Mercurial > repos > chemteam > gmx_sim

annotate test-data/1AKI.pdb @ 2:5642f48f5698 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
author chemteam
date Wed, 20 Nov 2019 11:13:22 -0500
parents 1a5960636405
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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0
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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diff changeset
1 HEADER HYDROLASE 19-MAY-97 1AKI
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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2 TITLE THE STRUCTURE OF THE ORTHORHOMBIC FORM OF HEN EGG-WHITE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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3 TITLE 2 LYSOZYME AT 1.5 ANGSTROMS RESOLUTION
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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4 COMPND MOL_ID: 1;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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5 COMPND 2 MOLECULE: LYSOZYME;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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6 COMPND 3 CHAIN: A;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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7 COMPND 4 EC: 3.2.1.17
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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8 SOURCE MOL_ID: 1;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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9 SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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10 SOURCE 3 ORGANISM_COMMON: CHICKEN;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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11 SOURCE 4 ORGANISM_TAXID: 9031;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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12 SOURCE 5 CELL: EGG
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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13 KEYWDS HYDROLASE, GLYCOSIDASE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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14 EXPDTA X-RAY DIFFRACTION
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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15 AUTHOR D.CARTER,J.HE,J.R.RUBLE,B.WRIGHT
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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16 REVDAT 2 24-FEB-09 1AKI 1 VERSN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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17 REVDAT 1 19-NOV-97 1AKI 0
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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18 JRNL AUTH P.J.ARTYMIUK,C.C.F.BLAKE,D.W.RICE,K.S.WILSON
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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19 JRNL TITL THE STRUCTURES OF THE MONOCLINIC AND ORTHORHOMBIC
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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20 JRNL TITL 2 FORMS OF HEN EGG-WHITE LYSOZYME AT 6 ANGSTROMS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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21 JRNL TITL 3 RESOLUTION
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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22 JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 38 778 1982
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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23 JRNL REFN ISSN 0108-7681
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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24 REMARK 1
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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25 REMARK 2
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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26 REMARK 2 RESOLUTION. 1.50 ANGSTROMS.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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27 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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28 REMARK 3 REFINEMENT.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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29 REMARK 3 PROGRAM : GPRLSA, X-PLOR
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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30 REMARK 3 AUTHORS : FUREY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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31 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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32 REMARK 3 DATA USED IN REFINEMENT.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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33 REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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34 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.00
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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35 REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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36 REMARK 3 COMPLETENESS FOR RANGE (%) : 91.1
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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37 REMARK 3 NUMBER OF REFLECTIONS : 16327
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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38 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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39 REMARK 3 FIT TO DATA USED IN REFINEMENT.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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40 REMARK 3 CROSS-VALIDATION METHOD : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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41 REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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42 REMARK 3 R VALUE (WORKING + TEST SET) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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diff changeset
43 REMARK 3 R VALUE (WORKING SET) : 0.212
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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44 REMARK 3 FREE R VALUE : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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45 REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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46 REMARK 3 FREE R VALUE TEST SET COUNT : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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47 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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48 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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49 REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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50 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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51 REMARK 3 FREE R VALUE (NO CUTOFF) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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52 REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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53 REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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54 REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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55 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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56 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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57 REMARK 3 PROTEIN ATOMS : 1001
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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58 REMARK 3 NUCLEIC ACID ATOMS : 0
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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59 REMARK 3 HETEROGEN ATOMS : 0
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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60 REMARK 3 SOLVENT ATOMS : 78
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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61 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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62 REMARK 3 B VALUES.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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63 REMARK 3 FROM WILSON PLOT (A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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64 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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65 REMARK 3 OVERALL ANISOTROPIC B VALUE.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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66 REMARK 3 B11 (A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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67 REMARK 3 B22 (A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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68 REMARK 3 B33 (A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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69 REMARK 3 B12 (A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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70 REMARK 3 B13 (A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
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71 REMARK 3 B23 (A**2) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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72 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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73 REMARK 3 ESTIMATED COORDINATE ERROR.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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74 REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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75 REMARK 3 ESD FROM SIGMAA (A) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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76 REMARK 3 LOW RESOLUTION CUTOFF (A) : 10.00
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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77 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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78 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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parents:
diff changeset
79 REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
80 REMARK 3 BOND LENGTH (A) : 0.009 ; 0.010
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
81 REMARK 3 ANGLE DISTANCE (A) : 0.003 ; 0.025
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
82 REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : 0.024 ; 0.020
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
83 REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
84 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
85 REMARK 3 PLANE RESTRAINT (A) : 0.033 ; 0.030
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
86 REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : 0.212 ; 0.200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
87 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
88 REMARK 3 NON-BONDED CONTACT RESTRAINTS.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
89 REMARK 3 SINGLE TORSION (A) : 0.183 ; 0.300
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
90 REMARK 3 MULTIPLE TORSION (A) : 0.159 ; 0.300
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
91 REMARK 3 H-BOND (X...Y) (A) : 0.299 ; 0.300
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
92 REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
93 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
94 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
95 REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
96 REMARK 3 PLANAR (DEGREES) : 7.900 ; 5.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
97 REMARK 3 STAGGERED (DEGREES) : 17.800; 15.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
98 REMARK 3 TRANSVERSE (DEGREES) : 18.900; 15.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
99 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
100 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
101 REMARK 3 MAIN-CHAIN BOND (A**2) : 2.500 ; 3.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
102 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.900 ; 4.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
103 REMARK 3 SIDE-CHAIN BOND (A**2) : 3.200 ; 4.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
104 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 3.600 ; 3.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
105 REMARK 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
106 REMARK 3 OTHER REFINEMENT REMARKS: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
107 REMARK 4
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
108 REMARK 4 1AKI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
109 REMARK 100
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
110 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
111 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
112 REMARK 200 EXPERIMENTAL DETAILS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
113 REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
114 REMARK 200 DATE OF DATA COLLECTION : NOV-95
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
115 REMARK 200 TEMPERATURE (KELVIN) : 298
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
116 REMARK 200 PH : 4.48
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
117 REMARK 200 NUMBER OF CRYSTALS USED : 1
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
118 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
119 REMARK 200 SYNCHROTRON (Y/N) : N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
120 REMARK 200 RADIATION SOURCE : ROTATING ANODE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
121 REMARK 200 BEAMLINE : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
122 REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RUH2R
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
123 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
124 REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
125 REMARK 200 MONOCHROMATOR : GRAPHITE(002)
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
126 REMARK 200 OPTICS : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
127 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
128 REMARK 200 DETECTOR TYPE : IMAGE PLATE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
129 REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IIC
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
130 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : RIGAKU
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
131 REMARK 200 DATA SCALING SOFTWARE : BIOTEX
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
132 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
133 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 20571
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
134 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
135 REMARK 200 RESOLUTION RANGE LOW (A) : 15.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
136 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
137 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
138 REMARK 200 OVERALL.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
139 REMARK 200 COMPLETENESS FOR RANGE (%) : 91.1
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
140 REMARK 200 DATA REDUNDANCY : 3.100
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
141 REMARK 200 R MERGE (I) : 0.04400
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
142 REMARK 200 R SYM (I) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
143 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 11.7000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
144 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
145 REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
146 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
147 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
148 REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
149 REMARK 200 DATA REDUNDANCY IN SHELL : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
150 REMARK 200 R MERGE FOR SHELL (I) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
151 REMARK 200 R SYM FOR SHELL (I) : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
152 REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
153 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
154 REMARK 200 DIFFRACTION PROTOCOL: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
155 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
156 REMARK 200 SOFTWARE USED: X-PLOR
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
157 REMARK 200 STARTING MODEL: PDB ENTRY 2LZH
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
158 REMARK 200
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
159 REMARK 200 REMARK: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
160 REMARK 280
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
161 REMARK 280 CRYSTAL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
162 REMARK 280 SOLVENT CONTENT, VS (%): 42.84
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
163 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
164 REMARK 280
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
165 REMARK 280 CRYSTALLIZATION CONDITIONS: PH 4.48
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
166 REMARK 290
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
167 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
168 REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
169 REMARK 290
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
170 REMARK 290 SYMOP SYMMETRY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
171 REMARK 290 NNNMMM OPERATOR
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
172 REMARK 290 1555 X,Y,Z
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
173 REMARK 290 2555 -X+1/2,-Y,Z+1/2
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
174 REMARK 290 3555 -X,Y+1/2,-Z+1/2
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
175 REMARK 290 4555 X+1/2,-Y+1/2,-Z
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
176 REMARK 290
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
177 REMARK 290 WHERE NNN -> OPERATOR NUMBER
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
178 REMARK 290 MMM -> TRANSLATION VECTOR
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
179 REMARK 290
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
180 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
181 REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
182 REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
183 REMARK 290 RELATED MOLECULES.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
184 REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
185 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
186 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
187 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 29.53100
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
188 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
189 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 15.25850
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
190 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
191 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 34.22550
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
192 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 15.25850
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
193 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 29.53100
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
194 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 34.22550
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
195 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
196 REMARK 290
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
197 REMARK 290 REMARK: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
198 REMARK 300
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
199 REMARK 300 BIOMOLECULE: 1
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
200 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
201 REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
202 REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
203 REMARK 300 BURIED SURFACE AREA.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
204 REMARK 350
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
205 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
206 REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
207 REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
208 REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
209 REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
210 REMARK 350
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
211 REMARK 350 BIOMOLECULE: 1
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
212 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
213 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
214 REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
215 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
216 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
217 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
218 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
219 REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
220 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
221 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
222 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
223 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
224 REMARK 500 NH2 ARG A 45 NH2 ARG A 68 2.16
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
225 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
226 REMARK 500 REMARK: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
227 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
228 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
229 REMARK 500 SUBTOPIC: CLOSE CONTACTS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
230 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
231 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
232 REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
233 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
234 REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
235 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
236 REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
237 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
238 REMARK 500 DISTANCE CUTOFF:
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
239 REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
240 REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
241 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
242 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
243 REMARK 500 OD1 ASN A 19 ND2 ASN A 39 1556 2.09
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
244 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
245 REMARK 500 REMARK: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
246 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
247 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
248 REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
249 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
250 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
251 REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
252 REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
253 REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
254 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
255 REMARK 500 STANDARD TABLE:
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
256 REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
257 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
258 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
259 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
260 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
261 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
262 REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = -4.2 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
263 REMARK 500 ASP A 18 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
264 REMARK 500 ARG A 21 CD - NE - CZ ANGL. DEV. = 13.6 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
265 REMARK 500 ARG A 21 NE - CZ - NH2 ANGL. DEV. = 5.1 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
266 REMARK 500 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 4.6 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
267 REMARK 500 ARG A 45 NE - CZ - NH2 ANGL. DEV. = -5.7 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
268 REMARK 500 ASP A 66 CB - CG - OD1 ANGL. DEV. = 6.6 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
269 REMARK 500 ASP A 66 CB - CG - OD2 ANGL. DEV. = -7.2 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
270 REMARK 500 ARG A 68 NE - CZ - NH1 ANGL. DEV. = 8.8 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
271 REMARK 500 ARG A 68 NE - CZ - NH2 ANGL. DEV. = -6.5 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
272 REMARK 500 ARG A 73 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
273 REMARK 500 ASP A 87 CB - CG - OD1 ANGL. DEV. = 8.6 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
274 REMARK 500 ARG A 112 NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
275 REMARK 500 ARG A 125 NE - CZ - NH2 ANGL. DEV. = -5.0 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
276 REMARK 500 ARG A 128 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
277 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
278 REMARK 500 REMARK: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
279 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
280 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
281 REMARK 500 SUBTOPIC: PLANAR GROUPS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
282 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
283 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
284 REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
285 REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
286 REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
287 REMARK 500 AN RMSD GREATER THAN THIS VALUE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
288 REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
289 REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
290 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
291 REMARK 500 M RES CSSEQI RMS TYPE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
292 REMARK 500 ARG A 14 0.12 SIDE_CHAIN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
293 REMARK 500 ARG A 21 0.21 SIDE_CHAIN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
294 REMARK 500 ARG A 68 0.15 SIDE_CHAIN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
295 REMARK 500 ARG A 73 0.25 SIDE_CHAIN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
296 REMARK 500 ARG A 112 0.15 SIDE_CHAIN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
297 REMARK 500 ARG A 114 0.13 SIDE_CHAIN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
298 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
299 REMARK 500 REMARK: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
300 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
301 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
302 REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
303 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
304 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
305 REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
306 REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
307 REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
308 REMARK 500 I=INSERTION CODE).
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
309 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
310 REMARK 500 M RES CSSEQI ANGLE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
311 REMARK 500 ARG A 128 10.17
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
312 REMARK 500
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
313 REMARK 500 REMARK: NULL
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
314 DBREF 1AKI A 1 129 UNP P00698 LYSC_CHICK 19 147
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
315 SEQRES 1 A 129 LYS VAL PHE GLY ARG CYS GLU LEU ALA ALA ALA MET LYS
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
316 SEQRES 2 A 129 ARG HIS GLY LEU ASP ASN TYR ARG GLY TYR SER LEU GLY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
317 SEQRES 3 A 129 ASN TRP VAL CYS ALA ALA LYS PHE GLU SER ASN PHE ASN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
318 SEQRES 4 A 129 THR GLN ALA THR ASN ARG ASN THR ASP GLY SER THR ASP
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
319 SEQRES 5 A 129 TYR GLY ILE LEU GLN ILE ASN SER ARG TRP TRP CYS ASN
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
320 SEQRES 6 A 129 ASP GLY ARG THR PRO GLY SER ARG ASN LEU CYS ASN ILE
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
321 SEQRES 7 A 129 PRO CYS SER ALA LEU LEU SER SER ASP ILE THR ALA SER
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
322 SEQRES 8 A 129 VAL ASN CYS ALA LYS LYS ILE VAL SER ASP GLY ASN GLY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
323 SEQRES 9 A 129 MET ASN ALA TRP VAL ALA TRP ARG ASN ARG CYS LYS GLY
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
324 SEQRES 10 A 129 THR ASP VAL GLN ALA TRP ILE ARG GLY CYS ARG LEU
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
325 FORMUL 2 HOH *78(H2 O)
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
326 HELIX 1 1 ARG A 5 ARG A 14 1 10
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
327 HELIX 2 2 TYR A 20 GLY A 22 5 3
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
328 HELIX 3 3 LEU A 25 SER A 36 1 12
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
329 HELIX 4 4 CYS A 80 LEU A 84 5 5
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
330 HELIX 5 5 THR A 89 ASP A 101 1 13
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
331 HELIX 6 6 GLY A 104 ALA A 107 5 4
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
332 HELIX 7 7 VAL A 109 ARG A 114 1 6
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
333 HELIX 8 8 VAL A 120 TRP A 123 5 4
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
334 SHEET 1 A 2 THR A 43 ARG A 45 0
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
335 SHEET 2 A 2 THR A 51 TYR A 53 -1 N ASP A 52 O ASN A 44
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
336 SSBOND 1 CYS A 6 CYS A 127 1555 1555 1.97
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
337 SSBOND 2 CYS A 30 CYS A 115 1555 1555 2.00
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
338 SSBOND 3 CYS A 64 CYS A 80 1555 1555 1.99
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
339 SSBOND 4 CYS A 76 CYS A 94 1555 1555 2.02
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
340 CRYST1 59.062 68.451 30.517 90.00 90.00 90.00 P 21 21 21 4
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
341 ORIGX1 1.000000 0.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
342 ORIGX2 0.000000 1.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
343 ORIGX3 0.000000 0.000000 1.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
344 SCALE1 0.016931 0.000000 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
345 SCALE2 0.000000 0.014609 0.000000 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
346 SCALE3 0.000000 0.000000 0.032769 0.00000
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
347 ATOM 1 N LYS A 1 35.365 22.342 -11.980 1.00 22.28 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
348 ATOM 2 CA LYS A 1 35.892 21.073 -11.427 1.00 21.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
349 ATOM 3 C LYS A 1 34.741 20.264 -10.844 1.00 16.85 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
350 ATOM 4 O LYS A 1 33.945 20.813 -10.081 1.00 18.94 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
351 ATOM 5 CB LYS A 1 36.872 21.435 -10.306 1.00 20.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
352 ATOM 6 CG LYS A 1 37.453 20.248 -9.565 1.00 18.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
353 ATOM 7 CD LYS A 1 38.688 20.649 -8.775 1.00 20.32 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
354 ATOM 8 CE LYS A 1 39.057 19.508 -7.837 1.00 24.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
355 ATOM 9 NZ LYS A 1 40.423 19.771 -7.299 1.00 28.27 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
356 ATOM 10 N VAL A 2 34.739 18.961 -11.042 1.00 19.96 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
357 ATOM 11 CA VAL A 2 33.903 17.998 -10.333 1.00 18.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
358 ATOM 12 C VAL A 2 34.800 17.312 -9.294 1.00 19.39 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
359 ATOM 13 O VAL A 2 35.759 16.605 -9.665 1.00 22.14 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
360 ATOM 14 CB VAL A 2 33.140 17.034 -11.232 1.00 16.81 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
361 ATOM 15 CG1 VAL A 2 32.251 16.084 -10.434 1.00 21.92 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
362 ATOM 16 CG2 VAL A 2 32.294 17.714 -12.290 1.00 19.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
363 ATOM 17 N PHE A 3 34.491 17.546 -8.038 1.00 19.89 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
364 ATOM 18 CA PHE A 3 35.185 16.903 -6.918 1.00 17.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
365 ATOM 19 C PHE A 3 34.742 15.441 -6.771 1.00 15.70 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
366 ATOM 20 O PHE A 3 33.525 15.162 -6.862 1.00 18.52 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
367 ATOM 21 CB PHE A 3 34.967 17.632 -5.594 1.00 17.94 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
368 ATOM 22 CG PHE A 3 35.944 18.737 -5.375 1.00 16.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
369 ATOM 23 CD1 PHE A 3 35.666 20.050 -5.798 1.00 15.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
370 ATOM 24 CD2 PHE A 3 37.000 18.557 -4.473 1.00 19.95 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
371 ATOM 25 CE1 PHE A 3 36.577 21.076 -5.568 1.00 17.32 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
372 ATOM 26 CE2 PHE A 3 37.869 19.589 -4.157 1.00 17.65 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
373 ATOM 27 CZ PHE A 3 37.636 20.873 -4.666 1.00 17.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
374 ATOM 28 N GLY A 4 35.724 14.639 -6.331 1.00 16.79 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
375 ATOM 29 CA GLY A 4 35.366 13.280 -5.870 1.00 16.34 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
376 ATOM 30 C GLY A 4 34.924 13.420 -4.415 1.00 11.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
377 ATOM 31 O GLY A 4 35.303 14.403 -3.781 1.00 16.23 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
378 ATOM 32 N ARG A 5 34.053 12.538 -3.973 1.00 14.65 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
379 ATOM 33 CA ARG A 5 33.565 12.538 -2.588 1.00 15.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
380 ATOM 34 C ARG A 5 34.665 12.734 -1.556 1.00 15.38 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
381 ATOM 35 O ARG A 5 34.669 13.651 -0.704 1.00 13.15 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
382 ATOM 36 CB ARG A 5 32.765 11.262 -2.331 1.00 17.38 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
383 ATOM 37 CG ARG A 5 32.213 11.203 -0.920 1.00 13.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
384 ATOM 38 CD ARG A 5 31.375 10.001 -0.722 1.00 15.84 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
385 ATOM 39 NE ARG A 5 32.059 8.749 -0.958 1.00 18.74 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
386 ATOM 40 CZ ARG A 5 32.733 8.011 -0.097 1.00 15.19 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
387 ATOM 41 NH1 ARG A 5 32.836 8.332 1.187 1.00 17.50 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
388 ATOM 42 NH2 ARG A 5 33.245 6.836 -0.526 1.00 23.44 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
389 ATOM 43 N CYS A 6 35.674 11.853 -1.612 1.00 14.07 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
390 ATOM 44 CA CYS A 6 36.781 11.870 -0.654 1.00 14.62 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
391 ATOM 45 C CYS A 6 37.747 13.050 -0.777 1.00 10.99 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
392 ATOM 46 O CYS A 6 38.148 13.609 0.264 1.00 16.34 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
393 ATOM 47 CB CYS A 6 37.491 10.532 -0.621 1.00 16.90 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
394 ATOM 48 SG CYS A 6 36.540 9.205 0.140 1.00 18.61 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
395 ATOM 49 N GLU A 7 37.861 13.481 -2.019 1.00 14.24 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
396 ATOM 50 CA GLU A 7 38.685 14.686 -2.311 1.00 13.83 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
397 ATOM 51 C GLU A 7 38.049 15.926 -1.658 1.00 14.86 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
398 ATOM 52 O GLU A 7 38.744 16.729 -1.011 1.00 15.01 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
399 ATOM 53 CB GLU A 7 38.784 14.846 -3.818 1.00 14.85 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
400 ATOM 54 CG GLU A 7 39.540 16.051 -4.379 1.00 18.50 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
401 ATOM 55 CD GLU A 7 39.576 16.242 -5.870 1.00 20.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
402 ATOM 56 OE1 GLU A 7 38.672 15.644 -6.491 1.00 26.20 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
403 ATOM 57 OE2 GLU A 7 40.415 16.953 -6.381 1.00 25.49 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
404 ATOM 58 N LEU A 8 36.743 16.049 -1.819 1.00 15.18 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
405 ATOM 59 CA LEU A 8 35.964 17.158 -1.255 1.00 12.72 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
406 ATOM 60 C LEU A 8 36.051 17.132 0.266 1.00 9.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
407 ATOM 61 O LEU A 8 36.159 18.166 0.920 1.00 13.45 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
408 ATOM 62 CB LEU A 8 34.528 17.172 -1.811 1.00 14.31 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
409 ATOM 63 CG LEU A 8 33.718 18.354 -1.305 1.00 15.95 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
410 ATOM 64 CD1 LEU A 8 34.297 19.656 -1.841 1.00 16.56 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
411 ATOM 65 CD2 LEU A 8 32.246 18.143 -1.596 1.00 15.88 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
412 ATOM 66 N ALA A 9 35.754 15.980 0.828 1.00 14.24 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
413 ATOM 67 CA ALA A 9 35.838 15.757 2.284 1.00 13.25 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
414 ATOM 68 C ALA A 9 37.144 16.314 2.840 1.00 12.89 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
415 ATOM 69 O ALA A 9 37.151 16.978 3.897 1.00 14.78 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
416 ATOM 70 CB ALA A 9 35.656 14.287 2.623 1.00 13.89 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
417 ATOM 71 N ALA A 10 38.272 15.983 2.204 1.00 12.54 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
418 ATOM 72 CA ALA A 10 39.610 16.431 2.616 1.00 16.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
419 ATOM 73 C ALA A 10 39.736 17.944 2.459 1.00 15.35 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
420 ATOM 74 O ALA A 10 40.193 18.499 3.469 1.00 17.40 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
421 ATOM 75 CB ALA A 10 40.708 15.706 1.842 1.00 15.49 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
422 ATOM 76 N ALA A 11 39.227 18.519 1.385 1.00 13.54 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
423 ATOM 77 CA ALA A 11 39.264 19.982 1.223 1.00 15.23 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
424 ATOM 78 C ALA A 11 38.491 20.702 2.321 1.00 15.68 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
425 ATOM 79 O ALA A 11 38.946 21.658 2.953 1.00 16.87 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
426 ATOM 80 CB ALA A 11 38.869 20.421 -0.175 1.00 14.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
427 ATOM 81 N MET A 12 37.288 20.214 2.590 1.00 15.47 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
428 ATOM 82 CA MET A 12 36.398 20.781 3.612 1.00 13.69 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
429 ATOM 83 C MET A 12 36.990 20.715 5.007 1.00 12.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
430 ATOM 84 O MET A 12 36.906 21.637 5.840 1.00 17.69 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
431 ATOM 85 CB MET A 12 34.993 20.213 3.515 1.00 11.18 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
432 ATOM 86 CG MET A 12 34.320 20.724 2.265 1.00 15.06 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
433 ATOM 87 SD MET A 12 32.634 19.986 2.235 1.00 17.81 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
434 ATOM 88 CE MET A 12 31.788 21.135 1.138 1.00 18.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
435 ATOM 89 N LYS A 13 37.688 19.628 5.314 1.00 12.42 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
436 ATOM 90 CA LYS A 13 38.387 19.385 6.579 1.00 14.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
437 ATOM 91 C LYS A 13 39.460 20.467 6.731 1.00 14.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
438 ATOM 92 O LYS A 13 39.507 21.137 7.776 1.00 16.49 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
439 ATOM 93 CB LYS A 13 38.934 17.952 6.572 1.00 15.36 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
440 ATOM 94 CG LYS A 13 39.742 17.555 7.798 1.00 20.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
441 ATOM 95 CD LYS A 13 38.973 16.777 8.834 1.00 23.53 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
442 ATOM 96 CE LYS A 13 39.293 15.305 8.751 1.00 26.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
443 ATOM 97 NZ LYS A 13 38.077 14.461 8.946 1.00 30.88 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
444 ATOM 98 N ARG A 14 40.267 20.629 5.688 1.00 18.91 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
445 ATOM 99 CA ARG A 14 41.387 21.577 5.713 1.00 17.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
446 ATOM 100 C ARG A 14 40.927 23.017 5.881 1.00 16.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
447 ATOM 101 O ARG A 14 41.557 23.834 6.584 1.00 20.06 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
448 ATOM 102 CB ARG A 14 42.388 21.351 4.601 1.00 20.89 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
449 ATOM 103 CG ARG A 14 42.173 22.079 3.289 1.00 25.07 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
450 ATOM 104 CD ARG A 14 43.444 22.075 2.490 1.00 23.98 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
451 ATOM 105 NE ARG A 14 43.687 20.710 2.012 1.00 31.92 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
452 ATOM 106 CZ ARG A 14 43.098 20.255 0.892 1.00 26.04 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
453 ATOM 107 NH1 ARG A 14 42.695 21.186 0.018 1.00 33.46 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
454 ATOM 108 NH2 ARG A 14 42.949 18.957 0.689 1.00 25.91 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
455 ATOM 109 N HIS A 15 39.681 23.247 5.463 1.00 17.84 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
456 ATOM 110 CA HIS A 15 39.075 24.591 5.526 1.00 15.99 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
457 ATOM 111 C HIS A 15 38.310 24.861 6.814 1.00 17.70 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
458 ATOM 112 O HIS A 15 37.608 25.875 6.952 1.00 22.68 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
459 ATOM 113 CB HIS A 15 38.223 24.918 4.285 1.00 19.19 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
460 ATOM 114 CG HIS A 15 39.085 25.388 3.171 1.00 20.14 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
461 ATOM 115 ND1 HIS A 15 39.457 24.635 2.091 1.00 24.53 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
462 ATOM 116 CD2 HIS A 15 39.739 26.570 2.993 1.00 24.44 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
463 ATOM 117 CE1 HIS A 15 40.211 25.312 1.258 1.00 20.68 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
464 ATOM 118 NE2 HIS A 15 40.524 26.419 1.889 1.00 27.34 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
465 ATOM 119 N GLY A 16 38.296 23.927 7.720 1.00 17.50 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
466 ATOM 120 CA GLY A 16 37.765 24.025 9.072 1.00 18.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
467 ATOM 121 C GLY A 16 36.264 23.799 9.210 1.00 18.40 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
468 ATOM 122 O GLY A 16 35.646 24.400 10.127 1.00 21.57 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
469 ATOM 123 N LEU A 17 35.665 23.073 8.274 1.00 17.56 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
470 ATOM 124 CA LEU A 17 34.238 22.795 8.298 1.00 15.38 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
471 ATOM 125 C LEU A 17 33.845 21.682 9.266 1.00 18.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
472 ATOM 126 O LEU A 17 32.643 21.594 9.552 1.00 18.24 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
473 ATOM 127 CB LEU A 17 33.648 22.647 6.901 1.00 15.02 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
474 ATOM 128 CG LEU A 17 33.451 23.889 6.060 1.00 16.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
475 ATOM 129 CD1 LEU A 17 32.933 23.420 4.705 1.00 13.83 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
476 ATOM 130 CD2 LEU A 17 32.556 24.946 6.679 1.00 18.60 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
477 ATOM 131 N ASP A 18 34.785 20.814 9.605 1.00 16.36 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
478 ATOM 132 CA ASP A 18 34.492 19.722 10.526 1.00 16.25 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
479 ATOM 133 C ASP A 18 34.015 20.222 11.901 1.00 17.32 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
480 ATOM 134 O ASP A 18 34.826 20.778 12.658 1.00 20.27 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
481 ATOM 135 CB ASP A 18 35.557 18.633 10.598 1.00 19.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
482 ATOM 136 CG ASP A 18 35.017 17.408 11.311 1.00 20.25 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
483 ATOM 137 OD1 ASP A 18 33.805 17.154 11.455 1.00 21.00 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
484 ATOM 138 OD2 ASP A 18 35.925 16.603 11.662 1.00 27.06 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
485 ATOM 139 N ASN A 19 32.746 19.990 12.205 1.00 18.55 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
486 ATOM 140 CA ASN A 19 32.123 20.431 13.448 1.00 17.19 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
487 ATOM 141 C ASN A 19 31.854 21.941 13.497 1.00 16.61 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
488 ATOM 142 O ASN A 19 31.426 22.398 14.573 1.00 18.56 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
489 ATOM 143 CB ASN A 19 32.767 20.004 14.770 1.00 18.92 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
490 ATOM 144 CG ASN A 19 32.162 20.512 16.064 1.00 24.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
491 ATOM 145 OD1 ASN A 19 30.967 20.273 16.355 1.00 32.53 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
492 ATOM 146 ND2 ASN A 19 32.847 21.361 16.852 1.00 24.14 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
493 ATOM 147 N TYR A 20 31.969 22.650 12.406 1.00 16.84 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
494 ATOM 148 CA TYR A 20 31.707 24.099 12.411 1.00 15.54 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
495 ATOM 149 C TYR A 20 30.231 24.343 12.759 1.00 15.81 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
496 ATOM 150 O TYR A 20 29.288 23.874 12.118 1.00 16.89 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
497 ATOM 151 CB TYR A 20 32.070 24.736 11.066 1.00 18.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
498 ATOM 152 CG TYR A 20 32.061 26.250 11.144 1.00 20.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
499 ATOM 153 CD1 TYR A 20 33.141 26.886 11.760 1.00 21.42 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
500 ATOM 154 CD2 TYR A 20 30.979 27.004 10.691 1.00 20.44 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
501 ATOM 155 CE1 TYR A 20 33.206 28.277 11.794 1.00 22.24 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
502 ATOM 156 CE2 TYR A 20 31.018 28.399 10.779 1.00 21.36 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
503 ATOM 157 CZ TYR A 20 32.102 29.017 11.383 1.00 19.38 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
504 ATOM 158 OH TYR A 20 32.136 30.371 11.525 1.00 26.77 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
505 ATOM 159 N ARG A 21 30.088 25.142 13.803 1.00 18.43 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
506 ATOM 160 CA ARG A 21 28.774 25.553 14.319 1.00 15.68 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
507 ATOM 161 C ARG A 21 27.964 24.312 14.623 1.00 15.17 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
508 ATOM 162 O ARG A 21 26.733 24.333 14.606 1.00 18.36 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
509 ATOM 163 CB ARG A 21 28.014 26.565 13.453 1.00 19.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
510 ATOM 164 CG ARG A 21 28.507 27.995 13.535 1.00 21.50 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
511 ATOM 165 CD ARG A 21 28.110 28.755 14.765 1.00 25.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
512 ATOM 166 NE ARG A 21 29.319 29.321 15.324 1.00 30.37 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
513 ATOM 167 CZ ARG A 21 30.215 30.234 14.978 1.00 29.02 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
514 ATOM 168 NH1 ARG A 21 31.501 29.856 14.846 1.00 29.04 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
515 ATOM 169 NH2 ARG A 21 29.938 31.437 14.495 1.00 31.89 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
516 ATOM 170 N GLY A 22 28.689 23.250 14.998 1.00 17.81 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
517 ATOM 171 CA GLY A 22 28.103 22.021 15.519 1.00 17.72 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
518 ATOM 172 C GLY A 22 27.748 21.018 14.436 1.00 18.89 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
519 ATOM 173 O GLY A 22 27.085 20.022 14.784 1.00 23.26 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
520 ATOM 174 N TYR A 23 28.209 21.230 13.216 1.00 18.20 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
521 ATOM 175 CA TYR A 23 27.887 20.318 12.111 1.00 15.42 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
522 ATOM 176 C TYR A 23 29.124 19.533 11.628 1.00 16.30 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
523 ATOM 177 O TYR A 23 30.045 20.191 11.139 1.00 16.66 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
524 ATOM 178 CB TYR A 23 27.351 21.107 10.913 1.00 15.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
525 ATOM 179 CG TYR A 23 26.001 21.745 11.127 1.00 15.96 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
526 ATOM 180 CD1 TYR A 23 24.846 20.962 11.139 1.00 14.81 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
527 ATOM 181 CD2 TYR A 23 25.897 23.096 11.458 1.00 16.60 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
528 ATOM 182 CE1 TYR A 23 23.600 21.518 11.422 1.00 17.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
529 ATOM 183 CE2 TYR A 23 24.647 23.673 11.726 1.00 19.34 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
530 ATOM 184 CZ TYR A 23 23.518 22.881 11.701 1.00 19.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
531 ATOM 185 OH TYR A 23 22.289 23.438 11.912 1.00 25.61 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
532 ATOM 186 N SER A 24 29.029 18.223 11.810 1.00 15.35 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
533 ATOM 187 CA SER A 24 30.143 17.347 11.414 1.00 16.89 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
534 ATOM 188 C SER A 24 30.359 17.379 9.895 1.00 15.61 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
535 ATOM 189 O SER A 24 29.442 17.687 9.139 1.00 13.88 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
536 ATOM 190 CB SER A 24 29.922 15.934 11.907 1.00 17.54 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
537 ATOM 191 OG SER A 24 28.799 15.336 11.308 1.00 19.85 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
538 ATOM 192 N LEU A 25 31.593 17.028 9.540 1.00 16.08 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
539 ATOM 193 CA LEU A 25 32.035 17.092 8.138 1.00 13.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
540 ATOM 194 C LEU A 25 31.030 16.437 7.183 1.00 13.39 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
541 ATOM 195 O LEU A 25 30.874 16.924 6.056 1.00 15.34 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
542 ATOM 196 CB LEU A 25 33.410 16.409 8.084 1.00 13.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
543 ATOM 197 CG LEU A 25 34.015 16.477 6.689 1.00 12.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
544 ATOM 198 CD1 LEU A 25 34.174 17.929 6.289 1.00 13.04 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
545 ATOM 199 CD2 LEU A 25 35.398 15.810 6.752 1.00 14.54 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
546 ATOM 200 N GLY A 26 30.501 15.280 7.576 1.00 13.10 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
547 ATOM 201 CA GLY A 26 29.539 14.561 6.756 1.00 13.88 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
548 ATOM 202 C GLY A 26 28.338 15.378 6.277 1.00 12.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
549 ATOM 203 O GLY A 26 27.886 15.250 5.120 1.00 13.13 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
550 ATOM 204 N ASN A 27 27.905 16.281 7.161 1.00 12.16 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
551 ATOM 205 CA ASN A 27 26.827 17.227 6.857 1.00 14.74 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
552 ATOM 206 C ASN A 27 27.164 18.015 5.597 1.00 15.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
553 ATOM 207 O ASN A 27 26.317 18.208 4.720 1.00 15.27 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
554 ATOM 208 CB ASN A 27 26.484 18.126 8.054 1.00 12.34 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
555 ATOM 209 CG ASN A 27 25.681 17.267 9.048 1.00 12.22 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
556 ATOM 210 OD1 ASN A 27 24.511 16.933 8.820 1.00 17.40 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
557 ATOM 211 ND2 ASN A 27 26.348 17.052 10.169 1.00 18.27 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
558 ATOM 212 N TRP A 28 28.344 18.591 5.583 1.00 16.78 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
559 ATOM 213 CA TRP A 28 28.831 19.475 4.513 1.00 16.49 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
560 ATOM 214 C TRP A 28 28.940 18.741 3.183 1.00 12.99 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
561 ATOM 215 O TRP A 28 28.742 19.321 2.090 1.00 13.97 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
562 ATOM 216 CB TRP A 28 30.104 20.145 5.023 1.00 14.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
563 ATOM 217 CG TRP A 28 29.941 20.978 6.251 1.00 11.93 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
564 ATOM 218 CD1 TRP A 28 30.176 20.624 7.546 1.00 14.42 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
565 ATOM 219 CD2 TRP A 28 29.319 22.284 6.287 1.00 13.11 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
566 ATOM 220 NE1 TRP A 28 29.924 21.690 8.365 1.00 16.94 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
567 ATOM 221 CE2 TRP A 28 29.337 22.679 7.641 1.00 14.07 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
568 ATOM 222 CE3 TRP A 28 28.894 23.168 5.295 1.00 15.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
569 ATOM 223 CZ2 TRP A 28 28.913 23.943 8.038 1.00 18.07 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
570 ATOM 224 CZ3 TRP A 28 28.398 24.404 5.682 1.00 18.26 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
571 ATOM 225 CH2 TRP A 28 28.431 24.766 7.025 1.00 17.18 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
572 ATOM 226 N VAL A 29 29.572 17.543 3.261 1.00 13.00 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
573 ATOM 227 CA VAL A 29 29.729 16.711 2.047 1.00 14.15 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
574 ATOM 228 C VAL A 29 28.379 16.340 1.429 1.00 10.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
575 ATOM 229 O VAL A 29 28.166 16.496 0.228 1.00 13.40 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
576 ATOM 230 CB VAL A 29 30.649 15.492 2.359 1.00 12.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
577 ATOM 231 CG1 VAL A 29 30.782 14.596 1.136 1.00 15.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
578 ATOM 232 CG2 VAL A 29 32.010 16.050 2.772 1.00 14.18 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
579 ATOM 233 N CYS A 30 27.501 15.906 2.299 1.00 15.32 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
580 ATOM 234 CA CYS A 30 26.115 15.567 1.991 1.00 15.59 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
581 ATOM 235 C CYS A 30 25.388 16.723 1.302 1.00 12.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
582 ATOM 236 O CYS A 30 24.894 16.516 0.172 1.00 14.44 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
583 ATOM 237 CB CYS A 30 25.343 15.046 3.172 1.00 14.99 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
584 ATOM 238 SG CYS A 30 23.719 14.376 2.695 1.00 17.71 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
585 ATOM 239 N ALA A 31 25.533 17.913 1.870 1.00 16.06 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
586 ATOM 240 CA ALA A 31 24.949 19.130 1.305 1.00 15.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
587 ATOM 241 C ALA A 31 25.487 19.354 -0.115 1.00 15.34 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
588 ATOM 242 O ALA A 31 24.675 19.686 -0.998 1.00 16.00 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
589 ATOM 243 CB ALA A 31 25.167 20.335 2.200 1.00 14.90 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
590 ATOM 244 N ALA A 32 26.807 19.354 -0.286 1.00 11.93 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
591 ATOM 245 CA ALA A 32 27.461 19.536 -1.579 1.00 13.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
592 ATOM 246 C ALA A 32 26.943 18.538 -2.620 1.00 12.38 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
593 ATOM 247 O ALA A 32 26.767 18.857 -3.789 1.00 13.89 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
594 ATOM 248 CB ALA A 32 28.982 19.476 -1.398 1.00 14.17 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
595 ATOM 249 N LYS A 33 26.731 17.303 -2.193 1.00 15.16 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
596 ATOM 250 CA LYS A 33 26.261 16.216 -3.037 1.00 16.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
597 ATOM 251 C LYS A 33 24.903 16.555 -3.658 1.00 15.04 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
598 ATOM 252 O LYS A 33 24.806 16.511 -4.890 1.00 15.00 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
599 ATOM 253 CB LYS A 33 26.221 14.860 -2.351 1.00 16.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
600 ATOM 254 CG LYS A 33 25.697 13.696 -3.185 1.00 19.51 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
601 ATOM 255 CD LYS A 33 26.498 13.400 -4.446 1.00 17.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
602 ATOM 256 CE LYS A 33 25.686 12.464 -5.331 1.00 24.06 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
603 ATOM 257 NZ LYS A 33 26.423 11.979 -6.525 1.00 26.78 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
604 ATOM 258 N PHE A 34 23.972 16.946 -2.817 1.00 16.81 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
605 ATOM 259 CA PHE A 34 22.569 17.125 -3.247 1.00 17.51 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
606 ATOM 260 C PHE A 34 22.346 18.506 -3.836 1.00 18.19 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
607 ATOM 261 O PHE A 34 21.504 18.692 -4.759 1.00 20.21 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
608 ATOM 262 CB PHE A 34 21.626 16.673 -2.130 1.00 18.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
609 ATOM 263 CG PHE A 34 21.644 15.172 -1.965 1.00 22.22 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
610 ATOM 264 CD1 PHE A 34 21.209 14.353 -3.007 1.00 20.24 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
611 ATOM 265 CD2 PHE A 34 22.272 14.627 -0.851 1.00 20.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
612 ATOM 266 CE1 PHE A 34 21.372 12.961 -2.910 1.00 22.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
613 ATOM 267 CE2 PHE A 34 22.443 13.245 -0.743 1.00 21.96 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
614 ATOM 268 CZ PHE A 34 21.923 12.406 -1.737 1.00 20.77 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
615 ATOM 269 N GLU A 35 23.251 19.415 -3.451 1.00 15.27 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
616 ATOM 270 CA GLU A 35 23.178 20.789 -3.996 1.00 15.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
617 ATOM 271 C GLU A 35 23.661 20.944 -5.423 1.00 17.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
618 ATOM 272 O GLU A 35 23.014 21.514 -6.310 1.00 17.91 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
619 ATOM 273 CB GLU A 35 23.698 21.892 -3.107 1.00 14.42 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
620 ATOM 274 CG GLU A 35 22.994 22.212 -1.809 1.00 11.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
621 ATOM 275 CD GLU A 35 21.631 22.846 -1.864 1.00 13.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
622 ATOM 276 OE1 GLU A 35 21.408 23.360 -2.981 1.00 20.77 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
623 ATOM 277 OE2 GLU A 35 20.947 23.032 -0.874 1.00 22.72 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
624 ATOM 278 N SER A 36 24.867 20.483 -5.674 1.00 15.66 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
625 ATOM 279 CA SER A 36 25.626 20.615 -6.903 1.00 17.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
626 ATOM 280 C SER A 36 26.139 19.341 -7.569 1.00 16.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
627 ATOM 281 O SER A 36 26.750 19.464 -8.642 1.00 21.78 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
628 ATOM 282 CB SER A 36 26.830 21.528 -6.654 1.00 18.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
629 ATOM 283 OG SER A 36 27.747 20.951 -5.748 1.00 15.16 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
630 ATOM 284 N ASN A 37 25.957 18.222 -6.927 1.00 20.15 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
631 ATOM 285 CA ASN A 37 26.628 16.968 -7.297 1.00 20.85 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
632 ATOM 286 C ASN A 37 28.149 17.091 -7.302 1.00 19.72 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
633 ATOM 287 O ASN A 37 28.813 16.627 -8.254 1.00 20.79 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
634 ATOM 288 CB ASN A 37 26.028 16.490 -8.617 1.00 20.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
635 ATOM 289 CG ASN A 37 26.156 14.980 -8.782 1.00 23.63 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
636 ATOM 290 OD1 ASN A 37 26.640 14.266 -7.885 1.00 28.05 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
637 ATOM 291 ND2 ASN A 37 25.867 14.506 -9.990 1.00 29.61 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
638 ATOM 292 N PHE A 38 28.691 17.882 -6.383 1.00 16.12 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
639 ATOM 293 CA PHE A 38 30.129 18.115 -6.279 1.00 14.75 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
640 ATOM 294 C PHE A 38 30.717 18.903 -7.448 1.00 13.86 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
641 ATOM 295 O PHE A 38 31.923 18.794 -7.702 1.00 16.66 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
642 ATOM 296 CB PHE A 38 30.914 16.823 -6.047 1.00 17.09 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
643 ATOM 297 CG PHE A 38 30.487 16.006 -4.863 1.00 15.96 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
644 ATOM 298 CD1 PHE A 38 30.100 16.572 -3.655 1.00 15.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
645 ATOM 299 CD2 PHE A 38 30.507 14.603 -4.993 1.00 17.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
646 ATOM 300 CE1 PHE A 38 29.766 15.808 -2.558 1.00 16.83 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
647 ATOM 301 CE2 PHE A 38 30.136 13.814 -3.891 1.00 15.86 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
648 ATOM 302 CZ PHE A 38 29.835 14.410 -2.646 1.00 18.90 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
649 ATOM 303 N ASN A 39 29.936 19.792 -8.033 1.00 17.63 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
650 ATOM 304 CA ASN A 39 30.341 20.573 -9.199 1.00 16.77 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
651 ATOM 305 C ASN A 39 30.543 22.034 -8.823 1.00 17.13 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
652 ATOM 306 O ASN A 39 29.544 22.649 -8.423 1.00 17.24 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
653 ATOM 307 CB ASN A 39 29.406 20.300 -10.366 1.00 17.40 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
654 ATOM 308 CG ASN A 39 29.876 20.771 -11.716 1.00 16.96 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
655 ATOM 309 OD1 ASN A 39 30.579 21.750 -11.956 1.00 23.22 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
656 ATOM 310 ND2 ASN A 39 29.578 19.864 -12.653 1.00 26.35 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
657 ATOM 311 N THR A 40 31.766 22.492 -8.928 1.00 14.88 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
658 ATOM 312 CA THR A 40 32.139 23.869 -8.657 1.00 16.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
659 ATOM 313 C THR A 40 31.504 24.890 -9.589 1.00 16.31 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
660 ATOM 314 O THR A 40 31.316 26.054 -9.213 1.00 17.50 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
661 ATOM 315 CB THR A 40 33.684 24.103 -8.422 1.00 17.07 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
662 ATOM 316 OG1 THR A 40 34.270 24.156 -9.775 1.00 23.76 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
663 ATOM 317 CG2 THR A 40 34.414 23.119 -7.491 1.00 16.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
664 ATOM 318 N GLN A 41 31.001 24.430 -10.706 1.00 16.39 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
665 ATOM 319 CA GLN A 41 30.524 25.291 -11.812 1.00 16.67 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
666 ATOM 320 C GLN A 41 28.993 25.381 -11.874 1.00 15.44 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
667 ATOM 321 O GLN A 41 28.504 26.019 -12.837 1.00 18.55 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
668 ATOM 322 CB GLN A 41 31.047 24.817 -13.168 1.00 19.65 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
669 ATOM 323 CG GLN A 41 32.549 25.004 -13.279 1.00 21.26 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
670 ATOM 324 CD GLN A 41 32.763 26.236 -14.129 1.00 26.23 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
671 ATOM 325 OE1 GLN A 41 32.356 26.308 -15.291 1.00 24.68 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
672 ATOM 326 NE2 GLN A 41 33.276 27.231 -13.420 1.00 25.96 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
673 ATOM 327 N ALA A 42 28.329 24.640 -11.012 1.00 15.95 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
674 ATOM 328 CA ALA A 42 26.859 24.579 -11.061 1.00 17.42 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
675 ATOM 329 C ALA A 42 26.257 25.969 -10.807 1.00 18.93 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
676 ATOM 330 O ALA A 42 26.645 26.686 -9.884 1.00 17.00 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
677 ATOM 331 CB ALA A 42 26.355 23.604 -9.998 1.00 22.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
678 ATOM 332 N THR A 43 25.276 26.293 -11.643 1.00 18.30 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
679 ATOM 333 CA THR A 43 24.441 27.490 -11.476 1.00 17.73 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
680 ATOM 334 C THR A 43 22.976 27.112 -11.714 1.00 19.61 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
681 ATOM 335 O THR A 43 22.715 26.271 -12.594 1.00 22.06 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
682 ATOM 336 CB THR A 43 24.814 28.728 -12.375 1.00 17.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
683 ATOM 337 OG1 THR A 43 24.555 28.321 -13.756 1.00 20.94 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
684 ATOM 338 CG2 THR A 43 26.247 29.213 -12.184 1.00 18.26 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
685 ATOM 339 N ASN A 44 22.088 27.742 -10.971 1.00 19.77 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
686 ATOM 340 CA ASN A 44 20.640 27.497 -11.108 1.00 19.51 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
687 ATOM 341 C ASN A 44 19.903 28.842 -10.963 1.00 14.85 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
688 ATOM 342 O ASN A 44 20.169 29.600 -10.033 1.00 19.43 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
689 ATOM 343 CB ASN A 44 20.155 26.480 -10.080 1.00 19.93 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
690 ATOM 344 CG ASN A 44 18.646 26.315 -10.115 1.00 22.01 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
691 ATOM 345 OD1 ASN A 44 18.128 25.720 -11.078 1.00 29.53 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
692 ATOM 346 ND2 ASN A 44 17.906 26.927 -9.188 1.00 22.94 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
693 ATOM 347 N ARG A 45 19.058 29.117 -11.924 1.00 16.90 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
694 ATOM 348 CA ARG A 45 18.303 30.363 -12.015 1.00 18.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
695 ATOM 349 C ARG A 45 16.955 30.163 -11.326 1.00 18.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
696 ATOM 350 O ARG A 45 16.396 29.062 -11.425 1.00 20.87 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
697 ATOM 351 CB ARG A 45 18.143 30.836 -13.462 1.00 19.30 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
698 ATOM 352 CG ARG A 45 17.012 31.859 -13.557 1.00 23.98 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
699 ATOM 353 CD ARG A 45 17.502 33.134 -12.930 1.00 23.36 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
700 ATOM 354 NE ARG A 45 18.311 33.758 -13.981 1.00 29.56 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
701 ATOM 355 CZ ARG A 45 17.620 34.271 -15.020 1.00 27.18 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
702 ATOM 356 NH1 ARG A 45 16.287 34.331 -15.098 1.00 31.99 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
703 ATOM 357 NH2 ARG A 45 18.374 34.698 -16.030 1.00 32.43 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
704 ATOM 358 N ASN A 46 16.553 31.171 -10.554 1.00 18.13 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
705 ATOM 359 CA ASN A 46 15.304 31.071 -9.782 1.00 20.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
706 ATOM 360 C ASN A 46 14.261 32.063 -10.313 1.00 17.35 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
707 ATOM 361 O ASN A 46 14.617 33.104 -10.880 1.00 19.15 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
708 ATOM 362 CB ASN A 46 15.576 31.229 -8.295 1.00 20.05 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
709 ATOM 363 CG ASN A 46 16.543 30.240 -7.679 1.00 20.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
710 ATOM 364 OD1 ASN A 46 17.659 30.661 -7.346 1.00 21.21 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
711 ATOM 365 ND2 ASN A 46 16.125 28.975 -7.600 1.00 19.44 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
712 ATOM 366 N THR A 47 13.027 31.834 -9.887 1.00 19.96 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
713 ATOM 367 CA THR A 47 11.871 32.654 -10.246 1.00 19.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
714 ATOM 368 C THR A 47 12.001 34.107 -9.810 1.00 19.44 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
715 ATOM 369 O THR A 47 11.600 34.969 -10.606 1.00 23.16 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
716 ATOM 370 CB THR A 47 10.499 32.017 -9.789 1.00 17.70 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
717 ATOM 371 OG1 THR A 47 10.507 32.195 -8.342 1.00 23.76 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
718 ATOM 372 CG2 THR A 47 10.331 30.554 -10.188 1.00 22.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
719 ATOM 373 N ASP A 48 12.625 34.377 -8.683 1.00 19.25 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
720 ATOM 374 CA ASP A 48 12.885 35.716 -8.168 1.00 17.33 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
721 ATOM 375 C ASP A 48 14.010 36.505 -8.823 1.00 17.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
722 ATOM 376 O ASP A 48 14.246 37.621 -8.309 1.00 23.04 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
723 ATOM 377 CB ASP A 48 13.023 35.735 -6.640 1.00 18.02 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
724 ATOM 378 CG ASP A 48 14.367 35.174 -6.168 1.00 17.88 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
725 ATOM 379 OD1 ASP A 48 15.104 34.602 -6.991 1.00 18.55 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
726 ATOM 380 OD2 ASP A 48 14.750 35.442 -5.013 1.00 22.86 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
727 ATOM 381 N GLY A 49 14.650 36.018 -9.862 1.00 17.62 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
728 ATOM 382 CA GLY A 49 15.744 36.702 -10.546 1.00 17.27 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
729 ATOM 383 C GLY A 49 17.147 36.315 -10.096 1.00 16.80 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
730 ATOM 384 O GLY A 49 18.168 36.688 -10.694 1.00 20.27 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
731 ATOM 385 N SER A 50 17.173 35.661 -8.930 1.00 19.61 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
732 ATOM 386 CA SER A 50 18.435 35.225 -8.279 1.00 14.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
733 ATOM 387 C SER A 50 18.977 33.963 -8.941 1.00 18.09 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
734 ATOM 388 O SER A 50 18.273 33.255 -9.697 1.00 16.76 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
735 ATOM 389 CB SER A 50 18.272 35.089 -6.781 1.00 17.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
736 ATOM 390 OG SER A 50 17.530 33.930 -6.463 1.00 17.54 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
737 ATOM 391 N THR A 51 20.271 33.766 -8.734 1.00 16.00 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
738 ATOM 392 CA THR A 51 20.970 32.557 -9.202 1.00 13.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
739 ATOM 393 C THR A 51 21.718 31.969 -8.000 1.00 14.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
740 ATOM 394 O THR A 51 22.160 32.712 -7.119 1.00 13.28 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
741 ATOM 395 CB THR A 51 21.904 32.908 -10.419 1.00 12.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
742 ATOM 396 OG1 THR A 51 21.099 33.576 -11.407 1.00 17.65 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
743 ATOM 397 CG2 THR A 51 22.686 31.699 -10.952 1.00 14.39 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
744 ATOM 398 N ASP A 52 21.708 30.650 -7.927 1.00 14.66 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
745 ATOM 399 CA ASP A 52 22.528 29.900 -6.959 1.00 13.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
746 ATOM 400 C ASP A 52 23.843 29.488 -7.635 1.00 12.35 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
747 ATOM 401 O ASP A 52 23.847 29.066 -8.805 1.00 15.18 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
748 ATOM 402 CB ASP A 52 21.765 28.649 -6.554 1.00 14.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
749 ATOM 403 CG ASP A 52 20.396 28.991 -6.002 1.00 20.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
750 ATOM 404 OD1 ASP A 52 20.220 29.928 -5.237 1.00 21.30 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
751 ATOM 405 OD2 ASP A 52 19.517 28.144 -6.222 1.00 20.92 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
752 ATOM 406 N TYR A 53 24.924 29.734 -6.905 1.00 14.56 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
753 ATOM 407 CA TYR A 53 26.278 29.604 -7.450 1.00 13.61 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
754 ATOM 408 C TYR A 53 27.161 28.595 -6.708 1.00 12.70 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
755 ATOM 409 O TYR A 53 27.289 28.606 -5.486 1.00 13.36 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
756 ATOM 410 CB TYR A 53 26.993 30.972 -7.489 1.00 12.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
757 ATOM 411 CG TYR A 53 26.437 31.959 -8.487 1.00 11.48 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
758 ATOM 412 CD1 TYR A 53 26.843 32.003 -9.821 1.00 17.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
759 ATOM 413 CD2 TYR A 53 25.510 32.907 -8.050 1.00 14.42 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
760 ATOM 414 CE1 TYR A 53 26.291 32.922 -10.717 1.00 17.40 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
761 ATOM 415 CE2 TYR A 53 24.907 33.803 -8.932 1.00 12.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
762 ATOM 416 CZ TYR A 53 25.357 33.847 -10.252 1.00 15.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
763 ATOM 417 OH TYR A 53 24.864 34.804 -11.094 1.00 19.31 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
764 ATOM 418 N GLY A 54 27.751 27.721 -7.493 1.00 16.54 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
765 ATOM 419 CA GLY A 54 28.845 26.832 -7.121 1.00 15.67 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
766 ATOM 420 C GLY A 54 28.499 25.601 -6.290 1.00 10.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
767 ATOM 421 O GLY A 54 27.339 25.155 -6.255 1.00 13.16 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
768 ATOM 422 N ILE A 55 29.560 25.088 -5.684 1.00 15.43 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
769 ATOM 423 CA ILE A 55 29.452 23.795 -4.994 1.00 14.01 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
770 ATOM 424 C ILE A 55 28.424 23.748 -3.872 1.00 12.26 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
771 ATOM 425 O ILE A 55 27.770 22.697 -3.693 1.00 16.92 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
772 ATOM 426 CB ILE A 55 30.891 23.340 -4.563 1.00 16.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
773 ATOM 427 CG1 ILE A 55 30.785 21.812 -4.319 1.00 17.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
774 ATOM 428 CG2 ILE A 55 31.396 24.210 -3.390 1.00 18.87 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
775 ATOM 429 CD1 ILE A 55 32.101 21.018 -4.339 1.00 20.60 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
776 ATOM 430 N LEU A 56 28.216 24.881 -3.236 1.00 12.85 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
777 ATOM 431 CA LEU A 56 27.173 24.998 -2.203 1.00 14.96 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
778 ATOM 432 C LEU A 56 25.981 25.838 -2.659 1.00 11.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
779 ATOM 433 O LEU A 56 25.161 26.111 -1.774 1.00 16.40 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
780 ATOM 434 CB LEU A 56 27.816 25.424 -0.877 1.00 14.44 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
781 ATOM 435 CG LEU A 56 28.692 24.348 -0.204 1.00 14.92 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
782 ATOM 436 CD1 LEU A 56 29.331 24.997 1.008 1.00 18.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
783 ATOM 437 CD2 LEU A 56 27.808 23.177 0.192 1.00 19.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
784 ATOM 438 N GLN A 57 25.865 26.104 -3.946 1.00 14.17 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
785 ATOM 439 CA GLN A 57 24.668 26.785 -4.465 1.00 11.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
786 ATOM 440 C GLN A 57 24.277 27.940 -3.558 1.00 15.09 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
787 ATOM 441 O GLN A 57 23.116 28.031 -3.094 1.00 15.28 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
788 ATOM 442 CB GLN A 57 23.521 25.765 -4.549 1.00 13.56 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
789 ATOM 443 CG GLN A 57 23.733 24.790 -5.699 1.00 12.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
790 ATOM 444 CD GLN A 57 23.684 25.440 -7.069 1.00 14.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
791 ATOM 445 OE1 GLN A 57 22.574 25.602 -7.591 1.00 18.18 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
792 ATOM 446 NE2 GLN A 57 24.813 25.805 -7.651 1.00 14.86 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
793 ATOM 447 N ILE A 58 25.164 28.910 -3.428 1.00 14.04 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
794 ATOM 448 CA ILE A 58 24.930 30.118 -2.649 1.00 16.09 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
795 ATOM 449 C ILE A 58 24.204 31.163 -3.504 1.00 11.19 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
796 ATOM 450 O ILE A 58 24.555 31.405 -4.667 1.00 14.34 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
797 ATOM 451 CB ILE A 58 26.301 30.665 -2.134 1.00 14.90 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
798 ATOM 452 CG1 ILE A 58 26.751 29.724 -0.985 1.00 13.85 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
799 ATOM 453 CG2 ILE A 58 26.178 32.135 -1.693 1.00 15.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
800 ATOM 454 CD1 ILE A 58 28.246 29.954 -0.641 1.00 16.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
801 ATOM 455 N ASN A 59 23.145 31.671 -2.905 1.00 14.23 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
802 ATOM 456 CA ASN A 59 22.146 32.510 -3.590 1.00 10.60 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
803 ATOM 457 C ASN A 59 22.550 33.974 -3.730 1.00 13.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
804 ATOM 458 O ASN A 59 22.917 34.607 -2.740 1.00 18.49 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
805 ATOM 459 CB ASN A 59 20.805 32.306 -2.884 1.00 15.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
806 ATOM 460 CG ASN A 59 19.650 32.986 -3.588 1.00 15.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
807 ATOM 461 OD1 ASN A 59 19.464 34.171 -3.244 1.00 18.79 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
808 ATOM 462 ND2 ASN A 59 19.155 32.320 -4.612 1.00 16.44 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
809 ATOM 463 N SER A 60 22.268 34.485 -4.941 1.00 11.71 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
810 ATOM 464 CA SER A 60 22.570 35.910 -5.255 1.00 13.81 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
811 ATOM 465 C SER A 60 21.687 36.993 -4.642 1.00 15.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
812 ATOM 466 O SER A 60 22.054 38.177 -4.774 1.00 17.67 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
813 ATOM 467 CB SER A 60 22.643 36.139 -6.750 1.00 14.62 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
814 ATOM 468 OG SER A 60 21.432 36.007 -7.444 1.00 14.30 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
815 ATOM 469 N ARG A 61 20.526 36.660 -4.138 1.00 15.88 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
816 ATOM 470 CA ARG A 61 19.691 37.653 -3.434 1.00 18.54 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
817 ATOM 471 C ARG A 61 20.277 38.108 -2.106 1.00 19.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
818 ATOM 472 O ARG A 61 20.282 39.333 -1.876 1.00 26.30 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
819 ATOM 473 CB ARG A 61 18.267 37.195 -3.250 1.00 18.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
820 ATOM 474 CG ARG A 61 17.315 38.350 -2.959 1.00 20.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
821 ATOM 475 CD ARG A 61 16.063 37.657 -2.503 1.00 26.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
822 ATOM 476 NE ARG A 61 15.101 38.653 -2.063 1.00 29.28 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
823 ATOM 477 CZ ARG A 61 13.794 38.351 -2.111 1.00 29.36 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
824 ATOM 478 NH1 ARG A 61 13.439 37.257 -2.784 1.00 26.50 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
825 ATOM 479 NH2 ARG A 61 12.925 39.249 -1.646 1.00 32.93 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
826 ATOM 480 N TRP A 62 20.773 37.202 -1.273 1.00 16.51 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
827 ATOM 481 CA TRP A 62 21.321 37.563 0.032 1.00 16.06 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
828 ATOM 482 C TRP A 62 22.848 37.643 0.101 1.00 15.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
829 ATOM 483 O TRP A 62 23.323 38.396 0.968 1.00 18.96 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
830 ATOM 484 CB TRP A 62 20.833 36.611 1.134 1.00 17.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
831 ATOM 485 CG TRP A 62 19.360 36.361 1.096 1.00 18.99 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
832 ATOM 486 CD1 TRP A 62 18.719 35.247 0.643 1.00 20.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
833 ATOM 487 CD2 TRP A 62 18.326 37.305 1.427 1.00 20.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
834 ATOM 488 NE1 TRP A 62 17.360 35.457 0.609 1.00 21.70 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
835 ATOM 489 CE2 TRP A 62 17.090 36.696 1.096 1.00 21.11 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
836 ATOM 490 CE3 TRP A 62 18.333 38.584 1.965 1.00 19.84 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
837 ATOM 491 CZ2 TRP A 62 15.875 37.327 1.307 1.00 22.57 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
838 ATOM 492 CZ3 TRP A 62 17.115 39.208 2.186 1.00 23.93 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
839 ATOM 493 CH2 TRP A 62 15.906 38.611 1.814 1.00 19.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
840 ATOM 494 N TRP A 63 23.537 36.731 -0.584 1.00 16.01 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
841 ATOM 495 CA TRP A 63 24.906 36.398 -0.276 1.00 15.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
842 ATOM 496 C TRP A 63 26.089 36.924 -1.052 1.00 15.84 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
843 ATOM 497 O TRP A 63 27.142 37.177 -0.432 1.00 19.13 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
844 ATOM 498 CB TRP A 63 25.068 34.919 0.112 1.00 15.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
845 ATOM 499 CG TRP A 63 24.036 34.428 1.068 1.00 12.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
846 ATOM 500 CD1 TRP A 63 22.959 33.620 0.777 1.00 16.95 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
847 ATOM 501 CD2 TRP A 63 23.919 34.728 2.450 1.00 13.27 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
848 ATOM 502 NE1 TRP A 63 22.243 33.344 1.899 1.00 17.64 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
849 ATOM 503 CE2 TRP A 63 22.761 34.067 2.931 1.00 17.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
850 ATOM 504 CE3 TRP A 63 24.694 35.480 3.323 1.00 15.25 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
851 ATOM 505 CZ2 TRP A 63 22.393 34.133 4.278 1.00 18.56 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
852 ATOM 506 CZ3 TRP A 63 24.302 35.586 4.648 1.00 18.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
853 ATOM 507 CH2 TRP A 63 23.179 34.910 5.117 1.00 19.36 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
854 ATOM 508 N CYS A 64 25.962 36.914 -2.353 1.00 17.00 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
855 ATOM 509 CA CYS A 64 26.985 37.433 -3.271 1.00 15.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
856 ATOM 510 C CYS A 64 26.324 38.355 -4.286 1.00 15.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
857 ATOM 511 O CYS A 64 25.102 38.314 -4.475 1.00 13.75 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
858 ATOM 512 CB CYS A 64 27.638 36.265 -3.988 1.00 16.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
859 ATOM 513 SG CYS A 64 26.562 35.233 -5.007 1.00 17.83 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
860 ATOM 514 N ASN A 65 27.157 39.165 -4.908 1.00 17.73 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
861 ATOM 515 CA ASN A 65 26.700 40.134 -5.920 1.00 16.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
862 ATOM 516 C ASN A 65 26.985 39.646 -7.342 1.00 13.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
863 ATOM 517 O ASN A 65 28.130 39.316 -7.647 1.00 15.95 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
864 ATOM 518 CB ASN A 65 27.381 41.492 -5.712 1.00 19.19 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
865 ATOM 519 CG ASN A 65 26.910 42.423 -6.824 1.00 19.59 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
866 ATOM 520 OD1 ASN A 65 25.736 42.559 -7.141 1.00 23.26 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
867 ATOM 521 ND2 ASN A 65 27.914 42.938 -7.527 1.00 25.56 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
868 ATOM 522 N ASP A 66 25.920 39.484 -8.116 1.00 15.60 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
869 ATOM 523 CA ASP A 66 26.102 39.180 -9.545 1.00 15.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
870 ATOM 524 C ASP A 66 25.664 40.317 -10.460 1.00 15.23 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
871 ATOM 525 O ASP A 66 25.719 40.143 -11.673 1.00 17.91 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
872 ATOM 526 CB ASP A 66 25.462 37.858 -9.894 1.00 14.84 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
873 ATOM 527 CG ASP A 66 23.951 37.903 -9.833 1.00 12.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
874 ATOM 528 OD1 ASP A 66 23.288 38.898 -9.542 1.00 16.56 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
875 ATOM 529 OD2 ASP A 66 23.455 36.769 -10.048 1.00 16.91 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
876 ATOM 530 N GLY A 67 25.234 41.408 -9.860 1.00 18.13 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
877 ATOM 531 CA GLY A 67 24.817 42.607 -10.577 1.00 19.40 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
878 ATOM 532 C GLY A 67 23.544 42.553 -11.401 1.00 20.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
879 ATOM 533 O GLY A 67 23.191 43.542 -12.055 1.00 18.23 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
880 ATOM 534 N ARG A 68 22.822 41.441 -11.348 1.00 18.79 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
881 ATOM 535 CA ARG A 68 21.560 41.308 -12.092 1.00 19.77 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
882 ATOM 536 C ARG A 68 20.424 40.765 -11.243 1.00 18.48 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
883 ATOM 537 O ARG A 68 19.385 40.383 -11.795 1.00 21.54 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
884 ATOM 538 CB ARG A 68 21.746 40.454 -13.339 1.00 18.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
885 ATOM 539 CG ARG A 68 22.197 39.048 -12.946 1.00 18.77 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
886 ATOM 540 CD ARG A 68 22.477 38.187 -14.122 1.00 23.25 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
887 ATOM 541 NE ARG A 68 21.439 37.201 -14.281 1.00 29.75 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
888 ATOM 542 CZ ARG A 68 20.242 37.255 -14.855 1.00 28.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
889 ATOM 543 NH1 ARG A 68 19.503 38.311 -15.145 1.00 32.34 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
890 ATOM 544 NH2 ARG A 68 19.897 36.127 -15.497 1.00 33.10 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
891 ATOM 545 N THR A 69 20.590 40.896 -9.952 1.00 18.68 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
892 ATOM 546 CA THR A 69 19.607 40.408 -8.973 1.00 20.02 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
893 ATOM 547 C THR A 69 18.994 41.597 -8.224 1.00 16.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
894 ATOM 548 O THR A 69 19.683 42.241 -7.425 1.00 23.13 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
895 ATOM 549 CB THR A 69 20.208 39.384 -7.910 1.00 19.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
896 ATOM 550 OG1 THR A 69 20.851 38.334 -8.715 1.00 19.19 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
897 ATOM 551 CG2 THR A 69 19.123 38.863 -6.955 1.00 18.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
898 ATOM 552 N PRO A 70 17.687 41.741 -8.418 1.00 20.50 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
899 ATOM 553 CA PRO A 70 16.953 42.824 -7.733 1.00 21.73 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
900 ATOM 554 C PRO A 70 16.955 42.520 -6.242 1.00 22.11 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
901 ATOM 555 O PRO A 70 16.739 41.356 -5.886 1.00 27.13 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
902 ATOM 556 CB PRO A 70 15.557 42.749 -8.333 1.00 23.50 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
903 ATOM 557 CG PRO A 70 15.759 42.092 -9.671 1.00 24.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
904 ATOM 558 CD PRO A 70 16.887 41.095 -9.463 1.00 21.80 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
905 ATOM 559 N GLY A 71 17.163 43.493 -5.401 1.00 21.67 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
906 ATOM 560 CA GLY A 71 17.135 43.383 -3.947 1.00 24.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
907 ATOM 561 C GLY A 71 18.328 42.710 -3.287 1.00 26.98 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
908 ATOM 562 O GLY A 71 18.257 42.257 -2.126 1.00 32.77 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
909 ATOM 563 N SER A 72 19.418 42.627 -4.018 1.00 26.40 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
910 ATOM 564 CA SER A 72 20.665 41.976 -3.588 1.00 26.94 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
911 ATOM 565 C SER A 72 21.139 42.582 -2.276 1.00 24.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
912 ATOM 566 O SER A 72 21.055 43.819 -2.125 1.00 29.91 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
913 ATOM 567 CB SER A 72 21.659 42.002 -4.737 1.00 25.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
914 ATOM 568 OG SER A 72 23.015 41.835 -4.343 1.00 32.21 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
915 ATOM 569 N ARG A 73 21.646 41.775 -1.369 1.00 22.51 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
916 ATOM 570 CA ARG A 73 22.254 42.196 -0.113 1.00 22.60 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
917 ATOM 571 C ARG A 73 23.774 42.058 0.029 1.00 22.33 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
918 ATOM 572 O ARG A 73 24.425 42.749 0.849 1.00 27.92 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
919 ATOM 573 CB ARG A 73 21.615 41.555 1.127 1.00 20.14 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
920 ATOM 574 CG ARG A 73 20.187 41.983 1.439 1.00 22.29 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
921 ATOM 575 CD ARG A 73 20.209 43.299 2.123 1.00 26.95 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
922 ATOM 576 NE ARG A 73 18.928 43.771 2.617 1.00 33.74 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
923 ATOM 577 CZ ARG A 73 17.980 44.302 1.823 1.00 33.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
924 ATOM 578 NH1 ARG A 73 17.841 43.934 0.544 1.00 35.78 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
925 ATOM 579 NH2 ARG A 73 17.571 45.545 2.146 1.00 33.83 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
926 ATOM 580 N ASN A 74 24.346 41.143 -0.705 1.00 17.74 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
927 ATOM 581 CA ASN A 74 25.780 40.833 -0.695 1.00 18.87 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
928 ATOM 582 C ASN A 74 26.315 40.718 0.731 1.00 16.22 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
929 ATOM 583 O ASN A 74 27.255 41.471 1.060 1.00 20.87 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
930 ATOM 584 CB ASN A 74 26.565 41.786 -1.589 1.00 19.51 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
931 ATOM 585 CG ASN A 74 27.982 41.328 -1.909 1.00 16.31 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
932 ATOM 586 OD1 ASN A 74 28.318 40.169 -1.652 1.00 18.61 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
933 ATOM 587 ND2 ASN A 74 28.838 42.192 -2.436 1.00 19.22 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
934 ATOM 588 N LEU A 75 25.723 39.860 1.544 1.00 15.25 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
935 ATOM 589 CA LEU A 75 26.153 39.690 2.930 1.00 14.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
936 ATOM 590 C LEU A 75 27.518 39.011 3.085 1.00 16.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
937 ATOM 591 O LEU A 75 28.167 39.197 4.141 1.00 22.00 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
938 ATOM 592 CB LEU A 75 25.009 39.055 3.733 1.00 16.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
939 ATOM 593 CG LEU A 75 23.815 39.998 3.979 1.00 17.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
940 ATOM 594 CD1 LEU A 75 22.574 39.193 4.336 1.00 25.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
941 ATOM 595 CD2 LEU A 75 24.156 40.969 5.110 1.00 20.95 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
942 ATOM 596 N CYS A 76 27.973 38.312 2.061 1.00 17.66 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
943 ATOM 597 CA CYS A 76 29.299 37.680 2.111 1.00 16.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
944 ATOM 598 C CYS A 76 30.390 38.598 1.589 1.00 15.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
945 ATOM 599 O CYS A 76 31.573 38.229 1.568 1.00 17.59 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
946 ATOM 600 CB CYS A 76 29.396 36.303 1.477 1.00 17.61 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
947 ATOM 601 SG CYS A 76 28.595 34.961 2.361 1.00 18.07 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
948 ATOM 602 N ASN A 77 29.964 39.681 0.971 1.00 18.55 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
949 ATOM 603 CA ASN A 77 30.827 40.725 0.395 1.00 19.18 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
950 ATOM 604 C ASN A 77 31.711 40.163 -0.702 1.00 16.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
951 ATOM 605 O ASN A 77 32.947 40.331 -0.689 1.00 21.61 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
952 ATOM 606 CB ASN A 77 31.589 41.488 1.483 1.00 17.72 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
953 ATOM 607 CG ASN A 77 32.126 42.812 0.957 1.00 20.20 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
954 ATOM 608 OD1 ASN A 77 31.351 43.589 0.396 1.00 28.77 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
955 ATOM 609 ND2 ASN A 77 33.430 43.012 1.047 1.00 27.05 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
956 ATOM 610 N ILE A 78 31.149 39.408 -1.616 1.00 18.88 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
957 ATOM 611 CA ILE A 78 31.904 38.780 -2.713 1.00 20.14 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
958 ATOM 612 C ILE A 78 31.099 38.850 -4.013 1.00 17.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
959 ATOM 613 O ILE A 78 29.864 38.688 -3.972 1.00 16.28 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
960 ATOM 614 CB ILE A 78 32.183 37.255 -2.384 1.00 19.93 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
961 ATOM 615 CG1 ILE A 78 30.882 36.639 -1.851 1.00 21.17 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
962 ATOM 616 CG2 ILE A 78 33.437 37.003 -1.524 1.00 24.25 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
963 ATOM 617 CD1 ILE A 78 30.936 35.120 -1.546 1.00 25.54 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
964 ATOM 618 N PRO A 79 31.828 38.795 -5.108 1.00 16.64 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
965 ATOM 619 CA PRO A 79 31.195 38.634 -6.421 1.00 19.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
966 ATOM 620 C PRO A 79 30.792 37.146 -6.446 1.00 14.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
967 ATOM 621 O PRO A 79 31.576 36.273 -6.005 1.00 17.48 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
968 ATOM 622 CB PRO A 79 32.261 38.967 -7.445 1.00 18.74 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
969 ATOM 623 CG PRO A 79 33.555 39.029 -6.710 1.00 18.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
970 ATOM 624 CD PRO A 79 33.276 39.023 -5.215 1.00 16.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
971 ATOM 625 N CYS A 80 29.629 36.908 -7.033 1.00 13.55 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
972 ATOM 626 CA CYS A 80 29.167 35.522 -7.236 1.00 14.33 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
973 ATOM 627 C CYS A 80 30.150 34.716 -8.073 1.00 13.92 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
974 ATOM 628 O CYS A 80 30.214 33.484 -7.880 1.00 16.74 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
975 ATOM 629 CB CYS A 80 27.749 35.338 -7.747 1.00 16.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
976 ATOM 630 SG CYS A 80 26.471 36.160 -6.762 1.00 16.97 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
977 ATOM 631 N SER A 81 30.769 35.294 -9.083 1.00 15.04 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
978 ATOM 632 CA SER A 81 31.775 34.671 -9.933 1.00 15.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
979 ATOM 633 C SER A 81 32.907 34.027 -9.109 1.00 14.90 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
980 ATOM 634 O SER A 81 33.338 32.939 -9.561 1.00 21.08 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
981 ATOM 635 CB SER A 81 32.381 35.643 -10.953 1.00 18.65 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
982 ATOM 636 OG SER A 81 33.035 36.681 -10.235 1.00 20.86 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
983 ATOM 637 N ALA A 82 33.226 34.572 -7.950 1.00 15.59 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
984 ATOM 638 CA ALA A 82 34.272 33.963 -7.107 1.00 18.01 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
985 ATOM 639 C ALA A 82 33.869 32.604 -6.540 1.00 18.75 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
986 ATOM 640 O ALA A 82 34.703 31.798 -6.081 1.00 19.60 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
987 ATOM 641 CB ALA A 82 34.722 34.930 -6.020 1.00 20.54 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
988 ATOM 642 N LEU A 83 32.571 32.338 -6.519 1.00 15.36 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
989 ATOM 643 CA LEU A 83 31.973 31.093 -6.042 1.00 18.66 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
990 ATOM 644 C LEU A 83 32.060 29.962 -7.049 1.00 17.84 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
991 ATOM 645 O LEU A 83 31.671 28.815 -6.739 1.00 21.50 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
992 ATOM 646 CB LEU A 83 30.618 31.424 -5.431 1.00 17.11 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
993 ATOM 647 CG LEU A 83 30.511 32.364 -4.244 1.00 16.65 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
994 ATOM 648 CD1 LEU A 83 29.040 32.573 -3.857 1.00 18.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
995 ATOM 649 CD2 LEU A 83 31.277 31.872 -3.020 1.00 20.62 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
996 ATOM 650 N LEU A 84 32.473 30.271 -8.267 1.00 17.31 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
997 ATOM 651 CA LEU A 84 32.610 29.295 -9.347 1.00 16.38 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
998 ATOM 652 C LEU A 84 34.047 28.841 -9.570 1.00 19.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
999 ATOM 653 O LEU A 84 34.334 28.243 -10.622 1.00 23.48 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1000 ATOM 654 CB LEU A 84 31.914 29.793 -10.614 1.00 20.87 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1001 ATOM 655 CG LEU A 84 30.446 30.183 -10.573 1.00 14.26 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1002 ATOM 656 CD1 LEU A 84 30.014 30.771 -11.916 1.00 21.15 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1003 ATOM 657 CD2 LEU A 84 29.597 28.942 -10.329 1.00 18.96 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1004 ATOM 658 N SER A 85 34.942 29.197 -8.676 1.00 21.00 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1005 ATOM 659 CA SER A 85 36.340 28.754 -8.727 1.00 20.86 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1006 ATOM 660 C SER A 85 36.474 27.245 -8.497 1.00 19.65 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1007 ATOM 661 O SER A 85 35.765 26.640 -7.681 1.00 20.62 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1008 ATOM 662 CB SER A 85 37.109 29.482 -7.633 1.00 20.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1009 ATOM 663 OG SER A 85 38.484 29.212 -7.834 1.00 26.88 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1010 ATOM 664 N SER A 86 37.619 26.742 -8.943 1.00 22.57 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1011 ATOM 665 CA SER A 86 38.008 25.343 -8.700 1.00 20.44 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1012 ATOM 666 C SER A 86 38.388 25.153 -7.233 1.00 19.98 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1013 ATOM 667 O SER A 86 38.314 24.055 -6.671 1.00 23.62 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1014 ATOM 668 CB SER A 86 39.107 24.868 -9.650 1.00 23.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1015 ATOM 669 OG SER A 86 38.401 24.215 -10.691 1.00 30.29 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1016 ATOM 670 N ASP A 87 38.846 26.244 -6.668 1.00 19.74 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1017 ATOM 671 CA ASP A 87 39.282 26.393 -5.271 1.00 18.72 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1018 ATOM 672 C ASP A 87 37.999 26.657 -4.471 1.00 17.93 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1019 ATOM 673 O ASP A 87 37.490 27.762 -4.712 1.00 20.06 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1020 ATOM 674 CB ASP A 87 40.221 27.607 -5.212 1.00 21.65 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1021 ATOM 675 CG ASP A 87 40.762 28.041 -3.869 1.00 23.98 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1022 ATOM 676 OD1 ASP A 87 40.335 27.702 -2.742 1.00 26.26 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1023 ATOM 677 OD2 ASP A 87 41.785 28.802 -3.933 1.00 32.04 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1024 ATOM 678 N ILE A 88 37.732 25.850 -3.461 1.00 15.96 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1025 ATOM 679 CA ILE A 88 36.515 26.089 -2.658 1.00 16.22 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1026 ATOM 680 C ILE A 88 36.582 27.142 -1.563 1.00 14.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1027 ATOM 681 O ILE A 88 35.600 27.315 -0.801 1.00 16.28 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1028 ATOM 682 CB ILE A 88 35.993 24.736 -2.046 1.00 16.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1029 ATOM 683 CG1 ILE A 88 36.920 24.200 -0.934 1.00 15.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1030 ATOM 684 CG2 ILE A 88 35.587 23.743 -3.163 1.00 19.87 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1031 ATOM 685 CD1 ILE A 88 36.363 23.226 0.137 1.00 17.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1032 ATOM 686 N THR A 89 37.742 27.786 -1.369 1.00 14.21 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1033 ATOM 687 CA THR A 89 37.913 28.772 -0.306 1.00 16.87 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1034 ATOM 688 C THR A 89 36.736 29.761 -0.161 1.00 11.06 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1035 ATOM 689 O THR A 89 36.341 29.983 1.000 1.00 13.83 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1036 ATOM 690 CB THR A 89 39.267 29.591 -0.423 1.00 18.61 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1037 ATOM 691 OG1 THR A 89 40.339 28.592 -0.514 1.00 20.24 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1038 ATOM 692 CG2 THR A 89 39.419 30.553 0.766 1.00 17.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1039 ATOM 693 N ALA A 90 36.507 30.482 -1.242 1.00 17.37 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1040 ATOM 694 CA ALA A 90 35.479 31.555 -1.244 1.00 16.63 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1041 ATOM 695 C ALA A 90 34.125 31.066 -0.735 1.00 14.09 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1042 ATOM 696 O ALA A 90 33.366 31.671 0.065 1.00 15.68 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1043 ATOM 697 CB ALA A 90 35.366 32.212 -2.617 1.00 17.13 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1044 ATOM 698 N SER A 91 33.746 29.919 -1.296 1.00 13.62 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1045 ATOM 699 CA SER A 91 32.494 29.220 -1.024 1.00 11.35 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1046 ATOM 700 C SER A 91 32.429 28.817 0.467 1.00 11.70 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1047 ATOM 701 O SER A 91 31.407 29.057 1.110 1.00 14.31 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1048 ATOM 702 CB SER A 91 32.282 28.035 -1.917 1.00 13.48 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1049 ATOM 703 OG SER A 91 32.020 28.335 -3.260 1.00 14.66 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1050 ATOM 704 N VAL A 92 33.502 28.211 0.953 1.00 13.17 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1051 ATOM 705 CA VAL A 92 33.595 27.846 2.381 1.00 13.44 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1052 ATOM 706 C VAL A 92 33.477 29.105 3.261 1.00 12.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1053 ATOM 707 O VAL A 92 32.716 29.020 4.244 1.00 13.83 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1054 ATOM 708 CB VAL A 92 34.890 27.038 2.650 1.00 11.69 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1055 ATOM 709 CG1 VAL A 92 35.125 26.987 4.151 1.00 16.05 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1056 ATOM 710 CG2 VAL A 92 34.776 25.672 2.013 1.00 15.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1057 ATOM 711 N ASN A 93 34.199 30.163 2.912 1.00 15.12 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1058 ATOM 712 CA ASN A 93 34.160 31.413 3.685 1.00 15.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1059 ATOM 713 C ASN A 93 32.747 32.034 3.803 1.00 9.80 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1060 ATOM 714 O ASN A 93 32.361 32.393 4.908 1.00 16.51 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1061 ATOM 715 CB ASN A 93 35.168 32.472 3.247 1.00 16.33 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1062 ATOM 716 CG ASN A 93 36.582 32.083 3.642 1.00 19.02 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1063 ATOM 717 OD1 ASN A 93 37.546 32.671 3.120 1.00 29.57 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1064 ATOM 718 ND2 ASN A 93 36.710 31.188 4.631 1.00 24.29 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1065 ATOM 719 N CYS A 94 32.096 31.996 2.670 1.00 15.72 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1066 ATOM 720 CA CYS A 94 30.695 32.449 2.633 1.00 13.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1067 ATOM 721 C CYS A 94 29.778 31.527 3.424 1.00 13.05 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1068 ATOM 722 O CYS A 94 28.973 32.025 4.236 1.00 16.42 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1069 ATOM 723 CB CYS A 94 30.291 32.704 1.185 1.00 12.05 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1070 ATOM 724 SG CYS A 94 28.644 33.431 1.046 1.00 15.81 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1071 ATOM 725 N ALA A 95 29.945 30.225 3.263 1.00 13.56 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1072 ATOM 726 CA ALA A 95 29.134 29.227 3.969 1.00 15.63 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1073 ATOM 727 C ALA A 95 29.236 29.330 5.491 1.00 10.80 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1074 ATOM 728 O ALA A 95 28.222 29.180 6.179 1.00 12.93 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1075 ATOM 729 CB ALA A 95 29.495 27.794 3.612 1.00 14.09 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1076 ATOM 730 N LYS A 96 30.424 29.628 5.987 1.00 11.19 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1077 ATOM 731 CA LYS A 96 30.627 29.912 7.419 1.00 13.27 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1078 ATOM 732 C LYS A 96 29.802 31.115 7.906 1.00 13.38 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1079 ATOM 733 O LYS A 96 29.296 31.011 9.027 1.00 15.75 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1080 ATOM 734 CB LYS A 96 32.100 30.112 7.775 1.00 12.67 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1081 ATOM 735 CG LYS A 96 32.874 28.792 7.697 1.00 11.93 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1082 ATOM 736 CD LYS A 96 34.358 29.071 7.879 1.00 15.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1083 ATOM 737 CE LYS A 96 35.205 27.816 7.938 1.00 18.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1084 ATOM 738 NZ LYS A 96 36.610 28.242 8.169 1.00 20.72 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1085 ATOM 739 N LYS A 97 29.660 32.101 7.049 1.00 12.90 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1086 ATOM 740 CA LYS A 97 28.811 33.263 7.379 1.00 16.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1087 ATOM 741 C LYS A 97 27.333 32.905 7.386 1.00 18.88 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1088 ATOM 742 O LYS A 97 26.570 33.318 8.272 1.00 19.20 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1089 ATOM 743 CB LYS A 97 29.087 34.456 6.470 1.00 18.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1090 ATOM 744 CG LYS A 97 30.537 34.927 6.563 1.00 19.81 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1091 ATOM 745 CD LYS A 97 30.841 36.073 5.610 1.00 22.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1092 ATOM 746 CE LYS A 97 32.340 36.293 5.510 1.00 23.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1093 ATOM 747 NZ LYS A 97 32.569 37.524 4.708 1.00 29.75 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1094 ATOM 748 N ILE A 98 26.897 32.127 6.416 1.00 15.72 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1095 ATOM 749 CA ILE A 98 25.520 31.693 6.266 1.00 16.36 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1096 ATOM 750 C ILE A 98 25.030 30.871 7.453 1.00 16.70 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1097 ATOM 751 O ILE A 98 24.059 31.254 8.126 1.00 18.80 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1098 ATOM 752 CB ILE A 98 25.307 30.997 4.896 1.00 15.14 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1099 ATOM 753 CG1 ILE A 98 25.643 31.910 3.702 1.00 13.63 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1100 ATOM 754 CG2 ILE A 98 23.887 30.386 4.817 1.00 15.62 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1101 ATOM 755 CD1 ILE A 98 25.620 31.204 2.321 1.00 17.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1102 ATOM 756 N VAL A 99 25.875 29.966 7.915 1.00 16.73 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1103 ATOM 757 CA VAL A 99 25.488 29.009 8.955 1.00 18.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1104 ATOM 758 C VAL A 99 25.431 29.697 10.316 1.00 20.36 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1105 ATOM 759 O VAL A 99 24.737 29.212 11.233 1.00 25.30 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1106 ATOM 760 CB VAL A 99 26.398 27.774 8.859 1.00 16.94 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1107 ATOM 761 CG1 VAL A 99 27.811 28.138 9.279 1.00 19.19 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1108 ATOM 762 CG2 VAL A 99 25.834 26.594 9.632 1.00 18.97 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1109 ATOM 763 N SER A 100 26.205 30.752 10.409 1.00 17.04 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1110 ATOM 764 CA SER A 100 26.297 31.529 11.650 1.00 23.81 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1111 ATOM 765 C SER A 100 25.124 32.495 11.765 1.00 24.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1112 ATOM 766 O SER A 100 24.995 33.131 12.820 1.00 28.66 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1113 ATOM 767 CB SER A 100 27.647 32.194 11.723 1.00 19.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1114 ATOM 768 OG SER A 100 28.714 31.264 11.818 1.00 25.04 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1115 ATOM 769 N ASP A 101 24.307 32.599 10.750 1.00 25.78 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1116 ATOM 770 CA ASP A 101 23.162 33.495 10.650 1.00 26.98 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1117 ATOM 771 C ASP A 101 21.924 33.183 11.481 1.00 28.34 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1118 ATOM 772 O ASP A 101 21.132 34.143 11.678 1.00 31.88 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1119 ATOM 773 CB ASP A 101 22.806 33.854 9.207 1.00 27.75 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1120 ATOM 774 CG ASP A 101 22.426 35.320 9.009 1.00 30.86 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1121 ATOM 775 OD1 ASP A 101 23.248 36.223 9.266 1.00 34.67 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1122 ATOM 776 OD2 ASP A 101 21.276 35.519 8.551 1.00 32.70 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1123 ATOM 777 N GLY A 102 21.723 31.942 11.887 1.00 28.87 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1124 ATOM 778 CA GLY A 102 20.622 31.656 12.823 1.00 30.67 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1125 ATOM 779 C GLY A 102 19.812 30.413 12.505 1.00 27.92 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1126 ATOM 780 O GLY A 102 19.195 29.898 13.458 1.00 30.42 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1127 ATOM 781 N ASN A 103 19.805 30.005 11.244 1.00 29.26 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1128 ATOM 782 CA ASN A 103 19.076 28.799 10.848 1.00 25.22 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1129 ATOM 783 C ASN A 103 19.990 27.600 10.597 1.00 22.06 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1130 ATOM 784 O ASN A 103 19.472 26.579 10.117 1.00 24.23 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1131 ATOM 785 CB ASN A 103 17.976 29.046 9.824 1.00 24.87 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1132 ATOM 786 CG ASN A 103 16.708 28.245 10.063 1.00 27.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1133 ATOM 787 OD1 ASN A 103 16.513 27.577 11.098 1.00 30.30 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1134 ATOM 788 ND2 ASN A 103 15.672 28.428 9.240 1.00 30.15 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1135 ATOM 789 N GLY A 104 21.240 27.711 10.997 1.00 23.20 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1136 ATOM 790 CA GLY A 104 22.177 26.567 10.860 1.00 19.51 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1137 ATOM 791 C GLY A 104 22.173 26.142 9.388 1.00 15.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1138 ATOM 792 O GLY A 104 22.151 27.040 8.541 1.00 22.50 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1139 ATOM 793 N MET A 105 22.185 24.847 9.115 1.00 17.51 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1140 ATOM 794 CA MET A 105 22.278 24.370 7.724 1.00 16.07 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1141 ATOM 795 C MET A 105 20.915 24.309 7.063 1.00 13.35 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1142 ATOM 796 O MET A 105 20.902 23.921 5.871 1.00 15.50 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1143 ATOM 797 CB MET A 105 23.036 23.048 7.632 1.00 19.32 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1144 ATOM 798 CG MET A 105 24.519 23.221 7.871 1.00 17.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1145 ATOM 799 SD MET A 105 25.379 21.660 7.491 1.00 20.27 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1146 ATOM 800 CE MET A 105 25.369 21.706 5.703 1.00 20.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1147 ATOM 801 N ASN A 106 19.896 24.839 7.735 1.00 14.64 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1148 ATOM 802 CA ASN A 106 18.557 24.898 7.103 1.00 18.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1149 ATOM 803 C ASN A 106 18.566 25.831 5.892 1.00 18.20 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1150 ATOM 804 O ASN A 106 17.678 25.748 5.021 1.00 22.14 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1151 ATOM 805 CB ASN A 106 17.420 25.150 8.084 1.00 19.18 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1152 ATOM 806 CG ASN A 106 17.207 23.938 8.967 1.00 19.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1153 ATOM 807 OD1 ASN A 106 16.836 22.867 8.443 1.00 24.65 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1154 ATOM 808 ND2 ASN A 106 17.542 24.047 10.255 1.00 25.28 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1155 ATOM 809 N ALA A 107 19.617 26.647 5.800 1.00 18.54 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1156 ATOM 810 CA ALA A 107 19.824 27.514 4.634 1.00 18.74 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1157 ATOM 811 C ALA A 107 20.007 26.744 3.329 1.00 16.80 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1158 ATOM 812 O ALA A 107 19.734 27.292 2.260 1.00 20.63 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1159 ATOM 813 CB ALA A 107 21.060 28.374 4.877 1.00 19.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1160 ATOM 814 N TRP A 108 20.371 25.465 3.434 1.00 16.46 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1161 ATOM 815 CA TRP A 108 20.532 24.624 2.241 1.00 14.68 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1162 ATOM 816 C TRP A 108 19.317 23.688 2.110 1.00 17.55 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1163 ATOM 817 O TRP A 108 19.240 22.816 2.993 1.00 20.05 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1164 ATOM 818 CB TRP A 108 21.840 23.826 2.338 1.00 16.18 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1165 ATOM 819 CG TRP A 108 23.000 24.736 2.026 1.00 15.50 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1166 ATOM 820 CD1 TRP A 108 23.360 25.234 0.803 1.00 15.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1167 ATOM 821 CD2 TRP A 108 23.798 25.437 2.991 1.00 15.57 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1168 ATOM 822 NE1 TRP A 108 24.414 26.102 0.952 1.00 17.40 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1169 ATOM 823 CE2 TRP A 108 24.711 26.237 2.272 1.00 15.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1170 ATOM 824 CE3 TRP A 108 23.833 25.426 4.379 1.00 12.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1171 ATOM 825 CZ2 TRP A 108 25.682 26.985 2.917 1.00 15.77 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1172 ATOM 826 CZ3 TRP A 108 24.773 26.200 5.033 1.00 16.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1173 ATOM 827 CH2 TRP A 108 25.691 26.960 4.298 1.00 16.65 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1174 ATOM 828 N VAL A 109 18.487 23.925 1.101 1.00 15.35 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1175 ATOM 829 CA VAL A 109 17.265 23.096 1.025 1.00 19.96 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1176 ATOM 830 C VAL A 109 17.573 21.611 0.884 1.00 17.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1177 ATOM 831 O VAL A 109 16.923 20.811 1.587 1.00 20.77 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1178 ATOM 832 CB VAL A 109 16.146 23.660 0.145 1.00 21.94 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1179 ATOM 833 CG1 VAL A 109 16.607 23.905 -1.285 1.00 27.84 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1180 ATOM 834 CG2 VAL A 109 14.901 22.783 0.136 1.00 21.22 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1181 ATOM 835 N ALA A 110 18.562 21.308 0.075 1.00 20.97 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1182 ATOM 836 CA ALA A 110 18.972 19.935 -0.237 1.00 18.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1183 ATOM 837 C ALA A 110 19.502 19.244 1.006 1.00 18.30 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1184 ATOM 838 O ALA A 110 19.197 18.046 1.174 1.00 18.47 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1185 ATOM 839 CB ALA A 110 19.857 19.777 -1.455 1.00 20.83 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1186 ATOM 840 N TRP A 111 20.121 19.983 1.892 1.00 16.62 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1187 ATOM 841 CA TRP A 111 20.551 19.500 3.202 1.00 15.74 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1188 ATOM 842 C TRP A 111 19.343 19.085 4.046 1.00 19.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1189 ATOM 843 O TRP A 111 19.284 17.986 4.643 1.00 16.20 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1190 ATOM 844 CB TRP A 111 21.486 20.451 3.925 1.00 14.63 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1191 ATOM 845 CG TRP A 111 21.858 19.904 5.252 1.00 14.87 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1192 ATOM 846 CD1 TRP A 111 22.856 18.975 5.486 1.00 18.11 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1193 ATOM 847 CD2 TRP A 111 21.199 20.093 6.504 1.00 16.63 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1194 ATOM 848 NE1 TRP A 111 22.848 18.592 6.808 1.00 17.16 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1195 ATOM 849 CE2 TRP A 111 21.798 19.221 7.435 1.00 16.77 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1196 ATOM 850 CE3 TRP A 111 20.182 20.959 6.908 1.00 15.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1197 ATOM 851 CZ2 TRP A 111 21.492 19.284 8.784 1.00 17.69 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1198 ATOM 852 CZ3 TRP A 111 19.818 20.954 8.240 1.00 16.88 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1199 ATOM 853 CH2 TRP A 111 20.443 20.110 9.162 1.00 19.73 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1200 ATOM 854 N ARG A 112 18.438 20.038 4.228 1.00 17.47 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1201 ATOM 855 CA ARG A 112 17.185 19.830 4.955 1.00 19.60 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1202 ATOM 856 C ARG A 112 16.472 18.593 4.391 1.00 17.68 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1203 ATOM 857 O ARG A 112 16.000 17.792 5.220 1.00 22.77 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1204 ATOM 858 CB ARG A 112 16.214 20.990 4.944 1.00 17.57 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1205 ATOM 859 CG ARG A 112 16.592 22.438 5.091 1.00 25.27 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1206 ATOM 860 CD ARG A 112 15.368 23.296 5.135 1.00 21.23 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1207 ATOM 861 NE ARG A 112 14.776 23.555 3.836 1.00 28.06 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1208 ATOM 862 CZ ARG A 112 14.785 24.695 3.143 1.00 27.89 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1209 ATOM 863 NH1 ARG A 112 15.596 25.721 3.383 1.00 30.12 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1210 ATOM 864 NH2 ARG A 112 13.717 25.008 2.398 1.00 30.39 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1211 ATOM 865 N ASN A 113 16.307 18.521 3.074 1.00 19.43 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1212 ATOM 866 CA ASN A 113 15.464 17.463 2.491 1.00 20.16 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1213 ATOM 867 C ASN A 113 16.111 16.083 2.586 1.00 21.26 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1214 ATOM 868 O ASN A 113 15.454 15.054 2.808 1.00 24.90 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1215 ATOM 869 CB ASN A 113 14.966 17.779 1.085 1.00 20.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1216 ATOM 870 CG ASN A 113 14.003 18.961 1.018 1.00 16.63 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1217 ATOM 871 OD1 ASN A 113 13.454 19.344 2.059 1.00 25.68 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1218 ATOM 872 ND2 ASN A 113 13.840 19.555 -0.159 1.00 22.00 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1219 ATOM 873 N ARG A 114 17.401 16.041 2.355 1.00 19.72 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1220 ATOM 874 CA ARG A 114 18.156 14.836 2.042 1.00 21.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1221 ATOM 875 C ARG A 114 19.258 14.440 2.991 1.00 22.71 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1222 ATOM 876 O ARG A 114 19.505 13.217 3.097 1.00 24.85 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1223 ATOM 877 CB ARG A 114 18.622 14.910 0.576 1.00 21.05 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1224 ATOM 878 CG ARG A 114 17.395 14.614 -0.300 1.00 26.59 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1225 ATOM 879 CD ARG A 114 17.729 14.399 -1.731 1.00 26.92 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1226 ATOM 880 NE ARG A 114 18.153 15.677 -2.301 1.00 33.46 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1227 ATOM 881 CZ ARG A 114 17.826 16.080 -3.535 1.00 32.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1228 ATOM 882 NH1 ARG A 114 17.378 15.225 -4.456 1.00 36.02 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1229 ATOM 883 NH2 ARG A 114 17.735 17.388 -3.796 1.00 36.05 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1230 ATOM 884 N CYS A 115 19.743 15.372 3.773 1.00 17.56 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1231 ATOM 885 CA CYS A 115 20.843 15.041 4.708 1.00 15.08 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1232 ATOM 886 C CYS A 115 20.448 14.933 6.159 1.00 16.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1233 ATOM 887 O CYS A 115 20.972 14.116 6.940 1.00 21.71 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1234 ATOM 888 CB CYS A 115 21.991 16.018 4.426 1.00 15.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1235 ATOM 889 SG CYS A 115 22.563 16.009 2.739 1.00 19.35 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1236 ATOM 890 N LYS A 116 19.714 15.918 6.619 1.00 18.76 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1237 ATOM 891 CA LYS A 116 19.332 16.085 8.025 1.00 19.14 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1238 ATOM 892 C LYS A 116 18.634 14.821 8.518 1.00 21.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1239 ATOM 893 O LYS A 116 17.819 14.234 7.785 1.00 24.78 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1240 ATOM 894 CB LYS A 116 18.492 17.363 8.126 1.00 21.01 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1241 ATOM 895 CG LYS A 116 17.930 17.512 9.547 1.00 21.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1242 ATOM 896 CD LYS A 116 16.745 18.481 9.554 1.00 25.86 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1243 ATOM 897 CE LYS A 116 16.658 19.147 10.918 1.00 25.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1244 ATOM 898 NZ LYS A 116 15.454 20.010 11.047 1.00 34.69 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1245 ATOM 899 N GLY A 117 19.152 14.318 9.635 1.00 26.39 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1246 ATOM 900 CA GLY A 117 18.558 13.126 10.267 1.00 29.06 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1247 ATOM 901 C GLY A 117 19.018 11.781 9.733 1.00 28.29 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1248 ATOM 902 O GLY A 117 18.499 10.733 10.164 1.00 31.90 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1249 ATOM 903 N THR A 118 19.892 11.802 8.740 1.00 26.88 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1250 ATOM 904 CA THR A 118 20.473 10.578 8.171 1.00 22.31 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1251 ATOM 905 C THR A 118 21.868 10.375 8.761 1.00 21.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1252 ATOM 906 O THR A 118 22.321 11.119 9.650 1.00 22.31 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1253 ATOM 907 CB THR A 118 20.440 10.571 6.598 1.00 18.59 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1254 ATOM 908 OG1 THR A 118 21.560 11.404 6.161 1.00 22.71 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1255 ATOM 909 CG2 THR A 118 19.095 11.104 6.074 1.00 21.13 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1256 ATOM 910 N ASP A 119 22.392 9.213 8.431 1.00 21.20 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1257 ATOM 911 CA ASP A 119 23.768 8.830 8.756 1.00 22.61 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1258 ATOM 912 C ASP A 119 24.713 9.543 7.779 1.00 20.13 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1259 ATOM 913 O ASP A 119 25.178 8.950 6.780 1.00 20.57 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1260 ATOM 914 CB ASP A 119 23.934 7.313 8.738 1.00 21.00 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1261 ATOM 915 CG ASP A 119 25.347 6.900 9.121 1.00 25.32 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1262 ATOM 916 OD1 ASP A 119 26.051 7.633 9.830 1.00 27.93 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1263 ATOM 917 OD2 ASP A 119 25.715 5.746 8.804 1.00 27.31 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1264 ATOM 918 N VAL A 120 24.988 10.793 8.094 1.00 23.41 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1265 ATOM 919 CA VAL A 120 25.886 11.637 7.306 1.00 20.10 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1266 ATOM 920 C VAL A 120 27.342 11.199 7.304 1.00 18.51 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1267 ATOM 921 O VAL A 120 28.099 11.604 6.406 1.00 19.95 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1268 ATOM 922 CB VAL A 120 25.721 13.134 7.630 1.00 19.91 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1269 ATOM 923 CG1 VAL A 120 24.356 13.655 7.183 1.00 23.59 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1270 ATOM 924 CG2 VAL A 120 26.088 13.478 9.055 1.00 20.79 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1271 ATOM 925 N GLN A 121 27.701 10.430 8.306 1.00 21.83 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1272 ATOM 926 CA GLN A 121 29.021 9.783 8.389 1.00 21.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1273 ATOM 927 C GLN A 121 29.317 8.861 7.207 1.00 20.78 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1274 ATOM 928 O GLN A 121 30.480 8.669 6.820 1.00 19.66 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1275 ATOM 929 CB GLN A 121 29.088 9.048 9.728 1.00 24.21 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1276 ATOM 930 CG GLN A 121 30.530 8.965 10.167 1.00 26.13 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1277 ATOM 931 CD GLN A 121 30.615 8.877 11.674 1.00 26.94 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1278 ATOM 932 OE1 GLN A 121 31.368 9.632 12.283 1.00 31.43 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1279 ATOM 933 NE2 GLN A 121 29.884 7.871 12.151 1.00 28.26 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1280 ATOM 934 N ALA A 122 28.300 8.271 6.576 1.00 17.62 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1281 ATOM 935 CA ALA A 122 28.390 7.548 5.311 1.00 19.46 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1282 ATOM 936 C ALA A 122 29.186 8.290 4.227 1.00 17.98 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1283 ATOM 937 O ALA A 122 30.031 7.710 3.523 1.00 21.35 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1284 ATOM 938 CB ALA A 122 26.999 7.244 4.783 1.00 18.29 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1285 ATOM 939 N TRP A 123 29.021 9.616 4.240 1.00 18.07 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1286 ATOM 940 CA TRP A 123 29.703 10.502 3.283 1.00 16.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1287 ATOM 941 C TRP A 123 31.218 10.581 3.392 1.00 16.76 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1288 ATOM 942 O TRP A 123 31.905 10.942 2.412 1.00 20.08 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1289 ATOM 943 CB TRP A 123 29.027 11.872 3.347 1.00 19.49 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1290 ATOM 944 CG TRP A 123 27.621 11.735 2.850 1.00 17.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1291 ATOM 945 CD1 TRP A 123 26.485 11.608 3.588 1.00 19.42 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1292 ATOM 946 CD2 TRP A 123 27.241 11.547 1.481 1.00 17.47 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1293 ATOM 947 NE1 TRP A 123 25.405 11.458 2.774 1.00 18.86 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1294 ATOM 948 CE2 TRP A 123 25.827 11.391 1.479 1.00 17.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1295 ATOM 949 CE3 TRP A 123 27.947 11.468 0.283 1.00 20.03 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1296 ATOM 950 CZ2 TRP A 123 25.111 11.184 0.311 1.00 18.33 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1297 ATOM 951 CZ3 TRP A 123 27.222 11.329 -0.886 1.00 20.85 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1298 ATOM 952 CH2 TRP A 123 25.835 11.127 -0.869 1.00 20.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1299 ATOM 953 N ILE A 124 31.741 10.269 4.554 1.00 14.19 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1300 ATOM 954 CA ILE A 124 33.186 10.292 4.801 1.00 16.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1301 ATOM 955 C ILE A 124 33.863 8.955 5.024 1.00 18.45 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1302 ATOM 956 O ILE A 124 35.100 8.892 5.134 1.00 21.02 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1303 ATOM 957 CB ILE A 124 33.504 11.403 5.863 1.00 17.69 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1304 ATOM 958 CG1 ILE A 124 32.956 10.984 7.234 1.00 18.86 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1305 ATOM 959 CG2 ILE A 124 33.024 12.804 5.387 1.00 21.01 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1306 ATOM 960 CD1 ILE A 124 33.729 11.437 8.488 1.00 22.81 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1307 ATOM 961 N ARG A 125 33.080 7.898 5.131 1.00 21.05 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1308 ATOM 962 CA ARG A 125 33.594 6.534 5.320 1.00 19.12 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1309 ATOM 963 C ARG A 125 34.311 6.113 4.036 1.00 17.52 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1310 ATOM 964 O ARG A 125 33.843 6.337 2.906 1.00 23.44 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1311 ATOM 965 CB ARG A 125 32.476 5.551 5.650 1.00 19.54 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1312 ATOM 966 CG ARG A 125 32.117 5.596 7.145 1.00 22.40 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1313 ATOM 967 CD ARG A 125 31.277 4.392 7.482 1.00 24.05 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1314 ATOM 968 NE ARG A 125 30.282 4.754 8.466 1.00 28.08 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1315 ATOM 969 CZ ARG A 125 28.984 4.993 8.331 1.00 23.40 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1316 ATOM 970 NH1 ARG A 125 28.334 4.690 7.207 1.00 23.69 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1317 ATOM 971 NH2 ARG A 125 28.392 5.549 9.392 1.00 23.77 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1318 ATOM 972 N GLY A 126 35.497 5.568 4.243 1.00 18.80 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1319 ATOM 973 CA GLY A 126 36.291 5.058 3.102 1.00 21.28 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1320 ATOM 974 C GLY A 126 37.334 6.066 2.658 1.00 22.50 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1321 ATOM 975 O GLY A 126 38.220 5.729 1.855 1.00 23.59 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1322 ATOM 976 N CYS A 127 37.335 7.221 3.297 1.00 19.05 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1323 ATOM 977 CA CYS A 127 38.234 8.333 2.961 1.00 19.13 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1324 ATOM 978 C CYS A 127 39.422 8.382 3.925 1.00 22.50 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1325 ATOM 979 O CYS A 127 39.206 8.267 5.138 1.00 21.64 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1326 ATOM 980 CB CYS A 127 37.453 9.628 2.990 1.00 18.75 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1327 ATOM 981 SG CYS A 127 36.010 9.816 1.936 1.00 19.93 S
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1328 ATOM 982 N ARG A 128 40.586 8.695 3.393 1.00 23.60 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1329 ATOM 983 CA ARG A 128 41.774 8.960 4.217 1.00 28.29 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1330 ATOM 984 C ARG A 128 41.820 10.438 4.578 1.00 25.64 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1331 ATOM 985 O ARG A 128 41.976 11.291 3.694 1.00 30.98 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1332 ATOM 986 CB ARG A 128 43.047 8.304 3.707 1.00 30.82 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1333 ATOM 987 CG ARG A 128 43.231 6.886 4.280 1.00 34.25 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1334 ATOM 988 CD ARG A 128 43.833 6.911 5.651 1.00 33.59 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1335 ATOM 989 NE ARG A 128 45.246 7.263 5.636 1.00 37.63 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1336 ATOM 990 CZ ARG A 128 45.862 8.258 6.281 1.00 38.37 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1337 ATOM 991 NH1 ARG A 128 45.241 9.069 7.151 1.00 38.97 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1338 ATOM 992 NH2 ARG A 128 47.134 8.554 5.973 1.00 40.22 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1339 ATOM 993 N LEU A 129 41.289 10.715 5.771 1.00 26.05 N
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1340 ATOM 994 CA LEU A 129 41.094 12.084 6.273 1.00 26.89 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1341 ATOM 995 C LEU A 129 42.119 12.382 7.370 1.00 29.58 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1342 ATOM 996 O LEU A 129 41.730 12.276 8.559 1.00 33.54 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1343 ATOM 997 CB LEU A 129 39.635 12.335 6.646 1.00 26.31 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1344 ATOM 998 CG LEU A 129 38.689 12.917 5.620 1.00 23.49 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1345 ATOM 999 CD1 LEU A 129 39.112 12.657 4.191 1.00 26.43 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1346 ATOM 1000 CD2 LEU A 129 37.310 12.325 5.886 1.00 25.15 C
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1347 ATOM 1001 OXT LEU A 129 43.232 12.675 6.905 1.00 34.20 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1348 TER 1002 LEU A 129
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1349 HETATM 1003 O HOH A 130 23.434 40.063 -6.661 1.00 19.48 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1350 HETATM 1004 O HOH A 131 31.994 26.416 -6.047 0.90 22.43 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1351 HETATM 1005 O HOH A 132 30.250 13.337 9.787 0.98 20.93 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1352 HETATM 1006 O HOH A 133 22.384 42.331 -8.165 0.90 21.85 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1353 HETATM 1007 O HOH A 134 29.239 27.621 -3.670 1.00 17.47 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1354 HETATM 1008 O HOH A 135 29.464 37.761 -10.492 0.98 20.05 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1355 HETATM 1009 O HOH A 136 20.807 36.305 -11.082 1.00 18.47 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1356 HETATM 1010 O HOH A 137 41.318 17.849 -1.378 0.98 20.99 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1357 HETATM 1011 O HOH A 138 34.697 29.056 -4.039 0.89 22.31 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1358 HETATM 1012 O HOH A 139 26.871 17.298 13.496 1.00 20.31 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1359 HETATM 1013 O HOH A 140 32.131 11.050 -5.817 0.97 21.39 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1360 HETATM 1014 O HOH A 141 23.468 40.040 -2.372 0.91 23.40 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1361 HETATM 1015 O HOH A 142 21.390 45.524 -11.035 0.96 20.63 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1362 HETATM 1016 O HOH A 143 34.490 26.578 -5.741 0.75 22.11 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1363 HETATM 1017 O HOH A 144 16.422 34.139 -3.527 0.91 20.71 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1364 HETATM 1018 O HOH A 145 21.374 29.926 8.946 0.83 24.21 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1365 HETATM 1019 O HOH A 146 41.048 12.539 -0.011 0.70 22.71 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1366 HETATM 1020 O HOH A 147 32.794 35.686 2.558 0.78 20.71 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1367 HETATM 1021 O HOH A 148 49.648 8.964 6.343 0.83 21.93 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1368 HETATM 1022 O HOH A 149 14.452 34.901 -13.339 0.69 23.89 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1369 HETATM 1023 O HOH A 150 22.930 10.839 4.044 0.92 22.02 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1370 HETATM 1024 O HOH A 151 16.012 18.490 -2.200 0.85 24.37 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1371 HETATM 1025 O HOH A 152 12.130 21.587 3.044 0.78 24.35 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1372 HETATM 1026 O HOH A 153 15.684 38.922 -5.813 0.76 24.50 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1373 HETATM 1027 O HOH A 154 10.652 24.228 3.428 0.80 21.12 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1374 HETATM 1028 O HOH A 155 44.070 17.975 2.852 0.80 21.64 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1375 HETATM 1029 O HOH A 156 32.029 13.080 -8.110 0.85 20.63 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1376 HETATM 1030 O HOH A 157 36.425 19.613 15.174 0.56 23.44 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1377 HETATM 1031 O HOH A 158 37.941 30.505 -3.686 0.79 21.54 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1378 HETATM 1032 O HOH A 159 30.710 42.741 -6.289 0.72 22.79 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1379 HETATM 1033 O HOH A 160 23.922 44.367 -7.653 0.62 22.78 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1380 HETATM 1034 O HOH A 161 33.829 34.252 0.626 0.73 20.81 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1381 HETATM 1035 O HOH A 162 29.613 40.730 -9.602 0.78 22.12 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1382 HETATM 1036 O HOH A 163 23.563 7.995 4.406 0.58 22.93 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1383 HETATM 1037 O HOH A 164 31.511 42.362 -4.183 0.73 22.01 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1384 HETATM 1038 O HOH A 165 21.882 29.536 -15.013 0.81 22.04 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1385 HETATM 1039 O HOH A 166 37.763 20.913 9.782 0.86 21.57 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1386 HETATM 1040 O HOH A 167 42.338 17.481 5.165 0.65 22.17 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1387 HETATM 1041 O HOH A 168 23.344 39.739 -4.358 0.72 21.56 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1388 HETATM 1042 O HOH A 169 22.984 29.224 13.124 0.75 22.56 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1389 HETATM 1043 O HOH A 170 30.778 7.794 -3.514 0.65 21.58 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1390 HETATM 1044 O HOH A 171 42.965 14.657 4.991 0.63 23.91 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1391 HETATM 1045 O HOH A 172 36.927 17.948 -13.093 0.62 23.36 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1392 HETATM 1046 O HOH A 173 35.412 25.852 -11.575 0.58 23.42 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1393 HETATM 1047 O HOH A 174 37.428 32.540 -5.787 0.62 21.98 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1394 HETATM 1048 O HOH A 175 37.317 8.592 7.456 0.64 22.92 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1395 HETATM 1049 O HOH A 176 9.314 36.705 -11.546 0.69 23.77 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1396 HETATM 1050 O HOH A 177 39.972 23.760 -2.655 0.86 18.96 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1397 HETATM 1051 O HOH A 178 22.128 30.274 -0.543 0.76 18.78 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1398 HETATM 1052 O HOH A 179 22.244 15.813 10.000 0.68 19.66 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1399 HETATM 1053 O HOH A 180 40.729 9.223 0.292 0.64 20.15 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1400 HETATM 1054 O HOH A 181 12.500 15.267 4.097 0.56 20.12 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1401 HETATM 1055 O HOH A 182 20.372 28.618 -2.353 0.64 20.17 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1402 HETATM 1056 O HOH A 183 22.793 15.462 -6.673 0.63 20.60 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1403 HETATM 1057 O HOH A 184 23.138 31.809 15.121 0.55 20.90 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1404 HETATM 1058 O HOH A 185 22.671 38.691 8.245 0.48 21.16 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1405 HETATM 1059 O HOH A 186 33.966 33.112 6.837 0.59 19.45 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1406 HETATM 1060 O HOH A 187 19.572 25.423 -1.420 0.53 19.94 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1407 HETATM 1061 O HOH A 188 14.790 15.672 7.259 0.52 21.22 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1408 HETATM 1062 O HOH A 189 19.112 28.022 -14.647 0.49 19.83 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1409 HETATM 1063 O HOH A 190 17.302 39.059 -12.453 0.52 20.14 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1410 HETATM 1064 O HOH A 191 16.198 14.502 5.577 0.46 20.78 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1411 HETATM 1065 O HOH A 192 17.345 46.346 -7.080 0.50 18.13 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1412 HETATM 1066 O HOH A 193 14.992 31.300 -4.242 0.46 17.90 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1413 HETATM 1067 O HOH A 194 28.196 44.775 -3.148 0.44 18.15 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1414 HETATM 1068 O HOH A 195 29.479 13.863 -9.107 0.44 18.30 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1415 HETATM 1069 O HOH A 196 23.613 44.811 2.608 0.45 17.66 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1416 HETATM 1070 O HOH A 197 40.572 22.184 -6.358 0.42 18.06 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1417 HETATM 1071 O HOH A 198 12.475 31.860 -6.226 0.47 17.85 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1418 HETATM 1072 O HOH A 199 16.684 13.594 -5.832 0.31 18.51 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1419 HETATM 1073 O HOH A 200 27.534 38.059 -12.862 0.48 18.19 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1420 HETATM 1074 O HOH A 201 25.892 35.973 11.563 0.46 18.15 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1421 HETATM 1075 O HOH A 202 24.790 25.182 16.063 0.46 17.64 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1422 HETATM 1076 O HOH A 203 12.580 21.214 5.006 0.51 17.97 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1423 HETATM 1077 O HOH A 204 19.687 23.750 -4.851 0.37 18.08 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1424 HETATM 1078 O HOH A 205 27.098 35.956 -12.358 0.39 18.71 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1425 HETATM 1079 O HOH A 206 37.255 9.634 10.002 0.46 18.39 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1426 HETATM 1080 O HOH A 207 43.755 23.843 8.038 0.38 17.96 O
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1427 CONECT 48 981
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1428 CONECT 238 889
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1429 CONECT 513 630
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1430 CONECT 601 724
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1431 CONECT 630 513
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1432 CONECT 724 601
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1433 CONECT 889 238
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1434 CONECT 981 48
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1435 MASTER 290 0 0 8 2 0 0 6 1079 1 8 10
1a5960636405 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
chemteam
parents:
diff changeset
1436 END