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
865 ATOM 858 H2 TIP3 278 10.641 2.504 -3.936 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
866 ATOM 859 OH2 TIP3 279 12.323 2.782 -3.346 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
867 ATOM 860 H1 TIP3 279 12.914 2.053 -3.063 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
868 ATOM 861 H2 TIP3 279 12.473 3.440 -2.665 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
869 ATOM 862 OH2 TIP3 280 8.447 -12.935 -6.782 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
870 ATOM 863 H1 TIP3 280 7.630 -13.283 -7.196 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
871 ATOM 864 H2 TIP3 280 9.024 -13.715 -6.836 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
872 ATOM 865 OH2 TIP3 281 6.777 -12.920 -11.045 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
873 ATOM 866 H1 TIP3 281 7.518 -12.311 -11.264 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
874 ATOM 867 H2 TIP3 281 6.303 -12.384 -10.388 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
875 ATOM 868 OH2 TIP3 282 13.151 -12.745 -6.233 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
876 ATOM 869 H1 TIP3 282 13.341 -11.782 -6.212 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
877 ATOM 870 H2 TIP3 282 12.353 -12.798 -5.697 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
878 ATOM 871 OH2 TIP3 283 6.779 3.256 -9.749 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
879 ATOM 872 H1 TIP3 283 6.100 3.066 -10.410 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
880 ATOM 873 H2 TIP3 283 6.783 4.234 -9.776 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
881 ATOM 874 OH2 TIP3 284 8.851 -11.291 -11.597 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
882 ATOM 875 H1 TIP3 284 9.071 -11.276 -12.533 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
883 ATOM 876 H2 TIP3 284 9.677 -10.982 -11.173 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
884 ATOM 877 OH2 TIP3 285 8.043 -11.631 3.006 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
885 ATOM 878 H1 TIP3 285 7.289 -12.162 3.290 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
886 ATOM 879 H2 TIP3 285 8.775 -12.085 3.475 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
887 ATOM 880 OH2 TIP3 286 9.937 -12.955 4.601 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
888 ATOM 881 H1 TIP3 286 10.868 -12.937 4.353 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
889 ATOM 882 H2 TIP3 286 9.796 -13.929 4.654 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
890 ATOM 883 OH2 TIP3 287 8.616 3.562 -12.156 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
891 ATOM 884 H1 TIP3 287 8.224 4.316 -11.704 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
892 ATOM 885 H2 TIP3 287 8.634 2.900 -11.453 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
893 ATOM 886 OH2 TIP3 288 -13.365 12.025 -7.670 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
894 ATOM 887 H1 TIP3 288 -13.686 12.839 -7.214 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
895 ATOM 888 H2 TIP3 288 -13.598 11.343 -7.005 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
896 ATOM 889 OH2 TIP3 289 4.753 8.442 -1.607 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
897 ATOM 890 H1 TIP3 289 4.947 9.217 -1.037 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
898 ATOM 891 H2 TIP3 289 5.337 8.621 -2.374 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
899 ATOM 892 OH2 TIP3 290 -1.373 11.339 -2.640 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
900 ATOM 893 H1 TIP3 290 -1.182 10.387 -2.548 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
901 ATOM 894 H2 TIP3 290 -1.396 11.424 -3.615 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
902 ATOM 895 OH2 TIP3 291 -7.279 9.504 -5.013 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
903 ATOM 896 H1 TIP3 291 -7.480 10.359 -5.464 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
904 ATOM 897 H2 TIP3 291 -7.854 8.904 -5.498 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
905 ATOM 898 OH2 TIP3 292 0.008 9.554 -6.944 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
906 ATOM 899 H1 TIP3 292 0.434 9.328 -6.084 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
907 ATOM 900 H2 TIP3 292 0.728 10.023 -7.403 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
908 ATOM 901 OH2 TIP3 293 -11.042 11.901 -4.346 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
909 ATOM 902 H1 TIP3 293 -10.395 11.281 -3.944 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
910 ATOM 903 H2 TIP3 293 -11.092 11.560 -5.250 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
911 ATOM 904 OH2 TIP3 294 5.100 10.252 0.416 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
912 ATOM 905 H1 TIP3 294 4.368 10.860 0.186 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
913 ATOM 906 H2 TIP3 294 5.264 10.493 1.346 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
914 ATOM 907 OH2 TIP3 295 -9.202 8.490 -1.017 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
915 ATOM 908 H1 TIP3 295 -9.418 9.241 -1.607 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
916 ATOM 909 H2 TIP3 295 -9.891 8.581 -0.329 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
917 ATOM 910 OH2 TIP3 296 0.938 9.366 -4.396 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
918 ATOM 911 H1 TIP3 296 0.334 9.019 -3.711 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
919 ATOM 912 H2 TIP3 296 1.642 9.775 -3.852 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
920 ATOM 913 OH2 TIP3 297 -9.113 10.357 -3.094 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
921 ATOM 914 H1 TIP3 297 -8.623 10.967 -2.503 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
922 ATOM 915 H2 TIP3 297 -8.385 10.040 -3.664 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
923 ATOM 916 OH2 TIP3 298 2.239 7.985 -0.601 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
924 ATOM 917 H1 TIP3 298 1.564 8.189 -1.262 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
925 ATOM 918 H2 TIP3 298 3.068 8.104 -1.119 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
926 ATOM 919 OH2 TIP3 299 -5.945 5.513 -3.967 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
927 ATOM 920 H1 TIP3 299 -6.053 4.585 -3.670 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
928 ATOM 921 H2 TIP3 299 -6.675 5.939 -3.465 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
929 ATOM 922 OH2 TIP3 300 -3.297 12.856 -12.508 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
930 ATOM 923 H1 TIP3 300 -2.816 13.341 -11.830 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
931 ATOM 924 H2 TIP3 300 -2.633 12.249 -12.849 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
932 ATOM 925 OH2 TIP3 301 0.940 13.356 1.106 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
933 ATOM 926 H1 TIP3 301 0.591 14.208 1.398 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
934 ATOM 927 H2 TIP3 301 0.146 12.995 0.646 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
935 ATOM 928 OH2 TIP3 302 3.150 5.673 -10.696 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
936 ATOM 929 H1 TIP3 302 2.267 5.922 -10.354 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
937 ATOM 930 H2 TIP3 302 3.472 6.526 -11.049 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
938 ATOM 931 OH2 TIP3 303 2.232 11.772 3.083 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
939 ATOM 932 H1 TIP3 303 1.630 12.157 2.423 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
940 ATOM 933 H2 TIP3 303 2.244 10.831 2.803 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
941 ATOM 934 OH2 TIP3 304 -8.174 6.524 -2.688 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
942 ATOM 935 H1 TIP3 304 -9.003 6.464 -3.208 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
943 ATOM 936 H2 TIP3 304 -8.372 7.316 -2.146 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
944 ATOM 937 OH2 TIP3 305 -3.228 6.200 0.478 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
945 ATOM 938 H1 TIP3 305 -2.761 5.729 1.206 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
946 ATOM 939 H2 TIP3 305 -4.164 6.118 0.759 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
947 ATOM 940 OH2 TIP3 306 -0.347 10.294 1.599 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
948 ATOM 941 H1 TIP3 306 -0.958 10.163 2.358 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
949 ATOM 942 H2 TIP3 306 -0.801 10.980 1.071 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
950 ATOM 943 OH2 TIP3 307 -3.423 8.974 -11.972 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
951 ATOM 944 H1 TIP3 307 -3.967 8.706 -11.210 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
952 ATOM 945 H2 TIP3 307 -4.147 9.086 -12.611 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
953 ATOM 946 OH2 TIP3 308 -7.769 12.007 -1.386 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
954 ATOM 947 H1 TIP3 308 -8.477 11.861 -0.715 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
955 ATOM 948 H2 TIP3 308 -7.923 12.937 -1.652 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
956 ATOM 949 OH2 TIP3 309 -8.224 11.533 -6.484 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
957 ATOM 950 H1 TIP3 309 -9.158 11.608 -6.750 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
958 ATOM 951 H2 TIP3 309 -7.804 11.458 -7.363 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
959 ATOM 952 OH2 TIP3 310 -2.434 12.264 -7.781 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
960 ATOM 953 H1 TIP3 310 -2.659 13.207 -7.843 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
961 ATOM 954 H2 TIP3 310 -1.720 12.164 -8.444 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
962 ATOM 955 OH2 TIP3 311 -3.083 12.477 3.089 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
963 ATOM 956 H1 TIP3 311 -3.713 11.863 3.531 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
964 ATOM 957 H2 TIP3 311 -2.330 12.417 3.696 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
965 ATOM 958 OH2 TIP3 312 -1.412 11.280 -5.352 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
966 ATOM 959 H1 TIP3 312 -1.926 11.737 -6.048 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
967 ATOM 960 H2 TIP3 312 -1.013 10.569 -5.896 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
968 ATOM 961 OH2 TIP3 313 -9.858 11.263 0.220 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
969 ATOM 962 H1 TIP3 313 -9.992 11.836 0.980 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
970 ATOM 963 H2 TIP3 313 -10.338 10.457 0.500 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
971 ATOM 964 OH2 TIP3 314 -6.064 9.325 -12.888 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
972 ATOM 965 H1 TIP3 314 -6.686 9.072 -12.188 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
973 ATOM 966 H2 TIP3 314 -6.609 9.906 -13.442 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
974 ATOM 967 OH2 TIP3 315 -13.463 9.684 -6.109 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
975 ATOM 968 H1 TIP3 315 -12.916 9.453 -5.323 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
976 ATOM 969 H2 TIP3 315 -13.055 9.092 -6.768 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
977 ATOM 970 OH2 TIP3 316 -12.376 9.955 -10.204 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
978 ATOM 971 H1 TIP3 316 -11.853 10.406 -10.907 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
979 ATOM 972 H2 TIP3 316 -13.229 10.401 -10.316 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
980 ATOM 973 OH2 TIP3 317 -1.259 12.302 -0.081 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
981 ATOM 974 H1 TIP3 317 -1.214 12.039 -1.030 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
982 ATOM 975 H2 TIP3 317 -2.224 12.280 0.046 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
983 ATOM 976 OH2 TIP3 318 -4.670 8.995 -5.795 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
984 ATOM 977 H1 TIP3 318 -5.524 9.204 -5.353 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
985 ATOM 978 H2 TIP3 318 -4.108 8.757 -5.032 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
986 ATOM 979 OH2 TIP3 319 -10.716 11.500 -7.606 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
987 ATOM 980 H1 TIP3 319 -11.685 11.639 -7.701 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
988 ATOM 981 H2 TIP3 319 -10.529 11.047 -8.440 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
989 ATOM 982 OH2 TIP3 320 -7.269 10.858 -8.995 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
990 ATOM 983 H1 TIP3 320 -6.311 10.900 -8.798 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
991 ATOM 984 H2 TIP3 320 -7.329 11.389 -9.826 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
992 ATOM 985 OH2 TIP3 321 -0.878 8.617 -2.411 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
993 ATOM 986 H1 TIP3 321 -1.328 8.606 -1.537 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
994 ATOM 987 H2 TIP3 321 -1.559 8.184 -2.965 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
995 ATOM 988 OH2 TIP3 322 -7.595 12.057 -11.387 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
996 ATOM 989 H1 TIP3 322 -8.313 11.898 -12.007 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
997 ATOM 990 H2 TIP3 322 -7.032 12.678 -11.890 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
998 ATOM 991 OH2 TIP3 323 -4.466 11.766 -3.653 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
999 ATOM 992 H1 TIP3 323 -3.557 11.454 -3.706 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1000 ATOM 993 H2 TIP3 323 -4.829 11.193 -2.947 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1001 ATOM 994 OH2 TIP3 324 -5.485 10.547 -1.413 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1002 ATOM 995 H1 TIP3 324 -6.236 11.179 -1.358 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1003 ATOM 996 H2 TIP3 324 -4.880 10.879 -0.714 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1004 ATOM 997 OH2 TIP3 325 -0.833 9.275 -10.899 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1005 ATOM 998 H1 TIP3 325 -1.630 9.120 -11.451 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1006 ATOM 999 H2 TIP3 325 -0.924 10.218 -10.674 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1007 ATOM 1000 OH2 TIP3 326 -0.347 11.893 -9.702 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1008 ATOM 1001 H1 TIP3 326 0.457 11.457 -9.365 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1009 ATOM 1002 H2 TIP3 326 -0.006 12.791 -9.888 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1010 ATOM 1003 OH2 TIP3 327 4.267 11.777 -10.013 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1011 ATOM 1004 H1 TIP3 327 4.045 11.554 -10.956 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1012 ATOM 1005 H2 TIP3 327 3.984 12.722 -10.026 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1013 ATOM 1006 OH2 TIP3 328 -11.048 8.959 1.173 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1014 ATOM 1007 H1 TIP3 328 -11.737 9.399 1.710 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1015 ATOM 1008 H2 TIP3 328 -10.919 8.143 1.697 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1016 ATOM 1009 OH2 TIP3 329 -2.172 8.713 0.036 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1017 ATOM 1010 H1 TIP3 329 -1.498 8.774 0.732 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1018 ATOM 1011 H2 TIP3 329 -2.573 7.831 0.208 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1019 ATOM 1012 OH2 TIP3 330 -1.439 7.930 -8.566 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1020 ATOM 1013 H1 TIP3 330 -1.251 8.383 -9.417 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1021 ATOM 1014 H2 TIP3 330 -0.978 8.530 -7.934 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1022 ATOM 1015 OH2 TIP3 331 -4.630 10.605 -8.072 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1023 ATOM 1016 H1 TIP3 331 -3.874 11.225 -7.988 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1024 ATOM 1017 H2 TIP3 331 -4.622 10.190 -7.185 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1025 ATOM 1018 OH2 TIP3 332 -3.707 11.168 0.584 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1026 ATOM 1019 H1 TIP3 332 -3.556 11.443 1.507 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1027 ATOM 1020 H2 TIP3 332 -3.265 10.298 0.534 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1028 ATOM 1021 OH2 TIP3 333 -3.915 7.154 -7.680 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1029 ATOM 1022 H1 TIP3 333 -4.063 7.857 -7.009 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1030 ATOM 1023 H2 TIP3 333 -3.001 7.385 -7.977 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1031 ATOM 1024 OH2 TIP3 334 -7.675 8.600 -10.539 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1032 ATOM 1025 H1 TIP3 334 -7.771 9.416 -10.006 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1033 ATOM 1026 H2 TIP3 334 -6.746 8.380 -10.306 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1034 ATOM 1027 OH2 TIP3 335 2.154 9.338 1.810 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1035 ATOM 1028 H1 TIP3 335 1.202 9.583 1.770 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1036 ATOM 1029 H2 TIP3 335 2.268 8.975 0.914 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1037 ATOM 1030 OH2 TIP3 336 0.970 12.588 -4.293 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1038 ATOM 1031 H1 TIP3 336 0.285 11.976 -4.616 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1039 ATOM 1032 H2 TIP3 336 1.550 11.967 -3.799 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1040 ATOM 1033 OH2 TIP3 337 -11.368 11.617 -12.110 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1041 ATOM 1034 H1 TIP3 337 -11.610 12.524 -11.832 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1042 ATOM 1035 H2 TIP3 337 -11.136 11.737 -13.042 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1043 ATOM 1036 OH2 TIP3 338 -10.596 6.181 -3.939 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1044 ATOM 1037 H1 TIP3 338 -10.662 5.787 -4.818 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1045 ATOM 1038 H2 TIP3 338 -10.936 5.441 -3.390 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1046 ATOM 1039 OH2 TIP3 339 -7.559 12.936 1.665 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1047 ATOM 1040 H1 TIP3 339 -7.862 13.647 2.236 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1048 ATOM 1041 H2 TIP3 339 -6.917 13.405 1.093 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1049 ATOM 1042 OH2 TIP3 340 -5.929 13.335 -13.214 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1050 ATOM 1043 H1 TIP3 340 -6.179 12.522 -13.692 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1051 ATOM 1044 H2 TIP3 340 -4.991 13.167 -12.966 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1052 ATOM 1045 OH2 TIP3 341 -7.044 10.399 2.509 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1053 ATOM 1046 H1 TIP3 341 -6.947 9.775 1.759 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1054 ATOM 1047 H2 TIP3 341 -7.222 11.246 2.041 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1055 ATOM 1048 OH2 TIP3 342 -6.766 8.736 0.250 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1056 ATOM 1049 H1 TIP3 342 -6.236 9.211 -0.424 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1057 ATOM 1050 H2 TIP3 342 -7.635 8.674 -0.199 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1058 ATOM 1051 OH2 TIP3 343 -0.855 11.735 5.066 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1059 ATOM 1052 H1 TIP3 343 -1.109 10.843 4.755 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1060 ATOM 1053 H2 TIP3 343 0.084 11.750 4.838 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1061 ATOM 1054 OH2 TIP3 344 -8.624 11.103 4.691 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1062 ATOM 1055 H1 TIP3 344 -9.372 10.466 4.655 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1063 ATOM 1056 H2 TIP3 344 -8.113 10.834 3.894 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1064 ATOM 1057 OH2 TIP3 345 -6.037 6.141 0.806 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1065 ATOM 1058 H1 TIP3 345 -6.277 7.086 0.682 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1066 ATOM 1059 H2 TIP3 345 -6.800 5.691 0.397 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1067 ATOM 1060 OH2 TIP3 346 -4.660 10.436 3.978 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1068 ATOM 1061 H1 TIP3 346 -4.968 10.030 4.807 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1069 ATOM 1062 H2 TIP3 346 -5.491 10.398 3.460 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1070 ATOM 1063 OH2 TIP3 347 -1.994 9.606 3.618 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1071 ATOM 1064 H1 TIP3 347 -2.957 9.605 3.804 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1072 ATOM 1065 H2 TIP3 347 -1.672 8.870 4.173 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1073 ATOM 1066 OH2 TIP3 348 -0.248 8.232 5.388 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1074 ATOM 1067 H1 TIP3 348 -0.294 7.278 5.158 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1075 ATOM 1068 H2 TIP3 348 -0.544 8.249 6.314 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1076 ATOM 1069 OH2 TIP3 349 -10.479 9.028 4.631 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1077 ATOM 1070 H1 TIP3 349 -10.514 8.242 4.058 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1078 ATOM 1071 H2 TIP3 349 -10.366 8.606 5.509 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1079 ATOM 1072 OH2 TIP3 350 -6.243 5.502 3.472 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1080 ATOM 1073 H1 TIP3 350 -5.590 4.765 3.501 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1081 ATOM 1074 H2 TIP3 350 -6.142 5.738 2.527 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1082 ATOM 1075 OH2 TIP3 351 -4.874 7.484 4.891 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1083 ATOM 1076 H1 TIP3 351 -5.284 6.710 4.461 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1084 ATOM 1077 H2 TIP3 351 -5.662 8.021 5.113 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1085 ATOM 1078 OH2 TIP3 352 3.500 11.203 -12.507 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1086 ATOM 1079 H1 TIP3 352 3.282 11.795 -13.250 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1087 ATOM 1080 H2 TIP3 352 2.960 10.422 -12.727 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1088 ATOM 1081 OH2 TIP3 353 1.463 13.190 -7.188 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1089 ATOM 1082 H1 TIP3 353 1.758 12.289 -7.405 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1090 ATOM 1083 H2 TIP3 353 1.936 13.358 -6.358 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1091 ATOM 1084 OH2 TIP3 354 4.638 12.450 4.116 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1092 ATOM 1085 H1 TIP3 354 3.771 12.305 3.675 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1093 ATOM 1086 H2 TIP3 354 5.168 11.724 3.724 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1094 ATOM 1087 OH2 TIP3 355 1.658 9.123 -12.731 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1095 ATOM 1088 H1 TIP3 355 2.374 8.502 -12.508 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1096 ATOM 1089 H2 TIP3 355 1.012 8.954 -12.022 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1097 ATOM 1090 OH2 TIP3 356 2.085 10.676 -8.508 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1098 ATOM 1091 H1 TIP3 356 2.361 9.730 -8.496 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1099 ATOM 1092 H2 TIP3 356 2.845 11.049 -8.998 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1100 ATOM 1093 OH2 TIP3 357 2.629 10.938 -2.842 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1101 ATOM 1094 H1 TIP3 357 3.565 11.222 -2.969 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1102 ATOM 1095 H2 TIP3 357 2.565 11.088 -1.880 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1103 ATOM 1096 OH2 TIP3 358 2.910 11.945 -0.288 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1104 ATOM 1097 H1 TIP3 358 2.135 12.361 0.141 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1105 ATOM 1098 H2 TIP3 358 3.312 12.690 -0.757 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1106 ATOM 1099 OH2 TIP3 359 -12.509 10.261 3.322 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1107 ATOM 1100 H1 TIP3 359 -11.811 9.899 3.904 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1108 ATOM 1101 H2 TIP3 359 -13.276 10.249 3.915 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1109 ATOM 1102 OH2 TIP3 360 5.093 6.102 5.196 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1110 ATOM 1103 H1 TIP3 360 5.809 5.594 4.754 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1111 ATOM 1104 H2 TIP3 360 4.978 6.838 4.554 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1112 ATOM 1105 OH2 TIP3 361 2.900 8.045 -8.373 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1113 ATOM 1106 H1 TIP3 361 3.064 7.617 -7.505 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1114 ATOM 1107 H2 TIP3 361 2.205 7.446 -8.723 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1115 ATOM 1108 OH2 TIP3 362 -11.717 8.776 -4.242 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1116 ATOM 1109 H1 TIP3 362 -11.274 7.946 -3.984 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1117 ATOM 1110 H2 TIP3 362 -11.780 9.258 -3.399 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1118 ATOM 1111 OH2 TIP3 363 -12.945 10.865 -2.426 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1119 ATOM 1112 H1 TIP3 363 -12.372 11.430 -2.965 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1120 ATOM 1113 H2 TIP3 363 -13.713 11.433 -2.275 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1121 ATOM 1114 OH2 TIP3 364 4.400 8.007 3.369 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1122 ATOM 1115 H1 TIP3 364 3.582 8.440 3.698 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1123 ATOM 1116 H2 TIP3 364 4.053 7.552 2.576 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1124 ATOM 1117 OH2 TIP3 365 4.285 8.072 -11.808 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1125 ATOM 1118 H1 TIP3 365 4.857 8.090 -12.603 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1126 ATOM 1119 H2 TIP3 365 4.819 8.651 -11.236 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1127 ATOM 1120 OH2 TIP3 366 -12.863 8.111 -8.313 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1128 ATOM 1121 H1 TIP3 366 -13.817 8.180 -8.424 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1129 ATOM 1122 H2 TIP3 366 -12.551 8.815 -8.931 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1130 ATOM 1123 OH2 TIP3 367 3.327 6.376 1.386 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1131 ATOM 1124 H1 TIP3 367 2.956 7.110 0.858 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1132 ATOM 1125 H2 TIP3 367 2.780 5.656 0.990 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1133 ATOM 1126 OH2 TIP3 368 -2.851 7.571 -4.141 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1134 ATOM 1127 H1 TIP3 368 -3.417 6.790 -4.120 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1135 ATOM 1128 H2 TIP3 368 -2.060 7.220 -4.611 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1136 ATOM 1129 OH2 TIP3 369 1.916 5.817 -4.180 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1137 ATOM 1130 H1 TIP3 369 2.527 6.363 -4.721 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1138 ATOM 1131 H2 TIP3 369 1.053 6.217 -4.389 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1139 ATOM 1132 OH2 TIP3 370 3.652 6.844 -6.012 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1140 ATOM 1133 H1 TIP3 370 4.358 6.187 -6.189 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1141 ATOM 1134 H2 TIP3 370 4.202 7.646 -5.855 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1142 ATOM 1135 OH2 TIP3 371 -12.035 6.209 -10.236 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1143 ATOM 1136 H1 TIP3 371 -11.310 6.663 -10.732 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1144 ATOM 1137 H2 TIP3 371 -12.184 6.838 -9.506 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1145 ATOM 1138 OH2 TIP3 372 -6.398 6.370 -6.627 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1146 ATOM 1139 H1 TIP3 372 -5.541 6.681 -6.981 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1147 ATOM 1140 H2 TIP3 372 -6.154 6.170 -5.695 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1148 ATOM 1141 OH2 TIP3 373 -0.703 6.308 -5.265 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1149 ATOM 1142 H1 TIP3 373 -0.442 6.074 -6.165 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1150 ATOM 1143 H2 TIP3 373 -1.072 5.449 -4.946 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1151 ATOM 1144 OH2 TIP3 374 0.882 6.384 -9.200 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1152 ATOM 1145 H1 TIP3 374 0.054 6.892 -9.119 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1153 ATOM 1146 H2 TIP3 374 0.529 5.489 -9.001 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1154 ATOM 1147 OH2 TIP3 375 -10.000 7.470 -11.513 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1155 ATOM 1148 H1 TIP3 375 -9.764 7.402 -12.446 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1156 ATOM 1149 H2 TIP3 375 -9.221 7.942 -11.152 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1157 ATOM 1150 OH2 TIP3 376 -5.060 8.501 -9.776 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1158 ATOM 1151 H1 TIP3 376 -4.733 7.828 -9.151 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1159 ATOM 1152 H2 TIP3 376 -4.901 9.318 -9.255 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1160 ATOM 1153 OH2 TIP3 377 -10.619 6.743 2.842 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1161 ATOM 1154 H1 TIP3 377 -11.144 6.014 3.239 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1162 ATOM 1155 H2 TIP3 377 -9.770 6.582 3.313 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1163 ATOM 1156 OH2 TIP3 378 -8.700 6.030 4.631 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1164 ATOM 1157 H1 TIP3 378 -7.796 5.858 4.277 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1165 ATOM 1158 H2 TIP3 378 -8.900 5.178 5.065 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1166 ATOM 1159 OH2 TIP3 379 -0.079 5.605 4.540 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1167 ATOM 1160 H1 TIP3 379 -0.268 5.125 5.383 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1168 ATOM 1161 H2 TIP3 379 0.874 5.410 4.428 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1169 ATOM 1162 OH2 TIP3 380 6.234 12.926 -8.104 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1170 ATOM 1163 H1 TIP3 380 6.073 13.848 -8.401 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1171 ATOM 1164 H2 TIP3 380 5.581 12.455 -8.649 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1172 ATOM 1165 OH2 TIP3 381 10.730 9.291 -5.196 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1173 ATOM 1166 H1 TIP3 381 11.617 9.546 -5.498 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1174 ATOM 1167 H2 TIP3 381 10.287 9.025 -6.023 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1175 ATOM 1168 OH2 TIP3 382 7.497 12.046 -4.186 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1176 ATOM 1169 H1 TIP3 382 8.048 11.383 -3.725 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1177 ATOM 1170 H2 TIP3 382 7.586 11.732 -5.108 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1178 ATOM 1171 OH2 TIP3 383 9.810 8.556 -0.946 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1179 ATOM 1172 H1 TIP3 383 9.493 9.189 -1.618 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1180 ATOM 1173 H2 TIP3 383 9.071 8.600 -0.302 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1181 ATOM 1174 OH2 TIP3 384 9.181 10.130 -3.133 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1182 ATOM 1175 H1 TIP3 384 9.790 10.751 -2.666 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1183 ATOM 1176 H2 TIP3 384 9.776 9.811 -3.857 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1184 ATOM 1177 OH2 TIP3 385 10.577 6.550 -2.684 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1185 ATOM 1178 H1 TIP3 385 9.761 6.574 -3.220 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1186 ATOM 1179 H2 TIP3 385 10.443 7.335 -2.117 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1187 ATOM 1180 OH2 TIP3 386 10.693 11.793 -1.632 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1188 ATOM 1181 H1 TIP3 386 10.114 11.751 -0.839 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1189 ATOM 1182 H2 TIP3 386 10.728 12.759 -1.785 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1190 ATOM 1183 OH2 TIP3 387 10.708 11.899 -6.973 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1191 ATOM 1184 H1 TIP3 387 9.918 11.390 -6.729 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1192 ATOM 1185 H2 TIP3 387 11.011 11.454 -7.775 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1193 ATOM 1186 OH2 TIP3 388 8.867 11.468 0.407 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1194 ATOM 1187 H1 TIP3 388 8.821 11.735 1.328 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1195 ATOM 1188 H2 TIP3 388 8.430 10.595 0.441 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1196 ATOM 1189 OH2 TIP3 389 12.012 9.370 -12.738 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1197 ATOM 1190 H1 TIP3 389 11.304 9.583 -12.114 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1198 ATOM 1191 H2 TIP3 389 11.749 9.957 -13.478 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1199 ATOM 1192 OH2 TIP3 390 5.453 8.831 -5.901 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1200 ATOM 1193 H1 TIP3 390 5.987 8.914 -5.085 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1201 ATOM 1194 H2 TIP3 390 6.096 8.575 -6.575 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1202 ATOM 1195 OH2 TIP3 391 6.116 9.857 -10.514 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1203 ATOM 1196 H1 TIP3 391 6.813 10.365 -10.971 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1204 ATOM 1197 H2 TIP3 391 5.488 10.575 -10.288 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1205 ATOM 1198 OH2 TIP3 392 8.076 11.050 -6.764 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1206 ATOM 1199 H1 TIP3 392 7.389 11.370 -7.376 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1207 ATOM 1200 H2 TIP3 392 8.254 10.141 -7.083 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1208 ATOM 1201 OH2 TIP3 393 12.007 10.951 -9.580 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1209 ATOM 1202 H1 TIP3 393 12.580 11.599 -9.120 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1210 ATOM 1203 H2 TIP3 393 11.579 11.497 -10.287 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1211 ATOM 1204 OH2 TIP3 394 10.667 11.826 -11.704 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1212 ATOM 1205 H1 TIP3 394 9.696 11.734 -11.774 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1213 ATOM 1206 H2 TIP3 394 10.938 11.885 -12.633 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1214 ATOM 1207 OH2 TIP3 395 9.154 8.554 -7.442 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1215 ATOM 1208 H1 TIP3 395 8.764 7.696 -7.163 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1216 ATOM 1209 H2 TIP3 395 9.477 8.329 -8.327 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1217 ATOM 1210 OH2 TIP3 396 7.636 8.993 0.672 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1218 ATOM 1211 H1 TIP3 396 6.717 9.303 0.542 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1219 ATOM 1212 H2 TIP3 396 7.547 8.362 1.405 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1220 ATOM 1213 OH2 TIP3 397 10.957 8.542 -10.367 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1221 ATOM 1214 H1 TIP3 397 11.150 9.428 -9.993 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1222 ATOM 1215 H2 TIP3 397 11.751 8.407 -10.907 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1223 ATOM 1216 OH2 TIP3 398 7.878 11.738 -11.917 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1224 ATOM 1217 H1 TIP3 398 7.495 12.577 -11.563 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1225 ATOM 1218 H2 TIP3 398 7.649 11.807 -12.854 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1226 ATOM 1219 OH2 TIP3 399 8.110 6.368 -3.922 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1227 ATOM 1220 H1 TIP3 399 8.156 6.242 -4.893 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1228 ATOM 1221 H2 TIP3 399 7.859 5.476 -3.613 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1229 ATOM 1222 OH2 TIP3 400 11.365 13.035 1.777 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1230 ATOM 1223 H1 TIP3 400 10.597 13.594 1.634 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1231 ATOM 1224 H2 TIP3 400 11.999 13.466 1.161 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1232 ATOM 1225 OH2 TIP3 401 11.260 10.376 2.456 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1233 ATOM 1226 H1 TIP3 401 11.703 9.807 1.801 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1234 ATOM 1227 H2 TIP3 401 11.430 11.270 2.084 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1235 ATOM 1228 OH2 TIP3 402 12.318 8.746 0.191 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1236 ATOM 1229 H1 TIP3 402 12.797 9.305 -0.436 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1237 ATOM 1230 H2 TIP3 402 11.427 8.705 -0.220 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1238 ATOM 1231 OH2 TIP3 403 9.809 11.305 4.553 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1239 ATOM 1232 H1 TIP3 403 9.133 10.603 4.628 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1240 ATOM 1233 H2 TIP3 403 10.309 10.987 3.767 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1241 ATOM 1234 OH2 TIP3 404 13.109 6.064 0.696 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1242 ATOM 1235 H1 TIP3 404 12.922 7.022 0.591 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1243 ATOM 1236 H2 TIP3 404 12.313 5.678 0.280 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1244 ATOM 1237 OH2 TIP3 405 8.049 9.102 4.488 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1245 ATOM 1238 H1 TIP3 405 8.125 8.316 3.915 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1246 ATOM 1239 H2 TIP3 405 8.238 8.704 5.364 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1247 ATOM 1240 OH2 TIP3 406 12.779 5.554 3.431 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1248 ATOM 1241 H1 TIP3 406 13.630 5.148 3.680 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1249 ATOM 1242 H2 TIP3 406 12.919 5.711 2.476 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1250 ATOM 1243 OH2 TIP3 407 5.941 10.253 3.131 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1251 ATOM 1244 H1 TIP3 407 6.748 9.983 3.618 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1252 ATOM 1245 H2 TIP3 407 5.406 9.435 3.234 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1253 ATOM 1246 OH2 TIP3 408 6.824 8.736 -3.495 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1254 ATOM 1247 H1 TIP3 408 7.245 7.852 -3.578 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1255 ATOM 1248 H2 TIP3 408 7.612 9.286 -3.312 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1256 ATOM 1249 OH2 TIP3 409 5.115 12.066 -2.691 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1257 ATOM 1250 H1 TIP3 409 5.972 12.042 -3.156 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1258 ATOM 1251 H2 TIP3 409 5.271 12.831 -2.094 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1259 ATOM 1252 OH2 TIP3 410 5.713 7.835 -8.751 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1260 ATOM 1253 H1 TIP3 410 4.753 7.964 -8.627 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1261 ATOM 1254 H2 TIP3 410 5.941 8.605 -9.313 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1262 ATOM 1255 OH2 TIP3 411 5.561 6.134 -0.349 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1263 ATOM 1256 H1 TIP3 411 4.870 6.133 0.340 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1264 ATOM 1257 H2 TIP3 411 5.341 6.963 -0.827 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1265 ATOM 1258 OH2 TIP3 412 8.130 6.019 -6.674 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1266 ATOM 1259 H1 TIP3 412 7.187 5.780 -6.810 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1267 ATOM 1260 H2 TIP3 412 8.544 5.138 -6.791 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1268 ATOM 1261 OH2 TIP3 413 6.706 5.880 -10.512 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1269 ATOM 1262 H1 TIP3 413 7.376 6.452 -10.952 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1270 ATOM 1263 H2 TIP3 413 6.347 6.512 -9.850 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1271 ATOM 1264 OH2 TIP3 414 12.373 5.974 -6.479 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1272 ATOM 1265 H1 TIP3 414 13.230 6.379 -6.648 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1273 ATOM 1266 H2 TIP3 414 12.158 6.287 -5.590 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1274 ATOM 1267 OH2 TIP3 415 8.669 7.316 -11.718 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1275 ATOM 1268 H1 TIP3 415 8.933 7.168 -12.636 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1276 ATOM 1269 H2 TIP3 415 9.438 7.769 -11.325 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1277 ATOM 1270 OH2 TIP3 416 8.114 6.769 2.814 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1278 ATOM 1271 H1 TIP3 416 7.560 6.014 3.105 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1279 ATOM 1272 H2 TIP3 416 8.951 6.544 3.276 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1280 ATOM 1273 OH2 TIP3 417 10.211 5.992 4.537 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1281 ATOM 1274 H1 TIP3 417 11.111 5.935 4.147 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1282 ATOM 1275 H2 TIP3 417 10.137 5.094 4.901 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1283 ATOM 1276 OH2 TIP3 418 -1.130 -3.240 11.993 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1284 ATOM 1277 H1 TIP3 418 -1.346 -2.293 11.833 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1285 ATOM 1278 H2 TIP3 418 -1.832 -3.650 11.444 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1286 ATOM 1279 OH2 TIP3 419 -13.113 -6.867 11.251 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1287 ATOM 1280 H1 TIP3 419 -12.563 -6.145 11.626 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1288 ATOM 1281 H2 TIP3 419 -13.894 -6.790 11.827 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1289 ATOM 1282 OH2 TIP3 420 -11.956 -4.794 12.472 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1290 ATOM 1283 H1 TIP3 420 -11.934 -4.572 13.428 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1291 ATOM 1284 H2 TIP3 420 -12.304 -3.983 12.085 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1292 ATOM 1285 OH2 TIP3 421 -0.035 -9.289 11.891 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1293 ATOM 1286 H1 TIP3 421 0.101 -9.459 12.834 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1294 ATOM 1287 H2 TIP3 421 0.784 -8.819 11.682 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1295 ATOM 1288 OH2 TIP3 422 -1.641 -0.791 10.826 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1296 ATOM 1289 H1 TIP3 422 -1.860 -0.790 9.874 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1297 ATOM 1290 H2 TIP3 422 -2.141 0.009 11.098 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1298 ATOM 1291 OH2 TIP3 423 -11.826 -0.808 9.693 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1299 ATOM 1292 H1 TIP3 423 -12.064 -0.436 8.826 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1300 ATOM 1293 H2 TIP3 423 -11.702 -0.010 10.242 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1301 ATOM 1294 OH2 TIP3 424 -0.309 2.627 11.974 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1302 ATOM 1295 H1 TIP3 424 0.104 1.737 12.060 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1303 ATOM 1296 H2 TIP3 424 0.293 3.142 12.542 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1304 ATOM 1297 OH2 TIP3 425 0.709 0.130 12.107 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1305 ATOM 1298 H1 TIP3 425 -0.056 -0.312 11.690 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1306 ATOM 1299 H2 TIP3 425 0.859 -0.416 12.902 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1307 ATOM 1300 OH2 TIP3 426 -2.760 -4.231 10.021 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1308 ATOM 1301 H1 TIP3 426 -3.448 -3.582 9.747 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1309 ATOM 1302 H2 TIP3 426 -2.182 -4.239 9.239 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1310 ATOM 1303 OH2 TIP3 427 -2.796 -5.500 6.531 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1311 ATOM 1304 H1 TIP3 427 -2.177 -5.254 7.242 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1312 ATOM 1305 H2 TIP3 427 -2.220 -6.077 5.987 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1313 ATOM 1306 OH2 TIP3 428 0.903 -4.029 10.353 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1314 ATOM 1307 H1 TIP3 428 0.240 -3.734 11.017 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1315 ATOM 1308 H2 TIP3 428 1.597 -4.400 10.917 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1316 ATOM 1309 OH2 TIP3 429 -7.626 -3.815 12.265 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1317 ATOM 1310 H1 TIP3 429 -8.034 -3.936 11.386 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1318 ATOM 1311 H2 TIP3 429 -7.491 -4.740 12.522 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1319 ATOM 1312 OH2 TIP3 430 -0.637 -4.719 8.175 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1320 ATOM 1313 H1 TIP3 430 -0.015 -4.352 8.843 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1321 ATOM 1314 H2 TIP3 430 -0.155 -4.529 7.339 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1322 ATOM 1315 OH2 TIP3 431 -2.765 1.664 11.319 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1323 ATOM 1316 H1 TIP3 431 -1.886 2.067 11.473 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1324 ATOM 1317 H2 TIP3 431 -3.251 2.453 11.003 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1325 ATOM 1318 OH2 TIP3 432 3.486 -12.846 8.834 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1326 ATOM 1319 H1 TIP3 432 2.589 -12.593 9.125 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1327 ATOM 1320 H2 TIP3 432 3.681 -12.168 8.153 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1328 ATOM 1321 OH2 TIP3 433 -8.623 -4.443 9.795 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1329 ATOM 1322 H1 TIP3 433 -9.256 -3.818 9.368 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1330 ATOM 1323 H2 TIP3 433 -9.088 -5.283 9.706 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1331 ATOM 1324 OH2 TIP3 434 4.329 1.181 6.832 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1332 ATOM 1325 H1 TIP3 434 4.507 2.147 6.805 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1333 ATOM 1326 H2 TIP3 434 5.236 0.820 6.747 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1334 ATOM 1327 OH2 TIP3 435 -3.266 4.297 10.545 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1335 ATOM 1328 H1 TIP3 435 -3.446 4.379 9.579 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1336 ATOM 1329 H2 TIP3 435 -3.411 5.218 10.824 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1337 ATOM 1330 OH2 TIP3 436 -9.955 3.764 12.203 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1338 ATOM 1331 H1 TIP3 436 -9.939 3.562 13.171 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1339 ATOM 1332 H2 TIP3 436 -10.440 2.989 11.865 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1340 ATOM 1333 OH2 TIP3 437 -0.345 4.343 6.907 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1341 ATOM 1334 H1 TIP3 437 0.152 3.532 6.660 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1342 ATOM 1335 H2 TIP3 437 -0.484 4.193 7.864 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1343 ATOM 1336 OH2 TIP3 438 -0.635 4.026 9.654 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1344 ATOM 1337 H1 TIP3 438 -1.587 4.131 9.852 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1345 ATOM 1338 H2 TIP3 438 -0.383 3.454 10.410 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1346 ATOM 1339 OH2 TIP3 439 0.637 -4.521 5.724 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1347 ATOM 1340 H1 TIP3 439 0.612 -4.268 4.777 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1348 ATOM 1341 H2 TIP3 439 1.528 -4.181 5.959 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1349 ATOM 1342 OH2 TIP3 440 -3.666 -10.345 7.007 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1350 ATOM 1343 H1 TIP3 440 -4.277 -10.515 7.754 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1351 ATOM 1344 H2 TIP3 440 -4.088 -10.865 6.299 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1352 ATOM 1345 OH2 TIP3 441 -7.652 -7.071 12.445 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1353 ATOM 1346 H1 TIP3 441 -8.616 -7.238 12.432 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1354 ATOM 1347 H2 TIP3 441 -7.456 -7.253 11.500 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1355 ATOM 1348 OH2 TIP3 442 -2.624 -6.838 10.947 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1356 ATOM 1349 H1 TIP3 442 -2.761 -5.898 10.707 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1357 ATOM 1350 H2 TIP3 442 -1.860 -7.069 10.386 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1358 ATOM 1351 OH2 TIP3 443 -6.656 -9.600 5.747 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1359 ATOM 1352 H1 TIP3 443 -7.022 -9.796 6.635 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1360 ATOM 1353 H2 TIP3 443 -7.288 -8.912 5.461 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1361 ATOM 1354 OH2 TIP3 444 -12.717 -10.403 12.266 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1362 ATOM 1355 H1 TIP3 444 -12.889 -9.553 12.720 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1363 ATOM 1356 H2 TIP3 444 -11.757 -10.488 12.360 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1364 ATOM 1357 OH2 TIP3 445 -12.032 -8.877 8.727 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1365 ATOM 1358 H1 TIP3 445 -11.550 -8.609 7.921 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1366 ATOM 1359 H2 TIP3 445 -12.695 -8.181 8.733 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1367 ATOM 1360 OH2 TIP3 446 -10.291 -7.907 11.974 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1368 ATOM 1361 H1 TIP3 446 -10.971 -7.831 11.282 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1369 ATOM 1362 H2 TIP3 446 -9.998 -8.834 11.872 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1370 ATOM 1363 OH2 TIP3 447 -7.262 -7.804 9.799 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1371 ATOM 1364 H1 TIP3 447 -6.299 -7.942 9.873 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1372 ATOM 1365 H2 TIP3 447 -7.349 -7.408 8.901 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1373 ATOM 1366 OH2 TIP3 448 -7.545 -6.865 7.270 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1374 ATOM 1367 H1 TIP3 448 -8.042 -7.099 6.462 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1375 ATOM 1368 H2 TIP3 448 -6.824 -6.322 6.885 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1376 ATOM 1369 OH2 TIP3 449 -9.505 -10.624 12.091 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1377 ATOM 1370 H1 TIP3 449 -9.877 -11.500 11.823 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1378 ATOM 1371 H2 TIP3 449 -8.602 -10.715 11.760 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1379 ATOM 1372 OH2 TIP3 450 -4.649 -2.342 9.283 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1380 ATOM 1373 H1 TIP3 450 -5.432 -2.618 8.758 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1381 ATOM 1374 H2 TIP3 450 -5.076 -2.079 10.131 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1382 ATOM 1375 OH2 TIP3 451 -1.150 -9.461 7.534 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1383 ATOM 1376 H1 TIP3 451 -2.120 -9.557 7.384 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1384 ATOM 1377 H2 TIP3 451 -1.074 -8.597 7.990 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1385 ATOM 1378 OH2 TIP3 452 -0.452 -7.313 9.167 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1386 ATOM 1379 H1 TIP3 452 0.448 -7.441 9.525 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1387 ATOM 1380 H2 TIP3 452 -0.397 -6.414 8.788 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1388 ATOM 1381 OH2 TIP3 453 -2.898 -0.463 8.304 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1389 ATOM 1382 H1 TIP3 453 -3.377 0.377 8.404 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1390 ATOM 1383 H2 TIP3 453 -3.589 -1.115 8.557 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1391 ATOM 1384 OH2 TIP3 454 4.269 -6.886 8.790 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1392 ATOM 1385 H1 TIP3 454 3.838 -7.084 7.921 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1393 ATOM 1386 H2 TIP3 454 4.513 -5.951 8.603 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1394 ATOM 1387 OH2 TIP3 455 3.189 1.525 9.381 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1395 ATOM 1388 H1 TIP3 455 2.517 0.857 9.575 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1396 ATOM 1389 H2 TIP3 455 3.464 1.287 8.474 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1397 ATOM 1390 OH2 TIP3 456 -7.463 0.591 11.911 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1398 ATOM 1391 H1 TIP3 456 -7.151 1.514 11.999 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1399 ATOM 1392 H2 TIP3 456 -8.273 0.735 11.403 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1400 ATOM 1393 OH2 TIP3 457 -11.832 -4.498 7.087 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1401 ATOM 1394 H1 TIP3 457 -11.217 -3.916 7.589 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1402 ATOM 1395 H2 TIP3 457 -12.687 -4.108 7.330 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1403 ATOM 1396 OH2 TIP3 458 -5.965 -1.619 11.576 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1404 ATOM 1397 H1 TIP3 458 -6.580 -0.867 11.650 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1405 ATOM 1398 H2 TIP3 458 -6.522 -2.371 11.889 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1406 ATOM 1399 OH2 TIP3 459 -7.202 3.326 11.707 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1407 ATOM 1400 H1 TIP3 459 -8.116 3.640 11.857 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1408 ATOM 1401 H2 TIP3 459 -7.018 3.627 10.809 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1409 ATOM 1402 OH2 TIP3 460 0.623 -0.298 6.924 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1410 ATOM 1403 H1 TIP3 460 0.835 -0.847 7.716 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1411 ATOM 1404 H2 TIP3 460 -0.329 -0.455 6.799 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1412 ATOM 1405 OH2 TIP3 461 4.845 3.881 7.019 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1413 ATOM 1406 H1 TIP3 461 5.101 4.607 6.426 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1414 ATOM 1407 H2 TIP3 461 4.144 4.337 7.533 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1415 ATOM 1408 OH2 TIP3 462 1.636 -1.739 8.986 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1416 ATOM 1409 H1 TIP3 462 1.296 -2.472 9.531 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1417 ATOM 1410 H2 TIP3 462 2.598 -1.851 9.138 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1418 ATOM 1411 OH2 TIP3 463 -7.261 0.337 8.589 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1419 ATOM 1412 H1 TIP3 463 -6.508 0.098 9.137 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1420 ATOM 1413 H2 TIP3 463 -6.840 1.067 8.077 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1421 ATOM 1414 OH2 TIP3 464 -10.309 -2.726 8.524 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1422 ATOM 1415 H1 TIP3 464 -10.878 -2.170 9.104 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1423 ATOM 1416 H2 TIP3 464 -9.852 -2.008 8.038 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1424 ATOM 1417 OH2 TIP3 465 -1.261 -10.762 9.986 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1425 ATOM 1418 H1 TIP3 465 -1.161 -10.307 9.125 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1426 ATOM 1419 H2 TIP3 465 -0.885 -10.095 10.612 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1427 ATOM 1420 OH2 TIP3 466 -4.734 -8.561 10.909 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1428 ATOM 1421 H1 TIP3 466 -3.962 -7.947 10.944 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1429 ATOM 1422 H2 TIP3 466 -4.943 -8.674 11.847 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1430 ATOM 1423 OH2 TIP3 467 -3.314 -11.723 11.478 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1431 ATOM 1424 H1 TIP3 467 -3.309 -10.991 12.106 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1432 ATOM 1425 H2 TIP3 467 -2.633 -11.414 10.842 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1433 ATOM 1426 OH2 TIP3 468 -7.799 -10.150 8.172 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1434 ATOM 1427 H1 TIP3 468 -7.972 -9.400 8.768 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1435 ATOM 1428 H2 TIP3 468 -6.949 -10.473 8.545 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1436 ATOM 1429 OH2 TIP3 469 -9.409 -0.455 7.168 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1437 ATOM 1430 H1 TIP3 469 -8.700 -0.042 7.716 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1438 ATOM 1431 H2 TIP3 469 -8.850 -0.985 6.557 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1439 ATOM 1432 OH2 TIP3 470 -11.472 -7.239 6.658 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1440 ATOM 1433 H1 TIP3 470 -11.580 -6.285 6.829 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1441 ATOM 1434 H2 TIP3 470 -11.721 -7.328 5.731 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1442 ATOM 1435 OH2 TIP3 471 -11.569 1.656 11.132 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1443 ATOM 1436 H1 TIP3 471 -12.402 1.704 11.631 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1444 ATOM 1437 H2 TIP3 471 -11.693 2.306 10.401 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1445 ATOM 1438 OH2 TIP3 472 -3.497 2.162 5.031 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1446 ATOM 1439 H1 TIP3 472 -4.142 2.220 5.768 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1447 ATOM 1440 H2 TIP3 472 -3.108 1.286 5.183 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1448 ATOM 1441 OH2 TIP3 473 1.075 2.212 5.989 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1449 ATOM 1442 H1 TIP3 473 1.013 1.328 6.411 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1450 ATOM 1443 H2 TIP3 473 1.913 2.152 5.499 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1451 ATOM 1444 OH2 TIP3 474 -7.949 -2.220 5.716 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1452 ATOM 1445 H1 TIP3 474 -7.582 -2.655 6.511 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1453 ATOM 1446 H2 TIP3 474 -7.110 -2.101 5.214 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1454 ATOM 1447 OH2 TIP3 475 -2.018 -0.420 5.673 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1455 ATOM 1448 H1 TIP3 475 -2.432 -0.465 6.560 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1456 ATOM 1449 H2 TIP3 475 -2.181 -1.335 5.350 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1457 ATOM 1450 OH2 TIP3 476 -6.755 -3.462 7.935 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1458 ATOM 1451 H1 TIP3 476 -7.296 -3.973 8.568 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1459 ATOM 1452 H2 TIP3 476 -6.351 -4.161 7.377 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1460 ATOM 1453 OH2 TIP3 477 -5.544 -5.293 6.265 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1461 ATOM 1454 H1 TIP3 477 -5.536 -5.061 5.311 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1462 ATOM 1455 H2 TIP3 477 -4.581 -5.404 6.424 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1463 ATOM 1456 OH2 TIP3 478 3.195 -3.515 5.853 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1464 ATOM 1457 H1 TIP3 478 3.340 -3.661 4.897 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1465 ATOM 1458 H2 TIP3 478 3.131 -2.529 5.850 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1466 ATOM 1459 OH2 TIP3 479 -12.099 -0.331 6.883 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1467 ATOM 1460 H1 TIP3 479 -11.128 -0.217 7.006 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1468 ATOM 1461 H2 TIP3 479 -12.083 -1.057 6.225 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1469 ATOM 1462 OH2 TIP3 480 4.240 -2.311 9.611 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1470 ATOM 1463 H1 TIP3 480 5.000 -1.703 9.718 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1471 ATOM 1464 H2 TIP3 480 4.340 -2.912 10.385 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1472 ATOM 1465 OH2 TIP3 481 4.474 -4.269 11.473 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1473 ATOM 1466 H1 TIP3 481 3.800 -4.792 11.951 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1474 ATOM 1467 H2 TIP3 481 5.265 -4.362 12.042 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1475 ATOM 1468 OH2 TIP3 482 4.847 -4.364 7.871 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1476 ATOM 1469 H1 TIP3 482 4.269 -4.135 7.108 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1477 ATOM 1470 H2 TIP3 482 4.616 -3.629 8.478 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1478 ATOM 1471 OH2 TIP3 483 3.180 -7.275 6.323 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1479 ATOM 1472 H1 TIP3 483 3.034 -6.769 5.514 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1480 ATOM 1473 H2 TIP3 483 2.847 -8.153 6.033 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1481 ATOM 1474 OH2 TIP3 484 2.350 -5.732 12.437 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1482 ATOM 1475 H1 TIP3 484 2.092 -6.457 11.830 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1483 ATOM 1476 H2 TIP3 484 1.533 -5.524 12.924 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1484 ATOM 1477 OH2 TIP3 485 2.263 -9.691 5.482 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1485 ATOM 1478 H1 TIP3 485 2.858 -10.305 5.956 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1486 ATOM 1479 H2 TIP3 485 1.439 -10.201 5.400 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1487 ATOM 1480 OH2 TIP3 486 2.148 -7.727 10.437 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1488 ATOM 1481 H1 TIP3 486 2.437 -8.668 10.499 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1489 ATOM 1482 H2 TIP3 486 2.878 -7.371 9.888 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1490 ATOM 1483 OH2 TIP3 487 2.833 -10.388 10.745 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1491 ATOM 1484 H1 TIP3 487 3.132 -10.787 11.591 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1492 ATOM 1485 H2 TIP3 487 2.160 -11.040 10.470 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1493 ATOM 1486 OH2 TIP3 488 4.262 -11.023 6.948 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1494 ATOM 1487 H1 TIP3 488 4.894 -11.494 6.364 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1495 ATOM 1488 H2 TIP3 488 4.839 -10.330 7.329 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1496 ATOM 1489 OH2 TIP3 489 -13.346 -11.106 9.458 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1497 ATOM 1490 H1 TIP3 489 -13.290 -11.108 10.426 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1498 ATOM 1491 H2 TIP3 489 -12.758 -10.340 9.245 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1499 ATOM 1492 OH2 TIP3 490 2.126 3.978 12.776 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1500 ATOM 1493 H1 TIP3 490 2.641 3.896 11.947 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1501 ATOM 1494 H2 TIP3 490 2.247 4.918 12.973 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1502 ATOM 1495 OH2 TIP3 491 3.821 -11.814 12.896 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1503 ATOM 1496 H1 TIP3 491 3.816 -12.789 12.840 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1504 ATOM 1497 H2 TIP3 491 4.773 -11.586 12.826 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1505 ATOM 1498 OH2 TIP3 492 -10.664 -12.971 11.463 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1506 ATOM 1499 H1 TIP3 492 -11.547 -13.317 11.250 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1507 ATOM 1500 H2 TIP3 492 -10.200 -13.807 11.641 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1508 ATOM 1501 OH2 TIP3 493 -12.067 -12.692 7.593 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1509 ATOM 1502 H1 TIP3 493 -11.344 -12.067 7.395 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1510 ATOM 1503 H2 TIP3 493 -12.592 -12.185 8.245 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1511 ATOM 1504 OH2 TIP3 494 -6.052 -12.004 11.567 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1512 ATOM 1505 H1 TIP3 494 -5.075 -12.020 11.610 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1513 ATOM 1506 H2 TIP3 494 -6.257 -12.486 12.392 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1514 ATOM 1507 OH2 TIP3 495 0.967 -12.322 9.842 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1515 ATOM 1508 H1 TIP3 495 0.154 -11.790 9.974 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1516 ATOM 1509 H2 TIP3 495 0.571 -13.184 9.595 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1517 ATOM 1510 OH2 TIP3 496 -11.845 3.450 9.053 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1518 ATOM 1511 H1 TIP3 496 -12.755 3.198 8.793 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1519 ATOM 1512 H2 TIP3 496 -11.818 4.383 8.769 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1520 ATOM 1513 OH2 TIP3 497 -9.848 -11.222 6.662 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1521 ATOM 1514 H1 TIP3 497 -9.370 -11.931 6.202 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1522 ATOM 1515 H2 TIP3 497 -9.158 -10.873 7.270 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1523 ATOM 1516 OH2 TIP3 498 -5.341 -10.651 9.230 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1524 ATOM 1517 H1 TIP3 498 -5.597 -11.277 9.940 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1525 ATOM 1518 H2 TIP3 498 -5.017 -9.905 9.780 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1526 ATOM 1519 OH2 TIP3 499 -3.365 4.770 7.901 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1527 ATOM 1520 H1 TIP3 499 -2.785 4.640 7.140 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1528 ATOM 1521 H2 TIP3 499 -4.092 4.140 7.694 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1529 ATOM 1522 OH2 TIP3 500 3.760 3.910 10.525 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1530 ATOM 1523 H1 TIP3 500 3.543 3.031 10.129 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1531 ATOM 1524 H2 TIP3 500 3.582 4.493 9.758 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1532 ATOM 1525 OH2 TIP3 501 -9.725 3.842 6.104 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1533 ATOM 1526 H1 TIP3 501 -10.072 3.776 7.007 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1534 ATOM 1527 H2 TIP3 501 -8.965 3.241 6.153 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1535 ATOM 1528 OH2 TIP3 502 6.286 -7.025 10.980 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1536 ATOM 1529 H1 TIP3 502 6.155 -6.165 11.407 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1537 ATOM 1530 H2 TIP3 502 5.589 -7.020 10.302 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1538 ATOM 1531 OH2 TIP3 503 6.825 -4.596 12.786 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1539 ATOM 1532 H1 TIP3 503 6.967 -4.723 13.747 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1540 ATOM 1533 H2 TIP3 503 7.579 -4.036 12.571 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1541 ATOM 1534 OH2 TIP3 504 6.531 -0.708 9.430 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1542 ATOM 1535 H1 TIP3 504 6.471 -0.334 8.528 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1543 ATOM 1536 H2 TIP3 504 6.804 0.074 9.951 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1544 ATOM 1537 OH2 TIP3 505 11.914 -4.213 11.757 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1545 ATOM 1538 H1 TIP3 505 11.300 -4.150 11.006 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1546 ATOM 1539 H2 TIP3 505 11.727 -5.125 12.043 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1547 ATOM 1540 OH2 TIP3 506 10.099 -4.361 9.710 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1548 ATOM 1541 H1 TIP3 506 9.543 -3.605 9.406 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1549 ATOM 1542 H2 TIP3 506 9.460 -5.080 9.637 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1550 ATOM 1543 OH2 TIP3 507 8.964 3.520 12.144 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1551 ATOM 1544 H1 TIP3 507 8.866 3.449 13.123 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1552 ATOM 1545 H2 TIP3 507 8.352 2.831 11.833 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1553 ATOM 1546 OH2 TIP3 508 11.109 -6.940 11.910 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1554 ATOM 1547 H1 TIP3 508 10.177 -7.164 12.103 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1555 ATOM 1548 H2 TIP3 508 11.231 -7.369 11.041 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1556 ATOM 1549 OH2 TIP3 509 12.583 -9.303 5.359 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1557 ATOM 1550 H1 TIP3 509 12.359 -9.753 6.189 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1558 ATOM 1551 H2 TIP3 509 11.768 -8.797 5.188 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1559 ATOM 1552 OH2 TIP3 510 6.176 -10.485 12.837 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1560 ATOM 1553 H1 TIP3 510 6.642 -9.706 13.157 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1561 ATOM 1554 H2 TIP3 510 6.402 -10.507 11.893 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1562 ATOM 1555 OH2 TIP3 511 5.841 -9.108 8.261 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1563 ATOM 1556 H1 TIP3 511 6.590 -8.621 7.853 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1564 ATOM 1557 H2 TIP3 511 5.272 -8.356 8.521 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1565 ATOM 1558 OH2 TIP3 512 8.542 -7.904 12.353 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1566 ATOM 1559 H1 TIP3 512 7.784 -7.694 11.763 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1567 ATOM 1560 H2 TIP3 512 8.765 -8.831 12.109 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1568 ATOM 1561 OH2 TIP3 513 11.976 -7.809 9.373 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1569 ATOM 1562 H1 TIP3 513 12.752 -7.387 9.800 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1570 ATOM 1563 H2 TIP3 513 11.773 -7.220 8.620 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1571 ATOM 1564 OH2 TIP3 514 10.768 -6.545 7.144 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1572 ATOM 1565 H1 TIP3 514 9.841 -6.799 7.261 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1573 ATOM 1566 H2 TIP3 514 10.885 -6.855 6.218 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1574 ATOM 1567 OH2 TIP3 515 9.487 -10.440 11.834 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1575 ATOM 1568 H1 TIP3 515 9.071 -11.318 12.013 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1576 ATOM 1569 H2 TIP3 515 10.119 -10.699 11.154 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1577 ATOM 1570 OH2 TIP3 516 11.235 0.290 11.317 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1578 ATOM 1571 H1 TIP3 516 11.777 0.913 11.829 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1579 ATOM 1572 H2 TIP3 516 10.648 0.890 10.838 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1580 ATOM 1573 OH2 TIP3 517 7.434 -4.719 7.050 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1581 ATOM 1574 H1 TIP3 517 7.852 -3.985 7.547 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1582 ATOM 1575 H2 TIP3 517 6.501 -4.609 7.344 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1583 ATOM 1576 OH2 TIP3 518 12.579 -1.666 12.614 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1584 ATOM 1577 H1 TIP3 518 12.048 -1.147 11.981 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1585 ATOM 1578 H2 TIP3 518 12.480 -2.579 12.244 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1586 ATOM 1579 OH2 TIP3 519 11.410 3.740 10.922 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1587 ATOM 1580 H1 TIP3 519 10.544 3.717 11.378 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1588 ATOM 1581 H2 TIP3 519 11.855 4.467 11.411 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1589 ATOM 1582 OH2 TIP3 520 13.078 1.107 5.251 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1590 ATOM 1583 H1 TIP3 520 12.733 0.326 4.798 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1591 ATOM 1584 H2 TIP3 520 13.502 0.713 6.036 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1592 ATOM 1585 OH2 TIP3 521 11.749 0.368 8.015 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1593 ATOM 1586 H1 TIP3 521 12.360 -0.104 8.589 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1594 ATOM 1587 H2 TIP3 521 12.030 1.300 8.155 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1595 ATOM 1588 OH2 TIP3 522 8.384 -2.596 8.620 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1596 ATOM 1589 H1 TIP3 522 7.695 -2.049 9.053 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1597 ATOM 1590 H2 TIP3 522 8.832 -1.901 8.090 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1598 ATOM 1591 OH2 TIP3 523 12.506 2.930 8.601 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1599 ATOM 1592 H1 TIP3 523 12.368 3.727 8.044 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1600 ATOM 1593 H2 TIP3 523 12.079 3.221 9.443 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1601 ATOM 1594 OH2 TIP3 524 11.445 -10.196 7.955 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1602 ATOM 1595 H1 TIP3 524 11.453 -9.379 8.488 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1603 ATOM 1596 H2 TIP3 524 12.160 -10.694 8.403 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1604 ATOM 1597 OH2 TIP3 525 9.443 -0.637 7.034 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1605 ATOM 1598 H1 TIP3 525 10.215 -0.144 7.402 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1606 ATOM 1599 H2 TIP3 525 9.911 -1.196 6.378 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1607 ATOM 1600 OH2 TIP3 526 7.637 -7.456 6.937 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1608 ATOM 1601 H1 TIP3 526 7.523 -6.484 6.937 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1609 ATOM 1602 H2 TIP3 526 7.559 -7.681 5.999 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1610 ATOM 1603 OH2 TIP3 527 7.099 1.681 10.873 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1611 ATOM 1604 H1 TIP3 527 6.196 1.902 11.125 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1612 ATOM 1605 H2 TIP3 527 7.229 2.314 10.129 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1613 ATOM 1606 OH2 TIP3 528 10.775 -2.419 5.460 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1614 ATOM 1607 H1 TIP3 528 11.180 -2.927 6.193 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1615 ATOM 1608 H2 TIP3 528 11.476 -2.524 4.778 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1616 ATOM 1609 OH2 TIP3 529 11.887 -4.021 7.520 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1617 ATOM 1610 H1 TIP3 529 11.412 -3.980 8.368 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1618 ATOM 1611 H2 TIP3 529 11.684 -4.945 7.269 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1619 ATOM 1612 OH2 TIP3 530 12.695 5.242 7.152 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1620 ATOM 1613 H1 TIP3 530 13.572 5.588 7.415 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1621 ATOM 1614 H2 TIP3 530 12.709 5.327 6.194 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1622 ATOM 1615 OH2 TIP3 531 6.802 -0.078 6.691 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1623 ATOM 1616 H1 TIP3 531 7.769 -0.213 6.805 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1624 ATOM 1617 H2 TIP3 531 6.617 -0.752 5.997 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1625 ATOM 1618 OH2 TIP3 532 5.674 4.758 12.301 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1626 ATOM 1619 H1 TIP3 532 5.101 4.320 11.634 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1627 ATOM 1620 H2 TIP3 532 5.450 4.290 13.128 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1628 ATOM 1621 OH2 TIP3 533 5.758 -11.111 10.068 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1629 ATOM 1622 H1 TIP3 533 4.790 -11.155 10.156 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1630 ATOM 1623 H2 TIP3 533 5.843 -10.328 9.480 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1631 ATOM 1624 OH2 TIP3 534 8.421 -12.891 12.123 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1632 ATOM 1625 H1 TIP3 534 7.500 -13.078 11.877 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1633 ATOM 1626 H2 TIP3 534 8.788 -13.786 12.039 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1634 ATOM 1627 OH2 TIP3 535 7.219 -12.646 8.245 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1635 ATOM 1628 H1 TIP3 535 7.817 -12.039 7.767 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1636 ATOM 1629 H2 TIP3 535 6.752 -12.037 8.846 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1637 ATOM 1630 OH2 TIP3 536 12.996 -12.760 12.704 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1638 ATOM 1631 H1 TIP3 536 13.505 -11.945 12.529 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1639 ATOM 1632 H2 TIP3 536 12.978 -12.776 13.665 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1640 ATOM 1633 OH2 TIP3 537 6.905 3.465 8.860 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1641 ATOM 1634 H1 TIP3 537 6.158 3.445 8.232 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1642 ATOM 1635 H2 TIP3 537 7.082 4.428 8.872 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1643 ATOM 1636 OH2 TIP3 538 9.106 -11.183 6.687 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1644 ATOM 1637 H1 TIP3 538 9.484 -11.814 6.043 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1645 ATOM 1638 H2 TIP3 538 9.903 -10.898 7.181 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1646 ATOM 1639 OH2 TIP3 539 8.471 3.690 5.950 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1647 ATOM 1640 H1 TIP3 539 8.370 3.755 6.910 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1648 ATOM 1641 H2 TIP3 539 9.399 3.387 5.857 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1649 ATOM 1642 OH2 TIP3 540 -12.798 12.141 11.411 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1650 ATOM 1643 H1 TIP3 540 -13.414 12.800 11.806 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1651 ATOM 1644 H2 TIP3 540 -13.158 11.302 11.743 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1652 ATOM 1645 OH2 TIP3 541 0.112 9.710 11.954 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1653 ATOM 1646 H1 TIP3 541 0.597 9.407 12.745 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1654 ATOM 1647 H2 TIP3 541 0.822 10.116 11.437 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1655 ATOM 1648 OH2 TIP3 542 -2.870 12.728 6.737 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1656 ATOM 1649 H1 TIP3 542 -2.451 13.097 7.518 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1657 ATOM 1650 H2 TIP3 542 -2.121 12.370 6.220 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1658 ATOM 1651 OH2 TIP3 543 3.112 5.526 8.332 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1659 ATOM 1652 H1 TIP3 543 2.192 5.708 8.622 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1660 ATOM 1653 H2 TIP3 543 3.362 6.409 7.991 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1661 ATOM 1654 OH2 TIP3 544 -3.554 8.727 6.886 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1662 ATOM 1655 H1 TIP3 544 -4.251 8.606 7.562 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1663 ATOM 1656 H2 TIP3 544 -3.911 8.167 6.162 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1664 ATOM 1657 OH2 TIP3 545 -7.363 11.322 12.475 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1665 ATOM 1658 H1 TIP3 545 -8.329 11.458 12.510 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1666 ATOM 1659 H2 TIP3 545 -7.263 11.230 11.500 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1667 ATOM 1660 OH2 TIP3 546 -2.557 12.302 10.696 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1668 ATOM 1661 H1 TIP3 546 -2.768 13.219 10.939 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1669 ATOM 1662 H2 TIP3 546 -1.689 12.375 10.271 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1670 ATOM 1663 OH2 TIP3 547 -6.710 9.304 5.761 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1671 ATOM 1664 H1 TIP3 547 -7.043 9.092 6.655 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1672 ATOM 1665 H2 TIP3 547 -7.347 9.982 5.488 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1673 ATOM 1666 OH2 TIP3 548 -12.850 9.378 12.385 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1674 ATOM 1667 H1 TIP3 548 -13.425 9.163 13.142 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1675 ATOM 1668 H2 TIP3 548 -11.968 9.288 12.772 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1676 ATOM 1669 OH2 TIP3 549 -12.215 9.766 8.180 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1677 ATOM 1670 H1 TIP3 549 -11.386 10.234 7.990 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1678 ATOM 1671 H2 TIP3 549 -12.753 10.167 7.486 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1679 ATOM 1672 OH2 TIP3 550 -10.177 11.312 12.110 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1680 ATOM 1673 H1 TIP3 550 -11.005 11.378 11.597 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1681 ATOM 1674 H2 TIP3 550 -9.961 10.354 11.998 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1682 ATOM 1675 OH2 TIP3 551 -7.142 10.996 9.748 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1683 ATOM 1676 H1 TIP3 551 -6.189 10.919 9.607 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1684 ATOM 1677 H2 TIP3 551 -7.418 11.461 8.921 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1685 ATOM 1678 OH2 TIP3 552 -7.684 11.916 7.273 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1686 ATOM 1679 H1 TIP3 552 -8.208 11.695 6.486 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1687 ATOM 1680 H2 TIP3 552 -6.909 12.365 6.866 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1688 ATOM 1681 OH2 TIP3 553 -9.452 8.689 11.961 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1689 ATOM 1682 H1 TIP3 553 -9.914 7.822 11.890 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1690 ATOM 1683 H2 TIP3 553 -8.556 8.441 11.705 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1691 ATOM 1684 OH2 TIP3 554 -1.238 9.526 7.888 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1692 ATOM 1685 H1 TIP3 554 -2.075 9.186 7.483 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1693 ATOM 1686 H2 TIP3 554 -1.458 10.458 7.971 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1694 ATOM 1687 OH2 TIP3 555 0.011 12.147 9.139 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1695 ATOM 1688 H1 TIP3 555 0.572 11.595 9.713 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1696 ATOM 1689 H2 TIP3 555 0.340 11.862 8.275 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1697 ATOM 1690 OH2 TIP3 556 4.240 11.612 8.761 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1698 ATOM 1691 H1 TIP3 556 3.886 11.462 7.847 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1699 ATOM 1692 H2 TIP3 556 4.111 12.591 8.793 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1700 ATOM 1693 OH2 TIP3 557 -1.261 8.074 10.209 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1701 ATOM 1694 H1 TIP3 557 -1.266 8.621 9.395 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1702 ATOM 1695 H2 TIP3 557 -0.876 8.693 10.869 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1703 ATOM 1696 OH2 TIP3 558 -4.372 10.257 10.916 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1704 ATOM 1697 H1 TIP3 558 -3.655 10.920 10.783 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1705 ATOM 1698 H2 TIP3 558 -4.723 10.543 11.768 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1706 ATOM 1699 OH2 TIP3 559 -3.653 7.082 11.040 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1707 ATOM 1700 H1 TIP3 559 -3.844 7.913 11.500 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1708 ATOM 1701 H2 TIP3 559 -2.747 7.282 10.710 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1709 ATOM 1702 OH2 TIP3 560 -7.798 8.663 8.233 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1710 ATOM 1703 H1 TIP3 560 -7.912 9.454 8.789 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1711 ATOM 1704 H2 TIP3 560 -6.916 8.368 8.552 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1712 ATOM 1705 OH2 TIP3 561 -11.355 11.868 6.638 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1713 ATOM 1706 H1 TIP3 561 -11.592 12.719 7.071 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1714 ATOM 1707 H2 TIP3 561 -11.777 11.962 5.782 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1715 ATOM 1708 OH2 TIP3 562 -5.582 13.032 6.039 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1716 ATOM 1709 H1 TIP3 562 -5.386 13.879 5.577 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1717 ATOM 1710 H2 TIP3 562 -4.679 12.811 6.346 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1718 ATOM 1711 OH2 TIP3 563 3.275 11.333 6.281 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1719 ATOM 1712 H1 TIP3 563 3.755 11.818 5.587 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1720 ATOM 1713 H2 TIP3 563 2.928 10.572 5.770 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1721 ATOM 1714 OH2 TIP3 564 2.690 12.617 12.250 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1722 ATOM 1715 H1 TIP3 564 2.646 11.898 11.595 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1723 ATOM 1716 H2 TIP3 564 1.811 13.007 12.168 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1724 ATOM 1717 OH2 TIP3 565 2.422 8.975 5.149 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1725 ATOM 1718 H1 TIP3 565 2.807 8.491 5.908 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1726 ATOM 1719 H2 TIP3 565 1.476 8.718 5.195 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1727 ATOM 1720 OH2 TIP3 566 2.165 10.651 10.307 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1728 ATOM 1721 H1 TIP3 566 2.337 9.678 10.316 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1729 ATOM 1722 H2 TIP3 566 2.901 10.924 9.717 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1730 ATOM 1723 OH2 TIP3 567 2.814 8.004 10.372 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1731 ATOM 1724 H1 TIP3 567 3.012 7.494 11.189 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1732 ATOM 1725 H2 TIP3 567 2.128 7.417 9.984 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1733 ATOM 1726 OH2 TIP3 568 4.057 7.828 7.091 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1734 ATOM 1727 H1 TIP3 568 4.577 7.212 6.537 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1735 ATOM 1728 H2 TIP3 568 4.734 8.495 7.324 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1736 ATOM 1729 OH2 TIP3 569 -12.970 7.895 9.957 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1737 ATOM 1730 H1 TIP3 569 -13.021 8.372 10.810 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1738 ATOM 1731 H2 TIP3 569 -12.721 8.638 9.360 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1739 ATOM 1732 OH2 TIP3 570 3.669 6.619 12.534 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1740 ATOM 1733 H1 TIP3 570 4.340 5.918 12.421 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1741 ATOM 1734 H2 TIP3 570 4.258 7.342 12.817 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1742 ATOM 1735 OH2 TIP3 571 -10.783 6.333 11.858 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1743 ATOM 1736 H1 TIP3 571 -11.222 6.167 11.018 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1744 ATOM 1737 H2 TIP3 571 -10.404 5.446 12.050 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1745 ATOM 1738 OH2 TIP3 572 -11.880 6.120 8.148 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1746 ATOM 1739 H1 TIP3 572 -11.184 6.631 7.680 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1747 ATOM 1740 H2 TIP3 572 -12.236 6.799 8.762 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1748 ATOM 1741 OH2 TIP3 573 -6.110 6.082 12.070 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1749 ATOM 1742 H1 TIP3 573 -5.212 6.293 11.766 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1750 ATOM 1743 H2 TIP3 573 -6.091 5.123 12.165 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1751 ATOM 1744 OH2 TIP3 574 0.788 6.340 9.524 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1752 ATOM 1745 H1 TIP3 574 0.013 6.911 9.709 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1753 ATOM 1746 H2 TIP3 574 0.348 5.463 9.580 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1754 ATOM 1747 OH2 TIP3 575 -9.827 7.450 6.775 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1755 ATOM 1748 H1 TIP3 575 -9.310 6.930 6.128 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1756 ATOM 1749 H2 TIP3 575 -9.115 7.832 7.335 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1757 ATOM 1750 OH2 TIP3 576 -5.217 8.392 9.088 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1758 ATOM 1751 H1 TIP3 576 -4.816 7.598 9.486 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1759 ATOM 1752 H2 TIP3 576 -4.921 9.073 9.732 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1760 ATOM 1753 OH2 TIP3 577 6.216 12.742 10.782 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1761 ATOM 1754 H1 TIP3 577 6.083 13.556 10.272 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1762 ATOM 1755 H2 TIP3 577 5.611 12.143 10.320 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1763 ATOM 1756 OH2 TIP3 578 11.100 11.104 12.354 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1764 ATOM 1757 H1 TIP3 578 10.148 11.262 12.182 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1765 ATOM 1758 H2 TIP3 578 11.431 11.034 11.431 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1766 ATOM 1759 OH2 TIP3 579 12.480 10.007 5.620 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1767 ATOM 1760 H1 TIP3 579 12.183 9.366 6.294 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1768 ATOM 1761 H2 TIP3 579 11.766 9.972 4.970 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1769 ATOM 1762 OH2 TIP3 580 5.837 8.297 12.915 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1770 ATOM 1763 H1 TIP3 580 6.740 8.502 13.187 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1771 ATOM 1764 H2 TIP3 580 5.954 8.193 11.946 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1772 ATOM 1765 OH2 TIP3 581 5.968 9.707 7.938 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1773 ATOM 1766 H1 TIP3 581 6.666 10.282 7.561 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1774 ATOM 1767 H2 TIP3 581 5.377 10.402 8.298 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1775 ATOM 1768 OH2 TIP3 582 8.363 11.320 11.953 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1776 ATOM 1769 H1 TIP3 582 7.566 11.591 11.455 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1777 ATOM 1770 H2 TIP3 582 8.416 10.357 11.751 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1778 ATOM 1771 OH2 TIP3 583 11.987 10.955 9.711 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1779 ATOM 1772 H1 TIP3 583 12.840 11.411 9.660 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1780 ATOM 1773 H2 TIP3 583 11.518 11.369 8.947 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1781 ATOM 1774 OH2 TIP3 584 10.835 11.808 7.474 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1782 ATOM 1775 H1 TIP3 584 9.912 11.929 7.210 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1783 ATOM 1776 H2 TIP3 584 11.236 11.458 6.665 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1784 ATOM 1777 OH2 TIP3 585 8.949 8.660 11.645 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1785 ATOM 1778 H1 TIP3 585 8.618 7.740 11.768 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1786 ATOM 1779 H2 TIP3 585 9.844 8.487 11.336 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1787 ATOM 1780 OH2 TIP3 586 11.436 8.610 7.911 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1788 ATOM 1781 H1 TIP3 586 11.493 9.350 8.543 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1789 ATOM 1782 H2 TIP3 586 11.939 7.925 8.380 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1790 ATOM 1783 OH2 TIP3 587 7.481 11.899 7.038 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1791 ATOM 1784 H1 TIP3 587 7.396 12.734 7.553 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1792 ATOM 1785 H2 TIP3 587 7.245 12.205 6.157 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1793 ATOM 1786 OH2 TIP3 588 5.702 8.039 10.122 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1794 ATOM 1787 H1 TIP3 588 4.729 7.972 10.101 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1795 ATOM 1788 H2 TIP3 588 5.869 8.638 9.367 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1796 ATOM 1789 OH2 TIP3 589 8.118 6.162 12.222 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1797 ATOM 1790 H1 TIP3 589 7.194 5.847 12.150 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1798 ATOM 1791 H2 TIP3 589 8.575 5.302 12.126 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1799 ATOM 1792 OH2 TIP3 590 7.240 6.173 8.375 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1800 ATOM 1793 H1 TIP3 590 7.795 6.735 7.801 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1801 ATOM 1794 H2 TIP3 590 6.845 6.817 8.985 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1802 ATOM 1795 OH2 TIP3 591 12.672 5.671 12.388 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1803 ATOM 1796 H1 TIP3 591 13.455 6.140 12.084 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1804 ATOM 1797 H2 TIP3 591 12.898 5.419 13.300 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1805 ATOM 1798 OH2 TIP3 592 9.071 7.621 6.638 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1806 ATOM 1799 H1 TIP3 592 9.494 6.987 6.028 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1807 ATOM 1800 H2 TIP3 592 9.845 7.955 7.135 1.00 0.00 SOLV
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1808 ATOM 1801 SOD SOD 1 -8.032 5.354 -7.781 1.00 0.00 SOD
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1809 ATOM 1802 CLA CLA 1 -5.382 2.471 7.495 1.00 0.00 CLA
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1810 TER 1803 CLA 1
f4a1e92ca3d2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
chemteam
parents:
diff changeset
1811 END