Mercurial > repos > chemteam > acpype_amber2gromacs

annotate test-data/ZAFF.prep @ 1:5b4ae74b7f0b draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:19:05 +0000
parents
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1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
1 1 1 2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
2 ZAFF_201108 set created by MTK++/MCPB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
3 CYSTEINE with negative charge
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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4
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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5 CY1 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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6 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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7 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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8 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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9 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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10 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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11 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
12 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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13 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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14 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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15 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54300
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
16 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.18377
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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17 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.18377
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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18 11 SG S1 E 8 6 4 1.810 116.000 180.000 -0.43963
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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19 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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20 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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21
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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22 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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23 -M CA N HN
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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24 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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25
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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26 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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27 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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28
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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29 ZN1 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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30 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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31 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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32 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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33 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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34 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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35 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.52437
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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36
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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37 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
38 CYSTEINE with negative charge
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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39
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
40 CY2 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
41 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
42 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
43 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
44 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
45 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
46 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
47 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
48 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
49 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
50 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.42561
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
51 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.17337
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
52 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.17337
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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53 11 SG S2 E 8 6 4 1.810 116.000 180.000 -0.44155
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
54 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
55 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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56
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
57 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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58 -M CA N HN
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
59 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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60
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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61 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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62 HISTIDINE EPSILONH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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63
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
64 HE1 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
65 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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66 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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67 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
68 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
69 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
70 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
71 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
72 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
73 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
74 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.04092
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
75 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.06506
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
76 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.06506
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
77 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.11300
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
78 12 ND1 N1 S 11 8 6 1.390 122.000 180.000 -0.08206
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
79 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.14656
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
80 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19871
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
81 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.01782
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
82 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.27163
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
83 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19685
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
84 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.12407
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
85 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
86 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
87
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
88 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
89 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
90
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
91 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
92 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
93 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
94 CE1 CD2 NE2 HE2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
95 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
96 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
97 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
98
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
99 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
100 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
101
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
102 ZN2 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
103 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
104 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
105 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
106 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
107 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
108 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.43655
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
109
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
110 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
111 CYSTEINE with negative charge
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
112
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
113 CY3 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
114 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
115 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
116 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
117 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
118 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
119 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
120 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
121 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
122 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
123 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54858
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
124 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.23928
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
125 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.23928
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
126 11 SG S3 E 8 6 4 1.810 116.000 180.000 -0.57501
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
127 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
128 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
129
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
130 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
131 -M CA N HN
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
132 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
133
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
134 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
135 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
136
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
137 HD1 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
138 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
139 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
140 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
141 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
142 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
143 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
144 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
145 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
146 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
147 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.28625
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
148 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.10029
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
149 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.10029
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
150 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.19057
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
151 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.04145
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
152 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.25478
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
153 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.12120
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
154 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.07902
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
155 16 NE2 N2 S 14 12 11 1.310 109.000 0.000 -0.53575
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
156 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.20757
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
157 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16660
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
158 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
159 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
160
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
161 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
162 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
163
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
164 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
165 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
166 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
167 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
168 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
169 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
170 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
171
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
172 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
173 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
174
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
175 ZN3 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
176 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
177 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
178 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
179 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
180 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
181 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.84354
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
182
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
183 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
184 CYSTEINE with negative charge
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
185
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
186 CY4 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
187 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
188 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
189 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
190 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
191 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
192 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
193 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
194 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
195 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
196 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.17661
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
197 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.13861
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
198 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.13861
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
199 11 SG S4 E 8 6 4 1.810 116.000 180.000 -0.61293
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
200 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
201 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
202
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
203 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
204 -M CA N HN
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
205 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
206
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
207 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
208 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
209
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
210 HD2 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
211 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
212 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
213 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
214 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
215 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
216 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
217 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
218 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
219 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
220 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.02247
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
221 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.03771
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
222 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.03771
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
223 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05567
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
224 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.09621
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
225 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.31291
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
226 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10816
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
227 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16876
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
228 16 NE2 N3 S 14 12 11 1.310 109.000 0.000 -0.04270
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
229 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10253
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
230 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13565
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
231 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
232 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
233
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
234 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
235 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
236
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
237 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
238 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
239 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
240 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
241 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
242 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
243 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
244
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
245 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
246 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
247
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
248 ZN4 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
249 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
250 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
251 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
252 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
253 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
254 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.45174
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
255
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
256 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
257 CYSTEINE with negative charge
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
258
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
259 CY5 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
260 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
261 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
262 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
263 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
264 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
265 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
266 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
267 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
268 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
269 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.09333
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
270 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.02717
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
271 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.02717
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
272 11 SG S5 E 8 6 4 1.810 116.000 180.000 -0.51567
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
273 12 C C M 6 4 3 1.522 111.100 180.000 0.61600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
274 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
275
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
276 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
277 -M CA N HN
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
278 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
279
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
280 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
281 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
282
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
283 HD3 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
284 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
285 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
286 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
287 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
288 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
289 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
290 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
291 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
292 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
293 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.19087
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
294 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.02593
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
295 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.02593
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
296 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.23217
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
297 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.00378
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
298 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.27721
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
299 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.07313
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
300 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.15761
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
301 16 NE2 N4 S 14 12 11 1.310 109.000 0.000 -0.20593
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
302 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.04659
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
303 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10306
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
304 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
305 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
306
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
307 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
308 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
309
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
310 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
311 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
312 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
313 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
314 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
315 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
316 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
317
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
318 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
319 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
320
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
321 ZN5 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
322 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
323 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
324 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
325 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
326 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
327 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.46992
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
328
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
329 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
330 ASPARTIC ACID
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
331
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
332 AP1 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
333 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
334 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
335 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
336 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
337 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
338 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
339 5 H H E 4 3 2 1.010 119.800 0.000 0.29360
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
340 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
341 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
342 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24878
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
343 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.00516
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
344 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.00516
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
345 11 CG C B 8 6 4 1.527 109.470 180.000 0.55272
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
346 12 OD1 O2 E 11 8 6 1.260 117.200 90.000 -0.65184
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
347 13 OD2 D1 E 11 8 6 1.260 117.200 270.000 -0.69157
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
348 14 C C M 6 4 3 1.522 111.100 180.000 0.53660
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
349 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
350
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
351 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
352 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
353 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
354 CB OD1 CG OD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
355
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
356 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
357 HISTIDINE EPSILONH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
358
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
359 HE4 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
360 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
361 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
362 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
363 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
364 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
365 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
366 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
367 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
368 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
369 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.08504
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
370 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01528
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
371 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01528
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
372 11 CG CC S 8 6 4 1.510 115.000 180.000 0.11815
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
373 12 ND1 E1 S 11 8 6 1.390 122.000 180.000 -0.34192
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
374 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00828
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
375 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.14511
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
376 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13423
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
377 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.31756
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
378 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19050
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
379 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.16305
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
380 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
381 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
382
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
383 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
384 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
385
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
386 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
387 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
388 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
389 CE1 CD2 NE2 HE2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
390 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
391 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
392 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
393
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
394 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
395 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
396
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
397 ZN8 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
398 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
399 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
400 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
401 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
402 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
403 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.05092
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
404
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
405 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
406 ASPARTIC ACID
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
407
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
408 AP2 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
409 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
410 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
411 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
412 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
413 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
414 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
415 5 H H E 4 3 2 1.010 119.800 0.000 0.29360
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
416 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
417 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
418 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.33519
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
419 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07433
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
420 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07433
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
421 11 CG C B 8 6 4 1.527 109.470 180.000 0.52189
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
422 12 OD1 D2 E 11 8 6 1.260 117.200 90.000 -0.52163
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
423 13 OD2 D2 E 11 8 6 1.260 117.200 270.000 -0.66205
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
424 14 C C M 6 4 3 1.522 111.100 180.000 0.53660
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
425 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
426
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
427 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
428 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
429 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
430 CB OD1 CG OD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
431
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
432 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
433 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
434
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
435 HD8 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
436 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
437 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
438 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
439 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
440 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
441 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
442 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
443 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
444 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
445 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.16974
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
446 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01796
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
447 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01796
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
448 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05470
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
449 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.07381
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
450 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.28312
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
451 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.09436
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
452 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
453 16 NE2 NQ S 14 12 11 1.310 109.000 0.000 -0.21845
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
454 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14309
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
455 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.20161
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
456 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
457 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
458
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
459 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
460 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
461
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
462 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
463 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
464 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
465 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
466 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
467 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
468 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
469
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
470 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
471 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
472
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
473 HD9 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
474 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
475 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
476 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
477 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
478 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
479 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
480 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
481 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
482 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
483 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24934
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
484 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.01611
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
485 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.01611
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
486 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.01350
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
487 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.23979
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
488 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.36104
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
489 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.02222
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
490 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.18280
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
491 16 NE2 NP S 14 12 11 1.310 109.000 0.000 -0.11848
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
492 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.13507
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
493 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13944
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
494 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
495 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
496
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
497 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
498 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
499
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
500 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
501 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
502 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
503 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
504 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
505 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
506 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
507
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
508 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
509 HISTIDINE EPSILONH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
510
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
511 HE5 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
512 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
513 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
514 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
515 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
516 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
517 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
518 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
519 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
520 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
521 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.46072
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
522 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.09078
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
523 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.09078
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
524 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.10770
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
525 12 ND1 E2 S 11 8 6 1.390 122.000 180.000 -0.06184
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
526 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.11534
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
527 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19061
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
528 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.03558
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
529 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33152
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
530 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19902
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
531 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.15190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
532 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
533 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
534
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
535 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
536 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
537
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
538 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
539 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
540 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
541 CE1 CD2 NE2 HE2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
542 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
543 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
544 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
545
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
546 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
547 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
548
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
549 ZN9 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
550 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
551 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
552 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
553 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
554 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
555 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.57880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
556
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
557 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
558 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
559
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
560 HDD INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
561 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
562 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
563 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
564 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
565 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
566 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
567 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
568 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
569 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
570 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.40554
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
571 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.02653
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
572 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.02653
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
573 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22905
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
574 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.08710
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
575 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29391
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
576 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.03989
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
577 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17207
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
578 16 NE2 NR S 14 12 11 1.310 109.000 0.000 -0.09616
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
579 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.09905
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
580 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16357
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
581 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
582 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
583
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
584 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
585 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
586
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
587 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
588 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
589 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
590 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
591 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
592 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
593 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
594
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
595 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
596 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
597
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
598 Z10 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
599 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
600 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
601 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
602 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
603 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
604 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.30693
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
605
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
606 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
607 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
608
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
609 HD4 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
610 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
611 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
612 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
613 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
614 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
615 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
616 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
617 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
618 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
619 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.22851
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
620 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.00852
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
621 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.00852
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
622 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.00477
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
623 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.03294
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
624 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30707
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
625 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.16957
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
626 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19403
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
627 16 NE2 N5 S 14 12 11 1.310 109.000 0.000 -0.13847
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
628 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14780
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
629 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10770
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
630 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
631 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
632
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
633 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
634 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
635
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
636 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
637 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
638 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
639 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
640 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
641 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
642 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
643
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
644 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
645 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
646
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
647 HD5 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
648 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
649 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
650 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
651 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
652 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
653 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
654 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
655 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
656 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
657 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.68544
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
658 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11820
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
659 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11820
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
660 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.27760
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
661 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.19557
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
662 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.33482
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
663 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.01077
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
664 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.20873
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
665 16 NE2 N6 S 14 12 11 1.310 109.000 0.000 -0.14199
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
666 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.03137
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
667 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04768
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
668 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
669 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
670
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
671 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
672 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
673
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
674 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
675 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
676 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
677 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
678 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
679 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
680 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
681
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
682 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
683 HISTIDINE EPSILONH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
684
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
685 HE2 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
686 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
687 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
688 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
689 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
690 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
691 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
692 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
693 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
694 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
695 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.88299
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
696 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21629
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
697 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21629
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
698 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.25909
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
699 12 ND1 N7 S 11 8 6 1.390 122.000 180.000 -0.15265
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
700 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10122
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
701 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15727
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
702 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.02146
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
703 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33268
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
704 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.14773
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
705 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.15855
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
706 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
707 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
708
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
709 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
710 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
711
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
712 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
713 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
714 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
715 CE1 CD2 NE2 HE2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
716 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
717 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
718 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
719
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
720 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
721 WATER, TIP3P MODEL
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
722
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
723 WT1 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
724 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
725 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
726 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
727 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
728 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
729 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.47355
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
730 5 O O1 M 4 3 2 0.957 104.520 -39.220 -0.77719
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
731 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.47355
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
732
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
733 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
734 H1 H2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
735
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
736 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
737 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
738
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
739 ZN6 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
740 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
741 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
742 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
743 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
744 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
745 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.69239
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
746
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
747 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
748 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
749
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
750 HD6 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
751 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
752 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
753 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
754 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
755 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
756 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
757 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
758 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
759 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
760 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.00991
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
761 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.04604
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
762 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.04604
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
763 11 CG CC S 8 6 4 1.510 115.000 180.000 0.02346
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
764 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.05199
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
765 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29344
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
766 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10727
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
767 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19291
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
768 16 NE2 N8 S 14 12 11 1.310 109.000 0.000 -0.23431
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
769 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10958
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
770 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13029
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
771 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
772 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
773
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
774 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
775 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
776
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
777 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
778 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
779 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
780 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
781 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
782 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
783 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
784
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
785 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
786 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
787
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
788 HD7 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
789 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
790 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
791 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
792 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
793 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
794 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
795 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
796 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
797 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
798 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.41121
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
799 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.05230
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
800 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.05230
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
801 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22655
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
802 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.13679
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
803 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30149
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
804 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.03317
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
805 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16396
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
806 16 NE2 N9 S 14 12 11 1.310 109.000 0.000 -0.24026
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
807 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.05443
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
808 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04564
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
809 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
810 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
811
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
812 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
813 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
814
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
815 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
816 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
817 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
818 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
819 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
820 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
821 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
822
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
823 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
824 HISTIDINE EPSILONH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
825
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
826 HE3 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
827 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
828 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
829 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
830 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
831 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
832 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
833 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
834 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
835 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
836 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.47187
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
837 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07714
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
838 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07714
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
839 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.24053
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
840 12 ND1 N0 S 11 8 6 1.390 122.000 180.000 0.04467
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
841 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.08704
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
842 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.16785
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
843 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13156
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
844 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33211
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
845 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.11505
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
846 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.14818
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
847 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
848 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
849
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
850 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
851 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
852
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
853 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
854 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
855 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
856 CE1 CD2 NE2 HE2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
857 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
858 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
859 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
860
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
861 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
862 hydroxyl
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
863
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
864 OH1 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
865 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
866 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
867 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
868 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
869 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
870 4 O O2 M 3 2 1 1.540 111.208 180.000 -1.00476
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
871 5 H1 HO E 4 3 2 0.947 97.223 90.000 0.41281
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
872
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
873 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
874 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
875
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
876 ZN7 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
877 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
878 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
879 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
880 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
881 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
882 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.66660
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
883
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
884 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
885 HISTIDINE DELTAH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
886
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
887 HDA INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
888 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
889 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
890 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
891 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
892 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
893 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
894 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
895 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
896 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
897 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.74837
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
898 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11954
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
899 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11954
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
900 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.41256
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
901 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.12169
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
902 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.32152
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
903 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.15077
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
904 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16196
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
905 16 NE2 NT S 14 12 11 1.310 109.000 0.000 -0.61460
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
906 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.33532
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
907 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.01604
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
908 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
909 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
910
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
911 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
912 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
913
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
914 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
915 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
916 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
917 CG CE1 ND1 HD1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
918 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
919 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
920 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
921
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
922 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
923 WATER, TIP3P MODEL
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
924
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
925 WT2 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
926 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
927 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
928 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
929 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
930 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
931 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.44434
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
932 5 O O3 M 4 3 2 0.957 104.520 -39.220 -0.78345
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
933 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.44434
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
934
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
935 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
936 H1 H2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
937
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
938 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
939 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
940
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
941 Z11 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
942 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
943 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
944 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
945 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
946 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
947 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.11246
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
948
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
949 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
950 HISTIDINE EPSILONH
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
951
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
952 HE6 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
953 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
954 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
955 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
956 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
957 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
958 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
959 5 H H E 4 3 2 1.010 119.800 0.000 0.27190
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
960 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
961 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
962 8 CB CT 3 6 4 3 1.525 111.100 60.000 1.05997
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
963 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21528
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
964 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21528
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
965 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.28845
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
966 12 ND1 NY S 11 8 6 1.390 122.000 180.000 -0.49024
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
967 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00101
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
968 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15620
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
969 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.04727
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
970 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.34231
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
971 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.12203
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
972 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.26454
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
973 19 C C M 6 4 3 1.522 111.100 180.000 0.59730
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
974 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
975
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
976 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
977 CG CD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
978
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
979 IMPROPER
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
980 -M CA N H
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
981 CA +M C O
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
982 CE1 CD2 NE2 HE2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
983 CG NE2 CD2 HD2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
984 ND1 NE2 CE1 HE1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
985 ND1 CD2 CG CB
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
986
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
987 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
988 WATER, TIP3P MODEL
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
989
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
990 WT3 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
991 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
992 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
993 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
994 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
995 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
996 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.40063
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
997 5 O O4 M 4 3 2 0.957 104.520 -39.220 -0.60020
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
998 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.40063
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
999
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1000 LOOP
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1001 H1 H2
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1002
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1003 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1004 Zinc(II) Ion
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1005
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1006 Z12 INT 1
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1007 CORR OMIT DU BEG
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1008 0.00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1009 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1010 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1011 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1012 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.98985
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1013
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1014 DONE
5b4ae74b7f0b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1015 STOP