diff --git "a/datasets/splits/km-seq_test_sequence_40cluster.csv" "b/datasets/splits/km-seq_test_sequence_40cluster.csv" new file mode 100644--- /dev/null +++ "b/datasets/splits/km-seq_test_sequence_40cluster.csv" @@ -0,0 +1,174 @@ +,Unnamed: 0,Unnamed: 0.1,sequence,sequence_source,uniprot,substrate_smiles,value,temperature,ph,ec,taxonomy_id,log10_value,log10km_mean,group,pdbpath,sequence_40cluster,sequence_60cluster,sequence_80cluster,sequence_99cluster 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+698,29281,29804,MVDKAVSEFWQNIPAIANPFKPDALPEAYIPNAATDDERYYVPFTETVSSRPLWISPSQNKWCDILMAKEAGLVNRHYHPHEVFAYTLSGKWGYLEHEWTATRGDFVYETPGEGHTLVAFDHPEPMRAFFIVTGPLIWLDEEGNPDGYFDVHSYIAMCKAHYEKVGLGAQAIEKLFR,brenda,F7J5X4,O=C(CO)c1ccc(O)cc1,0.0016,25.0,7.0,1.13.11.41,36773.0,-2.7958800173440754,-2.7958800173440754,O=C(CO)c1ccc(O)cc1__MVDKAVSEFWQNIPAIANPFKPDALPEAYIPNAATDDERYYVPFTETVSSRPLWISPSQNKWCDILMAKEAGLVNRHYHPHEVFAYTLSGKWGYLEHEWTATRGDFVYETPGEGHTLVAFDHPEPMRAFFIVTGPLIWLDEEGNPDGYFDVHSYIAMCKAHYEKVGLGAQAIEKLFR,./data/raw/alphafold//AF-F7J5X4-F1-model_v4.pdb,1682,7058,8924,9179 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+998,10915,11071,MATLFIADLHLCVEEPAITAGFLRFLAGEARKADALYILGDLFEAWIGDDDPNPLHRKMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEKVLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQTLFLALPLFVRKRIAARMRANSKEANSSKSLAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQPAFRVVLGAWHTEGSMVKVTADDVELIHFPF,brenda,P43341,CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(O)C[C@H](O)CCCCCCCCCCC,0.0617,30.0,8.0,3.6.1.54,562.0,-1.2097148359667584,-1.2097148359667584,CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(O)C[C@H](O)CCCCCCCCCCC__MATLFIADLHLCVEEPAITAGFLRFLAGEARKADALYILGDLFEAWIGDDDPNPLHRKMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEKVLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQTLFLALPLFVRKRIAARMRANSKEANSSKSLAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQPAFRVVLGAWHTEGSMVKVTADDVELIHFPF,./data/raw/alphafold//AF-P43341-F1-model_v4.pdb,5397,3175,3916,4560 +1004,20349,20656,MLPVKNLFVLYTGGTIGMLETPRGLAPAGGFETRMRDHLRTLGDAPDLRWRFAELQPPLDSANMSQGNWLAMRDAIVAALDAGHDGVLLLHGTDTLAYSAAALSFLLLDLPVPVLLTGSMLPAGAPGSDAWDNLVGALRVLQAGHARGVQVYFNDALLHGARVSKLRSDAFDAFAELPRPRQAEHAPVPATLGYRQPRREVNLAVLPLYPGLRAAHLRGLLDSGVEALLLECYGSGTGPSDDEELLAALREAHARGVLLAAVSQCAYGAVEFGVYAAGSRLRDAGLVSAGGMTREAALGKLFGLLGAGLGRDDAQRWFALDLCGENAD,brenda,A0A0U3U5E8,N=C(O)C[C@H](N)C(=O)O,63.3,37.0,7.5,3.5.1.1,287.0,1.801403710017355,1.801403710017355,N=C(O)C[C@H](N)C(=O)O__MLPVKNLFVLYTGGTIGMLETPRGLAPAGGFETRMRDHLRTLGDAPDLRWRFAELQPPLDSANMSQGNWLAMRDAIVAALDAGHDGVLLLHGTDTLAYSAAALSFLLLDLPVPVLLTGSMLPAGAPGSDAWDNLVGALRVLQAGHARGVQVYFNDALLHGARVSKLRSDAFDAFAELPRPRQAEHAPVPATLGYRQPRREVNLAVLPLYPGLRAAHLRGLLDSGVEALLLECYGSGTGPSDDEELLAALREAHARGVLLAAVSQCAYGAVEFGVYAAGSRLRDAGLVSAGGMTREAALGKLFGLLGAGLGRDDAQRWFALDLCGENAD,./data/raw/alphafold//AF-A0A0U3U5E8-F1-model_v4.pdb,4209,5107,7013,7018 +1029,25004,25394,MPYLQPPRPHPHPHPTSRLSRASPPSPFPFFPAGTSRSGRLQPVPVSGHSASRVSKGKFAVAAVTLDDYLPMRSTEVKNRTSTDGIKSLRLITAVKTPYLPDGRFDLEAYDSLINTQINGGAEGVIVGGTTGEGHLMSWDEHIMLIGHTVNCFGANIKVIGNTGSNSTREAVHATEQGFAVGMHAALHVNPYYGKTSTEGLISHFKEVLPMGPTIIYNVPSRTSQDIPPPVIEALSSYSNMAGVKECVGHERVKCYTDKGISIWSGNDDECHDSRWKYGATGVISVASNLVPGLMHSLMFEGENAALNEKLLPLMKWLFCEPNPIGLNTALAQLGVVRPVFRLPYTPLPLEKRVEFVRIVEAIGRENFVGQKESRVLDDDDFVLISRY,brenda,P24846,N[C@@H](CC=O)C(=O)O,0.07,30.0,8.0,4.3.3.7,4565.0,-1.154901959985743,-1.154901959985743,N[C@@H](CC=O)C(=O)O__MPYLQPPRPHPHPHPTSRLSRASPPSPFPFFPAGTSRSGRLQPVPVSGHSASRVSKGKFAVAAVTLDDYLPMRSTEVKNRTSTDGIKSLRLITAVKTPYLPDGRFDLEAYDSLINTQINGGAEGVIVGGTTGEGHLMSWDEHIMLIGHTVNCFGANIKVIGNTGSNSTREAVHATEQGFAVGMHAALHVNPYYGKTSTEGLISHFKEVLPMGPTIIYNVPSRTSQDIPPPVIEALSSYSNMAGVKECVGHERVKCYTDKGISIWSGNDDECHDSRWKYGATGVISVASNLVPGLMHSLMFEGENAALNEKLLPLMKWLFCEPNPIGLNTALAQLGVVRPVFRLPYTPLPLEKRVEFVRIVEAIGRENFVGQKESRVLDDDDFVLISRY,./data/raw/alphafold//AF-P24846-F1-model_v4.pdb,1017,6119,7911,10468 +1091,24966,25356,MYNPRCKDLDRDYFPSYHTTRFQDQPEPNLAVLEHFVRVTKQHGRELTEKQGITVDHLRYGEGRQLVDVFYSEKTTNQAPLFVFVHGGYWQEMDMSMSCSIVGPLVRRGYRVAVMDYNLCPQVTLEQLMTQFTHFLNWIFDYTEMTKVSSLTFAGHSAGAHLLAQILMRPNVITAQRSKMVWALIFLCGVYDLRELSNLESVNPKNILGLNERNIESVSPMLWEYTDVTVWNSTKIYVVAAEHDSTTFIEQSRHYADVLRKKGYKASFTLFKGYDHFDIIEETAIDDSDVSRFLRNIEIE,brenda,Q9VMC9,N[C@@H](CC(=O)c1ccccc1N=CO)C(=O)O,0.32,22.0,7.4,3.5.1.9,7227.0,-0.494850021680094,-0.494850021680094,N[C@@H](CC(=O)c1ccccc1N=CO)C(=O)O__MYNPRCKDLDRDYFPSYHTTRFQDQPEPNLAVLEHFVRVTKQHGRELTEKQGITVDHLRYGEGRQLVDVFYSEKTTNQAPLFVFVHGGYWQEMDMSMSCSIVGPLVRRGYRVAVMDYNLCPQVTLEQLMTQFTHFLNWIFDYTEMTKVSSLTFAGHSAGAHLLAQILMRPNVITAQRSKMVWALIFLCGVYDLRELSNLESVNPKNILGLNERNIESVSPMLWEYTDVTVWNSTKIYVVAAEHDSTTFIEQSRHYADVLRKKGYKASFTLFKGYDHFDIIEETAIDDSDVSRFLRNIEIE,./data/raw/alphafold//AF-Q9VMC9-F1-model_v4.pdb,1014,6115,7906,10461 +1123,27574,28053,MYILVWKEGQQIRTFQDLEECGQFQTASNITDGQIFSINVTPTMSKGGETGETQLRRLMYLSASTEPEKCNAEYLADMAHVATLRNKQIGVSGFLLYSSPFFFQVIEGTDEDLDFLFAKISADPRHERCIVLANGPCTGRMYGEWHMKDSHIDNITKHPAIKTILFQIARSFSSMWSYLPKNAANMLLLGKNPNKQAPEPMSVVVTFIYLVEFSSILAHPGLTEQCADILAAFVDACVRNVEGTGGQVAKFITGICMAYWPINRAEDALVGLQQLSEDLAELRSQQPPGSALSLIYSRCGVHYGRALLCNAGFRKADFTLLGDCINTASRITSLSVKLKVPLLLSFEVRCLLGDEMREELESSGLHKVKGRDKPVQVYQFNAPELDSAMVRAKIEQFNPGRYRALCPVKPYESLHPAQRPPIFDDTPRENQPKLSQVQRRDSLVDRLSLIAKLAFPSSMMAGGEGQLITLTYISQAAHPMSRLDLASIQRIAFARNESSNITGSLLYVSGLFVQTLEGPKGAVVSLYLKIRQDKRHKDVVAVFMAPIDERVYGSPLDMTSATEEMLATFPPLQDVLSQLAKSFISLETYVPSTVVRYLTAGNNPRNLQPVSVEVVMLATDICSFTPLSEKCSLTEVWTICNTFIDACTSAICNEGGEVIKLIGDCVTAYFPPTGADNAVHACQEIVSFCAQLRDAFHDVLDCRSVVACGVGLDFGQVIMAQCGSLGMTEFVVAGEVSARVMEVEALTREAGRAIVITEPVADRLSPKLRDTGIVPCQEGVDGVPCYGILGPEWELDVATIKKNIYGFHDARALAAMKKVDDGTNAPGRGAPAGGIPSSPKVRPPGRTNSVSSYTPDPNEALDPRMAESVFLDMCHQRGDTANNSIAVKLRQAANDDRLDLGRMLQGPHELMPVMQAIKHLTNLRMLNMSDNFVDDNNVGELVESCIPMRSLQVLDLSNNPGLTKVIALKRLIKHNTQVREILLNGTRIAPTEQRKLQSSMNVNRLCASTDLKGSHKYEH,sabio,Q8S9F2,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,0.0005,27.0,7.5,4.6.1.1,3039.0,-3.3010299956639813,-3.3010299956639813,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O__MYILVWKEGQQIRTFQDLEECGQFQTASNITDGQIFSINVTPTMSKGGETGETQLRRLMYLSASTEPEKCNAEYLADMAHVATLRNKQIGVSGFLLYSSPFFFQVIEGTDEDLDFLFAKISADPRHERCIVLANGPCTGRMYGEWHMKDSHIDNITKHPAIKTILFQIARSFSSMWSYLPKNAANMLLLGKNPNKQAPEPMSVVVTFIYLVEFSSILAHPGLTEQCADILAAFVDACVRNVEGTGGQVAKFITGICMAYWPINRAEDALVGLQQLSEDLAELRSQQPPGSALSLIYSRCGVHYGRALLCNAGFRKADFTLLGDCINTASRITSLSVKLKVPLLLSFEVRCLLGDEMREELESSGLHKVKGRDKPVQVYQFNAPELDSAMVRAKIEQFNPGRYRALCPVKPYESLHPAQRPPIFDDTPRENQPKLSQVQRRDSLVDRLSLIAKLAFPSSMMAGGEGQLITLTYISQAAHPMSRLDLASIQRIAFARNESSNITGSLLYVSGLFVQTLEGPKGAVVSLYLKIRQDKRHKDVVAVFMAPIDERVYGSPLDMTSATEEMLATFPPLQDVLSQLAKSFISLETYVPSTVVRYLTAGNNPRNLQPVSVEVVMLATDICSFTPLSEKCSLTEVWTICNTFIDACTSAICNEGGEVIKLIGDCVTAYFPPTGADNAVHACQEIVSFCAQLRDAFHDVLDCRSVVACGVGLDFGQVIMAQCGSLGMTEFVVAGEVSARVMEVEALTREAGRAIVITEPVADRLSPKLRDTGIVPCQEGVDGVPCYGILGPEWELDVATIKKNIYGFHDARALAAMKKVDDGTNAPGRGAPAGGIPSSPKVRPPGRTNSVSSYTPDPNEALDPRMAESVFLDMCHQRGDTANNSIAVKLRQAANDDRLDLGRMLQGPHELMPVMQAIKHLTNLRMLNMSDNFVDDNNVGELVESCIPMRSLQVLDLSNNPGLTKVIALKRLIKHNTQVREILLNGTRIAPTEQRKLQSSMNVNRLCASTDLKGSHKYEH,./data/raw/alphafold//AF-Q8S9F2-F1-model_v4.pdb,1383,6631,6151,11870 +1159,1584,1620,MARLFTLSESKYYLMALDAGTGSIRAVIFDLEGNQIAVGQAEWRHLAVPDVPGSMEFDLNKNWQLACECMRQALHNAGIAPEYIAAVSACSMREGIVLYNNEGAPIWACANVDARAAREVSELKELHNNTFENEVYRATGQTLALSAIPRLLWLAHHRSDIYRQASTITMISDWLAYMLSGELAVDPSNAGTTGLLDLTTRDWKPALLDMAGLRADILSPVKETGTLLGVVSSQAAELCGLKAGTPVVVGGGDVQLGCLGLGVVRPAQTAVLGGTFWQQVVNLAAPVTDPEMNVRVNPHVIPGMVQAESISFFTGLTMRWFRDAFCAEEKLIAERLGIDTYTLLEEMASRVPPGSWGVMPIFSDRMRFKTWYHAAPSFINLSIDPDKCNKATLFRALEENAAIVSACNLQQIADFSNIHPSSLVFAGGGSKGKLWSQILADVSGLPVNIPVVKEATALGCAIAAGVGAGIFSSMAETGERLVRWERTHTPDPEKHELYQDSRDKWQAVYQDQLGLVDHGLTTSLWKAPGL,brenda,P77432,CC(=O)C(=O)[C@@H](O)CO,0.058,30.0,7.5,2.7.1.189,562.0,-1.2365720064370629,-1.2365720064370629,CC(=O)C(=O)[C@@H](O)CO__MARLFTLSESKYYLMALDAGTGSIRAVIFDLEGNQIAVGQAEWRHLAVPDVPGSMEFDLNKNWQLACECMRQALHNAGIAPEYIAAVSACSMREGIVLYNNEGAPIWACANVDARAAREVSELKELHNNTFENEVYRATGQTLALSAIPRLLWLAHHRSDIYRQASTITMISDWLAYMLSGELAVDPSNAGTTGLLDLTTRDWKPALLDMAGLRADILSPVKETGTLLGVVSSQAAELCGLKAGTPVVVGGGDVQLGCLGLGVVRPAQTAVLGGTFWQQVVNLAAPVTDPEMNVRVNPHVIPGMVQAESISFFTGLTMRWFRDAFCAEEKLIAERLGIDTYTLLEEMASRVPPGSWGVMPIFSDRMRFKTWYHAAPSFINLSIDPDKCNKATLFRALEENAAIVSACNLQQIADFSNIHPSSLVFAGGGSKGKLWSQILADVSGLPVNIPVVKEATALGCAIAAGVGAGIFSSMAETGERLVRWERTHTPDPEKHELYQDSRDKWQAVYQDQLGLVDHGLTTSLWKAPGL,./data/raw/alphafold//AF-P77432-F1-model_v4.pdb,3394,837,1003,1229 +1168,151,157,MAWPGPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGEELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGSGGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKLEEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLELVRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKAS,sabio,Q8GBB2,*C1OC(COP(=O)(O)OC2C(COP(=O)(O)OC3C(CO)OC(*)C3O)OC(*)C2O)C(O)C1O,0.0027,60.0,8.0,2.1.1.220,274.0,-2.5686362358410126,-2.5686362358410126,*C1OC(COP(=O)(O)OC2C(COP(=O)(O)OC3C(CO)OC(*)C3O)OC(*)C2O)C(O)C1O__MAWPGPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGEELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGSGGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKLEEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLELVRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKAS,./data/raw/alphafold//AF-Q8GBB2-F1-model_v4.pdb,2922,103,111,125 +1237,34118,34717,MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTDANKNKGITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKKATNE,sabio,P00004,O=NO,1.42,37.0,7.0,-.-.-.-,9796.0,0.1522883443830564,0.2829130432533325,O=NO__MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTDANKNKGITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKKATNE,./data/raw/alphafold//AF-P00004-F1-model_v4.pdb,2117,5632,4417,10130 +1258,32984,33572,MGRENILKYQLEHDHESDLVTEKDQSLLLDNNNNLNGMNNTIKTHPVRVSSGNHNNFPFTLSSESTLQDFLNNNKFFVDSIKHNHGNQIFDLNGQGQSPHTLWIGCSDSRAGDQCLATLPGEIFVHRNIANIVNANDISSQGVIQFAIDVLKVKKIIVCGHTDCGGIWASLSKKKIGGVLDLWLNPVRHIRAANLKLLEEYNQDPKLKAKKLAELNVISSVTALKRHPSASVALKKNEIEVWGMLYDVATGYLSQVEIPQDEFEDLFHVHDEHDEEEYNPH,sabio,Q5AJ71,O=C=O,8.2,25.0,,4.2.1.1,5476.0,0.9138138523837168,0.9138138523837168,O=C=O__MGRENILKYQLEHDHESDLVTEKDQSLLLDNNNNLNGMNNTIKTHPVRVSSGNHNNFPFTLSSESTLQDFLNNNKFFVDSIKHNHGNQIFDLNGQGQSPHTLWIGCSDSRAGDQCLATLPGEIFVHRNIANIVNANDISSQGVIQFAIDVLKVKKIIVCGHTDCGGIWASLSKKKIGGVLDLWLNPVRHIRAANLKLLEEYNQDPKLKAKKLAELNVISSVTALKRHPSASVALKKNEIEVWGMLYDVATGYLSQVEIPQDEFEDLFHVHDEHDEEEYNPH,./data/raw/alphafold//AF-Q5AJ71-F1-model_v4.pdb,2062,7607,6297,9989 +1269,35712,36337,MHAFTRRLSGVVAATATLVFTAAAAVPPADASALAAPPEVLPRAETAALFDDDAGGNANADDPAIWRNSADPDASLVVATAKEGGLRVYDLDARQVQSVPAPEAPGADDAPGRFNNVDLVHGMSLGTGATDLAVVSDRGSDKLRVYRVDGDRPHAPLTDVTDPSAPWIFSGSQDEVNEESTAYGLATYTDSVTGRSYALVSQNATTHIALLELTATREGTVNYRQVRTLDLPATFTMPDGTKWSPCGEPGEGPQVEGMAVDPETGTLFAGQEDVGIWRLRADLRGRPVLQDKVREYGVPATYDEASDECVAGADPGFGGARVSADVEGLTLLEQEDGDGYLLTSGQGDDTFVAYDRERSDDYEYEGRFRVGAASEALDGSEECDGADVLAEPLGSRYPNGLLVVQDGHMAPEDGDREATGFKFVDLADVLEALDD,brenda,A0A0F7VP60,O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,1.073,65.0,7.0,3.1.3.8,1931.0,0.030599721965951,0.030599721965951,O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O__MHAFTRRLSGVVAATATLVFTAAAAVPPADASALAAPPEVLPRAETAALFDDDAGGNANADDPAIWRNSADPDASLVVATAKEGGLRVYDLDARQVQSVPAPEAPGADDAPGRFNNVDLVHGMSLGTGATDLAVVSDRGSDKLRVYRVDGDRPHAPLTDVTDPSAPWIFSGSQDEVNEESTAYGLATYTDSVTGRSYALVSQNATTHIALLELTATREGTVNYRQVRTLDLPATFTMPDGTKWSPCGEPGEGPQVEGMAVDPETGTLFAGQEDVGIWRLRADLRGRPVLQDKVREYGVPATYDEASDECVAGADPGFGGARVSADVEGLTLLEQEDGDGYLLTSGQGDDTFVAYDRERSDDYEYEGRFRVGAASEALDGSEECDGADVLAEPLGSRYPNGLLVVQDGHMAPEDGDREATGFKFVDLADVLEALDD,./data/raw/alphafold//AF-A0A0F7VP60-F1-model_v4.pdb,2331,7901,9723,10881 +1270,10445,10600,MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAPSAVLA,sabio,P0A725,CCCCCCCCCCCC(O)CC(=O)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C1NC(C)=O,0.0021,30.0,5.5,3.5.1.108,562.0,-2.677780705266081,-2.9498147274412188,CCCCCCCCCCCC(O)CC(=O)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C1NC(C)=O__MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAPSAVLA,./data/raw/alphafold//AF-P0A725-F1-model_v4.pdb,5442,3100,3831,4450 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+1292,19187,19463,MANTKGLKTGNEKDLWVYVEHYKGEPVHVVYELLGECRKLADKCNQKLAAVLITDDAKDVPSKLIARGADLVYVCQDPAFKYYSTDEYTNAFCEMIDEYQPSSVFIGATNDGRDLGPRIAARVNTGLCADCTILDAEEDGLIEWTRPAAGGNIMATILCKEHRPQMGTVRPKTFKAMEPDASRTGEVINYTLKNHVDDRVTCIRREEVVSEGEMAIDDAPFVCSGGRGMKAKENFSLLYDLAHALGGAVGGSRAAVDEGFIEHPRQVGQSGKTVTPKIYFACGISGSVQHKAGMSKSDTIVCINKDPDAPMFEISKYGIVGDALKILPLLTAKIKAFKES,brenda,D2RIQ3,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,0.145,37.0,7.5,1.3.8.1,1496.0,-0.8386319977650252,-0.8386319977650252,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1__MANTKGLKTGNEKDLWVYVEHYKGEPVHVVYELLGECRKLADKCNQKLAAVLITDDAKDVPSKLIARGADLVYVCQDPAFKYYSTDEYTNAFCEMIDEYQPSSVFIGATNDGRDLGPRIAARVNTGLCADCTILDAEEDGLIEWTRPAAGGNIMATILCKEHRPQMGTVRPKTFKAMEPDASRTGEVINYTLKNHVDDRVTCIRREEVVSEGEMAIDDAPFVCSGGRGMKAKENFSLLYDLAHALGGAVGGSRAAVDEGFIEHPRQVGQSGKTVTPKIYFACGISGSVQHKAGMSKSDTIVCINKDPDAPMFEISKYGIVGDALKILPLLTAKIKAFKES,./data/raw/alphafold//AF-D2RIQ3-F1-model_v4.pdb,4025,4822,6661,6620 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+2833,20504,20813,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,brenda,Q57425,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,0.14,37.0,7.5,2.7.1.22,727.0,-0.8538719643217619,-0.8538719643217619,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1__MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,./data/raw/alphafold//AF-Q57425-F1-model_v4.pdb,4253,5170,7081,7093 +2834,36108,36736,MKRNGSRNCLNRRSRFGSRERDWLREDVKRGCVYLYGADTTTATTTTTTSSSSSSSSSSSDLHLVLCTVETPASEICAGEGRESLYLQLHGDLVRRLEPTERPLQIVYDYLSRLGFDDPVRIQEEATNPDLGCMIRFYGEKPCHMDRLDRILLSGIYNVRKGKTQLHKWAERLVVLCGTCLIVSSVKDCQTGKMHILPLVGGKIEEVKRRQYSLAFSSAGAQAQTYHVSFETLAEYQRWQRQASKVVSQRISTVDLSCYSLEEVPEHLFYSQDITYLNLRHNFMQLERPGGLDTLYKFSQLKGLNLSHNKLGLFPILLCEISTLTELNLSCNGFHDLPSQIGNLLNLQTLCLDGNFLTTLPEELGNLQQLSSLGISFNNFSQIPEVYEKLTMLDRVVMAGNCLEVLNLGVLNRMNHIKHVDLRMNHLKTMVIENLEGNKHITHVDLRDNRLTDLDLSSLCSLEQLHCGRNQLRELTLSGFSLRTLYASSNRLTAVNVYPVPSLLTFLDLSRNLLECVPDWACEAKKIEVLDVSYNLLTEVPVRILSSLSLRKLMLGHNHVQNLPTLVEHIPLEVLDLQHNALTRLPDTLFSKALNLRYLNASANSLESLPSACTGEESLSMLQLLYLTNNLLTDQCIPVLVGHLHLRILHLANNQLQTFPASKLNKLEQLEELNLSGNKLKTIPTTIANCKRLHTLVAHSNNISIFPEILQLPQIQFVDLSCNDLTEILIPEALPATLQDLDLTGNTNLVLEHKTLDIFSHITTLKIDQKPLPTTDSTVTSTFWSHGLAEMAGQRNKLCVSALAMDSFAEGVGAVYGMFDGDRNEELPRLLQCTMADVLLEEVQQSTNDTVFMANTFLVSHRKLGMAGQKLGSSALLCYIRPDTADPASSFSLTVANVGTCQAVLCRGGKPVPLSKVFSLEQDPEEAQRVKDQKAIITEDNKVNGVTCCTRMLGCTYLYPWILPKPHISSTPLTIQDELLILGNKALWEHLSYTEAVNAVRHVQDPLAAAKKLCTLAQSYGCQDNVGAMVVYLNIGEEGCTCEMNGLTLPGPVGFASTTTIKDAPKPATPSSSSGIASEFSSEMSTSEVSSEVGSTASDEHNAGGLDTALLPRPERRCSLHPTPTSGLFQRQPSSATFSSNQSDNGLDSDDDQPVEGVITNGSKVEVEVDIHCCRGRDLENSPPLIESSPTLCSEEHARGSCFGIRRQNSVNSGMLLPMSKDRMELQKSPSTSCLYGKKLSNGSIVPLEDSLNLIEVATEVPKRKTGYFAAPTQMEPEDQFVVPHDLEEEVKEQMKQHQDSRLEPEPHEEDRTEPPEEFDTAL,sabio,Q6ZVD8,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,1.2,25.0,7.5,3.1.3.16,9606.0,0.0791812460476248,0.1672268755754654,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1__MKRNGSRNCLNRRSRFGSRERDWLREDVKRGCVYLYGADTTTATTTTTTSSSSSSSSSSSDLHLVLCTVETPASEICAGEGRESLYLQLHGDLVRRLEPTERPLQIVYDYLSRLGFDDPVRIQEEATNPDLGCMIRFYGEKPCHMDRLDRILLSGIYNVRKGKTQLHKWAERLVVLCGTCLIVSSVKDCQTGKMHILPLVGGKIEEVKRRQYSLAFSSAGAQAQTYHVSFETLAEYQRWQRQASKVVSQRISTVDLSCYSLEEVPEHLFYSQDITYLNLRHNFMQLERPGGLDTLYKFSQLKGLNLSHNKLGLFPILLCEISTLTELNLSCNGFHDLPSQIGNLLNLQTLCLDGNFLTTLPEELGNLQQLSSLGISFNNFSQIPEVYEKLTMLDRVVMAGNCLEVLNLGVLNRMNHIKHVDLRMNHLKTMVIENLEGNKHITHVDLRDNRLTDLDLSSLCSLEQLHCGRNQLRELTLSGFSLRTLYASSNRLTAVNVYPVPSLLTFLDLSRNLLECVPDWACEAKKIEVLDVSYNLLTEVPVRILSSLSLRKLMLGHNHVQNLPTLVEHIPLEVLDLQHNALTRLPDTLFSKALNLRYLNASANSLESLPSACTGEESLSMLQLLYLTNNLLTDQCIPVLVGHLHLRILHLANNQLQTFPASKLNKLEQLEELNLSGNKLKTIPTTIANCKRLHTLVAHSNNISIFPEILQLPQIQFVDLSCNDLTEILIPEALPATLQDLDLTGNTNLVLEHKTLDIFSHITTLKIDQKPLPTTDSTVTSTFWSHGLAEMAGQRNKLCVSALAMDSFAEGVGAVYGMFDGDRNEELPRLLQCTMADVLLEEVQQSTNDTVFMANTFLVSHRKLGMAGQKLGSSALLCYIRPDTADPASSFSLTVANVGTCQAVLCRGGKPVPLSKVFSLEQDPEEAQRVKDQKAIITEDNKVNGVTCCTRMLGCTYLYPWILPKPHISSTPLTIQDELLILGNKALWEHLSYTEAVNAVRHVQDPLAAAKKLCTLAQSYGCQDNVGAMVVYLNIGEEGCTCEMNGLTLPGPVGFASTTTIKDAPKPATPSSSSGIASEFSSEMSTSEVSSEVGSTASDEHNAGGLDTALLPRPERRCSLHPTPTSGLFQRQPSSATFSSNQSDNGLDSDDDQPVEGVITNGSKVEVEVDIHCCRGRDLENSPPLIESSPTLCSEEHARGSCFGIRRQNSVNSGMLLPMSKDRMELQKSPSTSCLYGKKLSNGSIVPLEDSLNLIEVATEVPKRKTGYFAAPTQMEPEDQFVVPHDLEEEVKEQMKQHQDSRLEPEPHEEDRTEPPEEFDTAL,./data/raw/alphafold//AF-Q6ZVD8-F1-model_v4.pdb,2395,7984,9825,10995 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+2875,16899,17143,MAWPGPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGEELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGSGGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKLEEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLELVRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKAS,sabio,Q8GBB2,C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,0.0021,60.0,8.0,2.1.1.220,274.0,-2.677780705266081,-2.677780705266081,C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O__MAWPGPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGEELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGSGGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKLEEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLELVRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKAS,./data/raw/alphafold//AF-Q8GBB2-F1-model_v4.pdb,2922,103,111,125 +2924,21781,22119,MKRVLDETLESSPIIKRGEYNYFIHPIADGVPLFTSDLLRDVATRTIKKIDTNIDKIVTAEAMGIPIATAISMSTDIPYVVMRKRQYFLEGEVPVHQETGYSKGELYLNGVQKGDRVTIVDDVLSTGGTLIAVIRALERAGAEIVDIVCVIERGDGKAKVKEVTGYDVQTLVKIEVTENGVVILESK,uniprot_search,A0A8J7USK9,N=c1nc(O)c2nc[nH]c2[nH]1,0.2,37.0,9.0,2.4.2.8,2188.0,-0.6989700043360187,-0.6989700043360187,N=c1nc(O)c2nc[nH]c2[nH]1__MKRVLDETLESSPIIKRGEYNYFIHPIADGVPLFTSDLLRDVATRTIKKIDTNIDKIVTAEAMGIPIATAISMSTDIPYVVMRKRQYFLEGEVPVHQETGYSKGELYLNGVQKGDRVTIVDDVLSTGGTLIAVIRALERAGAEIVDIVCVIERGDGKAKVKEVTGYDVQTLVKIEVTENGVVILESK,./data/raw/esmfold//ESMFold-A0A8J7USK9-v1.pdb,4467,5516,5958,7585 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