Mercurial > repos > chemteam > tleap
diff test-data/receptor.prmtop @ 0:3de1359b86cc draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
| author | chemteam |
|---|---|
| date | Thu, 27 Jan 2022 17:17:54 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/receptor.prmtop Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,19148 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:29:33 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 3880 14 1964 1953 4477 2641 8324 6620 0 0 + 21445 240 1953 2641 6620 41 89 42 28 0 + 0 0 0 0 0 0 0 0 24 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG +HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG +C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C +O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB +HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA +HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 +HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12 +HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H +CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 +HD13CD2 HD21HD22HD23C O N H CA 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C O N CT H1 H1 CT HC HC CT HC HC CT +H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT +H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C +O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT +HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT +H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C +O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 OH HO +C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N +H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H +CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC +CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC +HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CC 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N H CT +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA +CA HA C O N H CT H1 CT HC HC HC C O N CT H1 H1 CT HC +HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC +HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C +O N H H C O N H CT H1 H1 C O N H CT H1 CT HC HC +CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT +H1 H1 SH HS C O N H CT H1 CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT +H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C +O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O2 +O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA +N2 H H N2 H H C O N H CT H1 CT HC HC CA CA HA CA HA +CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT H1 +H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT +H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S +CT H1 H1 H1 C O N H CT H1 CT HC HC C O N H H C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H +CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC +CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH HS C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC +HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 H1 C O +N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 +CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT +H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N H +CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT +HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC C O2 O2 C +O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H +CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT +H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT HC +HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H +CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC +HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC +C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT HC CT HC HC HC CT HC HC +CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC +HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT +H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N +H CT H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT +HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT +HC HC C O N H H C O N H CT H1 CT HC HC CC NB CR H5 +NA H CW H4 C O N H CT H1 CT HC HC CT HC HC C O N H +H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 +H H N2 H H C O N H CT H1 CT HC HC CT HC CT HC HC HC +CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 +CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC +CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT +HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC +CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT +HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC C O N H H C O N H +CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O +N H CT H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT +HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 +CT H1 H1 OH HO C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT H1 H1 SH HS C O N H CT +H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N +H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT 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