diff --git a/.gitattributes b/.gitattributes index a926c946b82bb1eed40e004b1f08e1de328813a3..42b0fbdb1567b33cca6c19dd546b930883ab9dd3 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1,3 +1,4 @@ weight/**/*.npz filter=lfs diff=lfs merge=lfs -text weight/**/*.tar filter=lfs diff=lfs merge=lfs -text scripts/paper_resources/extras/top1_benchmark_1_2_pdbs.zip filter=lfs diff=lfs merge=lfs -text +scripts/paper_resources/figures/data/benchmark3/pairs_validation.json filter=lfs diff=lfs merge=lfs -text diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7EGF.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7EGF.json new file mode 100644 index 0000000000000000000000000000000000000000..4b2369cfd7dfc4a695ea026b77d4efb405910960 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7EGF.json @@ -0,0 +1,92 @@ +{ + "cF": { + "name": "cF", + "chain_names": [ + "c" + ], + "start_res": 1, + "end_res": 929, + "sequence": "MCESYSRSLLRVSVAQICQALGWDSVQLSACHLLTDVLQRYLQQLGRGCHRYSELYGRTDPILDDVGEAFQLMGVSLHELEDYIHNIEPVTFPHQIPSFPVSKNNVLQFPQPGSKDAEERKEYIPDYLPPIVSSQEEEEEEQVPTDGGTSAEAMQVPLEEDDELEEEEIINDENFLGKRPLDSPEAEELPAMKRPRLLSTKGDTLDVVLLEAREPLSSINTQKIPPMLSPVHVQDSTDLAPPSPEPPMLAPVAKSQMPTAKPLETKSFTPKTKTKTSSPGQKTKSPKTAQSPAMVGSPIRSPKTVSKEKKSPGRSKSPKSPKSPKVTTHIPQTPVRPETPNRTPSATLSEKISKETIQVKQIQTPPDAGKLNSENQPKKAVVADKTIEASIDAVIARACAEREPDPFEFSSGSESEGDIFTSPKRISGPECTTPKASTSANNFTKSGSTPLPLSGGTSSSDNSWTMDASIDEVVRKAKLGTPSNMPPNFPYISSPSVSPPTPEPLHKVYEEKTKLPSSVEVKKKLKKELKTKMKKKEKQRDREREKDKNKDKSKEKDKVKEKEKDKETGRETKYPWKEFLKEEEADPYKFKIKEFEDVDPKVKLKDGLVRKEKEKHKDKKKDREKGKKDKDKREKEKVKDKGREDKMKAPAPPLVLPPKELALPLFSPATASRVPAMLPSLLPVLPEKLFEEKEKVKEKEKKKDKKEKKKKKEKEKEKKEKEREKEKREREKREKEKEKHKHEKIKVEPVALAPSPVIPRLTLRVGAGQDKIVISKVVPAPEAKPAPSQNRPKTPPPAPAPAPGPMLVSPAPVPLPLLAQAAAGPALLPSPGPAASGASAKAPVRSVVTETVSTYVIRDEWGNQIWICPGCNKPDDGSPMIGCDDCDDWYHWPCVGIMTAPPEEMQWFCPKCANKKKDKKHKKRKHRAH" + }, + "jF": { + "name": "jF", + "chain_names": [ + "j" + ], + "start_res": 1, + "end_res": 218, + "sequence": "MSCSGSGADPEAAPASAASAPGPAPPVSAPAALPSSTAAENKASPAGTAGGPGAGAAAGGTGPLAARAGEPAERRGAAPVSAGGAAPPEGAISNGVYVLPSAANGDVKPVVSSTPLVDFLMQLEDYTPTIPDAVTGYYLNRAGFEASDPRIIRLISLAAQKFISDIANDALQHCKMKGTASGSSRSKSKDRKYTLTMEDLTPALSEYGINVKKPHYFT" + }, + "iF": { + "name": "iF", + "chain_names": [ + "i" + ], + "start_res": 1, + "end_res": 264, + "sequence": "MESGKTASPKSMPKDAQMMAQILKDMGITEYEPRVINQMLEFAFRYVTTILDDAKIYSSHAKKATVDADDVRLAIQCRADQSFTSPPPRDFLLDIARQRNQTPLPLIKPYSGPRLPPDRYCLTAPNYRLKSLQKKASTSAGRITVPRLSVGSVTSRPSTPTLGTPTPQTMSVSTKVGTPMSLTGQRFTVQMPTSQSPAVKASIPATSAVQNVLINPSLIGSKNILITTNMMSSQNTANESSNALKRKREDDDDDDDDDDDYDNL" + }, + "eF": { + "name": "eF", + "chain_names": [ + "e" + ], + "start_res": 1, + "end_res": 800, + "sequence": "MAALAEEQTEVAVKLEPEGPPTLLPPQAGDGAGEGSGGTTNNGPNGGGGNVAASSSTGGDGGTPKPTVAVSAAAPAGAAPVPAAAPDAGAPHDRQTLLAVLQFLRQSKLREAEEALRREAGLLEEAVAGSGAPGEVDSAGAEVTSALLSRVTASAPGPAAPDPPGTGASGATVVSGSASGPAAPGKVGSVAVEDQPDVSAVLSAYNQQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKSKVFFGLLKEPEIEVPLDDEDEEGENEEGKPKKKKPKKDSIGSKSKKQDPNAPPQNRIPLPELKDSDKLDKIMNMKETTKRVRLGPDCLPSICFYTFLNAYQGLTAVDVTDDSSLIAGGFADSTVRVWSVTPKKLRSVKQASDLSLIDKESDDVLERIMDEKTASELKILYGHSGPVYGASFSPDRNYLLSSSEDGTVRLWSLQTFTCLVGYKGHNYPVWDTQFSPYGYYFVSGGHDRVARLWATDHYQPLRIFAGHLADVNCTRFHPNSNYVATGSADRTVRLWDVLNGNCVRIFTGHKGPIHSLTFSPNGRFLATGATDGRVLLWDIGHGLMVGELKGHTDTVCSLRFSRDGEILASGSMDNTVRLWDAIKAFEDLETDDFTTATGHINLPENSQELLLGTYMTKSTPVVHLHFTRRNLVLAAGAYSPQ" + }, + "fF": { + "name": "fF", + "chain_names": [ + "f" + ], + "start_res": 1, + "end_res": 677, + "sequence": "MAEEKKLKLSNTVLPSESMKVVAESMGIAQIQEETCQLLTDEVSYRIKEIAQDALKFMHMGKRQKLTTSDIDYALKLKNVEPLYGFHAQEFIPFRFASGGGRELYFYEEKEVDLSDIINTPLPRVPLDVCLKAHWLSIEGCQPAIPENPPPAPKEQQKAEATEPLKSAKPGQEEDGPLKGKGQGATTADGKGKEKKAPPLLEGAPLRLKPRSIHELSVEQQLYYKEITEACVGSCEAKRAEALQSIATDPGLYQMLPRFSTFISEGVRVNVVQNNLALLIYLMRMVKALMDNPTLYLEKYVHELIPAVMTCIVSRQLCLRPDVDNHWALRDFAARLVAQICKHFSTTTNNIQSRITKTFTKSWVDEKTPWTTRYGSIAGLAELGHDVIKTLILPRLQQEGERIRSVLDGPVLSNIDRIGADHVQSLLLKHCAPVLAKLRPPPDNQDAYRAEFGSLGPLLCSQVVKARAQAALQAQQVNRTTLTITQPRPTLTLSQAPQPGPRTPGLLKVPGSIALPVQTLVSARAAAPPQPSPPPTKFIVMSSSSSAPSTQQVLSLSTSAPGSGSTTTSPVTTTVPSVQPIVKLVSTATTAPPSTAPSGPGSVQKYIVVSLPPTGEGKGGPTSHPSPVPPPASSPSPLSGSALCGGKQEAGDSPPPAPGTPKANGSQPNSGSPQPAP" + }, + "dF": { + "name": "dF", + "chain_names": [ + "d" + ], + "start_res": 1, + "end_res": 1085, + "sequence": "MAAGSDLLDEVFFNSEVDEKVVSDLVGSLESQLAASAAHHHHLAPRTPEVRAAAAGALGNHVVSGSPAGAAGAGPAAPAEGAPGAAPEPPPAGRARPGGGGPQRPGPPSPRRPLVPAGPAPPAAKLRPPPEGSAGSCAPVPAAAAVAAGPEPAPAGPAKPAGPAALAARAGPGPGPGPGPGPGPGPGKPAGPGAAQTLNGSAALLNSHHAAAPAVSLVNNGPAALLPLPKPAAPGTVIQTPPFVGAAAPPAPAAPSPPAAPAPAAPAAAPPPPPPAPATLARPPGHPAGPPTAAPAVPPPAAAQNGGSAGAAPAPAPAAGGPAGVSGQPGPGAAAAAPAPGVKAESPKRVVQAAPPAAQTLAASGPASTAASMVIGPTMQGALPSPAAVPPPAPGTPTGLPKGAAGAVTQSLSRTPTATTSGIRATLTPTVLAPRLPQPPQNPTNIQNFQLPPGMVLVRSENGQLLMIPQQALAQMQAQAHAQPQTTMAPRPATPTSAPPVQISTVQAPGTPIIARQVTPTTIIKQVSQAQTTVQPSATLQRSPGVQPQLVLGGAAQTASLGTATAVQTGTPQRTVPGATTTSSAATETMENVKKCKNFLSTLIKLASSGKQSTETAANVKELVQNLLDGKIEAEDFTSRLYRELNSSPQPYLVPFLKRSLPALRQLTPDSAAFIQQSQQQPPPPTSQATTALTAVVLSSSVQRTAGKTAATVTSALQPPVLSLTQPTQVGVGKQGQPTPLVIQQPPKPGALIRPPQVTLTQTPMVALRQPHNRIMLTTPQQIQLNPLQPVPVVKPAVLPGTKALSAVSAQAAAAQKNKLKEPGGGSFRDDDDINDVASMAGVNLSEESARILATNSELVGTLTRSCKDETFLLQAPLQRRILEIGKKHGITELHPDVVSYVSHATQQRLQNLVEKISETAQQKNFSYKDDDRYEQASDVRAQLKFFEQLDQIEKQRKDEQEREILMRAAKSRSRQEDPEQLRLKQKAKEMQQQELAQMRQRDANLTALAAIGPRKKRKVDCPGPGSGAEGSGPGSVVPGSSGVGTPRQFTRQRITRVNLRDLIFCLENERETSHSLLLYKAFLK" + }, + "kF": { + "name": "kF", + "chain_names": [ + "k" + ], + "start_res": 1, + "end_res": 211, + "sequence": "MDDAHESPSDKGGETGESDETAAVPGDPGATDTDGIPEETDGDADVDLKEAAAEEGELESQDVSDLTTVEREDSSLLNPAAKKLKIDTKEKKEKKQKVDEDEIQKMQILVSSFSEEQLNRYEMYRRSAFPKAAIKRLIQSITGTSVSQNVVIAMSGISKVFVGEVVEEALDVCEKWGEMPPLQPKHMREAVRRLKSKGQIPNSKHKKIIFF" + }, + "mF": { + "name": "mF", + "chain_names": [ + "m" + ], + "start_res": 1, + "end_res": 124, + "sequence": "MADEEEDPTFEEENEEIGGGAEGGQGKRKRLFSKELRCMMYGFGDDQNPYTESVDILEDLVIEFITEMTHKAMSIGRQGRVQVEDIVFLIRKDPRKFARVKDLLTMNEELKRARKAFDEANYGS" + }, + "PF": { + "name": "PF", + "chain_names": [ + "P" + ], + "start_res": 1, + "end_res": 339, + "sequence": "MDQNNSLPPYAQGLASPQGAMTPGIPIFSPMMPYGTGLTPQPIQNTNSLSILEEQQRQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQAVAAAAVQQSTSQQATQGTSGQAPQLFHSQTLTTAPLPGTTPLYPSPMTPMTPITPATPASESSGIVPQLQNIVSTVNLGCKLDLKTIALRARNAEYNPKRFAAVIMRIREPRTTALIFSSGKMVCTGAKSEEQSRLAARKYARVVQKLGFPAKFLDFKIQNMVGSCDVKFPIRLEGLVLTHQQFSSYEPELFPGLIYRMIKPRIVLLIFVSGKVVLTGAKVRAEIYEAFENIYPILKGFRKTT" + }, + "lF": { + "name": "lF", + "chain_names": [ + "l" + ], + "start_res": 1, + "end_res": 161, + "sequence": "MNQFGPSALINLSNFSSIKPEPASTPPQGSMANSTAVVKIPGTPGAGGRLSPENNQVLTKKKLQDLVREVDPNEQLDEDVEEMLLQIADDFIESVVTAACQLARHRKSSTLEVKDVQLHLERQWNMWIPGFGSEEIRPYKKACTTEAHKQRMALIRKTTKK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7JG5.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7JG5.json new file mode 100644 index 0000000000000000000000000000000000000000..9c8fb780060db13821c455c3f08c2439233f3b7c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7JG5.json @@ -0,0 +1,94 @@ +{ + "HF": { + "name": "HF", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 121, + "sequence": "MADLNVEIVAVERELWSGPATFVFTRTTAGEIGILPRHIPLVAQLVDDAMVRVEREGEDDLRIAVDGGFLSVTEETVRILVENAQFESEIDADAAKEDAASDDERTAAWGRARLRALGQID" + }, + "GF": { + "name": "GF", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 307, + "sequence": "MAATLRELRGRIRSAGSIKKITKAQELIATSRIAKAQARVEAARPYAAEITNMLTELAGASALDHPLLVERKQPKRAGVLVVSSDRGLCGAYNANVLRRAEELFSLLRDEGKDPVLYVVGRKALGYFSFRQRTVVESWTGFSERPTYENAREIADTLVNAFMAGADDEGDDAGADGILGVDELHIVFTEFRSMLSQTAVARRAAPMEVEYVGEVETGPRTLYSFEPDPETLFDALLPRYIATRVYAALLEAAASESASRRRAMKSATDNADDLIKALTLAANRERQAQITQEISEIVGGANALAGSK" + }, + "1F": { + "name": "1F", + "chain_names": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9" + ], + "start_res": 1, + "end_res": 86, + "sequence": "MDLDPNAIITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAYFINLAFMALFVFATPGLQ" + }, + "dF": { + "name": "dF", + "chain_names": [ + "d" + ], + "start_res": 1, + "end_res": 445, + "sequence": "MSIFIGQLIGFAVIAFIIVKWVVPPVRTLMRNQQEAVRAALAESAEAAKKLADADAMHAKALADAKAESEKVTEEAKQDSERIAAQLSEQAGSEAERIKAQGAQQIQLMRQQLIRQLRTGLGAEAVNKAAEIVRAHVADPQAQSATVDRFLSELEQMAPSSVVIDTAATSRLRAASRQSLAALVEKFDSVAGGLDADGLTNLADELASVAKLLLSETALNKHLAEPTDDSAPKVRLLERLLSDKVSATTLDLLRTAVSNRWSTESNLIDAVEHTARLALLKRAEIAGEVDEVEEQLFRFGRVLDAEPRLSALLSDYTTPAEGRVALLDKALTGRPGVNQTAAALLSQTVGLLRGERADEAVIDLAELAVSRRGEVVAHVSAAAELSDAQRTRLTEVLSRIYGRPVSVQLHVDPELLGGLSITVGDEVIDGSIASRLAAAQTGLPD" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D", + "E", + "F" + ], + "start_res": 1, + "end_res": 475, + "sequence": "MTATAEKTAGRVVRITGPVVDVEFPRGSVPELFNALHAEITFGALAKTLTLEVAQHLGDSLVRCISMQPTDGLVRGVEVTDTGASISVPVGDGVKGHVFNALGDCLDDPGYGKDFEHWSIHRKPPAFSDLEPRTEMLETGLKVVDLLTPYVRGGKIALFGGAGVGKTVLIQEMINRIARNFGGTSVFAGVGERTREGNDLWVELADANVLKDTALVFGQMDEPPGTRMRVALSALTMAEFFRDEQGQDVLLFIDNIFRFTQAGSEVSTLLGRMPSAVGYQPTLADEMGELQERITSTRGRSITSMQAVYVPADDYTDPAPATTFAHLDATTELSRAVFSKGIFPAVDPLASSSTILDPAIVGDEHYRVAQEVIRILQRYKDLQDIIAILGIDELSEEDKQLVNRARRIERFLSQNMMAAEQFTGQPGSTVPLKETIEAFDKLTKGEFDHLPEQAFFLIGGLDDLAKKAESLGAKL" + }, + "bF": { + "name": "bF", + "chain_names": [ + "b" + ], + "start_res": 1, + "end_res": 170, + "sequence": "MGEFSATILAASQAAEEGGGGSNFLIPNGTFFAVLIIFLIVLGVISKWVVPPISKVLAEREAMLAKTAADNRKSAEQVAAAQADYEKEMAEARAQASALRDEARAAGRSVVDEKRAQASGEVAQTLTQADQQLSAQGDQVRSGLESSVDGLSAKLASRILGVDVNSGGTQ" + }, + "aF": { + "name": "aF", + "chain_names": [ + "a" + ], + "start_res": 1, + "end_res": 252, + "sequence": "MLAAEEGGAAIHVGHHTLVFELFGMTFNGDTILATAVTAVIVIALAFYLRAKVTSTGVPSGVQLFWEALTIQMRQQIEGSIGMKIAPFVLPLSVTIFVFILISNWLAVLPLQYGGADGAAAELYKAPASDINFVLALALFVFVCYHAAGIWRRGIVGHPIKVVKGHVAFLAPINIVEELAKPISLALRLFGNIFAGGILVALIAMFPWYIQWFPNAVWKTFDLFVGLIQAFIFSLLTILYFSQSMELDHEDH" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 548, + "sequence": "XXXXXXXXXXXXXXXXXXXXXXSADTEREEIGTVIDAGDGIAHVEGLPSVMTQELLEFPGGVLGVALNLDEHSVGAVILGEFEKIEEGQQVKRTGEVLSVPVGDAFLGRVVNPLGQPIDGQGDIAAETRRALELQAPSVVQRQSVSEPLQTGIKAIDAMTPIGRGQRQLIIGDRKTGKTAVCVDTILNQREAWLTGDPKQQVRCVYVAIGQKGTTIASVKRALEEGGAMEYTTIVAAPASDAAGFKWLAPYTGSAIGQHWMYNGKHVLIVFDDLSKQADAYRAISLLLRRPPGREAFPGDVFYLHSRLLERCAKLSDELGGGSMTGLPIIETKANDISAFIPTNVISITDGQCFLESDLFNQGVRPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAFAAFASDLDAASKAQLDRGARLVELLKQPQYSPLAVEEQVVAIFLGTQGHLDSVPVEDVQRFESELLEHVKASHSDIFDGIRETKKLSEEAEEKLVSVINEFKKGFQASDGSSVVVSENAEALDPEDLEKESVKVRKPAPKKA" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "B" + ], + "start_res": 1, + "end_res": 548, + "sequence": "MAELTISAADIEGAIEDYVSSFSADTEREEIGTVIDAGDGIAHVEGLPSVMTQELLEFPGGVLGVALNLDEHSVGAVILGEFEKIEEGQQVKRTGEVLSVPVGDAFLGRVVNPLGQPIDGQGDIAAETRRALELQAPSVVQRQSVSEPLQTGIKAIDAMTPIGRGQRQLIIGDRKTGKTAVCVDTILNQREAWLTGDPKQQVRCVYVAIGQKGTTIASVKRALEEGGAMEYTTIVAAPASDAAGFKWLAPYTGSAIGQHWMYNGKHVLIVFDDLSKQADAYRAISLLLRRPPGREAFPGDVFYLHSRLLERCAKLSDELGGGSMTGLPIIETKANDISAFIPTNVISITDGQCFLESDLFNQGVRPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAFAAFASDLDAASKAQLDRGARLVELLKQPQYSPLAVEEQVVAIFLGTQGHLDSVPVEDVQRFESELLEHVKASHSDIFDGIRETKKLSEEAEEKLVSVINEFKKGFQASDGSSVVVSENAEALDPEDLEKESVKVRKPAPKKA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7K01.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7K01.json new file mode 100644 index 0000000000000000000000000000000000000000..611f5ca9f39bca49a94eeb69514c2b9d1984de45 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7K01.json @@ -0,0 +1,65 @@ +{ + "5F": { + "name": "5F", + "chain_names": [ + "5" + ], + "start_res": 1, + "end_res": 72, + "sequence": "MARARKGALVQCDPSIKALILQIDAKMSDIVLEELDDTHLLVNPSKVEFVKHELNRLLSKNIYNPMDEEENQ" + }, + "0F": { + "name": "0F", + "chain_names": [ + "0" + ], + "start_res": 1, + "end_res": 778, + "sequence": "MKFYIDDLPVLFPYPKIYPEQYNYMCDIKKTLDVGGNSILEMPSGTGKTVSLLSLTIAYQMHYPEHRKIIYCSRTMSEIEKALVELENLMDYRTKELGYQEDFRGLGLTSRKNLCLHPEVSKERKGTVVDEKCRRMTNGQAKRKLEEDPEANVELCEYHENLYNIEVEDYLPKGVFSFEKLLKYCEEKTLCPYFIVRRMISLCNIIIYSYHYLLDPKIAERVSNEVSKDSIVIFDEAHNIDNVCIESLSLDLTTDALRRATRGANALDERISEVRKVDSQKLQDEYEKLVQGLHSADILTDQEEPFVETPVLPQDLLTEAIPGNIRRAEHFVSFLKRLIEYLKTRMKVLHVISETPKSFLQHLKQLTFIERKPLRFCSERLSLLVRTLEVTEVEDFTALKDIATFATLISTYEEGFLLIIEPYEIENAAVPNPIMRFTCLDASIAIKPVFERFSSVIITSGTISPLDMYPRMLNFKTVLQKSYAMTLAKKSFLPMIITKGSDQVAISSRFEIRNDPSIVRNYGSMLVEFAKITPDGMVVFFPSYLYMESIVSMWQTMGILDEVWKHKLILVETPDAQETSLALETYRKACSNGRGAILLSVARGKVSEGIDFDHQYGRTVLMIGIPFQYTESRILKARLEFMRENYRIRENDFLSFDAMRHAAQCLGRVLRGKDDYGVMVLADRRFSRKRSQLPKWIAQGLSDADLNLSTDMAISNTKQFLRTMAQPTDPKDQEGVSVWSYEDLIKHQNSRKDQGGFIENENKEGEQDEDEDEDIEMQ" + }, + "4F": { + "name": "4F", + "chain_names": [ + "4" + ], + "start_res": 1, + "end_res": 338, + "sequence": "MDAISDPTFKHARSRKQVTEESPSLLTVIIEIAPKLWTTFDEEGNEKGSIIKVLEALIVFLNAHLAFNSANKVAVIAAYSQGIKYLYPESTSALKASESENKTRSDLKIINSDMYRRFRNVDETLVEEIYKLFELEKKQIEQNSQRSTLAGAMSAGLTYVNRISKESVTTSLKSRLLVLTCGSGSSKDEIFQYIPIMNCIFSATKMKCPIDVVKIGGSKESTFLQQTTDATNGVYLHVESTEGLIQYLATAMFIDPSLRPIIVKPNHGSVDFRTSCYLTGRVVAVGFICSVCLCVLSIIPPGNKCPACDSQFDEHVIAKLKRKPVVPRLKAKKKVTKP" + }, + "6F": { + "name": "6F", + "chain_names": [ + "6" + ], + "start_res": 1, + "end_res": 461, + "sequence": "MAPVVISESEEDEDRVAITRRTKRQVHFDGEGDDRVDQQQQQHSSSHRDRDKHVQRKKKKRLSNRNLQGSNGGYAWEDEIKRSWDLVKVDDEGDMASLVASIVEARKKRTAKKNITPYQRGIIRSLILTLDCSEAMLEKDLRPNRHAMIIQYAIDFVHEFFDQNPISQMGIIIMRNGLAQLVSQVSGNPQDHIDALKSIRKQEPKGNPSLQNALEMARGLLLPVPAHCTREVLIVFGSLSTTDPGDIHQTIDSLVSEKIRVKVLGLSAQVAICKELCKATNYGDESFYKILLDETHLKELFNEAVTPLPVNKINKGFTLVKMGFPTRIFEDTPTFCSCHSKLVYGGYFCPNCHSKVCSLPTVCPCCDLMLILSTHLARSYHHLMPLKTFAEVPTTEKFRSEDCFSCQSRFPILKNHKNGKLLTSSRYRCEDCKQEFCVDCDVFIHEILHNCPGCESKPVIT" + }, + "1F": { + "name": "1F", + "chain_names": [ + "1" + ], + "start_res": 1, + "end_res": 642, + "sequence": "MSHSGAAIFEKVSGIIAINEDVSPAELTWRSTDGDKVHTVVLSTIDKLQATPASSEKMMLRLIGKVDESKKRKDNEGNEVVPKPQRHMFSFNNRTVMDNIKMTLQQIISRYKDADIYEEKRRREESAQHTETPMSSSSVTAGTPTPHLDTPQLNNGAPLINTAKLDDSLSKEKLLTNLKLQQSLLKGNKVLMKVFQETVINAGLPPSEFWSTRIPLLRAFALSTSQKVGPYNVLSTIKPVASSENKVNVNLSREKILNIFENYPIVKKAYTDNVPKNFKEPEFWARFFSSKLFRKLRGEKIMQNDRGDVIIDRYLTLDQEFDRKDDDMLLHPVKKIIDLDGNIQDDPVVRGNRPDFTMQPGVDINGNSDGTVDILKGMNRLSEKMIMALKNEYSRTNLQNKSNITNDEEDEDNDERNELKIDDLNESYKTNYAIIHLKRNAHEKTTDNDAKSSADSIKNADLKVSNQQMLQQLSLVMDNLINKLDLNQVVPNNEVSNKINKRVITAIKINAKQAKHNNVNSALGSFVDNTSQANELEVKSTLPIDLLESCRMLHTTCCEFLKHFYIHFQSGEQKQASTVKKLYNHLKDCIEKLNELFQDVLNGDGESMSNTCTAYLKPVLNSITLATHKYDEYFNEYNNNSN" + }, + "7F": { + "name": "7F", + "chain_names": [ + "7" + ], + "start_res": 1, + "end_res": 843, + "sequence": "MTDVEGYQPKSKGKIFPDMGESFFSSDEDSPATDAEIDENYDDNRETSEGRGERDTGAMVTGLKKPRKKTKSSRHTAADSSMNQMDAKDKALLQDTNSDIPADFVPDSVSGMFRSHDFSYLRLRPDHASRPLWISPSDGRIILESFSPLAEQAQDFLVTIAEPISRPSHIHEYKITAYSLYAAVSVGLETDDIISVLDRLSKVPVAESIINFIKGATISYGKVKLVIKHNRYFVETTQADILQMLLNDSVIGPLRIDSDHQVQPPEDVLQQQLQQTAGKPATNVNPNDVEAVFSAVIGGDNEREEEDDDIDAVHSFEIANESVEVVKKRCQEIDYPVLEEYDFRNDHRNPDLDIDLKPSTQIRPYQEKSLSKMFGNGRARSGIIVLPCGAGKTLVGITAACTIKKSVIVLCTSSVSVMQWRQQFLQWCTLQPENCAVFTSDNKEMFQTESGLVVSTYSMVANTRNRSHDSQKVMDFLTGREWGFIILDEVHVVPAAMFRRVVSTIAAHAKLGLTATLVREDDKIGDLNFLIGPKLYEANWMELSQKGHIANVQCAEVWCPMTAEFYQEYLRETARKRMLLYIMNPTKFQACQFLIQYHERRGDKIIVFSDNVYALQEYALKMGKPFIYGSTPQQERMNILQNFQYNDQINTIFLSKVGDTSIDLPEATCLIQISSHYGSRRQEAQRLGRILRAKRRNDEGFNAFFYSLVSKDTQEMYYSTKRQAFLVDQGYAFKVITHLHGMENIPNLAYASPRERRELLQEVLLKNEEAAGIEVGDDADNSVGRGSNGHKRFKSKAVRGEGSLSGLAGGEDMAYMEYSTNKNKELKEHHPLIRKMYYKNLKK" + }, + "2F": { + "name": "2F", + "chain_names": [ + "2" + ], + "start_res": 1, + "end_res": 513, + "sequence": "MSDYSLKHSVTQYLEEIPQQVQNRLYTSPATCLAIYRILPPLAKFFIMAMVFNENEVPLLDLDKWVNSNGKLQFQNAIKSMKSLHLLIPNKSSGTLMINLNPTFKISLRNALTGGEVQNSFGVVVEENVVSLDLLDEYSANKWETILHFMVGTPLAKIPSEKVLNLLKHSKLMEEVNSTGEFKITNEGFQFLLQEINSQLWTLLLQYLKMIETSKMDLVDVLHFIFMLGALEVGKAYKIDALSETQRIMLQDMRDYGLVFQKHSNDSIFYPTKLALMLTSDTKTIRSASNAMDSVLRQNREEPSVNEDGANGKSTTDITTSDDLNKAGLKNQDIPDGSLIVETNFKIYSYSNSPLQIAVLSLFVHLKARFVNMVLGQITRESIRRALTNGITADQIIAYLETHAHPQMRRLAEEKLEKKLELDPNCKEPLQVLPPTVVDQIRLWQLELDRVITYEGSLYSDFETSQEYNLLSKYAQDIGVLLWKDDKKKKFFISKEGNSQVLDFAKRKLKKKQ" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7K36.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7K36.json new file mode 100644 index 0000000000000000000000000000000000000000..2366ac38ce65f8b950d0c5f062de5cd9dd97ac70 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7K36.json @@ -0,0 +1,51 @@ +{ + "HF": { + "name": "HF", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 225, + "sequence": "MVMAEGTAVLRRNRPGTKAQDFYNWPDESFDEMDSTLAVQQYIQQNIRADCSNIDKILEPPEGQDEGVWKYEHLRQFCLELNGLAVKLQSECHPDTCTQMTATEQWIFLCAAHKTPKECPAIDYTRHTLDGAACLLNSNKYFPSRVSIKESSVAKLGSVCRRIYRIFSHAYFHHRQIFDEYENETFLCHRFTKFVMKYNLMSKDNLIVPILEEEVQNSVSGESEA" + }, + "IF": { + "name": "IF", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 837, + "sequence": "MEPAVGGPGPLIVNNKQPQPPPPPPPAAAQPPPGAPRAAAGLLPGGKAREFNRNQRKDSEGYSESPDLEFEYADTDKWAAELSELYSYTEGPEFLMNRKCFEEDFRIHVTDKKWTELDTNQHRTHAMRLLDGLEVTAREKRLKVARAILYVAQGTFGECSSEAEVQSWMRYNIFLLLEVGTFNALVELLNMEIDNSAACSSAVRKPAISLADSTDLRVLLNIMYLIVETVHQECEGDKAEWRTMRQTFRAELGSPLYNNEPFAIMLFGMVTKFCSGHAPHFPMKKVLLLLWKTVLCTLGGFEELQSMKAEKRSILGLPPLPEDSIKVIRNMRAASPPASASDLIEQQQKRGRREHKALIKQDNLDAFNERDPYKADDSREEEEENDDDNSLEGETFPLERDEVMPPPLQHPQTDRLTCPKGLPWAPKVREKDIEMFLESSRSKFIGYTLGSDTNTVVGLPRPIHESIKTLKQHKYTSIAEVQAQMEEEYLRSPLSGGEEEVEQVPAETLYQGLLPSLPQYMIALLKILLAAAPTSKAKTDSINILADVLPEEMPTTVLQSMKLGVDVNRHKEVIVKAISAVLLLLLKHFKLNHVYQFEYMAQHLVFANCIPLILKFFNQNIMSYITAKNSISVLDYPHCVVHELPELTAESLEAGDSNQFCWRNLFSCINLLRILNKLTKWKHSRTMMLVVFKSAPILKRALKVKQAMMQLYVLKLLKVQTKYLGRQWRKSNMKTMSAIYQKVRHRLNDDWAYGNDLDARPWDFQAEECALRANIERFNARRYDRAHSNPDFLPVDNCLQSVLGQRVDLPEDFQMNYDLWLEREVFSKPISWEELLQ" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B", + "D", + "E", + "F", + "G" + ], + "start_res": 1, + "end_res": 713, + "sequence": "MDELAGGGGGGPGMAAPPRQQQGPGGNLGLSPGGNGAAGGGGPPASEGAGPAAGPELSRPQQYTIPGILHYIQHEWARFEMERAHWEVERAELQARIAFLQGERKGQENLKKDLVRRIKMLEYALKQERAKYHKLKYGTELNQGDLKMPTFESEETKDTEAPTAPQNSQLTWKQGRQLLRQYLQEVGYTDTILDVRSQRVRSLLGLSNSEPNGSVETKNLEQILNGGESPKQKGQEIKRSSGDVLETFNFLENADDSDEDEENDMIEGIPEGKDKHRMNKHKIGNEGLAADLTDDPDTEEALKEFDFLVTAEDGEGAGEARSSGDGTEWAEPITFPSGGGKSFIMGSDDVLLSVLGLGDLADLTVTNDADYSYDLPANKDAFRKTWNPKYTLRSHFDGVRALAFHPVEPVLVTASEDHTLKLWNLQKTVPAKKSASLDVEPIYTFRAHIGPVLSLAISSNGEQCFSGGIDATIQWWNMPSPSVDPYDTYEPNVLAGTLVGHTDAVWGLAYSGIKNQLLSCSADGTVRLWNPQEKLPCICTYNGDKKHGIPTSVDFIGCDPAHMVTSFNTGSAVIYDLETSQSLVILSSQVDSGLQSNNHINRVVSHPTLPVTITAHEDRHIKFFDNKTGKMIHSMVAHLDAVTSLAVDPNGIYLMSGSHDCSIRLWNLDSKTCVQEITAHRKKLDESIYDVAFHSSKAYIASAGADALAKVFV" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 309, + "sequence": "MDEKVFTKELDQWIEQLNECKQLSESQVKSLCEKAKEILTKESNVQEVRCPVTVCGDVHGQFHDLMELFRIGGKSPDTNYLFMGDYVDRGYYSVETVTLLVALKVRYRERITILRGNHESRQITQVYGFYDECLRKYGNANVWKYFTDLFDYLPLTALVDGQIFCLHGGLSPSIDTLDHIRALDRLQEVPHEGPMCDLLWSDPDDRGGWGISPRGAGYTFGQDISETFNHANGLTLVSRAHQLVMEGYNWCHDRNVVTIFSAPNYCYRCGNQAAIMELDDTLKYSFLQFDPAPRRGEPHVTRRTPDYFL" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 589, + "sequence": "MAAADGDDSLYPIAVLIDELRNEDVQLRLNSIKKLSTIALALGVERTRSELLPFLTDTIYDEDEVLLALAEQLGTFTTLVGGPEYVHCLLPPLESLATVEETVVRDKAVESLRAISHEHSPSDLEAHFVPLVKRLAGGDWFTSRTSACGLFSVCYPRVSSAVKAELRQYFRNLCSDDTPMVRRAAASKLGEFAKVLELDNVKSEIIPMFSNLASDEQDSVRLLAVEACVNIAQLLPQEDLEALVMPTLRQAAEDKSWRVRYMVADKFTELQKAVGPEITKTDLVPAFQNLMKDCEAEVRAAASHKVKEFCENLSADCRENVIMSQILPCIKELVSDANQHVKSALASVIMGLSPILGKDNTIEHLLPLFLAQLKDECPEVRLNIISNLDCVNEVIGIRQLSQSLLPAIVELAEDAKWRVRLAIIEYMPLLAGQLGVEFFDEKLNSLCMAWLVDHVYAIREAATSNLKKLVEKFGKEWAHATIIPKVLAMSGDPNYLHRMTTLFCINVLSEVCGQDITTKHMLPTVLRMAGDPVANVRFNVAKSLQKIGPILDNSTLQSEVKPILEKLTQDQDVDVKYFAQEALTVLSLA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7LIV.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7LIV.json new file mode 100644 index 0000000000000000000000000000000000000000..3cf9390d445b74256b23760d7dcd01f15cf04ab6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7LIV.json @@ -0,0 +1,54 @@ +{ + "pF": { + "name": "pF", + "chain_names": [ + "p" + ], + "start_res": 1, + "end_res": 290, + "sequence": "MDARAVAKRPRDPADEDNELVTALKAKREVNTISVRYLYHADHQALTARFFVPEGLVEFEAQPGALLIRMETGCDSPRHLYISLYLLGIRASNVSASTRCLLESVYTASAARAALQWLDLGPHLLHRRLETLGCVKTVSLGITSLLTCVMRGYLYNTLKTEVFALMIPKDMYLTWEETRGRLQYVYLIIVYDYDGPETRPGIYVLTSSIAHWQTLVDVARGKFARERCSFVNRRITRPRQIPLCTGVIQKLGWCLADDIHTSFLVHKELKLSVVRLDNFSVELGDFREFV" + }, + "4F": { + "name": "4F", + "chain_names": [ + "4", + "5", + "6" + ], + "start_res": 1, + "end_res": 285, + "sequence": "MSLQFIGLQRRDVVALVNFLRHLTQKPDVDLEAHPKILKKCGEKRLHRRTVLFNELMLWLGYYRELRFHNPDLSSVLEEFEVRCVAVARRGYTYPFGDRGKARDHLAVLDRTEFDTDVRHDAEIVERALVSAVILAKMSVRETLVTAIGQTEPIAFVHLKDTEVQRIEENLEGVRRNMFCVKPLDLNLDRHANTALVNAVNKLVYTGRLIMNVRRSWEELERKCLARIQERCKLLVKELRMCLSFDSNYCRNILKHAVENGDSADTLLELLIEDFDIYVDSFPQS" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D", + "E", + "Z" + ], + "start_res": 1, + "end_res": 75, + "sequence": "MSNTAPGPTVANKRDEKHRHVVNVVLELPTEISEATHPVLATMLSKYTRMSSLFNDKCAFKLDLLRMVAVSRTRR" + }, + "qF": { + "name": "qF", + "chain_names": [ + "q", + "r" + ], + "start_res": 1, + "end_res": 306, + "sequence": "MAAMEANIFCTFDHKLSIADVGKLTKLVAAVVPIPQRLHLIKHYQLGLHQFVDHTRGYVRLRGLLRNMTLTLMRRVEGNQILLHVPTHGLLYTVLNTGPVTWEKGDALCVLPPLFHGPLARENLLTLGQWELVLPWIVPMPLALEINQRLLIMGLFSLDRSYEEVKAAVQQLQTITFRDATFTIPDPVIDQHLLIDMKTACLSMSMVANLASELTMTYVRKLALEDSSMLLVKCQELLMRLDRERSVGEPRTPARPQHVSPDDEIARLSALFVMLRQLDDLIREQVVFTVCDVSPDNKSATCIFKG" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "C", + "J" + ], + "start_res": 1, + "end_res": 1370, + "sequence": "MENWSALELLPKVGIPTDFLTHVKTSAGEEMFEALRIYYGDDPERYNIHFEAIFGTFCNRLEWVYFLTSGLAAAAHAIKFHDLNKLTTGKMLFHVQVPRVASGAGLPTSRQTTIMVTKYSEKSPITIPFELSAACLTYLRETFEGTILDKILNVEAMHTVLRALKNTADAMERGLIHSFLQTLLRKAPPYFVVQTLVENATLARQALNRIQRSNILQSFKAKMLATLFLLNRTRDRDYVLKFLTRLAEAATDSILDNPTTYTTSSGAKISGVMVSTANVMQIIMSLLSSHITKETVSAPATYGNFVLSPENAVTAISYHSILADFNSYKAHLTSGQPHLPNDSLSQAGAHSLTPLSMDVIRLGEKTVIMENLRRVYKNTDTKDPLERNVDLTFFFPVGLYLPEDRGYTTVESKVKLNDTVRNALPTTAYLLNRDRAVQKIDFVDALKTLCHPVLHEPAPCLQTFTERGPPSEPAMQRLLECRFQQEPMGGAARRIPHFYRVRREVPRTVNEMKQDFVVTDFYKVGNITLYTELHPFFDFTHCQENSETVALCTPRIVIGNLPDGLAPGPFHELRTWEIMEHMRLRPPPDYEETLRLFKTTVTSPNYPELCYLVDVLVHGNVDAFLLIRTFVARCIVNMFHTRQLLVFAHSYALVTLIAEHLADGALPPQLLFHYRNLVAVLRLVTRISALPGLNNGQLAEEPLSAYVNALHDHRLWPPFVTHLPRNMEGVQVVADRQPLNPANIEARHHGVSDVPRLGAMDADEPLFVDDYRATDDEWTLQKVFYLCLMPAMTNNRACGLGLNLKTLLVDLFYRPAFLLMPAATAVSTSGTTSKESTSGVTPEDSIAAQRQAVGEMLTELVEDVATDAHTPLLQACRELFLAVQFVGEHVKVLEVRAPLDHAQRQGLPDFISRQHVLYNGCCVVTAPKTLIEYSLPVPFHRFYSNPTICAALSDDIKRYVTEFPHYHRHDGGFPLPTAFAHEYHNWLRSPFSRYSATCPNVLHSVMTLAAMLYKISPVSLVLQTKAHIHPGFALTAVRTDTFEVDMLLYSGKSCTSVIINNPIVTKEERDISTTYHVTQNINTVDMGLGYTSNTCVAYVNRVRTDMGVRVQDLFRVFPMNVYRHDEVDRWIRHAAGVERPQLLDTETISMLTFGSMSERNAAATVHGQKAACELILTPVTMDVNYFKIPNNPRGRASCMLAVDPYDTEAATKAIYDHREADAQTFAATHNPWASQAGCLSDVLYNTRHRERLGYNSKFYSPCAQYFNTEEIIAANKTLFKTIDEYLLRAKDCIRGDTDTQYVCVEGTEQLIENPCRLTQEALPILSTTTLALMETKLKGGAGAFATSETHFGNYVVGEIIPLQQSMLFNS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7NYR.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7NYR.json new file mode 100644 index 0000000000000000000000000000000000000000..e128f41374d00461654d47adb984ca184f7916a0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7NYR.json @@ -0,0 +1,119 @@ +{ + "MF": { + "name": "MF", + "chain_names": [ + "M" + ], + "start_res": 1, + "end_res": 509, + "sequence": "MLLPWLILIPFIGGFLCWQTERFGVKVPRWIALITMGLTLALSLQLWLQGGYSLTQSAGIPQWQSEFDMPWIPRFGISIHLAIDGLSLLMVVLTGLLGVLAVLCSWKEIEKYQGFFHLNLMWILGGVIGVFLAIDMFLFFFFWEMMLVPMYFLIALWGHKASDGKTRITAATKFFIYTQASGLVMLIAILALVFVHYNATGVWTFNYEELLNTPMSSGVEYLLMLGFFIAFAVKMPVVPLHGWLPDAHSQAPTAGSVDLAGILLKTAAYGLLRFSLPLFPNASAEFAPIAMWLGVIGIFYGAWMAFAQTDIKRLIAYTSVSHMGFVLIAIYTGSQLAYQGAVIQMIAHGLSAAGLFILCGQLYERIHTRDMRMMGGLWSKMKWLPALSLFFAVATLGMPGTGNFVGEFMILFGSFQVVPVITVISTFGLVFASVYSLAMLHRAYFGKAKSQIASQELPGMSLRELFMILLLVVLLVLLGFYPQPILDTSHSAIGNIQQWFVNSVTTTRP" + }, + "HF": { + "name": "HF", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 325, + "sequence": "MSWISPELIEILLTILKAVVILLVVVTCGAFMSFGERRLLGLFQNRYGPNRVGWGGSLQLVADMIKMFFKEDWIPKFSDRVIFTLAPMIAFTSLLLAFAIVPVSPGWVVADLNIGILFFLMMAGLAVYAVLFAGWSSNNKYSLLGAMRASAQTLSYEVFLGLSLMGVVAQAGSFNMTDIVNSQAHVWNVIPQFFGFITFAIAGVAVCHRHPFDQPEAEQELADGYHIEYSGMKFGLFFVGEYIGIVTISALMVTLFFGGWQGPLLPPFIWFALKTAFFMMMFILIRASLPRPRYDQVMSFGWKICLPLTLINLLVTAAVILWQAQ" + }, + "GF": { + "name": "GF", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 908, + "sequence": "MATIHVDGKEYEVNGADNLLEACLSLGLDIPYFCWHPALGSVGACRQCAVKQYQNAEDTRGRLVMSCMTPASDGTFISIDDEEAKQFRESVVEWLMTNHPHDCPVCEEGGNCHLQDMTVMTGHSFRRYRFTKRTHRNQDLGPFISHEMNRCIACYRCVRYYKDYADGTDLGVYGAHDNVYFGRPEDGTLESEFSGNLVEICPTGVFTDKTHSERYNRKWDMQFAPSICQQCSIGCNISPGERYGELRRIENRYNGTVNHYFLCDRGRFGYGYVNLKDRPRQPVQRRGDDFITLNAEQAMQGAADILRQSKKVIGIGSPRASVESNFALRELVGEENFYTGIAHGEQERLQLALKVLREGGIYTPALREIESYDAVLVLGEDVTQTGARVALAVRQAVKGKAREMAAAQKVADWQIAAILNIGQRAKHPLFVTNVDDTRLDDIAAWTYRAPVEDQARLGFAIAHALDNSAPAVDGIEPELQSKIDVIVQALAGAKKPLIISGTNAGSLEVIQAAANVAKALKGRGADVGITMIARSVNSMGLGIMGGGSLEEALTELETGRADAVVVLENDLHRHASAIRVNAALAKAPLVMVVDHQRTAIMENAHLVLSAASFAESDGTVINNEGRAQRFFQVYDPAYYDSKTVMLESWRWLHSLHSTLLSREVDWTQLDHVIDAVVAKIPELAGIKDAAPDATFRIRGQKLAREPHRYSGRTAMRANISVHEPRQPQDIDTMFTFSMEGNNQPTAHRSQVPFAWAPGWNSPQAWNKFQDEVGGKLRFGDPGVRLFETSENGLDYFTSVPARFQPQDGKWRIAPYYHLFGSDELSQRAPVFQSRMPQPYIKLNPADAAKLGVNAGTRVSFSYDGNTVTLPVEIAEGLTAGQVGLPMGMSGIAPVLAGAHLEDLKEAQQ" + }, + "IF": { + "name": "IF", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 180, + "sequence": "MTLKELLVGFGTQVRSIWMIGLHAFAKRETRMYPEEPVYLPPRYRGRIVLTRDPDGEERCVACNLCAVACPVGCISLQKAETKDGRWYPEFFRINFSRCIFCGLCEEACPTTAIQLTPDFEMGEYKRQDLVYEKEDLLISGPGKYPEYNFYRMAGMAIDGKDKGEAENEAKPIDVKSLLP" + }, + "KF": { + "name": "KF", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 100, + "sequence": "MIPLQHGLILAAILFVLGLTGLVIRRNLLFMLIGLEIMINASALAFVVAGSYWGQTDGQVMYILAISLAAAEASIGLALLLQLHRRRQNLNIDSVSEMRG" + }, + "LF": { + "name": "LF", + "chain_names": [ + "L" + ], + "start_res": 1, + "end_res": 613, + "sequence": "MNMLALTIILPLIGFVLLAFSRGRWSENVSAIVGVGSVGLAALVTAFIGVDFFANGEQTYSQPLWTWMSVGDFNIGFNLVLDGLSLTMLSVVTGVGFLIHMYASWYMRGEEGYSRFFAYTNLFIASMVVLVLADNLLLMYLGWEGVGLCSYLLIGFYYTDPKNGAAAMKAFVVTRVGDVFLAFALFILYNELGTLNFREMVELAPAHFADGNNMLMWATLMLLGGAVGKSAQLPLQTWLADAMAGPTPVSALIHAATMVTAGVYLIARTHGLFLMTPEVLHLVGIVGAVTLLLAGFAALVQTDIKRVLAYSTMSQIGYMFLALGVQAWDAAIFHLMTHAFFKALLFLASGSVILACHHEQNIFKMGGLRKSIPLVYLCFLVGGAALSALPLVTAGFFSKDEILAGAMANGHINLMVAGLVGAFMTSLYTFRMIFIVFHGKEQIHAHAVKGVTHSLPLIVLLILSTFVGALIVPPLQGVLPQTTELAHGSMLTLEITSGVVAVVGILLAAWLWLGKRTLVTSIANSAPGRLLSTWWYNAWGFDWLYDKVFVKPFLGIAWLLKRDPLNSMMNIPAVLSRFAGKGLLLSENGYLRWYVASMSIGAVVVLALLMVLR" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D" + ], + "start_res": 1, + "end_res": 596, + "sequence": "MTDLTAQEPAWQTRDHLDDPVIGELRNRFGPDAFTVQATRTGVPVVWIKREQLLEVGDFLKKLPKPYVMLFDLHGMDERLRTHREGLPAADFSVFYHLISIDRNRDIMLKVALAENDLHVPTFTKLFPNANWYERETWDLFGITFDGHPNLRRIMMPQTWKGHPLRKDYPARATEFSPFELTKAKQDLEMEALTFKPEEWGMKRGTENEDFMFLNLGPNHPSAHGAFRIVLQLDGEEIVDCVPDIGYHHRGAEKMGERQSWHSYIPYTDRIEYLGGCVNEMPYVLAVEKLAGITVPDRVNVIRVMLSELFRINSHLLYISTFIQDVGAMTPVFFAFTDRQKIYDLVEAITGFRMHPAWFRIGGVAHDLPRGWDRLLREFLDWMPKRLASYEKAALQNTILKGRSQGVAAYGAKEALEWGTTGAGLRATGIDFDVRKARPYSGYENFDFEIPVGGGVSDCYTRVMLKVEELRQSLRILEQCLNNMPEGPFKADHPLTTPPPKERTLQHIETLITHFLQVSWGPVMPANESFQMIEATKGINSYYLTSDGSTMSYRTRVRTPSFAHLQQIPAAIRGSLVSDLIVYLGSIDFVMSDVDR" + }, + "EF": { + "name": "EF", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 166, + "sequence": "MHENQQPQTEAFELSAAEREAIEHEMHHYEDPRAASIEALKIVQKQRGWVPDGAIHAIADVLGIPASDVEGVATFYSQIFRQPVGRHVIRYCDSVVCHINGYQGIQAALEKKLNIKPGQTTFDGRFTLLPTCCLGNCDKGPNMMIDEDTHAHLTPEAIPELLERYK" + }, + "JF": { + "name": "JF", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 184, + "sequence": "MEFAFYICGLIAILATLRVITHTNPVHALLYLIISLLAISGVFFSLGAYFAGALEIIVYAGAIMVLFVFVVMMLNLGGSEIEQERQWLKPQVWIGPAILSAIMLVVIVYAILGVNDQGIDGTPISAKAVGITLFGPYVLAVELASMLLLAGLVVAFHVGREERAGEVLSNRKDDSAKRKTEEHA" + }, + "NF": { + "name": "NF", + "chain_names": [ + "N" + ], + "start_res": 1, + "end_res": 485, + "sequence": "MTITPQNLIALLPLLIVGLTVVVVMLSIAWRRNHFLNATLSVIGLNAALVSLWFVGQAGAMDVTPLMRVDGFAMLYTGLVLLASLATCTFAYPWLEGYNDNKDEFYLLVLIAALGGILLANANHLASLFLGIELISLPLFGLVGYAFRQKRSLEASIKYTILSAAASSFLLFGMALVYAQSGDLSFVALGKNLGDGMLNEPLLLAGFGLMIVGLGFKLSLVPFHLWTPDVYQGAPAPVSTFLATASKIAIFGVVMRLFLYAPVGDSEAIRVVLAIIAFASIIFGNLMALSQTNIKRLLGYSSISHLGYLLVALIALQTGEMSMEAVGVYLAGYLFSSLGAFGVVSLMSSPYRGPDADSLFSYRGLFWHRPILAAVMTVMMLSLAGIPMTLGFIGKFYVLAVGVQAHLWWLVGAVVVGSAIGLYYYLRVAVSLYLHAPEQPGRDAPSNWQYSAGGIVVLISALLVLVLGVWPQPLISIVRLAMPLM" + }, + "FF": { + "name": "FF", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 445, + "sequence": "MKNIIRTPETHPLTWRLRDDKQPVWLDEYRSKNGYEGARKALTGLSPDEIVNQVKDAGLKGRGGAGFSTGLKWSLMPKDESMNIRYLLCNADEMEPGTYKDRLLMEQLPHLLVEGMLISAFALKAYRGYIFLRGEYIEAAVNLRRAIAEATEAGLLGKNIMGTGFDFELFVHTGAGRYICGEETALINSLEGRRANPRSKPPFPATSGAWGKPTCVNNVETLCNVPAILANGVEWYQNISKSKDAGTKLMGFSGRVKNPGLWELPFGTTAREILEDYAGGMRDGLKFKAWQPGGAGTDFLTEAHLDLPMEFESIGKAGSRLGTALAMAVDHEINMVSLVRNLEEFFARESCGWCTPCRDGLPWSVKILRALERGEGQPGDIETLEQLCRFLGPGKTFCAHAPGAVEPLQSAIKYFREEFEAGIKQPFSNTHLINGIQPNLLKERW" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B" + ], + "start_res": 1, + "end_res": 220, + "sequence": "MDYTLTRIDPNGENDRYPLQKQEIVTDPLEQEVNKNVFMGKLNDMVNWGRKNSIWPYNFGLSCCYVEMVTSFTAVHDVARFGAEVLRASPRQADLMVVAGTCFTKMAPVIQRLYDQMLEPKWVISMGACANSGGMYDIYSVVQGVDKFIPVDVYIPGCPPRPEAYMQALMLLQESIGKERRPLSWVVGDQGVYRANMQSERERKRGERIAVTNLRTPDEI" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 147, + "sequence": "MSMSTSTEVIAHHWAFAIFLIVAIGLCCLMLVGGWFLGGRARARSKNVPFESGIDSVGSARLRLSAKFYLVAMFFVIFDVEALYLFAWSTSIRESGWVGFVEAAIFIFVLLAGLVYLVRIGALDWTPARSRRERMNPETNSIANRQR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7PKN.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7PKN.json new file mode 100644 index 0000000000000000000000000000000000000000..661358ae5ead93a26f41b0b26b25c2f1ededb13d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7PKN.json @@ -0,0 +1,101 @@ +{ + "OF": { + "name": "OF", + "chain_names": [ + "O" + ], + "start_res": 1, + "end_res": 300, + "sequence": "MEQANPLRPDGESKGGVLAHLERLETQVSRSRKQSEELQSVQAQEGALGTKIHKLRRLRDELRAVVRHRRASVKACIANVEPNQTVEINEQEALEEKLENVKAILQAYHFTGLSGKLTSRGVCVCISTAFEGNLLDSYFVDLVIQKPLRIHHHSVPVFIPLEEIAAKYLQTNIQHFLFSLCEYLNAYSGRKYQADRLQSDFAALLTGPLQRNPLCNLLSFTYKLDPGGQSFPFCARLLYKDLTATLPTDVTVTCQGVEVLSTSWEEQRASHETLFCTKPLHQVFASFTRKGEKLDMSLVS" + }, + "MF": { + "name": "MF", + "chain_names": [ + "M" + ], + "start_res": 1, + "end_res": 180, + "sequence": "MSVLRPLDKLPGLNTATILLVGTEDALLQQLADSMLKEDCASELKVHLAKSLPLPSSVNRPRIDLIVFVVNLHSKYSLQNTEESLRHVDASFFLGKVCFLATGAGRESHCSIHRHTVVKLAHTYQSPLLYCDLEVEGFRATMAQRLVRVLQICAGHVPGVSALNLLSLLRSSEGPSLEDL" + }, + "HF": { + "name": "HF", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 247, + "sequence": "MEEQPQMQDADEPADSGGEGRAGGPPQVAGAQAACSEDRMTLLLRLRAQTKQQLLEYKSMVDASEEKTPEQIMQEKQIEAKIEDLENEIEEVKVAFEIKKLALDRMRLSTALKKNLEKISRQSSVLMDNMKHLLELNKLIMKSQQESWDLEEKLLDIRKKRLQLKQASESKLLEIQTEKNKQKIDLDSMENSERIKIIRQNLQMEIKITTVIQHVFQNLILGSKVNWAEDPALKEIVLQLEKNVDMM" + }, + "IF": { + "name": "IF", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 756, + "sequence": "MSPQKRVKNVQAQNRTSQGSSSFQTTLSAWKVKQDPSNSKNISKHGQNNPVGDYEHADDQAEEDALQMAVGYFEKGPIKASQNKDKTLEKHLKTVENVAWKNGLASEEIDILLNIALSGKFGNAVNTRILKCMIPATVISEDSVVKAVSWLCVGKCSGSTKVLFYRWLVAMFDFIDRKEQINLLYGFFFASLQDDALCPYVCHLLYLLTKKENVKPFRVRKLLDLQAKMGMQPHLQALLSLYKFFAPALISVSLPVRKKIYFKNSENLWKTALLAVKQRNRGPSPEPLKLMLGPANVRPLKRKWNSLSVIPVLNSSSYTKECGKKEMSLSDCLNRSGSFPLEQLQSFPQLLQNIHCLELPSQMGSVLNNSLLLHYINCVRDEPVLLRFYYWLSQTLQEECIWYKVNNYEHGKEFTNFLDTIIRAECFLQEGFYSCEAFLYKSLPLWDGLCCRSQFLQLVSWIPFSSFSEVKPLLFDHLAQLFFTSTIYFKCSVLQSLKELLQNWLLWLSMDIHMKPVTNSPLETTLGGSMNSVSKLIHYVGWLSTTAMRLESNNTFLLHFILDFYEKVCDIYINYNLPLVVLFPPGIFYSALLSLDTSILNQLCFIMHRYRKNLTAAKKNELVQKTKSEFNFSSKTYQEFNHYLTSMVGCLWTSKPFGKGIYIDPEILEKTGVAEYKNSLNVVHHPSFLSYAVSFLLQESPEERTVNVSSIRGKKWSWYLDYLFSQGLQGLKLFIRSSVHHSSIPRAEGINCNNQY" + }, + "UF": { + "name": "UF", + "chain_names": [ + "U" + ], + "start_res": 1, + "end_res": 418, + "sequence": "MAPRGRRRPRPHRSEGARRSKNTLERTHSMKDKAGQKCKPIDVFDFPDNSDVSSIGRLGENEKDEETYETFDPPLHSTAIYADEEEFSKHCGLSLSSTPPGKEAKRSSDTSGNEASEIESVKISAKKPGRKLRPISDDSESIEESDTRRKVKSAEKISTQRHEVIRTTASSELSEKPAESVTSKKTGPLSAQPSVEKENLAIESQSKTQKKGKISHDKRKKSRSKAIGSDTSDIVHIWCPEGMKTSDIKELNIVLPEFEKTHLEHQQRIESKVCKAAIATFYVNVKEQFIKMLKESQMLTNLKRKNAKMISDIEKKRQRMIEVQDELLRLEPQLKQLQTKYDELKERKSSLRNAAYFLSNLKQLYQDYSDVQAQEPNVKETYDSSSLPALLFKARTLLGAESHLRNINHQLEKLLDQG" + }, + "LF": { + "name": "LF", + "chain_names": [ + "L" + ], + "start_res": 1, + "end_res": 344, + "sequence": "MDSYSAPESTPSASSRPEDYFIGATPLQKRLESVRKQSSFILTPPRRKIPQCSQLQEDVDPQKVAFLLHKQWTLYSLTPLYKFSYSNLKEYSRLLNAFIVAEKQKGLAVEVGEDFNIKVIFSTLLGMKGTQRDPEAFLVQIVSKSQLPSENREGKVLWTGWFCCVFGDSLLETVSEDFTCLPLFLANGAESNTAIIGTWFQKTFDCYFSPLAINAFNLSWMAAMWTACKMDHYVATTEFLWSVPCSPQSLDISFAIHPEDAKALWDSVHKTPGEVTQEEVDLFMDCLYSHFHRHFKIHLSATRLVRVSTSVASAHTDGKIKILCHKYLIGVLAYLTELAIFQIE" + }, + "RF": { + "name": "RF", + "chain_names": [ + "R" + ], + "start_res": 1, + "end_res": 177, + "sequence": "MPVKRSLKLDGLLEENSFDPSKITRKKSVITYSPTTGTCQMSLFASPTSSEEQKHRNGLSNEKRKKLNHPSLTESKESTTKDNDEFMMLLSKVEKLSEEIMEIMQNLSSIQALEGSRELENLIGISCASHFLKREMQKTKELMTKVNKQKLFEKSTGLPHKASRHLDSYEFLKAILN" + }, + "QF": { + "name": "QF", + "chain_names": [ + "Q" + ], + "start_res": 1, + "end_res": 268, + "sequence": "MSGKANASKKNAQQLKRNPKRKKDNEEVVLSENKVRNTVKKNKNHLKDLSSEGQTKHTNLKHGKTAASKRKTWQPLSKSTRDHLQTMMESVIMTILSNSIKEKEEIQYHLNFLKKRLLQQCETLKVPPKKMEDLTNVSSLLNMERARDKANEEGLALLQEEIDKMVETTELMTGNIQSLKNKIQILASEVEEEEERVKQMHQINSSGVLSLPELSQKTLKAPTLQKEILALIPNQNALLKDLDILHNSSQMKSMSTFIEEAYKKLDAS" + }, + "NF": { + "name": "NF", + "chain_names": [ + "N" + ], + "start_res": 1, + "end_res": 339, + "sequence": "MDETVAEFIKRTILKIPMNELTTILKAWDFLSENQLQTVNFRQRKESVVQHLIHLCEEKRASISDAALLDIIYMQFHQHQKVWEVFQMSKGPGEDVDLFDMKQFKNSFKKILQRALKNVTVSFRETEENAVWIRIAWGTQYTKPNQYKPTYVVYYSQTPYAFTSSSMLRRNTPLLGQALTIASKHHQIVKMDLRSRYLDSLKAIVFKQYNQTFETHNSTTPLQERSLGLDINMDSRIIHENIVEKERVQRITQETFGDYPQPQLEFAQYKLETKFKSGLNGSILAEREEPLRCLIKFSSPHLLEALKSLAPAGIADAPLSPLLTCIPNKRMNYFKIRDK" + }, + "PF": { + "name": "PF", + "chain_names": [ + "P" + ], + "start_res": 1, + "end_res": 288, + "sequence": "MDAELAEVRALQAEIAALRRACEDPPAPWEEKSRVQKSFQAIHQFNLEGWKSSKDLKNQLGHLESELSFLSTLTGINIRNHSKQTEDLTSTEMTEKSIRKVLQRHRLSGNCHMVTFQLEFQILEIQNKERLSSAVTDLNIIMEPTECSELSEFVSRAEERKDLFMFFRSLHFFVEWFEYRKRTFKHLKEKYPDAVYLSEGPSSCSMGIRSASRPGFELVIVWRIQIDEDGKVFPKLDLLTKVPQRALELDKNRAIETAPLSFRTLVGLLGIEAALESLIKSLCAEENN" + }, + "KF": { + "name": "KF", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 269, + "sequence": "MNQEDLDPDSTTDVGDVTNTEEELIRECEEMWKDMEECQNKLSLIGTETLTDSNAQLSLLIMQVKCLTAELSQWQKKTPETIPLTEDVLITLGKEEFQKLRQDLEMVLSTKESKNEKLKEDLEREQRWLDEQQQIMESLNVLHSELKNKVETFSESRIFNELKTKMLNIKEYKEKLLSTLGEFLEDHFPLPDRSVKKKKKNIQESSVNLITLHEMLEILINRLFDVPHDPYVKISDSFWPPYVELLLRNGIALRHPEDPTRIRLEAFHQ" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7RJA.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7RJA.json new file mode 100644 index 0000000000000000000000000000000000000000..b47a744d250ebace762d5ab9e6aeaa33bf179907 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7RJA.json @@ -0,0 +1,92 @@ +{ + "HF": { + "name": "HF", + "chain_names": [ + "H", + "R" + ], + "start_res": 1, + "end_res": 135, + "sequence": "MSFFRDLLESVVPTAYAEEPVEDVEVEQPEDAPEEEVSEETVEEEEEDDEDDDEDDEEEEETADPLDTLREECTKTAACKPFDHHFHECIERVTKEQEEPDYEHKHYKEDCIEEFFHLQHCVNDCVAPRLFNRLK" + }, + "GF": { + "name": "GF", + "chain_names": [ + "G", + "Q" + ], + "start_res": 1, + "end_res": 127, + "sequence": "MVQSMTSVVKAANFILARPTLSKIITPLAQKFTAYAGYREMGLKFNDLLLEETPIMQTAIKRLPSELNYSRNFRILTAHQLALSHQLLPAEKAVKPEEDDNYLIPYILEAEKEAFEKAELDNIEVKA" + }, + "IF": { + "name": "IF", + "chain_names": [ + "I", + "S" + ], + "start_res": 1, + "end_res": 65, + "sequence": "MLTVLGRLLERNSIYVATIFGGAFAFQGFFDVAVNKWWEEHNKAKLWKNVKGKFLEGEGEEEDDE" + }, + "KF": { + "name": "KF", + "chain_names": [ + "K", + "T" + ], + "start_res": 1, + "end_res": 387, + "sequence": "MPTRKSNTYLSLVNSYLIDSPQPSSINYWWNLGSLLGLCLVIQIASGVFLAMHYSSNIELAFDSVEHIMRDVNAGWLIRYIHANGASFFFICMYLHIGKALYYGSYKQPRVMLWVIGVVIFILTMAIAFMGYCLVYGQMSHWGATVITNLLSAIPFIGNDIVPFIWGGFSVSNPTIQRFFALHFLLPFILAALVCMHLMALHVHGSSNPVGITGNIDRLPMHPYFIFKDLITVFVFLLIFSLFVFYSPNTLGHPDNYIPGNPMVTPPSIVPEWYLLPFYAILRSIPDKLGGVIAMFGAILILLSLPYTDRSIIRGNSFKVLSKLAFYLFVFNFILLGNLGQLHVEVPYIQLGQFATAYYFAHYIIVVPVISTLENILYYIGTQTRVK" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D", + "N" + ], + "start_res": 1, + "end_res": 288, + "sequence": "MFRTAYKTMNQSMVQKFIAGGVGVTGLTASYLLYQDSMTADAMTAAEHGLHPPAYNWPHNGMFETFDHASIRRGFQVYREVCAACHSLDRIAWRNLVGVSHTTSEAKAMAEELEYDDEPDDEGKPRKRPGKLADYIPGPYENEQAARAANQGAYPPDLSLIVKARHGGSDYIFSLLTGYPDEPPAGVVLPEGSNYNPYFPGGAIAMGRVLFDDLVEYEDGTPATTSQMAKDVSTFLNWASEPEHDDRKKWGLKALVVLSSLYLLSIWVKRFKWTPIKNRKFRFDPPKK" + }, + "FF": { + "name": "FF", + "chain_names": [ + "F", + "P" + ], + "start_res": 1, + "end_res": 95, + "sequence": "MAGAPHPHTYMGWWGSLGSPKQKYITQYTISPYAAKPLKGAAYNAVFNTFRRTKNQFLYVAIPFVVVWSIWTRARDYNEYLYTKEGREELERVNV" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B", + "L" + ], + "start_res": 1, + "end_res": 374, + "sequence": "MLSRASIRAYSSIPNSVKIAAKESATDLTKLSVIINNAGSKTGKSGVSHLLSKFTFLNNGAKSALRFTRESELLGGTFESKVTRDALILNTTFLKQDLPYYVEALGNVVSNTQFAPHEFNEIVLPTANAETKLANANPAFKGVEKLHEITFRRGLGNPLFYNESTPIKLEEVAQFSKEQFSGENISIVAEGANEEDLTKFVSESAFCYLPSSSSNGAKALPTNTFTGQEARVPSSGASSALIGIPVKPADFGKYEVLSAAIGTSTLPSTSTPLAQIPGATSHLYKYQDAGLFVISVSGEASQVAQGIKQAKSVAESVSSSALSEAVKAAELSVALQSTVDSPLNVKVVAEEAPISKFNYVAVGDLDVLPYADEL" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C", + "M" + ], + "start_res": 1, + "end_res": 213, + "sequence": "MSSLAFRTLRNGLGLKSSVRALSTTTTTLSNYQQPDYSSYLNNKSGQGSRNFTYFMVGSMGLLSAAGAKSTVEAFLSSFAASADVLAMAKVEVKLGAIPEGKNVIIKWQGKPVFIRHRTADEIEEANQVDIKTLRDPQNDADRVKKPEWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPEYDFTDDETLLVG" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "J" + ], + "start_res": 1, + "end_res": 439, + "sequence": "MIRGSSALKSLTSRRLYSTGVKYTTLSNGVTVATETNPAAKTSSVGLFFGAGSRSEHSHSNGISALTTNVLASQSAKGSLLTAKNDREFNGIIAQTTNDNITEAGKLIASIASNAVDIVEKTDLTKHKQYLSAQASAVEADPKSKVLSHLYSSAFQGYSLALPTLGTTESVENLENQDSLRHLAKHLVNNNTVIAASGNFDHDKLADAIEANLKIAEGVKPEIKPASFLGSEVRMRDDTLPKAYISIAVHGEGLNSPNYYLAKVAAAIYGDFYLHSTIAKFTSPKLASIVQEYNIVESYNHYSKSFSDTGIWGYYAEIADKFTVDDFTHFSLKEWNRLSISISEAEVARAKAQVKTALAKELANSFAVTSDIAEKVLLVGHRQSLREAFEKIDAIKVNDVKEWGKSKVWDRDIVISGTGLIEDLLDYNRNRNEMAMMRW" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7T2R.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7T2R.json new file mode 100644 index 0000000000000000000000000000000000000000..6b82951fdc6a87c0f78bd85149d1e3193366017c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7T2R.json @@ -0,0 +1,52 @@ +{ + "DF": { + "name": "DF", + "chain_names": [ + "D", + "I" + ], + "start_res": 1, + "end_res": 475, + "sequence": "MTEVFKLEINPVTRIEGHGKITVMLDESGHVRETRFHVTQYRGFEVFTHGRDFREMPVITPRICGICPVSHHLASAKACDEILGVTITPAAHKLRELMHMGQIVQSHALSFFHLSSPDILWGFDAPVKIRNVAGLVDRYPELAKKGIMLRKFGQEIIKTLGGKKIHPWHSIPGGVNRSLTPQERDAIAAQLPEMKSIAMEAIKLIKDYLQEGGEELKEFATLDTAYMGLVRDGYLELYDGEVRIKAPRGRILDQFDPKDYLDHIGEHVEPWSYLKFPFYKALGFPHGSYRVGPLARLNAADAVSTPEASKEFALYKEMGEDGIVPYTLYYHYARLIEALYGLERIEQLLADPDITSSDLRVTSKEINPEGIGVIEAPRGTLIHHYQVNESGVITKVNLIVATGHNNFAMNKGVEMVAKKYITGTNVPEGVFNRLEHVIRAYDPCLSCSTHAVGKMPLKLELVGPTGEILKEVTRD" + }, + "EF": { + "name": "EF", + "chain_names": [ + "E", + "J" + ], + "start_res": 1, + "end_res": 179, + "sequence": "MAKAKVATFWLEACAGCHMSFLDLDERLIDLFQNVEILFSPIVDAKDIPNIDVGVLSGGLGNVEEVELAKKMRERCKYLVAWGDCAVFGGINCMRNFIPKDVVLREGYIETASTVNPQGIVPSEDIPELLPRALPIDYEVKVDVYVPGCPPDADTIYYVFKELLAGRVPKVPSEMMRYD" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B", + "G" + ], + "start_res": 1, + "end_res": 597, + "sequence": "MAIYRAHVLVCRGTGCTASGAPGVMKAFKEELAKKGLDREVMLVETGCHGMCEMGPVVVVYPEGAFYCRVTPEDVPEIVEEHLYKGRIVQRLLYTVPEDMEKVPYYKDIPFYSKQHRIVLSNCGYIDPEKIEEYIARDGYMALGKALLEMTPEEVLEEVKKSGLRGRGGAGFPTGLKWEFAKKASGDKKYVICNADEGDPGAFMDRSTLEGDPHSVIEGMTIGAYVIGADEGYIYCRAEYPLAIKRLKIAIAQAEEMGLLGDHIMGTNFSFHLHLKEGAGAFVCGEETALMASIEGRRGMPRPRPPFPAQHGLWGKPTNINNVETWANVPRIILNGADWFASMGTEKSKGTKIFALTGKITNTGLIEVPMGITIREIIYELGGGILNGKEFKAVQIGGPSGGCLTKEHLDLPIDYESLTAAGAIMGSGGLVVMDEDTCMVDVAKFFLEFTQRESCGKCVPCREGTKQMLLMLQKICNGEGTMDDLSKLEELAHMVKETSLCGLGQTAPNPVITTIRYFRDEYVAHIKDKRCPAKICPALIKYVVDPEKCRKCGLCARNCPVKCISGDRQTPYLINQEKCIKCGTCMQVCPFGAIGKV" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C", + "H" + ], + "start_res": 1, + "end_res": 156, + "sequence": "MALSTVDVVEKVKEIVAPWKGKQGGLIPILQEVQRELGYLPEEALLTISRELKMPKAEVYGVATFYAQFHLKPRGRHVIRVCRGTACHVRGSLQILEKVKQMLGIEENETTDDLRFTLEPVACLGACGLAPVMMVDEDTHGRMTPDKIQAILDKYQ" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "F" + ], + "start_res": 1, + "end_res": 692, + "sequence": "MKEITLTIDGKVCKGVQGDTILDVANKNDVYIPTLCYQKGLTPIGACRMCVVQLEGNPKMLPSCTTPAQDGMVVVTKNEKLKDYRRQILELLFAGRNHFCMYCSQSGDCELQRLAIEHEMDSVRFPYLYEDFEVDATDPNLMMDHNRCVLCQRCIRTCSEIVGAHTLDLERRGWQAKVIADLGKRLRESDTCVNCGACAQSCPTGTITIREFAYRGRRSECDAVVESVCPLCAVGCKIKTYVRTGSIVRVEGTGVEEPDGGQLCHMGRWWLPESTERERVTVPLIREGASYREATWEEALALASAEFKKAYDQEKAGAILSSLCTDEELTLFSALFRNALKMKHIDTFDGDIIRGFFKGFMPFREQGVRPFTAAHHILDSDLIITMFADPQKEAPVVASYIRVACLHRNAKLMNLSYGPSPFPGLVDLDIRLPEGQAVPKALSNLAEIIGKISLGPSDMASFGEFEAGAGKALSSYRESIEESARAMGLDPKIAEEVALMLISARRPIFIIGGRATKSHELVTAACNLAVASKAFFEDGLGVVPLLVSANSLGARNTVVSENPWLGRERRDFLYVFSTAMVPEEEEILAAISATRFVVVQTPFKVRPLVNLADILLPAPAWYERSGHFCTIEGERRKLNTIVPPKGEIKSLHYVMDEFAKKLGVKLERPEVSPCEEIFKSQLRASEARIVTL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7USE.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7USE.json new file mode 100644 index 0000000000000000000000000000000000000000..9fa1e032e5139dbce2841651ea142f6bc2a983ef --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7USE.json @@ -0,0 +1,65 @@ +{ + "GF": { + "name": "GF", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 188, + "sequence": "MQAIKCVVVGDGAVGKTCLLISYTTNAFSGEYIPTVFDNYSANVMVDGKPVNLGLWDTAGLEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSALTQRGLKTVFDEAIRAVLCPPPVKKRKRK" + }, + "FF": { + "name": "FF", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 188, + "sequence": "MQAIKCVVVGDGAVGKTCLLISYTTNAFSGEYIPTVFDNYSANVMVDGKPVNLGLWDTAGQEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSALTQRGLKTVFDEAIRAVLCPPPVKKRKRK" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D" + ], + "start_res": 1, + "end_res": 75, + "sequence": "MAGQEDPVQREIHQDWANREYIEIITSSIKKIADFLNSFDMSCRSRLATLNEKLTALERRIEYIEARVTKGETLT" + }, + "EF": { + "name": "EF", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 158, + "sequence": "MAELQMLLEEEIPGGRRALFDSYTNLERVADYCENNYIQSADKQRALEETKAYTTQSLASVAYLINTLANNVLQMLDIQASQLRRMESSINHISQTVDIHKEKVARREIGILTTNKNTSRTHKIIAPANLERPVRYIRKPIDYTILDDIGHGVKVSTQ" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B" + ], + "start_res": 1, + "end_res": 1128, + "sequence": "MSRSVLQPSQQKLAEKLTILNDRGVGMLTRLYNIKKACGDPKAKPSYLIDKNLESAVKFIVRKFPAVETRNNNQQLAQLQKEKSEILKNLALYYFTFVDVMEFKDHVCELLNTIDVCQVFFDITVNFDLTKNYLDLIITYTTLMILLSRIEERKAIIGLYNYAHEMTHGASDREYPRLGQMIVDYENPLKKMMEEFVPHSKSLSDALISLQMVYPRRNLSADQWRNAQLLSLISAPSTMLNPAQSDTMPCEYLSLDAMEKWIIFGFILCHGILNTDATALNLWKLALQSSSCLSLFRDEVFHIHKAAEDLFVNIRGYNKRINDIRECKEAAVSHAGSMHRERRKFLRSALKELATVLSDQPGLLGPKALFVFMALSFARDEIIWLLRHADNMPKKSADDFIDKHIAELIFYMEELRAHVRKYGPVMQRYYVQYLSGFDAVVLNELVQNLSVCPEDESIIMSSFVNTMTSLSVKQVEDGEVFDFRGMRLDWFRLQAYTSVSKASLGLADHRELGKMMNTIIFHTKMVDSLVEMLVETSDLSIFCFYSRAFEKMFQQCLELPSQSRYSIAFPLLCTHFMSCTHELCPEERHHIGDRSLSLCNMFLDEMAKQARNLITDICTEQCTLSDQLLPKHCAKTISQAVNKKSKKQTGKKGEPEREKPGVESMRKNRLVVTNLDKLHTALSELCFSINYVPNMVVWEHTFTPREYLTSHLEIRFTKSIVGMTMYNQATQEIAKPSELLTSVRAYMTVLQSIENYVQIDITRVFNNVLLQQTQHLDSHGEPTITSLYTNWYLETLLRQVSNGHIAYFPAMKAFVNLPTENELTFNAEEYSDISEMRSLSELLGPYGMKFLSESLMWHISSQVAELKKLVVENVDVLTQMRTSFDKPDQMAALFKRLSSVDSVLKRMTIIGVILSFRSLAQEALRDVLSYHIPFLVSSIEDFKDHIPRETDMKVAMNVYELSSAAGLPCEIDPALVVALSSQKSENISPEEEYKIACLLMVFVAVSLPTLASNVMSQYSPAIEGHCNNIHCLAKAINQIAAALFTIHKGSIEDRLKEFLALASSSLLKIGQETDKTTTRNRESVYLLLDMIVQESPFLTMDLLESCFPYVLLRNAYHAVYKQSVTSSA" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 323, + "sequence": "MPLVKRNIDPRHLCHTALPRGIKNELECVTNISLANIIRQLSSLSKYAEDIFGELFNEAHSFSFRVNSLQERVDRLSVSVTQLDPKEEELSLQDITMRKAFRSSTIQDQQLFDRKTLPIPLQETYDVCEQPPPLNILTPYRDDGKEGLKFYTNPSYFFDLWKEKMLQDTEDKRKEKRKQKQKNLDRPHEPEKVPRAPHDRRREWQKLAQGPELAEDDANLLHKHIEVANGGGSGGSGGSGGSGGSGGSKRHPSTLPVISDARSVLLEAIRKGIQLRKVEEQREQEAKHERIENDVATILSRRIAVEYSDSEDDSEFDEVDWLE" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 1253, + "sequence": "MAAQVTLEDALSNVDLLEELPLPDQQPCIEPPPSSLLYQPNFNTNFEDRNAFVTGIARYIEQATVHSSMNEMLEEGQEYAVMLYTWRSCSRAIPQVKCNEQPNRVEIYEKTVEVLEPEVTKLMNFMYFQRNAIERFCGEVRRLCHAERRKDFVSEAYLITLGKFINMFAVLDELKNMKCSVKNDHSAYKRAAQFLRKMADPQSIQESQNLSMFLANHNKITQSLQQQLEVISGYEELLADIVNLCVDYYENRMYLTPSEKHMLLKVMGFGLYLMDGSVSNIYKLDAKKRINLSKIDKYFKQLQVVPLFGDMQIELARYIKTSAHYEENKSRWTCTSSGSSPQYNICEQMIQIREDHMRFISELARYSNSEVVTGSGRQEAQKTDAEYRKLFDLALQGLQLLSQWSAHVMEVYSWKLVHPTDKYSNKDCPDSAEEYERATRYNYTSEEKFALVEVIAMIKGLQVLMGRMESVFNHAIRHTVYAALQDFSQVTLREPLRQAIKKKKNVIQSVLQAIRKTVCDWETGHEPFNDPALRGEKDPKSGFDIKVPRRAVGPSSTQLYMVRTMLESLIADKSGSKKTLRSSLEGPTILDIEKFHRESFFYTHLINFSETLQQCCDLSQLWFREFFLELTMGRRIQFPIEMSMPWILTDHILETKEASMMEYVLYSLDLYNDSAHYALTRFNKQFLYDEIEAEVNLCFDQFVYKLADQIFAYYKVMAGSLLLDKRLRSECKNQGATIHLPPSNRYETLLKQRHVQLLGRSIDLNRLITQRVSAAMYKSLELAIGRFESEDLTSIVELDGLLEINRMTHKLLSRYLTLDGFDAMFREANHNVSAPYGRITLHVFWELNYDFLPNYCYNGSTNRFVRTVLPFSQEFQRDKQPNAQPQYLHGSKALNLAYSSIYGSYRNFVGPPHFQVICRLLGYQGIAVVMEELLKVVKSLLQGTILQYVKTLMEVMPKICRLPRHEYGSPGILEFFHHQLKDIVEYAELKTVCFQNLREVGNAILFCLLIEQSLSLEEVCDLLHAAPFQNILPRVHVKEGERLDAKMKRLESKYAPLHLVPLIERLGTPQQIAIAREGDLLTKERLCCGLSMFEVILTRIRSFLDDPIWRGPLPSNGVMHVDECVEFHRLWSAMQFVYCIPVGTHEFTVEQCFGDGLHWAGCMIIVLLGQQRRFAVLDFCYHLLKVQKHDGKDEIIKNVPLKKMVERIRKFQILNDEIITILDKYLKSGDGEGTPVEHVRCFQPPIHQSLASS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7WFF.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7WFF.json new file mode 100644 index 0000000000000000000000000000000000000000..ed4b5371ebe573662d08a1e882be657d4e323256 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7WFF.json @@ -0,0 +1,155 @@ +{ + "cF": { + "name": "cF", + "chain_names": [ + "c" + ], + "start_res": 1, + "end_res": 204, + "sequence": "MGSVQLSGSGLVASLPPNHSFSHKTKLNKPNSYFFRSKHNAARTKTVRAISTAPASQPPAADEPDEPPAVDFAFVHSVLLPDGTPDVHWRRANGGQKLRDIMLDSNIELYGPYSKPLSNCAGVGTCATCMVEIVNGKELLNPRTDIEKEKLKRKPKNWRLACQTNVGNPDSTGLVVIQQLPEWKAHEWNIPKNIPNDDDLETST" + }, + "jF": { + "name": "jF", + "chain_names": [ + "j" + ], + "start_res": 1, + "end_res": 255, + "sequence": "MATLSMTLSLSAPPRRLSPINTSAFTSTSFRLRTKSSFDSISFSSSTPFSASSLLLHTSYTKRNHRCFSVQSNAEVVTEPQSKITHKVYFDISVGNPVGKLAGRIVIGLYGDDVPQTVENFRALCTGEKGFGYKGSTFHRVIRDFMIQGGDFEKGNGTGGKSVYGRTFKDENFKLSHVGPGVLSMANAGPNTNGSQFFICTIKTSWLDGRHVVFGQVIEGMEVVKLIEEQETDRGDRPRKKVVIADCGQLPMSEA" + }, + "iF": { + "name": "iF", + "chain_names": [ + "i" + ], + "start_res": 1, + "end_res": 217, + "sequence": "MAISTLTLTQSLYTRSFRPTIFFSSSSSSSFSCLCSSSSDCEPKLSVKKRVFGVGLGFLASSILSLTPLDADATRIDYYATVGDPLCEYSYAKSGLGFCDLDVGFGDEAPRGVLVNIHYTARFADGTLFDSSYKRARPLTMRIGVGKVIRGLDQGILGGEGVPPMRVGGKRKLQIPPKLAYGPEPAGCFSGDCNIPGNATLLYDINFVEIYPGSNTR" + }, + "eF": { + "name": "eF", + "chain_names": [ + "e" + ], + "start_res": 1, + "end_res": 212, + "sequence": "MATVTILSPKSIPKVTDSKFGARVSDQIVNVVKCGKSGRRLKLAKLVSAAGLSQIEPDINEDPIGQFETNSIEMEDFKYGYYDGAHTYYEGEVQKGTFWGAIADDIAAVDQTNGFQGLISCMFLPAIALGMYFDAPGEYLFIGAALFTVVFCIIEMDKPDQPHNFEPQIYKLERGARDKLINDYNTMSIWDFNDKYGDVWDFTIEKDDIATR" + }, + "fF": { + "name": "fF", + "chain_names": [ + "f" + ], + "start_res": 1, + "end_res": 238, + "sequence": "MAVSSLSIRCGGFSPTISHKTEILCPNPSLKACCLLSSGGKADSSESTYQKGSGNNWKRRQALVGVGTLVATSIPATLLLAEEIPKSYSPFVDREDGYSYYYPSDWREFDFRAHDSAFKDRYLQLQNVRVRFIPTEKNDIHEVGPMEEVVYDLVKHKFAAPNQVATIYDMKERVEDGKNYYTFEYGLRTPIYATTSFATVAVGNNRYYTLIVGANERRWRKVKKQLQVVADSLKILQI" + }, + "GF": { + "name": "GF", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 176, + "sequence": "MDLPGPIHDFLLVFLGSGLLVGGLGVVLLPNPIFSAFSLGFVLVCISLLYILSNSHFVAAAQLLIYVGAINVLIIFAVMFMNDSEYSTDFNLWTIGNGITSLVCTTILFLLMSTILDTSWYGVIWTTKLNQILEQDLISNSQQIGIHLSTDFFLPFELISIILLVALIGAISVARQ" + }, + "dF": { + "name": "dF", + "chain_names": [ + "d" + ], + "start_res": 1, + "end_res": 161, + "sequence": "MAEAFTSFTFTNLHIPSSYNHSPKQNSGPNHGYWLSNVNEKRERNLMRGSLCVRKALPHDLPLMAVMVQQIEGMRDIITEKHVWHLSDKAIKNVYMFYIMFTCWGCLYFGSAKDPFYDSEEYRGDGGDGTGYWVYETVCISPFLILLGKKEKNLEMHTNYN" + }, + "hF": { + "name": "hF", + "chain_names": [ + "h" + ], + "start_res": 1, + "end_res": 220, + "sequence": "MAHFIDLNSLTNTLPSLPKLPESRKTGKSSGFACRRTEEFQEPDSVQITRRMTLGFAVSIGLTGILGENNVSLAQDNGFWIDGPLPIPPIYNNIVNEKTGTRTFIKKGVYVADIGTKGRMYRVKKNAFDLLAMEDLIGPDTLNYVKKYLRLKSTFLFYDFDNLISAAASEDKQPLTDLANRLFDNFEKLEDAAKTKNLAETESCYKDTKFLLQEVMTRMA" + }, + "FF": { + "name": "FF", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 746, + "sequence": "MEHTYQYSWIIPFIPLPVPILLGVGLLLFPTATKNLRRMWTFLSIFLLSIVMIFSIYLSIQQIFLSCIHQNVWSWTINNEFSFEFGYFIDPLTSIMSILITTVGILVLIYSDNYMSHDQGYLRFFAYMGFFNTSMLGLVTSSNLIQVYFFWELVGMCSYLLIGFWFTRPIAANACQKAFVTNRVGDFGLLLGILGLYWITGSFEFQDLFEIFNNLILNNRVNLLFLTLCAFLLFVGPIAKSAQFPLHVWLPDAMEGPTPISALIHAATMVAAGIFLVARLLPLFIVIPSIMYIISLIGIITVLLGATLALAQKDIKRGLAYSTMSQLGYMMLALGMGSYRSALFHLITHAYSKALLFLGSGSIIHSMEAIVGYSPDKSQNMILMGGLTKHVPITKTAFLIGTLSLCGIPPLACFWSKDEILNDSLLFSPIFAIIACSTAGLTAFYMFRIYLLTFEGHLNTYFLNYSGKKSGSFYSLSLWGKEEEKKLNKNFGLVPLLTMNNTKRASFFCNKTYKISNNVRNQIFITVENFGLNTRTFYYPHESDNTILFPMLILVLFTLFIGAIGIPFNQEGIDFDILSKFFTPSINLLHKNSQNFVDWYEFLRNATFSVSIAFFGIFIAYCLYKPFYSSLLNLTLLNSFQKWNSKRIHWEKLINFVYNWSYNRGYIDSFFKTSLIESIRRLAKQTTFFDKRIIDGITNGVGITSFFVGEVTKYIGGSRISSYLFLYLSYVLIFLMILFFFYFEKF" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D" + ], + "start_res": 1, + "end_res": 506, + "sequence": "MYLVFTTNDFPWLTIIVVFPISAGSLMLFLPHRGNKVNKWYTICICILELLLTTYAFCYNFKMDDPLIQLSEDYKWIDFFDFYWRMGIDGLSIGTILLTGFITTLATLAAFPVTRDSRFFHFLMLAMYSGQIGSFSSRDLLLFFIMWELELIPVYLLLSMWGGKKRLYSATKFILYTAGSSIFLLIGVLGISLYGSNEPTLNLELLANKSYPVTLEILFYIGFLIAFAVKSPIIPLHTWLPDTHGEAHYSTCMLLAGILLKMGAYGLVRINMELLPHAHSMFSPWLLVVGTIQIIYAASTSPGQRNLKKRIAYSSVSHMGFIIIGISSITDPGLNGAILQIISHGFIGAALFFLAGTSYDRIRLVYLDEMGGMAISIPKIFTMFTILSMASLALPGMSGFIAEFIVFFGIITSQKYFLISKIFIIFVMAIGMILTPIYLLSMLRQMFYGYKLINIKNFSFFDSGPRELFLSISILLPIIGIGIYPDFVLSLASDKVESILSNYFYG" + }, + "bF": { + "name": "bF", + "chain_names": [ + "b" + ], + "start_res": 1, + "end_res": 348, + "sequence": "MASLISFSLLPKPKAVRSSISAPQTQTINTEKLEDKFGRKGIKFSESNNIPMVELKVRNGSSLKLSLSDAHVLSYKPKVYWKDEGFEEVLYTVDGDESRGGVGVVIVNGEEPKGGSSVISGCDWSVKDTDSDAIDALQIELSCTAGVLDITYIVSLYPVSMATALVVKNNGRKPVTLKPGIMSYLRFKKRSGAGIQGLKGCSYCPNPPLSSPFELLSPSEAMKAESSGWFGSEEGEKPGIWAVEDSVITLLEKKMSRIYGAPPAERLKAVYNTPPSKFETIDQGRGLFFRMIRIGFEEMYVGSPGSMWDKYGKQHYFVCTGPTSMLVPVDVASGETWRGAMVIEHDNL" + }, + "gF": { + "name": "gF", + "chain_names": [ + "g" + ], + "start_res": 1, + "end_res": 190, + "sequence": "MSSFTTTNTPPPYLLRKIYHRRVNQPFSVVCCTGEPQQDIFTRRRTLTSLITFTVIGGATSSALAQEKWGTRSFIKEKYFMPGLSPEDAAARIKQTAEGLRDMREMLDHMSWRYVIFYIRLKQAYLSQDLTNAMNILPESRRNDYVQAANELVENMSELDFYVRTPKVYESYLYYEKTLKSIDNVVEFLA" + }, + "aF": { + "name": "aF", + "chain_names": [ + "a" + ], + "start_res": 1, + "end_res": 461, + "sequence": "MASSLPLLPKPISPFFKTPPFSTSKPLVFLNFQTRLTSRSSDVSVNLKKKNNPWLDPFDSGEDPDNEYGSLFADGKQDEDPRPPDNPDNPYGFLKFPKGYTVELASLPLKIRGDVRRCCCVISGGVYENLLFFPTIQLIKDRYPGVQVDILTTERGKQTYELNKNVRWANVYDPDDHWPEPAEYTDMIGLLKGRYYDMVLSTKLAGLGHAAFLFMTTARDRVSYIYPNVNSAGAGLMLSETFTAENTNLSELGYSMYTQMEDWLGRPFRSVPRTPLLPLRVSISRKVKEVVAAKYRNAGAVTGKFIVIHGIESDSKASMQSKGDADSLLSLEKWAKIIKGVRGFKPVFVIPHEKERENVEDFVGDDTSIVFITTPGQLAALINDSAGVIATNTAAIQLANARDKPCIGLFSSEEKGKLFVPYAEEKSNCVIIASKTGKLADIDIGTVKNAMQVFEGSLALV" + }, + "EF": { + "name": "EF", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 101, + "sequence": "MILEHVLVLSAYLFLIGLYGLITSRNMVRALMCLELILNAVNMNFVTFSDFFDNSQLKGEIFCIFVIAIAAAEAAIGLAIVSSIYRNRKSIRINQSTLLNK" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B" + ], + "start_res": 1, + "end_res": 512, + "sequence": "MIWHVQNENFILDSTRIFMKAFHLLLFDGSFIFPECILIFGLILLLMIDSTSDQKDIPWLYFISSTSFVMSITALLFRWREEPMISFSGNFQTNNFNEIFQFLILLCSTLCIPLSVEYIECTEMAITEFLLFILTATLGGMFLCGANDLITIFVAPECFSLCSYLLSGYTKKDIRSNEATMKYLLMGGASSSILVHGFSWLYGSSGGEIELQEIVNGLINTQMYNSPGISIALIFITVGIGFKLSLAPSHQWTPDVYEDSPTPVVAFLSVTSKVAASASATRIFDIPFYFSSNEWHLLLEILAILSMIFGNLIAITQTSMKRMLAYSSIGQIGYVIIGIIVGDSNGGYASMITYMLFYIAMNLGTFACIILFGLRTGTDNIRDYAGLYTKDPFLALSLALCLLSLGGLPPLAGFFGKLHLFWCGWQAGLYFLVSIGLLTSVLSIYYYLKIIKLLMTGRNQEITPHMRNYRISPLRSNNSIELSMIVCVIASTIPGISMNPIIAIAQDTLFSF" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 120, + "sequence": "MFLLYEYDIFWAFLLISSAIPVLAFLISGVLSPIRKGPEKLSSYESGIEPIGDAWLQFRIRYYMFALVFVVFDVETVFLYPWAMSFDVLGVSAFIEAFIFVLILILGLVYAWRKGALEWS" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 360, + "sequence": "MIIYATAVQTINSFVKLESLKEVYGLIWIFVPIFSLVLGIITGVLVIVWLEREISAGIQQRIGPEYAGPLGILQALADGTKLLFKENLRPSRGNTPLFSIGPSIAVISILLSYSVIPFSNHLVLADLNIGIFLWIAISSIAPIGLLMSGYGSNNKYSFLGGLRAAAQSISYEIPLTLCVLSISLLSNSLSTVDIVEAQSKYGFWGWNLWRQPIGFIIFLISSLAECERLPFDLPEAEEELIAGYQTEYSGIKFGLFYVASYLNLLISSLFVTVLYLGGWNISIPYISILELFQRDQIFGTTIGIFITLAKTYLFLFVSIATRWTLPRLRMDQLLNLGWKFLLPISLGNLLLTTSFQLFSL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7Z15.json b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7Z15.json new file mode 100644 index 0000000000000000000000000000000000000000..7d4213999605941cd8e321823d1c1673a6a5b53b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/pdb_infos/7Z15.json @@ -0,0 +1,62 @@ +{ + "IF": { + "name": "IF", + "chain_names": [ + "I", + "J" + ], + "start_res": 1, + "end_res": 291, + "sequence": "MNQPLLSVNNLTHLYAPGKGFSDVSFDLWPGEVLGIVGESGSGKTTLLKSISARLTPQQGEIHYENRSLYAMSEADRRRLLRTEWGVVHQHPLDGLRRQVSAGGNIGERLMATGARHYGDIRATAQKWLEEVEIPANRIDDLPTTFSGGMQQRLQIARNLVTHPKLVFMDEPTGGLDVSVQARLLDLLRGLVVELNLAVVIVTHDLGVARLLADRLLVMKQGQVVESGLTDRVLDDPHHPYTQLLVSSVLQNENLYFQGQFGSWSHPQFEKGGGSGGGSGGGSWSHPQFEK" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D", + "H" + ], + "start_res": 1, + "end_res": 281, + "sequence": "MANLSGYNFAYLDEQTKRMIRRAILKAVAIPGYQVPFGGREMPMPYGWGTGGIQLTASVIGESDVLKVIDQGADDTTNAVSIRNFFKRVTGVNTTERTDDATLIQTRHRIPETPLTEDQIIIFQVPIPEPLRFIEPRETETRTMHALEEYGVMQVKLYEDIARFGHIATTYAYPVKVNGRYVMDPSPIPKFDNPKMDMMPALQLFGAGREKRIYAVPPFTRVESLDFDDHPFTVQQWDEPCAICGSTHSYLDEVVLDDAGNRMFVCSDTDYCRQQSEAKNQ" + }, + "KF": { + "name": "KF", + "chain_names": [ + "K", + "L" + ], + "start_res": 1, + "end_res": 226, + "sequence": "MINVQNVSKTFILHQQNGVRLPVLNRASLTVNAGECVVLHGHSGSGKSTLLRSLYANYLPDEGQIQIKHGDEWVDLVTAPARKVVEIRKTTVGWVSQFLRVIPRISALEVVMQPLLDTGVPREACAAKAARLLTRLNVPERLWHLAPSTFSGGEQQRVNIARGFIVDYPILLLDEPTASLDAKNSAAVVELIREAKTRGAAIVGIFHDEAVRNDVADRLHPMGASS" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B", + "F" + ], + "start_res": 1, + "end_res": 194, + "sequence": "MTLETAFMLPVQDAQHSFRRLLKAMSEPGVIVALHQLKRGWQPLNIATTSVLLTLADNDTPVWLSTPLNNDIVNQSLRFHTNAPLVSQPEQATFAVTDEAISSEQLNALSTGTAVAPEAGATLILQVASLSGGRMLRLTGAGIAEERMIAPQLPECILHELTERPHPFPLGIDLILTCGERLLAIPRTTHVEVC" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C", + "G" + ], + "start_res": 1, + "end_res": 354, + "sequence": "MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPDEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEKNHG" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "E" + ], + "start_res": 1, + "end_res": 150, + "sequence": "MHADTATRQHWMSVLAHSQPAELAARLNALNITADYEVIRAAETGLVQIQARMGGTGERFFAGDATLTRAAVRLTDGTLGYSWVLGRDKQHAERCALIDALMQQSRHFQNLSETLIAPLDADRMARIAARQAEVNASRVDFFTMVRGDNA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/runtimes/duration_combfold.json b/scripts/paper_resources/figures/data/benchmark1/runtimes/duration_combfold.json new file mode 100644 index 0000000000000000000000000000000000000000..54c6bd9f76281a90364c5cf667041f4c9a23dc22 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/runtimes/duration_combfold.json @@ -0,0 +1 @@ +{"ptm_7K36_BF_BF": ["dup", [], ["1000.9s", "819.6s", "818.4s", "819.3s", "817.4s"]], "multimer_7K36_AF_BF": ["3175.6s", "2738.9s", "2628.4s", "2572.4s", "2566.5s"], "ptm_7K36_BF_IF": ["dup", [], []], "ptm_7K36_AF_BF": ["dup", ["877.6s", "669.1s", "668.9s", "669.2s", "668.8s"], ["4345.1s"]], "multimer_7K36_CF_IF": ["1871.8s", "1585.0s", "1603.7s", "1587.8s", "1600.5s"], "multimer_7K36_BF_HF": ["432.1s", "270.8s", "270.6s", "270.8s", "270.6s"], "ptm_7K36_HF_IF": ["dup", ["629.6s", "432.6s", "432.4s", "432.7s", "432.7s"], ["609.0s", "427.5s", "427.9s", "428.0s", "427.7s"]], "multimer_7K36_HF_IF": ["557.3s", "366.9s", "367.4s", "366.9s", "367.2s"], "multimer_7K36_BF_BF": ["6469.2s", "5966.0s", "4813.6s", "5204.4s", "5013.0s"], "multimer_7K36_AF_CF": ["1131.2s", "892.2s", "893.9s", "894.0s", "893.5s"], "multimer_7K36_BF_IF": ["dup", ["9730.5s", "9397.6s", "10787.4s", "11330.7s", "12813.5s"], 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a/scripts/paper_resources/figures/data/benchmark1/runtimes/duration_simple.json b/scripts/paper_resources/figures/data/benchmark1/runtimes/duration_simple.json new file mode 100644 index 0000000000000000000000000000000000000000..b429329aca15e6c3528b6a71f011ccc442437edb --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/runtimes/duration_simple.json @@ -0,0 +1 @@ +{"ptm_7K36_AF_BF_BF_BF_BF_BF_CF_HF_IF": [], "multimer_7K36_AF_BF_BF_BF_BF_BF_CF_HF_IF": [], "ptm_7NYR_AF_BF_DF_EF_FF_GF_HF_IF_JF_KF_LF_MF_NF": [], "multimer_7NYR_AF_BF_DF_EF_FF_GF_HF_IF_JF_KF_LF_MF_NF": [], "ptm_7CK6_AF_AF_CF_CF_EF_EF_GF_GF_IF_IF": ["797.8s", "783.8s", "793.2s", "786.5s", "1411.2s"], "multimer_7CK6_AF_AF_CF_CF_EF_EF_GF_GF_IF_IF": ["723.8s", "701.8s", "701.8s", "701.9s", "701.6s"], "ptm_7RJA_AF_AF_BF_BF_CF_CF_DF_DF_FF_FF_GF_GF_HF_HF_IF_IF_KF_KF": [], "multimer_7RJA_AF_AF_BF_BF_CF_CF_DF_DF_FF_FF_GF_GF_HF_HF_IF_IF_KF_KF": [], 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"1975.0s", "1973.6s", "1975.7s", "1973.0s"]} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark1/runtimes/runtime_summary.csv b/scripts/paper_resources/figures/data/benchmark1/runtimes/runtime_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..e80b4fc8b3f42ddfced403a68281bc356162f99b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark1/runtimes/runtime_summary.csv @@ -0,0 +1,36 @@ +PDB ID, #subunits, #unique subunits, AFM runtime, CombFold pairs average, CombFold groups average, CombFold pairs total, CombFold Groups total, CombFold assembly runtime +6F0K, 7, 7, 4232.64, 1254.6073333333336, 741.8755555555556, 18819.110000000004, 6676.88, 73.3 +6I3M, 16, 8, -, 1180.6079591836733, 1120.135, 16528.511428571426, 13441.62, 624.0 +6K15, 13, 12, -, 1816.9092307692308, -, 47239.64, -, - +6QLF, 8, 8, 3432.28, 281.03277777777777, 2985.5456410256415, 5058.59, 38812.09333333334, 162.9 +6RD7, 18, 9, 7045.94, 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\ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7ARC.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7ARC.json new file mode 100644 index 0000000000000000000000000000000000000000..bd6b20d95b32d2f35434faaae8707f4eff50d673 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7ARC.json @@ -0,0 +1,130 @@ +{ + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MSKAVAAAKGADFIVSKVDTVVNWARAGSMWPMTFGLACCAVEMMHAGASRYDLDRFGIIFRPSPRQSDVMIVAGTLTNKMAPALRKVYDQMPEPKWVVSMGSCANGGGYYHYSYSVVRGCDRVVPVDVYVPGCPPTAEGLLYGLLQLQKKIYRSKNTQLWWNK" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MSYCYARKMTDKDYIAYDNIKNFGDNYLTDYIIKTVPKYVTMAVNGPAQSSVLYQEPTIYTTPEHIYALCAFLRDHVNLQYKTLIDITAVDYPERSARFEVVYHLLSPRLNNRIRIKVVVDEVTSVPSVSRIWNAANWFERETWDMFGVFFSNHPDLRRVLTDYGFTGHPLRKDFPLTGYTEVRYDYGKKRVISEPLELTQEFRYFDFSSPWDTLSR" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MKPLTPSKVSNFTINFGPQHPAAHGVLRLVLEMDGEIIKRADPHIGLLHRGTEKLLEYKTYNQGIPYFDRLDYVSMMCMEHSYVLAIEQLLNVAVPLRGQYIRVLFSEITRIMNHILAITCHSMDVGALTPFLWAFEEREKLFEFYERVSGARMHAAYFRVGGVAQDLPIGLLRDIYDWSRQFASRVDEMEELLTGNRIWKERTIDVGLVTAQQAWDWGCSGPILRGSGIDWDLRKNQPYDVYGRMDFNVPIAGHGDCYDRYLVRVQEMRESLRIIYQCLNEMPDGLYKTPDQKVSPPSRGQMKQSMESLIHHFKLFSEGYHVPAGETYRAVEAPKGEFGVYLVSRGGNRPYRCKIRSPGYAHLQMLDMVAKGAMLADVVTIIGTLDVVFGEIDR" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MFSRFTSLVVRAAVVASSHNKAATPIISVTLPSLRSFATNSTDVFNVHHDTPENNKDTKFDFTEANYKLVNKIMSNYPSNYKASAMIPLLDLAQQQNGGVVSLAVMNRVAQILEVPPIKVYEVATFFTMFNRSKMGKYHVCICGTTPCRLQGAQKIEEAITKHLGVGIGQTTADGTFTLGEMECMGACVNAPMIAVADYRNGVEGFSYNYYEDLTPQDAVNILEKLKKGEKPKLGSQHRQTAEPAGAVVGDKWIPSSGEQTLMGELPGPYCRDLSK" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MQRSTGAALRFAGFRSRCLSLLRTFSTQAPPAAAPEKTTFGGLRDQDRIFTNIYGRHDPYIKGAEARGDWYMTKDLVGKGRDWIIDQIKKSGLRGRGGAGFASGLKWSFMPKVSDGRPSYLVVNGDESEPGTCKDREIMRHEPHKLVEGCLVAGTAMGARAGYIYIRGEFVNERKAVERAVAEAYAKGYLGKNACGSGVDFDLFVHYGAGAYICGEETALIESLEGKQGKPRLKPPFPAGMGLYGCPTTVTNVETVAVSPTILRRGPEWFSSFGRKNNAGTKLFAISGHVNRPVTVEEEMSIPLRELIERHAGGVRGGWDNLLAIIPGGSSVPLLPKKMCDDVIMDFDALRTAQSGLGTAAVIVMNKDTDVIDAIARLSYFYKHESCGQCTPCREGTGWLYDIMSRMRKGDARLEEIDMLWEITKQIEGHTICALGDAAAWPVQGLIRHFRSEMEDRIKNADQQRISAH" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MISKKAIQAISQLGAKQPAVRAISSSVSALNQAAAAPALPADKMEVFVNGEAVVVPKNFTVLQACDAAGVDVPRFCYHQRLSIAGNCRMCLVEIEKAPKPVASCAFPAGPGMKIKTDTPVIKKAREGVMEFLLINHPLDCPICDQGGECDLQDQAMIFGSDRSRFIEYKRAVADKNLGPLIKTSMNRCIHCTRCVRFTHEVAGTSELGITGRGRDSEVGTYIEKLHSSELSGNVIDLCPVGALLSKPYAFTARSWELKGTETIDVSDALGSNIKVDCRGTEVMRITPRLNDAINEEWLSDKGRFQYDGLKRQRLNTPLVKGAKGLENATWSAAFDAIRTAIAGAKGNELKAIAGKLADAESMIALKDLFNKLGSGNLIHEDGSATLSADVRSSYIANTTIASIEKADVILLVGTNPRFESPVFNARLRKVFLDGAKVGLVGEKVDLTYAYQHLGADVAALESLASGKGAFFEALKGAKNPVVIVGSSVLRRDDREAVLKTVNDLVDAAGVVKEGWNGFNVLHDNASRVAALDIGFVPSASARTNPVPAKVVYLLGSDDFKDEEIPADAFVIYQGHHGDKGAARANVVLPGAAYTEKASLFANTEGRVQTTRTAVPVLGDAREDWKIIRALSEVVGQQLPYDSQPQVRARLAEVAPHFAEIGKAESALWLNGQYFKGVKDLVAKAARSTASLATNISNYYMTDAISRASRTMAKCTAVRQQ" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MSLINRAAQRLLSMPSVSSMGGLTQFTRSMGTERRPGQSGAWKQVDKQRYSSEWEQDPTFKQVPKNVSEVLDDSVSVLFLTDIVRGMMYSASGFFDDKVTILYPFEKGAVSPRFRGEHALRRYPTGEERCISCKLCEAICPAQAITIEAEEREDGSRKTTRYDIDMTKCIYCGFCQEACPVDAIVEGPNFEFSTETREELLYDKQKLLENGDKWEQEIAANLRTESLYR" + }, + "PDF": { + "name": "PDF", + "chain_names": [ + "P" + ], + "start_res": 1, + "sequence": "MSTLKPFDLNANNAVRNGPGGRSSIGGVVATVFGANGFIGSYVVNEISKRGNQVVCPYRCNENKVQPLKQMGDLGQVVLLPEFDIHDDEYIRRAISRSNVVINCVGIRQETKNYSYKDVHVDFPTRLAKIVAESGKVERFIQVSEMGADVSHASRRLQTKAVGDEAIMKYIPDATIIRPGNVVGIEDYFYNNLIFQLSYTIVAPVINNGANKVQPTYILDVADAVVKILKDKKTSGKTYYLGGPETLTMRQIYDHLIDTLRLSNDDTVNLRYELAKMLYKPLDTLRTKLPEFPFLGFMMSSDYAEEQVADSVAPAGSLGYKDLSISPAKVTEGLAIEGVRFIRVGGYDWGDMNKVSSNIPEHIRKYYNLK" + }, + "QDF": { + "name": "QDF", + "chain_names": [ + "Q" + ], + "start_res": 1, + "sequence": "MLRKAVSTLFNLEKRVLYQQAGFATAPQDFSLAMKKADEIYSGKTVKAGDIGFSAGVPLETYNRKVRIFCPAKAASQSGLGRTLHPSSKAPQWKIVFENLSKWENPLMGWTSTADPLENVGRSTLLFYTKEEAAAFCAKHGWEYVVDEPNPRKHIRQKRYLGYGDNYSIKRKGVPDLAHLPSNRS" + }, + "RDF": { + "name": "RDF", + "chain_names": [ + "R" + ], + "start_res": 1, + "sequence": "MSFVRSSFSLVRRFASEAVIAEKNKIPETVGGAAFKGDLRGTSAVGLGDGLYSHTSKWMQGNGKSPMDYINEVEPIKVKGLVVASHGSDDPALGCPVEYISLKGTSYENPAVCKYTGNRYYSDCWKHGAHHH" + }, + "SDF": { + "name": "SDF", + "chain_names": [ + "S" + ], + "start_res": 1, + "sequence": "MAWKTALTTTFQELRITLSQSSSSSAGAREFVLGQYAELKAANPLLPILVRESNAAQASLTARYDFGVEKKVSIENDSASGILSKLEGLVKHGQSLAK" + }, + "UDF": { + "name": "UDF", + "chain_names": [ + "U" + ], + "start_res": 1, + "sequence": "MAFLTSALRSAVLSNLRVAASTVEFKSISVVSAFTRNFSSFLPKEEVESRIIAQVKEQNLAAGIKVELSSRFDKDLGLDSLDKVELLISLEEDFGVEVPDAEIDKIHTVEDAVNFFISNPSS" + }, + "VDF": { + "name": "VDF", + "chain_names": [ + "V" + ], + "start_res": 1, + "sequence": "MIRNISSRFSTCLRQALPSASSNRTFKAVADVEIDFSNRAVLKKYVGVDHLSKEQGTKAKFIVSLNSLLEAVKSVPETAEYRKAIEATCQYRLKVCGENNSDAAIEEVLDAHLEELIAESKEELRILPVLLESKPWDVPADYSAPVFDYVDASTILDKK" + }, + "WDF": { + "name": "WDF", + "chain_names": [ + "W" + ], + "start_res": 1, + "sequence": "MTSRFAYVAKAAAPAAPVTCQKARNLYLEACRCLPFIHRLHKLEEITSLKEMRLIIKDKFRVNSPVTDSRVTDLLIFKGREELETYLFMYKQRHHAITEYIEPYQIKKLLIERKSSNSAFLDSFYEKAYPLVHSKYA" + }, + "qDF": { + "name": "qDF", + "chain_names": [ + "q" + ], + "start_res": 1, + "sequence": "MSLTKYLNNLVSTSGKKSLAGFFVSWEFAKMIVDGNLHNNVVRPQSGAQVGIDKFGNKYFEDNEESYGRRRWIVFADKFDYKISSIPPEWHGWLNYINDYKPSDYETIDNKKPMYHAEWTISATGTQECYNPKGSWFNPAKRNWKKVEIWQPPQV" + }, + "rDF": { + "name": "rDF", + "chain_names": [ + "r" + ], + "start_res": 1, + "sequence": "MSGILKTVQSIFYSVGLKEPWKMTGIRSLPDFEYYLPFGLTYRGISPGNQPIKAVVPHDVPKLVYDIKYFARDYRRNNSYTVRSVDSKTPFDYSKVFGSAPLKPADVKTVRIPEVMPHRGC" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7E8T.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7E8T.json new file mode 100644 index 0000000000000000000000000000000000000000..926a18079844e246f082194ab2d17dfe44f45df6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7E8T.json @@ -0,0 +1,91 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MSLRPCFVSLIDESDKPILIYVPNEAENEMNDVLKYNVLSNISLDYFESALVEWHSLDSKPLLKSIFQLEGVSVFAMLIKQTGLKIVIGFEQKSLSGADDEFEAINQIFETVRKIYIRVKCNPLLVSGDEKSIIKSLERKFDELFISTEVEL" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MSSTHSNNVGHPQSSPQGPLTEQQRAQQQYQIFENSLPKVSQSVYQMLLNEMVPLAMGIERQISGDVISSDSNVTSENGNINNMIKRLKIEEHHTVDIIRSHNLIHELYKADEEEKEKVLARLRNIGFQIGLKLSELLIFSNNPNLKFKEMDLLLIMKFICRDVWKQIFGKQIDNLKTNHRGTFYLLDYDYRPIQSFSLEEDAKNEELKMIEPFLEIPVGIIRGVLSSLGYSSEEVICLASFIDRPTDRPKTAFPKGVSFHVQVTMPQ" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "F" + ], + "start_res": 1, + "sequence": "MVSTTQSRSLKAMGEEIWKNKTEKINTELFTLTYGSIVAQLCQDYERDFNKVNDHLYSMGYNIGCRLIEDFLARTALPRCENLVKTSEVLSKCAFKIFLNITPNITNWSHNKDTFSLILDENPLADFVELPMDAMKSLWYSNILCGVLKGSLEMVQLDCDVWFVSDILRGDSQTEIKVKLNRILKDEIPIGED" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MGIYSFWIFDRHCNCIFDREWTLASNSASGTINSKQNEEDAKLLYGMIFSLRSITQKLSKGSVKNDIRSISTGKYRVHTYCTASGLWFVLLSDFKQQSYTQVLQYIYSHIYVKYVSNNLLSPYDFAENENEMRGQGTRKITNRNFISVLESFLAPMVNQ" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MAIETILVINKSGGLIYQRNFTNDEQKLNSNEYLILASTLHGVFAIASQLTPKALQLTQQTNIENTIPYIPYVGMSSNRSDTRNGGGNNNKHTNNEKLGSFKGDDFFKEPFTNWNKSGLRQLCTDQFTMFIYQTLTGLKFVAISSSVMPQRQPTIATTDKPDRPKSTSNLAIQIADNFLRKVYCLYSDYVMKDPSYSMEMPIRSNLFDEKVKKMVENLQ" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MSQRIIQPSASDQQFPGKSDGYEYTVGPKQAITSEASTTYIPSRIYSESLLFKRQEASLSAMAFLFQEMISQLHRTCKTAGDFETKLSDYGHNIGIRLLELLNFRASSSPSSLPRASAFLSQNESSSKLSNASNSPGMLANSSTATSASANERLQEKQTESLSNYITKMRRRDLKILDILQFIHGTLWSYLFNHVSDDLVKSSERDNEYMIVDNFPTLTQFIPGENVSCEYFVCGIIKGFLFNAGFPCGVTAHRMPQGGHSQRTVYLIQFDRQVLDREGLRFG" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H" + ], + "start_res": 1, + "sequence": "MPQYFAIIGKKDNPVYEIEFTNAENPQGFPQDLKELNPFILHASLDIVEDLQWQINPTSQLNGNGGNGSNGGGGFLRSRAVNNTDNCYLGKVDHFYGLAITAYISYSGMKFVMIHGNSANSSVVIDDNNMRSFYQEVHELYVKTLMNPFYKITDPIRSPAFDSRVRTLARKHLSK" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MDKEIYCGSVPVSYFDPFDLFESLRPEFQQILPLDNIHWKAFDGTVRTVNRLPIELIPEGRGEADKSNDEQPFIRFLIVNCISIDQYRAKVRPLVRQWLPNLESVSSSTGEKMIYKPIILLYANSEVVDSNLFKSVSLMEKFGKDFPHVQTLEVRSVYRSPKERQEFWNQFSQKIKASVLSIFQKRLTHLQHSLANLQKGNNFEEQLLTREKLYELYVVFNILEDASLELQKIKKEILRRNMNMPDGKLQVPFESSSKSDESLGSIIIEGTLDKFQLHKYFFIRRLRLLKLEDQTLTAFVGAFQLIKNFIESISIEYRKSVRLLEFKHYFITSMLSYFEFENVSNPLLCEIKAELLMLKRDNWVQGVMATSGYRLMDKNYPNSDVKYKFDLLKETFVDETVFQENFLTLTKEILSLFNKCEGKRQRIVDILSIEIGLLYYQGKKYEEAVSLFLSCYEYYTQTNKNSIGLKILQVFIDSLSHCPKLDVLQIDGESVSASAVLTNAFLNILKLCKDNDSKEIWWKKFMDLQMKNNIHLMYPLDGLFEVTLNSKVHLARANVSAIEVNLKSYGFPEDISTKTMRLSLKNMGGDVIVFGASDFLLKKGENKLILECRDIMYGEFSLLSFEIIVEGITFVKEFPENQDEFIVVPEIYCKESTKVLVKQAHNLNLGEYALELKSVQSDALESLQVEVEVQKNIGNMKNLPVSFSMDEIQARKRYNTPFENVRLEYYLLDQITAFDLIIKTSFTKKNDQGTFGETKKVRIQCYLQLSVSVEDIFKKDIFFFKFLLNSSVREEPVILYSSELSAPDTRNDYNIRGDYIATTPALITFDGNESFINCYEITANNNFDSKDIFNLKVRYNTLKEQLDCFITDAVLIEGDVEWFILFEKWKTFWELEILKKLKYDYDAFKENRIIRLLKTSIDLNKTKSKIRNLCIEKAVLDKILICLNKVSRGIAVCNTDMDEYVRNLVPKQLTVPVQLPGFEQFFHVQFEQMETSHDALHDTIATIGNSLSYTVIVENLSGQWGQDVIDDGGYIFEILSSNEWLIHGQKRCAIKEKRKEFEVHLIPLKKGYLNFPRVEITNINGKSCRVDHSNAFESILIF" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J" + ], + "start_res": 1, + "sequence": "MNILKHFPSYVGPSKIRTLVIPIGHWTRKEFNNAVQKLSEFNEIHLSDVTPIDSPIFTPQGFPHGKLFFDFLTIDHDDALELFLYDFEPFRKTFVIIGLVNDYSDPLTNLNFMKEKYPTLISPNLVYASSTPTKELEQTIDTMENVFASSPDMQKNIETIMCDIARNFLTALNSYYSSYKHVTLRSPGAIGGNAVLKTTLIRQNSYTSSSSSTPMSAVQSSVSSSSKAGSVTTASKRLSSFEMTTNSLKRSASLKLATTLSTSENRSQQKSLGRQMKILGNFQLLAGRYVDALNSFVDAITTLYKVRDYLWLGSALDGISICFLLLSYLGLSYQIPQIVSLICPVEKLNFESSSTGISPVDSNSKATASTTASSTPRNSISIAAMQSPRNSIMSLSAPALNIDVENINLPLLIKCISDKVLYYYDLSLMHNSEYAPQVVYCEFLLKTLTFMTSCYKSSEFSKDVLDNIVKNQHRALSDIPNSPMFPRFEVYFYSNKLFELQLKEMQVEAQIKIYSTMAEVYRLLGYKRKQLFVLRLLMVALLATPNKIAWHPDYRTLIDTIIELLNINESEAKINVDDPSQSTWLILQKKILQLCIKVSRKINDFEYVAKFSSILITKYTHLLNQSEQDALFKEYIQPSITNESITSYWDPFILREVVINRILDSDPTSNEIPLESDVSSLESLENRQKTQDINPQEVFNPFKRVQPTSFVSNNSTKVPILVFLVGDKAEFTCRVQNPFKFDFTINDIQLDEEISEFCEIDRKAVSYSGPYNVKAESIRSITLPLIIKKPTYKKIYEISCLKISILKLPLQKFDIINDSRRSNPVEEEAEYSKCIYGKLKIKILPEQPQLELLSTSKMTRNSWMMLDGTKTDFHITVRNKSLSCAINHIKIIPMNNIEQMLKPDYWKKMPPDDLYIMEKQLDWLSKSCVRIIKLPTVIKPNETITFDLELDNTAVPFNFTGFDLLIEYGMSATDESCIYLKKLSIPYEVTLRRTIEVPSMDIIPLNELFSSQVENVDWIEYVMSKIRAESNLHSRDFILLLLDFRNSWIDGIKLNVQFEDFTSNEYHVEASHTSRIIVPIKKIDYKKYNFENTPIPRIYPGRQFIQSGLNEEQTIEMRQKFWCREHIISKLKCNWKLTTDQSVTGSVDFNKFIEKFDHKMVYTIYPGRLFYGVQLLLDEPKVKVGEIINLKIITEPTSTCRRKQNSTVNFLDIVIFDSKTSKILPRSNRRILYNGSLTKPISTTKVSEINLEIIPIEKGRYEFSVCISKSNNQDGIIQFDSENVILSVI" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K" + ], + "start_res": 1, + "sequence": "MECFVPLRCDLDGSNIEQLRQSHLSRKFIIFDEQLNLWLWFQGNSQENKRFVLQNMIILINEAQVTRTSTIDDYFTQVENNENLWRLKNDCCSKILFKSNVVMNNGYNNQIKFVFEYKSVDANFNNQDSLQDPQAKYTLDKYSSEEILPSFEPVYSWSSAATKSSKNTNNHLEKNNRATHRVSSKNSEVHEADVSRNPNTFTLKLQYPIFSLLNMRLRNISLKSEHCILSSLDFQTSKASEQLTKKFIYPQEHNSFLKLNFQEISYKLIDGTSQIELDPICPLKVPLTAFSYDSISATFKLVLLPKSTQPHRVKITLAYELELHPNLKLPVRTSWETEVTLKRSMPISSTSSQYSSNNNNTNHSASFNGAANNVNSGGLANLRLGGVSSSRFSLGAASTTSLVNSKLSNVKFKFINSNIKVIKGEKFTMRLQIINSSSSPLDLVVYYNNTINPIPSANNVRNSNGINNCGMNNGTIPNSPLTLENQYQLHNKYRKIAEGIILLSNDYKIPVVPPRETYFADLRFIGIMSGYYGTLSGLKVLDLNTNELIEVGNGASVLIQ" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L" + ], + "start_res": 1, + "sequence": "MSNEDYGYDYDYLFKIVLIGDSGVGKSNLLSRFTTDEFNIESKSTIGVEFATRTIEVENKKIKAQIWDTAGQERYRAITSAYYRGAVGALIVYDISKSSSYENCNHWLTELRENADDNVAVGLIGNKSDLAHLRAVPTDEAKNFAMENQMLFTETSALNSDNVDKAFRELIVAIFQMVSKHQVDLSGSGTNNMGSNGAPKGPTISLTPAPKEDKKKKSSNCC" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7OBA.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7OBA.json new file mode 100644 index 0000000000000000000000000000000000000000..d5ca260f5e7f2ba8df7ebbfc5961d531d396e83c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7OBA.json @@ -0,0 +1,114 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MLISKNMPWRRLQGISFGMYSAEELKKLSVKSITNPRYLDSLGNPSANGLYDLALGPADSKEVCSTCVQDFSNCSGHLGHIELPLTVYNPLLFDKLYLLLRGSCLNCHMLTCPRAVIHLLLCQLRVLEVGALQAVYELERILNRFLEENPDPSASEIREELEQYTTEIVQNNLLGSQGAHVKNVCESKSKLIALFWKAHMNAKRCPHCKTGRSVVRKEHNSKLTITFPAMVHRTAGQKDSEPLGIEEAQIGKRGYLTPTSAREHLSALWKNEGFFLNYLFSGMDDDGMESRFNPSVFFLDFLVVPPSRYRPVSRLGDQMFTNGQTVNLQAVMKDVVLIRKLLALMAQEQKLPEEVATPTTDEEKDSLIAIDRSFLSTLPGQSLIDKLYNIWIRLQSHVNIVFDSEMDKLMMDKYPGIRQILEKKEGLFRKHMMGKRVDYAARSVICPDMYINTNEIGIPMVFATKLTYPQPVTPWNVQELRQAVINGPNVHPGASMVINEDGSRTALSAVDMTQREAVAKQLLTPATGAPKPQGTKIVCRHVKNGDILLLNRQPTLHRPSIQAHRARILPEEKVLRLHYANCKAYNADFDGDEMNAHFPQSELGRAEAYVLACTDQQYLVPKDGQPLAGLIQDHMVSGASMTTRGCFFTREHYMELVYRGLTDKVGRVKLLSPSILKPFPLWTGKQVVSTLLINIIPEDHIPLNLSGKAKITGKAWVKETPRSVPGFNPDSMCESQVIIREGELLCGVLDKAHYGSSAYGLVHCCYEIYGGETSGKVLTCLARLFTAYLQLYRGFTLGVEDILVKPKADVKRQRIIEESTHCGPQAVRAALNLPEAASYDEVRGKWQDAHLGKDQRDFNMIDLKFKEEVNHYSNEINKACMPFGLHRQFPENSLQMMVQSGAKGSTVNTMQISCLLGQIELEGRRPPLMASGKSLPCFEPYEFTPRAGGFVTGRFLTGIKPPEFFFHCMAGREGLVDTAVKTSRSGYLQRCIIKHLEGLVVQYDLTVRDSDGSVVQFLYGEDGLDIPKTQFLQPKQFPFLASNYEVIMKSQHLHEVLSRADPKKALHHFRAIKKWQSKHPNTLLRRGAFLSYSQKIQEAVKALKLESENRNGRSPGTQEMLRMWYELDEESRRKYQKKAAACPDPSLSVWRPDIYFASVSETFETKVDDYSQEWAAQTEKSYEKSELSLDRLRTLLQLKWQRSLCEPGEAVGLLAAQSIGEPSTQMTLNTFHFAGRGEMNVTLGIPRLREILMVASANIKTPMMSVPVLNTKKALKRVKSLKKQLTRVCLGEVLQKIDVQESFCMEEKQNKFQVYQLRFQFLPHAYYQQEKCLRPEDILRFMETRFFKLLMESIKKKNNKASAFRNVNTRRATQRDLDNAGELGRSRGEQEGDEEEEGHIVDAEAEEGDADASDAKRKEKQEEEVDYESEEEEEREGEENDDEDMQEERNPHREGARKTQEQDEEVGLGTEEDPSLPALLTQPRKPTHSQEPQGPEAMERRVQAVREIHPFIDDYQYDTEESLWCQVTVKLPLMKINFDMSSLVVSLAHGAVIYATKGITRCLLNETTNNKNEKELVLNTEGINLPELFKYAEVLDLRRLYSNDIHAIANTYGIEAALRVIEKEIKDVFAVYGIAVDPRHLSLVADYMCFEGVYKPLNRFGIRSNSSPLQQMTFETSFQFLKQATMLGSHDELRSPSACLVVGKVVRGGTGLFELKQPLR" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MDPGSRWRNLPSGPSLKHLTDPSYGIPREQQKAALQELTRAHVESFNYAVHEGLGLAVQAIPPFEFAFKDERISFTILDAVISPPTVPKGTICKEANVYPAECRGRRSTYRGKLTADINWAVNGISKGIIKQFLGYVPIMVKSKLCNLRNLPPQALIEHHEEAEEMGGYFIINGIEKVIRMLIMPRRNFPIAMIRPKWKTRGPGYTQYGVSMHCVREEHSAVNMNLHYLENGTVMLNFIYRKELFFLPLGFALKALVSFSDYQIFQELIKGKEDDSFLRNSVSQMLRIVMEEGCSTQKQVLNYLGECFRVKLNVPDWYPNEQAAEFLFNQCICIHLKSNTEKFYMLCLMTRKLFALAKGECMEDNPDSLVNQEVLTPGQLFLMFLKEKLEGWLVSIKIAFDKKAQKTSVSMNTDNLMRIFTMGIDLTKPFEYLFATGNLRSKTGLGLLQDSGLCVVADKLNFIRYLSHFRCVHRGADFAKMRTTTVRRLLPESWGFLCPVHTPDGEPCGLMNHLTAVCEVVTQFVYTASIPALLCNLGVTPIDGAPHRSYSECYPVLLDGVMVGWVDKDLAPGIADSLRHFKVLREKRIPPWMEVVLIPMTGKPSLYPGLFLFTTPCRLVRPVQNLALGKEELIGTMEQIFMNVAIFEDEVFAGVTTHQELFPHSLLSVIANFIPFSDHNQSPRNMYQCQMGKQTMGFPLLTYQDRSDNKLYRLQTPQSPLVRPSMYDYYDMDNYPIGTNAIVAVISYTGYDMEDAMIVNKASWERGFAHGSVYKSEFIDLSEKIKQGDSSLVFGIKPGDPRVLQKLDDDGLPFIGAKLQYGDPYYSYLNLNTGESFVMYYKSKENCVVDNIKVCSNDTGSGKFKCVCITMRVPRNPTIGDKFASRHGQKGILSRLWPAEDMPFTESGMVPDILFNPHGFPSRMTIGMLIESMAGKSAALHGLCHDATPFIFSEENSALEYFGEMLKAAGYNFYGTERLYSGISGLELEADIFIGVVYYQRLRHMVSDKFQVRTTGARDRVTNQPIGGRNVQGGIRFGEMERDALLAHGTSFLLHDRLFNCSDRSVAHVCVKCGSLLSPLLEKPPPSWSAMRNRKYNCTLCSRSDTIDTVSVPYVFRYFVAELAAMNIKVKLDVV" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MAASQAVEEMRSRVVLGEFGVRNVHTTDFPGNYSGYDDAWDQDRFEKNFRVDVVHMDENSLEFDMVGIDAAIANAFRRILLAEVPTMAVEKVLVYNNTSIVQDEILAHRLGLIPIHADPRLFEYRNQGDEEGTEIDTLQFRLQVRCTRNPHAAKDSSDPNELYVNHKVYTRHMTWIPLGNQADLFPEGTIRPVHDDILIAQLRPGQEIDLLMHCVKGIGKDHAKFSPVATASYRLLPDITLLEPVEGEAAEELSRCFSPGVIEVQEVQGKKVARVANPRLDTFSREIFRNEKLKKVVRLARVRDHYIFSVESTGVLPPDVLVSEAIKVLMGKCRRFLDELDAVQMD" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MDDEEETYRLWKIRKTIMQLCHDRGYLVTQDELDQTLEEFKAQFGDKPSEGRPRRTDLTVLVAHNDDPTDQMFVFFPEEPKVGIKTIKVYCQRMQEENITRALIVVQQGMTPSAKQSLVDMAPKYILEQFLQQELLINITEHELVPEHVVMTKEEVTELLARYKLRENQLPRIQAGDPVARYFGIKRGQVVKIIRPSETAGRYITYRLVQ" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MSDNEDNFDGDDFDDVEEDEGLDDLENAEEEGQENVEILPSGERPQANQKRITTPYMTKYERARVLGTRALQIAMCAPVMVELEGETDPLLIAMKELKARKIPIIIRRYLPDGSYEDWGVDELIITD" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MAAGCSEAPRPAAASDGSLVGQAGVLPCLELPTYAAACALVNSRYSCLVAGPHQRHIALSPRYLNRKRTGIREQLDAELLRYSESLLGVPIAYDNIKVVGELGDIYDDQGHIHLNIEADFVIFCPEPGQKLMGIVNKVSSSHIGCLVHGCFNASIPKPEQLSAEQWQTMEINMGDELEFEVFRLDSDAAGVFCIRGKLNITSLQFKRSEVSEEVTENGTEEAAKKPKKKKKKKDPETYEVDSGTTKLADDADDTPMEESALQNTNNANGIWEEEPKKKKKKKKHQEVQDQDPVFQGSDSSGYQSDHKKKKKKRKHSEEAEFTPPLKCSPKRKGKSNFL" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H" + ], + "start_res": 1, + "sequence": "MAGILFEDIFDVKDIDPEGKKFDRVSRLHCESESFKMDLILDVNIQIYPVDLGDKFRLVIASTLYEDGTLDDGEYNPTDDRPSRADQFEYVMYGKVYRIEGDETSTEAATRLSAYVSYGGLLMRLQGDANNLHGFEVDSRVYLLMKKLAF" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MSVMDLANTCSSFQSDLDFCSDCGSVLPLPGAQDTVTCIRCGFNINVRDFEGKVVKTSVVFHQLGTAMPMSVEEGPECQGPVVDRRCPRCGHEGMAYHTRQMRSADEGQTVFYTCTNCKFQEKEDS" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J" + ], + "start_res": 1, + "sequence": "MIIPVRCFTCGKIVGNKWEAYLGLLQAEYTEGDALDALGLKRYCCRRMLLAHVDLIEKLLNYAPLEK" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K" + ], + "start_res": 1, + "sequence": "MEEDQELERKISGLKTSMAEGERKTALEMVQAAGTDRHCVTFVLHEEDHTLGNSLRYMIMKNPEVEFCGYTTTHPSESKINLRIQTRGTLPAVEPFQRGLNELMNVCQHVLDKFEASIKDYKDQKASRNESTF" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L" + ], + "start_res": 1, + "sequence": "MDTQKDVQPPKQQPMIYICGECHTENEIKSRDPIRCRECGYRIMYKKRTKRLVVFDAR" + }, + "MDF": { + "name": "MDF", + "chain_names": [ + "M" + ], + "start_res": 1, + "sequence": "MAAEVLPSARWQYCGAPDGSQRAVLVQFSNGKLQSPGNMRFTLYENKDSTNPRKRNQRILAAETDRLSYVGNNFGTGALKCNTLCRHFVGILNKTSGQMEVYDAELFNMQPLFSDVSVESELALESQTKTYREKMDSCIEAFGTTKQKRALNTRRMNRVGNESLNRAVAKAAETIIDTKGVTALVSDAIHNDLQDDSLYLPPCYDDAAKPEDVYKFEDLLSPAEYEALQSPSEAFRNVTSEEILKMIEENSHCTFVIEALKSLPSDVESRDRQARCIWFLDTLIKFRAHRVVKRKSALGPGVPHIINTKLLKHFTCLTYNNGRLRNLISDSMKAKITAYVIILALHIHDFQIDLTVLQRDLKLSEKRMMEIAKAMRLKISKRRVSVAAGSEEDHKLGTLSLPLPPAQTSDRLAKRRKIT" + }, + "NDF": { + "name": "NDF", + "chain_names": [ + "N" + ], + "start_res": 1, + "sequence": "MEEPQAGDAARFSCPPNFTAKPPASESPRFSLEALTGPDTELWLIQAPADFAPECFNGRHVPLSGSQIVKGKLAGKRHRYRVLSSCPQAGEATLLAPSTEAGGGLTCASAPQGTLRILEGPQQSLSGSPLQPIPASPPPQIPPGLRPRFCAFGGNPPVTGPRSALAPNLLTSGKKKKEMQVTEAPVTQEAVNGHGALEVDMALGSPEMDVRKKKKKKNQQLKEPEAAGPVGTEPTVETLEPLGVLFPSTTKKRKKPKGKETFEPEDKTVKQEQINTEPLEDTVLSPTKKRKRQKGTEGMEPEEGVTVESQPQVKVEPLEEAIPLPPTKKRKKEKGQMAMMEPGTEAMEPVEPEMKPLESPGGTMAPQQPEGAKPQAQAALAAPKKKTKKEKQQDATVEPETEVVGPELPDDLEPQAAPTSTKKKKKKKERGHTVTEPIQPLEPELPGEGQPEARATPGSTKKRKKQSQESRMPETVPQEEMPGPPLNSESGEEAPTGRDKKRKQQQQQPV" + }, + "ODF": { + "name": "ODF", + "chain_names": [ + "O" + ], + "start_res": 1, + "sequence": "MAAPLLHTRLPGDAAASSSAVKKLGASRTGISNMRALENDFFNSPPRKTVRFGGTVTEVLLKYKKGETNDFELLKNQLLDPDIKDDQIINWLLEFRSSIMYLTKDFEQLISIILRLPWLNRSQTVVEEYLAFLGNLVSAQTVFLRPCLSMIASHFVPPRVIIKEGDVDVSDSDDEDDNLPANFDTCHRALQIIARYVPSTPWFLMPILVEKFPFVRKSERTLECYVHNLLRISVYFPTLRHEILELIIEKLLKLDVNASRQGIEDAEETATQTCGGTDSTEGLFNMDEDEETEHETKAGPERLDQMVHPVAERLDILMSLVLSYMKDVCYVDGKVDNGKTKDLYRDLINIFDKLLLPTHASCHVQFFMFYLCSFKLGFAEAFLEHLWKKLQDPSNPAIIRQAAGNYIGSFLARAKFIPLITVKSCLDLLVNWLHIYLNNQDSGTKAFCDVALHGPFYSACQAVFYTFVFRHKQLLSGNLKEGLQYLQSLNFERIVMSQLNPLKICLPSVVNFFAAITNKYQLVFCYTIIERNNRQMLPVIRSTAGGDSVQICTNPLDTFFPFDPCVLKRSKKFIDPIYQVWEDMSAEELQEFKKPMKKDIVEDEDDDFLKGEVPQNDTVIGITPSSFDTHFRSPSSSVGSPPVLYMQPSPL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7OZN.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7OZN.json new file mode 100644 index 0000000000000000000000000000000000000000..75c9b63d36cccb49ef42e5bb7a8bd6320b8ad1a7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7OZN.json @@ -0,0 +1,119 @@ +{ + "AD0": { + "name": "AD0", + "chain_names": [ + "A", + "M" + ], + "start_res": 1, + "sequence": "MHGGGPPSGDSACPLRTIKRVQFGVLSPDELKRMSVTEGGIKYPETTEGGRPKLGGLMDPRQGVIERTGRCQTCAGNMTECPGHFGHIELAKPVFHVGFLVKTMKVLRCVCFFCSKLLVDSNNPKIKDILAKSKGQPKKRLTHVYDLCKGKNICEGGEEMDNKFGVEQPEGDEDLTKEKGHGGCGRYQPRIRRSGLELYAEWKHVNEDSQEKKILLSPERVHEIFKRISDEECFVLGMEPRYARPEWMIVTVLPVPPLSVRPAVVMQGSARNQDDLTHKLADIVKINNQLRRNEQNGAAAHVIAEDVKLLQFHVATMVDNELPGLPRAMQKSGRPLKSLKQRLKGKEGRVRGNLMGKRVDFSARTVITPDPNLSIDQVGVPRSIAANMTFAEIVTPFNIDRLQELVRRGNSQYPGAKYIIRDNGDRIDLRFHPKPSDLHLQTGYKVERHMCDGDIVIFNRQPTLHKMSMMGHRVRILPWSTFRLNLSVTTPYNADFDGDEMNLHLPQSLETRAEIQELAMVPRMIVTPQSNRPVMGIVQDTLTAVRKFTKRDVFLERGEVMNLLMFLSTWDGKVPQPAILKPRPLWTGKQIFSLIIPGHINCIRTHSTHPDDEDSGPYKHISPGDTKVVVENGELIMGILCKKSLGTSAGSLVHISYLEMGHDITRLFYSNIQTVINNWLLIEGHTIGIGDSIADSKTYQDIQNTIKKAKQDVIEVIEKAHNNELEPTPGNTLRQTFENQVNRILNDARDKTGSSAQKSLSEYNNFKSMVVSGAKGSKINISQVIAVVGQQNVEGKRIPFGFKHRTLPHFIKDDYGPESRGFVENSYLAGLTPTEFFFHAMGGREGLIDTAVKTAETGYIQRRLIKSMESVMVKYDATVRNSINQVVQLRYGEDGLAGESVEFQNLATLKPSNKAFEKKFRFDYTNERALRRTLQEDLVKDVLSNAHIQNELEREFERMREDREVLRVIFPTGDSKVVLPCNLLR" + }, + "AD1": { + "name": "AD1", + "chain_names": [ + "A", + "M" + ], + "start_res": 986, + "sequence": "MIWNAQKIFHINPRLPSDLHPIKVVEGVKELSKKLVIVNGDDPLSRQAQENATLLFNIHLRSTLCSRRMAEEFRLSGEAFDWLLGEIESKFNQAIAHPGEMVGALAAQSLGEPATQMTLNTFHYAGVSAKNVTLGVPRLKELINISKKPKTPSLTVFLLGQSARDAERAKDILCRLEHTTLRKVTANTAIYYDPNPQSTVVAEDQEWVNVYYEMPDFDVARISPWLLRVELDRKHMTDRKLTMEQIAEKINAGFGDDLNCIFNDDNAEKLVLRIRIMNSDENKMQEEEEVVDKMDDDVFLRCIESNMLTDMTLQGIEQISKVYMHLPQTDNKKKIIITEDGEFKALQEWILETDGVSLMRVLSEKDVDPVRTTSNDIVEIFTVLGIEAVRKALERELYHVISFDGSYVNYRHLALLCDTMTCRGHLMAITRHGVNRQDTGPLMKCSFEETVDVLMEAAAHGESDPMKGVSENIMLGQLAPAGTGCFDLLLDAEKCKYGMEIPTNIPGLGAAGPTGMFFGSAPSPMGGISPAMTPWNQGATPAYGAWSPSVGSGMTPGAAGFSPSAASDASGFSPGYSPAWSPTPGSPGSPGPSSPYIPSPGGAMSPSYSPTSPAYEPRSPGGYTPQSPSYSPTSPSYSPTSPSYSPTSPNYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPNYSPTSPNYTPTSPSYSPTSPSYSPTSPNYTPTSPNYSPTSPSYSPTSPSYSPTSPSYSPSSPRYTPQSPTYTPSSPSYSPSSPSYSPTSPKYTPTSPSYSPSSPEYTPTSPKYSPTSPKYSPTSPKYSPTSPTYSPTTPKYSPTSPTYSPTSPVYTPTSPKYSPTSPTYSPTSPKYSPTSPTYSPTSPKGSTYSPTSPGYSPTSPTYSLTSPAISPDDSDEEN" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B", + "N" + ], + "start_res": 1, + "sequence": "MYDADEDMQYDEDDDEITPDLWQEACWIVISSYFDEKGLVRQQLDSFDEFIQMSVQRIVEDAPPIDLQAEAQHASGEVEEPPRYLLKFEQIYLSKPTHWERDGAPSPMMPNEARLRNLTYSAPLYVDITKTVIKEGEEQLQTQHQKTFIGKIPIMLRSTYCLLNGLTDRDLCELNECPLDPGGYFIINGSEKVLIAQEKMATNTVYVFAKKDSKYAYTGECRSCLENSSRPTSTIWVSMLARGGQGAKKSAIGQRIVATLPYIKQEVPIIIVFRALGFVSDRDILEHIIYDFEDPEMMEMVKPSLDEAFVIQEQNVALNFIGSRGAKPGVTKEKRIKYAKEVLQKEMLPHVGVSDFCETKKAYFLGYMVHRLLLAALGRRELDDRDHYGNKRLDLAGPLLAFLFRGMFKNLLKEVRIYAQKFIDRGKDFNLELAIKTRIISDGLKYSLATGNWGDQKKAHQARAGVSQVLNRLTFASTLSHLRRLNSPIGRDGKLAKPRQLHNTLWGMVCPAETPEGHAVGLVKNLALMAYISVGSQPSPILEFLEEWSMENLEEISPAAIADATKIFVNGCWVGIHKDPEQLMNTLRKLRRQMDIIVSEVSMIRDIREREIRIYTDAGRICRPLLIVEKQKLLLKKRHIDQLKEREYNNYSWQDLVASGVVEYIDTLEEETVMLAMTPDDLQEKEVAYCSTYTHCEIHPSMILGVCASIIPFPDHNQSPRNTYQSAMGKQAMGVYITNFHVRMDTLAHVLYYPQKPLVTTRSMEYLRFRELPAGINSIVAIASYTGYNQEDSVIMNRSAVDRGFFRSVFYRSYKEQESKKGFDQEEVFEKPTRETCQGMRHAIYDKLDDDGLIAPGVRVSGDDVIIGKTVTLPENEDELEGTNRRYTKRDCSTFLRTSETGIVDQVMVTLNQEGYKFCKIRVRSVRIPQIGDKFASRHGQKGTCGIQYRQEDMPFTCEGITPDIIINPHAIPSRMTIGHLIECLQGKVSANKGEIGDATPFNDAVNVQKISNLLSDYGYHLRGNEVLYNGFTGRKITSQIFIGPTYYQRLKHMVDDKIHSRARGPIQILNRQPMEGRSRDGGLRFGEMERDCQIAHGAAQFLRERLFEASDPYQVHVCNLCGIMAIANTRTHTYECRGCRNKTQISLVRMPYACKLLFQELMSMSIAPRMMSV" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "O" + ], + "start_res": 1, + "sequence": "MPYANQPTVRITELTDENVKFIIENTDLAVANSIRRVFIAEVPIIAIDWVQIDANSSVLHDEFIAHRLGLIPLTSDDIVDKLQYSRDCTCEEFCPECSVEFTLDVRCNEDQTRHVTSRDLISNSPRVIPVTSRNRDNDPSDYVEQDDILIVKLRKGQELRLRAYAKKGFGKEHAKWNPTAGVAFEYDPDNALRHTVYPKPEEWPKSEYSELDEDESQAPYDPNGKPERFYYNVESCGSLRPETIVLSALSGLKKKLSDLQTQLSHEIQSDVLTIN" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "P" + ], + "start_res": 1, + "sequence": "MAAGGSDPRAGDVEEDASQLIFPKEFETAETLLNSEVHMLLEHRKQQNESAEDEQELSEVFMKTLNYTARFSRFKNRETIASVRSLLLQKKLHKFELACLANLCPETAEESKALIPSLEGRFEDEELQQILDDIQTKRSFQY" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E", + "Q" + ], + "start_res": 1, + "sequence": "MDDEEETYRLWKIRKTIMQLCHDRGYLVTQDELDQTLEEFKAQFGDKPSEGRPRRTDLTVLVAHNDDPTDQMFVFFPEEPKVGIKTIKVYCQRMQEENITRALIVVQQGMTPSAKQSLVDMAPKYILEQFLQQELLINITEHELVPEHVVMTKEEVTELLARYKLRENQLPRIQAGDPVARYFGIKRGQVVKIIRPSETAGRYITYRLVQ" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F", + "R" + ], + "start_res": 1, + "sequence": "MSDNEDNFDGDDFDDVEEDEGLDDLENAEEEGQENVEILPSGERPQANQKRITTPYMTKYERARVLGTRALQIAMCAPVMVELEGETDPLLIAMKELKARKIPIIIRRYLPDGSYEDWGVDELIISD" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G", + "S" + ], + "start_res": 1, + "sequence": "MFYHISLEHEILLHPRYFGPNLLNTVKQKLFTEVEGTCTGKYGFVIAVTTIDNIGAGVIQPGRGFVLYPVKYKAIVFRPFKGEVVDAVVTQVNKVGLFTEIGPMSCFISRHSIPSEMEFDPNSNPPCYKTMDEDIVIQQDDEIRLKIVGTRVDKNDIFAIGSLMDDYLGLVS" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H", + "T" + ], + "start_res": 1, + "sequence": "MAGILFEDIFDVKDIDPEGKKFDRVSRLHCESESFKMDLILDVNIQIYPVDLGDKFRLVIASTLYEDGTLDDGEYNPTDDRPSRADQFEYVMYGKVYRIEGDETSTEAATRLSAYVSYGGLLMRLQGDANNLHGFEVDSRVYLLMKKLAF" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I", + "U" + ], + "start_res": 1, + "sequence": "MEPDGTYEPGFVGIRFCQECNNMLYPKEDKENRILLYACRNCDYQQEADNSCIYVNKITHEVDELTQIIADVSQDPTLPRTEDHPCQKCGHKEAVFFQSHSARAEDAMRLYYVCTAPHCGHRWTE" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J", + "V" + ], + "start_res": 1, + "sequence": "MIIPVRCFTCGKIVGNKWEAYLGLLQAEYTEGDALDALGLKRYCCRRMLLAHVDLIEKLLNYAPLEK" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K", + "W" + ], + "start_res": 1, + "sequence": "MNAPPAFESFLLFEGEKKITINKDTKVPNACLFTINKEDHTLGNIIKSQLLKDPQVLFAGYKVPHPLEHKIIIRVQTTPDYSPQEAFTNAITDLISELSLLEERFRVAIKDKQEGIE" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L", + "X" + ], + "start_res": 1, + "sequence": "MDTQKDVQPPKQQPMIYICGECHTENEIKSRDPIRCRECGYRIMYKKRTKRLVVFDAR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7P2Y.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7P2Y.json new file mode 100644 index 0000000000000000000000000000000000000000..0610b9061802a3e0908acf8f00584eca756b0f16 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7P2Y.json @@ -0,0 +1,80 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A", + "B", + "C" + ], + "start_res": 1, + "sequence": "MQQLNPSEISALIKQRIGDLDTSATAKNEGTIVMVSDGIVRIHGLADAMYGEMIEFDGGLFGMALNLEQDSVGAVVLGNYLSLQEGQKARCTGRVLEVPVGPELLGRVVDALGNPIDGKGPIDAKLTDAVEKVAPGVIWRQSVDQPVQTGYKSVDTMIPVGRGQRELIIGDRQTGKTAMAIDAIIAQKNSGIKCVYVAIGQKQSTIANVVRKLEETGAMAYTTVVAAAAADPAAMQYLAPYSGCTMGEYFRDRGEDALIIYDDLSKQAVAYRQISLLLRRPPGREAYPGDVFYLHSRLLERASRVSAEYVEKFTNGAVTGKTGSLTALPIIETQAGDVSAFVPTNVISITDGQIFLETSLFNAGIRPAVNAGISVSRVGGSAQTKIIKKLSGGIRTALAQYRELAAFAQFASDLDEATRKQLEHGQRVTELMKQKQYAPYSIADQAVSVYASNEGYMADVEVKKIVDFDAALIAYFRSEYAPLMKQIDETGDYNKDIEAAIKAGIESFKATQTY" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "E", + "F" + ], + "start_res": 1, + "sequence": "MSSGRIIQIIGAVIDVEFERTSVPKIYDALQVDGTETTLEVQQQLGDGVVRTIAMGSTEGLKRGLTVTSTNAPISVPVGTATLGRIMDVLGRPIDEAGPVATEERLPIHRQAPSYAEQAASTDLLETGIKVIDLLCPFAKGGKVGLFGGAGVGKTVNMMELINNIAKAHSGLSVFAGVGERTREGNDFYHEMKDSNVLDKVAMVYGQMNEPPGNRLRVALTGLTMAEYFRDEKDENGKGRDVLLFVDNIYRYTLAGTEVSALLGRMPSAVGYQPTLAEEMGVLQERITSTKSGSITSIQAVYVPADDLTDPSPATTFAHLDATVVLSRDIASSGIYPAIDPLDSTSRQLDPLVVGQEHYEIARAVQNVLQRYKELKDIIAILGMDELAEEDKLVVYRARKIQRFFSQPFHVAEVFTGAPGKLVPLKETIRGFKGLLAGEYDHIPEQAFYMVGGIDEVIAKAEKL" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G", + "H", + "J", + "K", + "L", + "O", + "P", + "Q", + "R", + "S" + ], + "start_res": 1, + "sequence": "MELTLGLVAIASAILIAFGALGTAIGFGLLGGRFLEAVARQPELAPQLQTRMFLIAGLLDAVPMIGVGIGLFFIFANPFVG" + }, + "aDF": { + "name": "aDF", + "chain_names": [ + "a" + ], + "start_res": 1, + "sequence": "MAAEEHALTSTEYIKHHLTNMTYGKMPDGTWKLAETAEEAHSMGFTAIHLDSMGWSIGLGVIFCLLFWIVARAANAGVPTKFQSAIEMIIEFVDSSVRDTFHGKSRLIAPLALTIFVWIFLMNLMDLIPVDWIPQVAAFVGANVFGMDPHHVYFKIVPSTDPNITLGMSLSVFVLILFYSIREKGVGGFVGELALNPFNPSNPVAKALLIPVNLILELVTFLARPISLALRLFGNMYAGELIFILIALLPFWIQWALSVPWAIFHILVITLQAFIFMMLTIVYLSMASEKH" + }, + "bDF": { + "name": "bDF", + "chain_names": [ + "b", + "p" + ], + "start_res": 1, + "sequence": "MNINLTLIGQAIAFAFFVAFCMKFVWPPLINAISERQRKIADGLNAAEKAKADLADAQAQVKQELDAAKAQAAQLIEQANRRAAQLIEEARTQAAAEGERIRQQAKEAVDQEINSAREELRQQVAALAVTGAEKILNQQVDAEAHNAMLSQLAAKL" + }, + "dDF": { + "name": "dDF", + "chain_names": [ + "d" + ], + "start_res": 1, + "sequence": "MAELLTLARPYAKAAFAYASEQGATDNWSNALQVLSAAVQDEAFSAYLNRPELTPAEQVKLFAKVLGEDQSQAVSNFLTLLADNDRLVLLPEIAAEYEQLKSQNNNNVDVVIESAFPLTAEQEQLLKSALEKRFNSTVTVSVEVKPELIAGVVIRAGDQVIDDSALNKLEKMRTRLLA" + }, + "eDF": { + "name": "eDF", + "chain_names": [ + "e" + ], + "start_res": 1, + "sequence": "MATMQCDVVSVKESIYSGAVTMLIAKGAGGELGILPGHAPLVTLLQPGPIRVLLENGTEEIVYVSGGVLEVQPHVVTVLADTAIRADNLDEAAILEARKNAEQLLANQKSDLDSAAALAALAETAAQLETIRKIKNRAQ" + }, + "gDF": { + "name": "gDF", + "chain_names": [ + "g" + ], + "start_res": 1, + "sequence": "MANLKEIRAKVASIKSTQKITRAMQMVAASKMRRAQERMAQGRPYADNMRRVIAHLVQANPEYKHRYMVDRPVKRVGYIIVSSDRGLAGGLNINLFKKVVQHVKAQQEQSIEVQFALIGQKAVSFFKNYGGKVLGATTQIGDAPSLEQLTGSVQVMLDAFDKGELDRIYLVSNGFVNAMTQKPKVEQLVPLAPAEEGDDLNRTYGWDYIYEPEAEELLNGLLVRYIESMVYQGVIENVACEQSARMVAMKAATDNAGQLIKDLQLIYNKLRQAAITQEISEIVGGAAAV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7PKN.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7PKN.json new file mode 100644 index 0000000000000000000000000000000000000000..6ebb22384b2c9cc8b738700970b3f95f22d1c740 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7PKN.json @@ -0,0 +1,90 @@ +{ + "HDF": { + "name": "HDF", + "chain_names": [ + "H" + ], + "start_res": 1, + "sequence": "MEEQPQMQDADEPADSGGEGRAGGPPQVAGAQAACSEDRMTLLLRLRAQTKQQLLEYKSMVDASEEKTPEQIMQEKQIEAKIEDLENEIEEVKVAFEIKKLALDRMRLSTALKKNLEKISRQSSVLMDNMKHLLELNKLIMKSQQESWDLEEKLLDIRKKRLQLKQASESKLLEIQTEKNKQKIDLDSMENSERIKIIRQNLQMEIKITTVIQHVFQNLILGSKVNWAEDPALKEIVLQLEKNVDMM" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MSPQKRVKNVQAQNRTSQGSSSFQTTLSAWKVKQDPSNSKNISKHGQNNPVGDYEHADDQAEEDALQMAVGYFEKGPIKASQNKDKTLEKHLKTVENVAWKNGLASEEIDILLNIALSGKFGNAVNTRILKCMIPATVISEDSVVKAVSWLCVGKCSGSTKVLFYRWLVAMFDFIDRKEQINLLYGFFFASLQDDALCPYVCHLLYLLTKKENVKPFRVRKLLDLQAKMGMQPHLQALLSLYKFFAPALISVSLPVRKKIYFKNSENLWKTALLAVKQRNRGPSPEPLKLMLGPANVRPLKRKWNSLSVIPVLNSSSYTKECGKKEMSLSDCLNRSGSFPLEQLQSFPQLLQNIHCLELPSQMGSVLNNSLLLHYINCVRDEPVLLRFYYWLSQTLQEECIWYKVNNYEHGKEFTNFLDTIIRAECFLQEGFYSCEAFLYKSLPLWDGLCCRSQFLQLVSWIPFSSFSEVKPLLFDHLAQLFFTSTIYFKCSVLQSLKELLQNWLLWLSMDIHMKPVTNSPLETTLGGSMNSVSKLIHYVGWLSTTAMRLESNNTFLLHFILDFYEKVCDIYINYNLPLVVLFPPGIFYSALLSLDTSILNQLCFIMHRYRKNLTAAKKNELVQKTKSEFNFSSKTYQEFNHYLTSMVGCLWTSKPFGKGIYIDPEILEKTGVAEYKNSLNVVHHPSFLSYAVSFLLQESPEERTVNVSSIRGKKWSWYLDYLFSQGLQGLKLFIRSSVHHSSIPRAEGINCNNQY" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K" + ], + "start_res": 1, + "sequence": "MNQEDLDPDSTTDVGDVTNTEEELIRECEEMWKDMEECQNKLSLIGTETLTDSNAQLSLLIMQVKCLTAELSQWQKKTPETIPLTEDVLITLGKEEFQKLRQDLEMVLSTKESKNEKLKEDLEREQRWLDEQQQIMESLNVLHSELKNKVETFSESRIFNELKTKMLNIKEYKEKLLSTLGEFLEDHFPLPDRSVKKKKKNIQESSVNLITLHEMLEILINRLFDVPHDPYVKISDSFWPPYVELLLRNGIALRHPEDPTRIRLEAFHQ" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L" + ], + "start_res": 1, + "sequence": "MDSYSAPESTPSASSRPEDYFIGATPLQKRLESVRKQSSFILTPPRRKIPQCSQLQEDVDPQKVAFLLHKQWTLYSLTPLYKFSYSNLKEYSRLLNAFIVAEKQKGLAVEVGEDFNIKVIFSTLLGMKGTQRDPEAFLVQIVSKSQLPSENREGKVLWTGWFCCVFGDSLLETVSEDFTCLPLFLANGAESNTAIIGTWFQKTFDCYFSPLAINAFNLSWMAAMWTACKMDHYVATTEFLWSVPCSPQSLDISFAIHPEDAKALWDSVHKTPGEVTQEEVDLFMDCLYSHFHRHFKIHLSATRLVRVSTSVASAHTDGKIKILCHKYLIGVLAYLTELAIFQIE" + }, + "MDF": { + "name": "MDF", + "chain_names": [ + "M" + ], + "start_res": 1, + "sequence": "MSVLRPLDKLPGLNTATILLVGTEDALLQQLADSMLKEDCASELKVHLAKSLPLPSSVNRPRIDLIVFVVNLHSKYSLQNTEESLRHVDASFFLGKVCFLATGAGRESHCSIHRHTVVKLAHTYQSPLLYCDLEVEGFRATMAQRLVRVLQICAGHVPGVSALNLLSLLRSSEGPSLEDL" + }, + "NDF": { + "name": "NDF", + "chain_names": [ + "N" + ], + "start_res": 1, + "sequence": "MDETVAEFIKRTILKIPMNELTTILKAWDFLSENQLQTVNFRQRKESVVQHLIHLCEEKRASISDAALLDIIYMQFHQHQKVWEVFQMSKGPGEDVDLFDMKQFKNSFKKILQRALKNVTVSFRETEENAVWIRIAWGTQYTKPNQYKPTYVVYYSQTPYAFTSSSMLRRNTPLLGQALTIASKHHQIVKMDLRSRYLDSLKAIVFKQYNQTFETHNSTTPLQERSLGLDINMDSRIIHENIVEKERVQRITQETFGDYPQPQLEFAQYKLETKFKSGLNGSILAEREEPLRCLIKFSSPHLLEALKSLAPAGIADAPLSPLLTCIPNKRMNYFKIRDK" + }, + "ODF": { + "name": "ODF", + "chain_names": [ + "O" + ], + "start_res": 1, + "sequence": "MEQANPLRPDGESKGGVLAHLERLETQVSRSRKQSEELQSVQAQEGALGTKIHKLRRLRDELRAVVRHRRASVKACIANVEPNQTVEINEQEALEEKLENVKAILQAYHFTGLSGKLTSRGVCVCISTAFEGNLLDSYFVDLVIQKPLRIHHHSVPVFIPLEEIAAKYLQTNIQHFLFSLCEYLNAYSGRKYQADRLQSDFAALLTGPLQRNPLCNLLSFTYKLDPGGQSFPFCARLLYKDLTATLPTDVTVTCQGVEVLSTSWEEQRASHETLFCTKPLHQVFASFTRKGEKLDMSLVS" + }, + "PDF": { + "name": "PDF", + "chain_names": [ + "P" + ], + "start_res": 1, + "sequence": "MDAELAEVRALQAEIAALRRACEDPPAPWEEKSRVQKSFQAIHQFNLEGWKSSKDLKNQLGHLESELSFLSTLTGINIRNHSKQTEDLTSTEMTEKSIRKVLQRHRLSGNCHMVTFQLEFQILEIQNKERLSSAVTDLNIIMEPTECSELSEFVSRAEERKDLFMFFRSLHFFVEWFEYRKRTFKHLKEKYPDAVYLSEGPSSCSMGIRSASRPGFELVIVWRIQIDEDGKVFPKLDLLTKVPQRALELDKNRAIETAPLSFRTLVGLLGIEAALESLIKSLCAEENN" + }, + "QDF": { + "name": "QDF", + "chain_names": [ + "Q" + ], + "start_res": 1, + "sequence": "MSGKANASKKNAQQLKRNPKRKKDNEEVVLSENKVRNTVKKNKNHLKDLSSEGQTKHTNLKHGKTAASKRKTWQPLSKSTRDHLQTMMESVIMTILSNSIKEKEEIQYHLNFLKKRLLQQCETLKVPPKKMEDLTNVSSLLNMERARDKANEEGLALLQEEIDKMVETTELMTGNIQSLKNKIQILASEVEEEEERVKQMHQINSSGVLSLPELSQKTLKAPTLQKEILALIPNQNALLKDLDILHNSSQMKSMSTFIEEAYKKLDAS" + }, + "RDF": { + "name": "RDF", + "chain_names": [ + "R" + ], + "start_res": 1, + "sequence": "MPVKRSLKLDGLLEENSFDPSKITRKKSVITYSPTTGTCQMSLFASPTSSEEQKHRNGLSNEKRKKLNHPSLTESKESTTKDNDEFMMLLSKVEKLSEEIMEIMQNLSSIQALEGSRELENLIGISCASHFLKREMQKTKELMTKVNKQKLFEKSTGLPHKASRHLDSYEFLKAILN" + }, + "UDF": { + "name": "UDF", + "chain_names": [ + "U" + ], + "start_res": 1, + "sequence": "MAPRGRRRPRPHRSEGARRSKNTLERTHSMKDKAGQKCKPIDVFDFPDNSDVSSIGRLGENEKDEETYETFDPPLHSTAIYADEEEFSKHCGLSLSSTPPGKEAKRSSDTSGNEASEIESVKISAKKPGRKLRPISDDSESIEESDTRRKVKSAEKISTQRHEVIRTTASSELSEKPAESVTSKKTGPLSAQPSVEKENLAIESQSKTQKKGKISHDKRKKSRSKAIGSDTSDIVHIWCPEGMKTSDIKELNIVLPEFEKTHLEHQQRIESKVCKAAIATFYVNVKEQFIKMLKESQMLTNLKRKNAKMISDIEKKRQRMIEVQDELLRLEPQLKQLQTKYDELKERKSSLRNAAYFLSNLKQLYQDYSDVQAQEPNVKETYDSSSLPALLFKARTLLGAESHLRNINHQLEKLLDQG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7QRU.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7QRU.json new file mode 100644 index 0000000000000000000000000000000000000000..d01e88ff44575cdbcbb477c58fc4b6d7e1c84411 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7QRU.json @@ -0,0 +1,59 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MTVLHWATISPFLLAILIPFLYKYARRIHTGWFVLALPLVLFIYFIRYLSVTSTGGVVEHTIPWVPSLGINFTVFVDGLSLLFALLITGIGTLVILYSIFYLSKKTESLNNFYVYLLMFMGAMLGVVLSDNLIVLYVFWELTSLASSLLISYWFHREKSTYGAQKSMLITVFGGFAMLGGFSLLYVMTGTFSIRGIIENVDLVTSSELFLPAMILVLLGAFTKSAQFPFHIWLPDAMEAPTPVSAYLHSATMVKAGIYLVARLTPVFAGSAEWFWLLTGFGVVTLLWGSTSAVRQKDLKGILAFSTVSQLGLIMTLLGLGSAAIYFGDSVDPAFYSFAIMAAIFHLINHATFKGSLFMTAGIIDHETGTRDIRKLGGLMAIMPVTFTVSLIGLASMAGLPPFNGFLSKEMFFTALLRATEMNTFNMETFGIIIVVLAWIASVFTFLYCLIMFFKTFTGKFKPENYDVKVHEAPIGMLISPVILGSLVIVFGFFPNILAYTIIEPAMQAILPTLLADGEVFYVNIYMWHGFNAELFMTMGVVAAGIILFLMMKNWAKTAFYMKERDPLNWFYDNSLSGVITGSQAVTRIQMTGLLRDYFAYMTTFMILLLGYTMFRYDAFTIDTTNVTGIAPYIWVITLVFIAATLSIPFINKRITAVVVVGVIGFLLALLFVVFRAPDLALTQLLVETVTVLLLMLAFYHLPELRKEEFKPRFNIVNLIISIGVGFLVTAIALSSLALGNEAGIEPISQFFVENSKELAGGYNMVNVILVDFRGLDTLLEVLVLGIAALGVIALIKLRMTGREDV" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MKNLKSNDVLLHSVTRVVTFIILAFSVYLFFAGHNNPGGGFIGGLMTASALLLMYLGFDMKSIKKAIPFDFTKMIAFGLLLAIITGFGGLLVGDPYLTQYFEYYQIPILGETELTTALPFDLGIYLVVVGIALTIILTIAEDDM" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MEILMSITVGVLFMVGTYLILTKSLLRVVVGLILLSHGAHLLLLTMAGLQRGAPPLLHLEATTYSDPLPQALILTAIVISFGVTSFLLVLAYRTYKEHKTDDLDQLRGSADE" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MNNLVILPILIPFIVGTILILFAKNHSLQRVISGFTVIGMLLVAIYLAMDVYQNGISVLELGNWQAPFGIVLVADMFATMMVILASIVGVVCLFFAFQTISSEREKYYFYPFYFFLLAGVNGAFLTGDLFNLFVFFEVMLIASYILIVLGGTKYQLRESLKYVMINVFASILFIVGVAYIYSVTGTLNMADLAVKVGQLEQTGVLNVIAVIFLVVFAMKGGLFPLYFWLPRSYYGPPAAIAALFGGLLTKVGIYAIMRTFTLIFTHDPDFTHMLILILAGLTMFFGVLGAVSQFDFKRILSYHIISQVGYMVMGLGIYTQLAIAGAIYYIAHHIIVKAALFLFAGATQRITGTTDLKKMGGLLKTHPWLAWMFFISAISLAGIPPLSGFFSKFALILAAFLNENYIIAAVALAVGLLTLFSMMKIFIYAFWGEQKHTEQQANFKVGKLLLPIVPLVALTIILGFAAEPIFQYSLQVADQILDPTIYIESVLKE" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E", + "e" + ], + "start_res": 1, + "sequence": "MAFQILLNLVIAVIWVNFQNSYTAVDFLIGYVVGIFILFVLRRFLRFDFYMRRVWAIIKLIVLFFKELILANIDVIKIVLSPKMNIQPGIVAVPTKLKTDWELSLLASLISLTPGTLSMDFSDDNKYIYIHAIDVPNKEKMIRDIHDTFERAILEVTN" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MFQSILMIVLVVMSISLFVCFIRTLIGPTMSDRIVALDTFGINLIGFIGVIMMLQETLAYSEVVLVISILAFIGSIALSKFIERGVVFDRG" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MTAVEIIISIFVLIGGFLSLLGSIGIIRFPDVYGRLHAATKSATLGVISIMLATFLFFFLVHGEFVGKLLLTILFVFLTAPVAGMMMGRSAYRVGVPLWEKSTQDDLKKMYEKKMKGSNHHHHHHDYKDDDDK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7QVE.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7QVE.json new file mode 100644 index 0000000000000000000000000000000000000000..ba3d12c4af06b76ba01d0aa6c586242843aba0ce --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7QVE.json @@ -0,0 +1,128 @@ +{ + "BDF": { + "name": "BDF", + "chain_names": [ + "B", + "h" + ], + "start_res": 1, + "sequence": "MSRGSGAGYDRHITIFSPEGRLFQVEYAFKAVKSGGVTSIAVRGKDSVCVVTQKKVPDKLLDQTSVSHLFKITKFLGLLATGMTADARNLVQQARNEAAEFRHKYGYEMPVDALARWIADKSQVYTQHAYMRPLGVVAIVIGIDEENGPQLFKCDPAGHFYGHKATSAGSKDQEAINFLEKKMKNDPAFSYEETVQTAISALQSVLQEDFKATEIEVGVVQVANPVFRSLTTEEIDEHLTAISERD" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "i" + ], + "start_res": 1, + "sequence": "MGDSQYSFSLTTFSPSGKLVQIEHALTAVGSGQTSLGIKAANGVVIATEKKLPSILVDEASVQKIQLLTPNIGVVYSGMGPDSRVLVRKSRKQAEQYYKLYKEPIPVTQLVRETAAVMQEFTQSGGVRPFGVSLLIAGFDENGPQLYQVDPSGSYFSWKASAMGKNVSNAKTFLEKRYTDDMELDDAVHTAILTLKEGFEGQISGKNIEIGIIGTDKKFRVLTPAEIDDYLGEVE" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "j" + ], + "start_res": 1, + "sequence": "MSRRYDSRTTIFSPEGRLYQVEYAMEAIGNAGSAIGILAKDGVVLIGEKKVTSKLLQTSTSTEKMYKIDDHVACAVAGIMSDANILINTARVQAQRYTFSYQEPMPVEQLVQSLCDTKQGYTQFGGLRPFGVSFLFAGWDKNYGFQLYMSDPSGNYGGWKATAIGANNQAAQSMLKQDYKDDVTREDAVKLALKVLSKTMDSTSLTSEKLELAEVYLLPSGKVKYQVHSPESLNRLLTESGLTQPAAETS" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E", + "k" + ], + "start_res": 1, + "sequence": "MARYDRAITVFSPDGHLFQVEYALEAVRKGNAAVGVRGTDTVVLGVEKKSAAKLQDSRSVRKIVNLDNHIALACAGLKADARVLINKARIECQSHKLTLEDPVTVEYITRYIAGLQQKYTQSGGVRPFGLSTLIVGFDPYTDVPALYQTDPSGTFSAWKANATGRNSNSIREFLEKNYKETSGQETVKLAIRALLEVVESGGKNLEVAVMRKEGLHQLEESEIDAIVAEIEAEKAAAEAAKKGPASS" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F", + "l" + ], + "start_res": 1, + "sequence": "MFLTRTEYDRGVNTFSPEGRLFQVEYAIEAIKLGSTAIGIKTKEGVVLAVEKRITSPLLEPSSVEKIMEIDDHIGCAMSGLIADARTLVEHARVETQNHRFSYGEPMTVESTTQALCDLALRFGEGDEESMSRPFGVSLLIAGHDENGPSLYYTDPSGTFWQCSAKAIGSGSEGADSSLQEQFRKDLSFQEAETIALSILKQVMEEKLTPNNVDIAKVSPTYHLYSPSEVEAVIGRL" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G", + "m" + ], + "start_res": 1, + "sequence": "MFRNQYDTDVTTWSPAGRLFQVEYAMEAVKQGSAAIGLRSKTHVVLACVNKAQSELSSHQRKIFKVDDHIGVAIAGLTADGRVLSRYMRSECINYGFTYESSLPVGRLVVQLADKAQVCTQRSWKRPYGVGLLVGGLDESGAHLYYNCPSGNYFEYQAFAIGSRSQAAKTYLERKFDTFDGATRDELIKHALFSIKETLQGEKLTSSVCTISVVGVGEPFQTLDQQMVQDLINSFETVEEEAPAAEEADAAPEEAAAAVADQGASDEGAAPMEE" + }, + "XDF": { + "name": "XDF", + "chain_names": [ + "X", + "n" + ], + "start_res": 1, + "sequence": "MSSIGTGYDLSVTTFSPDGRVFQIEYAAKAVDNSGTAVGIKCKDGIVLGVEKLIQSKMMLPGSNRRIHSVHRHSGMAVAGLAADGRQIVARAKSEATNYESVYGEAVPVKELADRVASYVHLCTLYWWLRPFGCGVILGGYDRDGPQLYMVEPSGISYRYFGAAIGKGKQAAKTEIEKLKLSEMTCREGIIEVAKIIYKVHDEAKDKAFELEMSWICDESKREHQKVPDNLLQEAKAAATAALEEMDAD" + }, + "aDF": { + "name": "aDF", + "chain_names": [ + "a", + "o" + ], + "start_res": 1, + "sequence": "MEDLGLNAPHSMGTTIIGVTYKDGVILGADSRTSTGVYVANRASDKITQLTDNVYVCRSGSAADSQIVSDYVRYFLHQHTIQLGQPATVKVAANLVRLLAYGNKDTLQTGMIVGGWDKYEGGKIYGIPLGGTIIEQPFSIGGSGSSYLYGFLDQAWKDGMSKDEAEELVKKAVSLAIARDGASGGVVRTVIINEEGVTRNFYPGDQLPLWHEELEPQNSLLDIWGAAAASPVPMTE" + }, + "bDF": { + "name": "bDF", + "chain_names": [ + "b", + "p" + ], + "start_res": 1, + "sequence": "MTNGAFEVPAKGGFSFDNCKRNEMLLNKGLKAPGFLKTGTTIVGLVYQDGVILGADTRATEGPIVADKNCEKIHYMAPNIYCCGAGTAADTEAVTDMVSSQLKLHRYHTGRESRVITALTLLKSHLFRYQGHVSAALVLGGVDVSGPHLHTIYPHGSTDTLPFATMGSGSLAAMSVFESKYREGLTRDEGVKIVCEAIASGIFNDLGSGSNVDVCVITKGNVEYLRNHVQPNPRTYTSAKGYTFSKPTEVLSTKVTALAQRAVVTERGDAMEEE" + }, + "cDF": { + "name": "cDF", + "chain_names": [ + "c", + "q" + ], + "start_res": 1, + "sequence": "MSIFEYNGSATVAMVGKNCIAIGSDRRLGVQLQTIATDFQRIFQIHDRLFIGLSGLGSDAQTLYQRLVFRHKLYQLREERDMKPETFANLVSAILYEKRFGPYFCQPVIAGLGDDNKPFICTMDSIGAKELAKDFVVAGTASESLYGACESMYKPDMEPEELFETVSQALQASVDRDCLSGWGGHVYIVTPTEIKEHILKGRMD" + }, + "dDF": { + "name": "dDF", + "chain_names": [ + "d", + "r" + ], + "start_res": 1, + "sequence": "MECVFGLVGNGFAIIAADTSAVNSILVHKTNEDKIMKLDSHKLMGASGEAGDRVQFTEFVQKNVSLYQFRNGIPLTTAAAANFTRGELATALRKNPYSVNIILAGFDQDTGPSLYFIDYIATLHKVDKAAFGYGSYFALAMMDRHYRSDMSVDEAIKLVDECIAEIRTRLVVAPPNFVIKIVDKDGAREFAWRQSIKDQGVEDANAASA" + }, + "eDF": { + "name": "eDF", + "chain_names": [ + "e", + "s" + ], + "start_res": 1, + "sequence": "MKLDTSGLESTAPIFRRSDFVFDGLQMTPSFDLPNPTDFDGFQKEAVQMVKPAKGTTTLAFIFKHGVMVAADSRASMGGYISSQSVKKIIEINPYMLGTMAGGAADCQFWHRNLGIKCRLHELANKRRISVTGASKLLANILYNYRGMGLSVGTMIAGWDETGPGLYYVDSEGGRLKGMRFSVGSGSPYAYGVLDNGYKYDMTVEEASELARRAIYHATYRDGASGGVVSVYHVGPDGWKKVTGDDVGDLHFQYYPVVPATVEQEMVEVVGA" + }, + "fDF": { + "name": "fDF", + "chain_names": [ + "f", + "t" + ], + "start_res": 1, + "sequence": "MTKEHANWSPYDFNGGTCVAVAGADYCVIAADTRMSTGYNILTRDYSKICKLAEKSVLASSGFQADVRALQKHLDARHLIYQHQHNKQMSCPAMAQLLSNTLYYKRFFPYYAFNVLGGLDNEGKGCVFTYDAVGSYEKVGYSSQGSGAKLIMPFLDNQLKSPSPLLIPAQDAVTPLSESEAIDLVRTAFASATERDIYTGDKLEILVLNKEGLRREYMELRLD" + }, + "gDF": { + "name": "gDF", + "chain_names": [ + "g", + "u" + ], + "start_res": 1, + "sequence": "MDPKNTSPLLVDDIQRTQYPYVTGTSVIGIKYKDGILIAADMGGSYGSTLRYKSVERLKGIGKHSLLGASGEISDFQELLRYLDDLILYDNMWDDGNSFGPKEVHNYLTRVMYNRRNKFNPLWNSLVLGGVKNGQKYLGTVNMIGVHYQDNHVATGFGNHLAVPILRDEWKEDLSFEDGVRLLEKCMRVLLYRDRSAVNKLQIAKITEEGGVTISPPYSLKTYWEFAAFKNPTAGAEGSW" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7T2R.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7T2R.json new file mode 100644 index 0000000000000000000000000000000000000000..3704a2d02bedaad7eba1181147b8bd9088fe6e37 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7T2R.json @@ -0,0 +1,47 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A", + "F" + ], + "start_res": 1, + "sequence": "MKEITLTIDGKVCKGVQGDTILDVANKNDVYIPTLCYQKGLTPIGACRMCVVQLEGNPKMLPSCTTPAQDGMVVVTKNEKLKDYRRQILELLFAGRNHFCMYCSQSGDCELQRLAIEHEMDSVRFPYLYEDFEVDATDPNLMMDHNRCVLCQRCIRTCSEIVGAHTLDLERRGWQAKVIADLGKRLRESDTCVNCGACAQSCPTGTITIREFAYRGRRSECDAVVESVCPLCAVGCKIKTYVRTGSIVRVEGTGVEEPDGGQLCHMGRWWLPESTERERVTVPLIREGASYREATWEEALALASAEFKKAYDQEKAGAILSSLCTDEELTLFSALFRNALKMKHIDTFDGDIIRGFFKGFMPFREQGVRPFTAAHHILDSDLIITMFADPQKEAPVVASYIRVACLHRNAKLMNLSYGPSPFPGLVDLDIRLPEGQAVPKALSNLAEIIGKISLGPSDMASFGEFEAGAGKALSSYRESIEESARAMGLDPKIAEEVALMLISARRPIFIIGGRATKSHELVTAACNLAVASKAFFEDGLGVVPLLVSANSLGARNTVVSENPWLGRERRDFLYVFSTAMVPEEEEILAAISATRFVVVQTPFKVRPLVNLADILLPAPAWYERSGHFCTIEGERRKLNTIVPPKGEIKSLHYVMDEFAKKLGVKLERPEVSPCEEIFKSQLRASEARIVTL" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B", + "G" + ], + "start_res": 1, + "sequence": "MAIYRAHVLVCRGTGCTASGAPGVMKAFKEELAKKGLDREVMLVETGCHGMCEMGPVVVVYPEGAFYCRVTPEDVPEIVEEHLYKGRIVQRLLYTVPEDMEKVPYYKDIPFYSKQHRIVLSNCGYIDPEKIEEYIARDGYMALGKALLEMTPEEVLEEVKKSGLRGRGGAGFPTGLKWEFAKKASGDKKYVICNADEGDPGAFMDRSTLEGDPHSVIEGMTIGAYVIGADEGYIYCRAEYPLAIKRLKIAIAQAEEMGLLGDHIMGTNFSFHLHLKEGAGAFVCGEETALMASIEGRRGMPRPRPPFPAQHGLWGKPTNINNVETWANVPRIILNGADWFASMGTEKSKGTKIFALTGKITNTGLIEVPMGITIREIIYELGGGILNGKEFKAVQIGGPSGGCLTKEHLDLPIDYESLTAAGAIMGSGGLVVMDEDTCMVDVAKFFLEFTQRESCGKCVPCREGTKQMLLMLQKICNGEGTMDDLSKLEELAHMVKETSLCGLGQTAPNPVITTIRYFRDEYVAHIKDKRCPAKICPALIKYVVDPEKCRKCGLCARNCPVKCISGDRQTPYLINQEKCIKCGTCMQVCPFGAIGKV" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "H" + ], + "start_res": 1, + "sequence": "MALSTVDVVEKVKEIVAPWKGKQGGLIPILQEVQRELGYLPEEALLTISRELKMPKAEVYGVATFYAQFHLKPRGRHVIRVCRGTACHVRGSLQILEKVKQMLGIEENETTDDLRFTLEPVACLGACGLAPVMMVDEDTHGRMTPDKIQAILDKYQ" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "I" + ], + "start_res": 1, + "sequence": "MTEVFKLEINPVTRIEGHGKITVMLDESGHVRETRFHVTQYRGFEVFTHGRDFREMPVITPRICGICPVSHHLASAKACDEILGVTITPAAHKLRELMHMGQIVQSHALSFFHLSSPDILWGFDAPVKIRNVAGLVDRYPELAKKGIMLRKFGQEIIKTLGGKKIHPWHSIPGGVNRSLTPQERDAIAAQLPEMKSIAMEAIKLIKDYLQEGGEELKEFATLDTAYMGLVRDGYLELYDGEVRIKAPRGRILDQFDPKDYLDHIGEHVEPWSYLKFPFYKALGFPHGSYRVGPLARLNAADAVSTPEASKEFALYKEMGEDGIVPYTLYYHYARLIEALYGLERIEQLLADPDITSSDLRVTSKEINPEGIGVIEAPRGTLIHHYQVNESGVITKVNLIVATGHNNFAMNKGVEMVAKKYITGTNVPEGVFNRLEHVIRAYDPCLSCSTHAVGKMPLKLELVGPTGEILKEVTRD" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E", + "J" + ], + "start_res": 1, + "sequence": "MAKAKVATFWLEACAGCHMSFLDLDERLIDLFQNVEILFSPIVDAKDIPNIDVGVLSGGLGNVEEVELAKKMRERCKYLVAWGDCAVFGGINCMRNFIPKDVVLREGYIETASTVNPQGIVPSEDIPELLPRALPIDYEVKVDVYVPGCPPDADTIYYVFKELLAGRVPKVPSEMMRYD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7T3B.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7T3B.json new file mode 100644 index 0000000000000000000000000000000000000000..9add194d3c9e752ec44ae994c46b3c4d4afe9051 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7T3B.json @@ -0,0 +1,82 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MRTTKVYKLVIHKKGFGGSDDELVVNPKVFPHIKLGDIVEIAHPNDEYSPLLLQVKSLKEDLQKETISVDQTVTQVFRLRPYQDVYVNVVDPKDVTLDLVELTFKDQYIGRGDMWRLKKSLVSTCAYITQKVEFAGIRAQAGELWVKNEKVMCGYISEDTRVVFRSTSAMVYIFIQMSCEMWDFDIYGDLYFEKAVNGFLADLFTKWKEKNCSHEVTVVLFSRTFYDAKSVDEFPEINRASIRQDHKGRFYEDFYKVVVQNERREEWTSLLVTIKKLFIQYPVLVRLEQAEGFPQGDNSTSAQGNYLEAINLSFNVFDKHYINRNFDRTGQMSVVITPGVGVFEVDRLLMILTKQRMIDNGIGVDLVCMGEQPLHAVPLFKLHNRSAPRDSRLGDDYNIPHWINHSFYTSKSQLFCNSFTPRIKLAGKKPASEKAKNGRDTSLGSPKESENALPIQVDYDAYDAQVFRLPGPSRAQCLTTCRSVRERESHSRKSASSCDVSSSPSLPSRTLPTEEVRSQASDDSSLGKSANILMIPHPHLHQYEVSSSLGYTSTRDVLENMMEPPQRDSSAPGRFHVGSAESMLHVRPGGYTPQRALINPFAPSRMPMKLTSNRRRWMHTFPVGPSGEAIQIHHQTRQNMAELQGSGQRDPTHSSAELLELAYHEAAGRHSNSRQPGDGMSFLNFSGTEELSVGLLSNSGAGMNPRTQNKDSLEDSVSTSPDPILTLSAPPVVPGFCCTVGVDWKSLTTPACLPLTTDYFPDRQGLQNDYTEGCADLLPEADIDRRDEDGVQMTAQQVFEEFICQRLMQGYQIIVQPKTQKPNPAVPPPLSSSPLYSRGLVSRNRPEEEDQYWLSMGRTFHKVTLKDKMITVTRYLPKYPYESAQIHYTYSLCPSHSDSEFVSCWVEFSHERLEEYKWNYLDQYICSAGSEDFSLIESLKFWRTRFLLLPACVTATKRITEGEAHCDIYGDRPRADEDEWQLLDGFVRFVEGLNRIRRRHRSDRMMRKGTAMKGLQMTGPISTHSLESTAPPVGKKGTSALSALLEMEASQKCLGEQQAAVHGGKSSAQSAESSSVAMTPTYMDSPRKDGAFFMEFVRSPRTASSAFYPQVSVDQTATPMLDGTSLGICTGQSMDRGNSQTFGNSQNIGEQGYSSTNSSDSSSQQLVASSLTSSSTLTEILEAMKHPSTGVQLLSEQKGLSPYCFISAEVVHWLVNHVEGIQTQAMAIDIMQKMLEEQLITHASGEAWRTFIYGFYFYKIVTDKEPDRVAMQQPATTWHTAGVDDFASFQRKWFEVAFVAEELVHSEIPAFLLPWLPSRPASYASRHSSFSRSFGGRSQAAALLAATVPEQRTVTLDVDVNNRTDRLEWCSCYYHGNFSLNAAFEIKLHWMAVTAAVLFEMVQGWHRKATSCGFLLVPVLEGPFALPSYLYGDPLRAQLFIPLNISCLLKEGSEHLFDSFEPETYWDRMHLFQEAIAHRFGFVQDKYSASAFNFPAENKPQYIHVTGTVFLQLPYSKRKFSGQQRRRRNSTSSTNQNMFCEERVGYNWAYNTMLTKTWRSSATGDEKFADRLLKDFTDFCINRDNRLVTFWTSCLEKMHASAP" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MGSGCRIECIFFSEFHPTLGPKITYQVPEDFISRELFDTVQVYIITKPELQNKLITVTAMEKKLIGCPVCIEHKKYSRNALLFNLGFVCDAQAKTCALEPIVKKLAGYLTTLELESSFVSMEESKQKLVPIMTILLEELNASGRCTLPIDESNTIHLKVIEQRPDPPVAQEYDVPVFTKDKEDFFNSQWDLTTQQILPYIDGFRHIQKISAEADVELNLVRIAIQNLLYYGVVTLVSILQYSNVYCPTPKVQDLVDDKSLQEACLSYVTKQGHKRASLRDVFQLYCSLSPGTTVRDLIGRHPQQLQHVDERKLIQFGLMKNLIRRLQKYPVRVTREEQSHPARLYTGCHSYDEICCKTGMSYHELDERLENDPNIIICWK" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MRDNTSPISVILVSSGSRGNKLLFRYPFQRSQEHPASQTSKPRSRYAASNTGDHADEQDGDSRFSDVILATILATKSEMCGQKFELKIDNVRFVGHPTLLQHALGQISKTDPSPKREAPTMILFNVVFALRANADPSVINCLHNLSRRIATVLQHEERRCQYLTREAKLILALQDEVSAMADGNEGPQSPFHHILPKCKLARDLKEAYDSLCTSGVVRLHINSWLEVSFCLPHKIHYAASSLIPPEAIERSLKAIRPYHALLLLSDEKSLLGELPIDCSPALVRVIKTTSAVKNLQQLAQDADLALLQVFQLAAHLVYWGKAIIIYPLCENNVYMLSPNASVCLYSPLAEQFSHQFPSHDLPSVLAKFSLPVSLSEFRNPLAPAVQETQLIQMVVWMLQRRLLIQLHTYVCLMASPSEEEPRPREDDVPFTARVGGRSLSTPNALSFGSPTSSDDMTLTSPSMDNSSAELLPSGDSPLNQRMTENLLASLSEHERAAILSVPAAQNPEDLRMFARLLHYFRGRHHLEEIMYNENTRRSQLLMLFDKFRSVLVVTTHEDPVIAVFQALLP" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MPNTAMKKKVLLMGKSGSGKTSMRSIIFANYIARDTRRLGATIDVEHSHVRFLGNLVLNLWDCGGQDTFMENYFTSQRDNIFRNVEVLIYVFDVESRELEKDMHYYQSCLEAILQNSPDAKIFCLVHKMDLVQEDQRDLIFKEREEDLRRLSRPLECACFRTSIWDETLYKAWSSIVYQLIPNVQQLEMNLRNFAQIIEADEVLLFERATFLVISHYQCKEQRDVHRFEKISNIIKQFKLSCSKLAASFQSMEVRNSNFAAFIDIFTSNTYVMVVMSDPSIPSAATLINIRNARKHFEKLERVDGPKHSLLMR" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MSLQYGAEETPLAGSYGAADSFPKDFGYGVEEEEEEAAAAGGGVGAGAGGGCGPGGADSSKPRILLMGLRRSGKSSIQKVVFHKMSPNETLALESTNKIYKDDISNSSFVNFQIWDFPGQMDFFDPTFDYEMIFRGTGALIYVIDAQDDYMEALTRLHITVSKAYKVNPDMNFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLEKLHLSFYLTSIYDHSIFEAFSKVVQKLIPQLPTLENLLNIFISNSGIEKAFLFDVVSKIYIATDSSPVDMQSYELCCDMIDVVIDVSCIYGLKEDGSGSAYDKESMAIIKLNNTTVLYLKEVTKFLALVCILREESFERKGLIDYNFHCFRKAIHEVFEVGVTSHRSCGHQTSASSLKALTHNGTPRNAI" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MGCCYSSENEDSDQDREERKLLLDPSSPPTKALNGAEPNYHSLPSARTDEQALLSSILAKTASNIIDVSAADSQGMEQHEYMDRARQYSTRLAVLSSSLTHWKKLPPLPSLTSQPHQVLASEPIPFSDLQQVSRIAAYAYSALSQIRVDAKEELVVQFGIP" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MLRPKALTQVLSQANTGGVQSTLLLNNEGSLLAYSGYGDTDARVTAAIASNIWAAYDRNGNQAFNEDNLKFILMDCMEGRVAITRVANLLLCMYAKETVGFGMLKAKAQALVQYLEEPLTQVAAS" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H" + ], + "start_res": 1, + "sequence": "MADDLKRFLYKKLPSVEGLHAIVVSDRDGVPVIKVANDNAPEHALRPGFLSTFALATDQGSKLGLSKNKSIICYYNTYQVVQFNRLPLVVSFIASSSANTGLIVSLEKELAPLFEELRQVVEVS" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MTSALTQGLERIPDQLGYLVLSEGAVLASSGDLENDEQAASAISELVSTACGFRLHRGMNVPFKRLSVVFGEHTLLVTVSGQRVFVVKRQNRGREPIDV" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J" + ], + "start_res": 1, + "sequence": "MEATLEQHLEDTMKNPSIVGVLCTDSQGLNLGCRGTLSDEHAGVISVLAQQAAKLTSDPTDIPVVCLESDNGNIMIQKHDGITVAVHKMAS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7UIC.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7UIC.json new file mode 100644 index 0000000000000000000000000000000000000000..1bcf990767f31c1d846e0245e7c4609a7800354a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7UIC.json @@ -0,0 +1,50 @@ +{ + "bDF": { + "name": "bDF", + "chain_names": [ + "b" + ], + "start_res": 1, + "sequence": "MVVQNSPVSSVHTANFSERGSNTRTMTYKNKLTVCFDDILKVGAEMMMQQQLKNVQLDSYLVNGFSQSQQKLLKEKVKLFHGILDDLETSLSQSSSYLETLTALGKEKEKEREEAEKKRAEQENMRKVREQEELKKRQELEEASQQQQLQQNSKEKNGLGLNFSTTAPANTTDANGSKENYQELGSLQSSSQTQLENANAANNGAAFSPLTTTRIQSQQAQPSDVMFNDLNSMDISMFSGLDSTGFDSTAFNATVDETKGFDDNDSGNNYNDINISSIENNINNNINSTKNGKDNNNESNKNNNGDEKNKNNNEDNENNNNSSEKNNNNNNNNNNNNDDNGNNNNNNSGNDNNNTTNNDSNNKNNSITTGNDNENIVNNDLPTTVVSNPGDNPPPADNGEEYLTLNDFNDLNIDWSTTGDNGELDLSGFNI" + }, + "cDF": { + "name": "cDF", + "chain_names": [ + "c" + ], + "start_res": 1, + "sequence": "MDSIIPAGVKLDDLQVILAKNENETRDKVCKQINEARDEILPLRLQFNEFIQIMANIDQEGSKQADRMAKYLHIRDKILQLNDRFQTLSSHLEALQPLFSTVPEYLKTADNRDRSFQLLEPLSTYNKNGNAVCSTATVVSTNHSAAASTPTTTATPHANPITHAHSLSNPNSTATMQHNPLAGKRGPKSGSTMGTPTVHNSTAAAPIAAPKKPRKPRQTKKAKAQAQAQAQAQAQVYAQQSTVQTPITASMAAALPNPTPSMINSVSPTNVMGTPLTNMMSPMGNAYSMGAQNQGGQVSMSQFNGSGNGSNPNTNTNSNNTPLQSQLNLNNLTPANILNMSMNNDFQQQQQQQQQQQQPQPQYNMNMGMNNMNNGGKELDSLDLNNLELGGLNMDFL" + }, + "eDF": { + "name": "eDF", + "chain_names": [ + "e" + ], + "start_res": 1, + "sequence": "MEKESVYNLALKCAERQLTSMEFSNLYKEFFNEKFPSLIQEEEEDTTTTANINEVKKASDLVDTPSNNTAATADTTHLHEALDIVCSDFVKILNLEKPLILADYIVEVLLVNYNSDMIKCFLPKLNSVRNSLLLAHFFSKSCSFFAKLSDTLIIDQVRKDLGNVIVPNILSLDMNSMNKELIAIVSKLLQTTLKLSPSPILLTSAGCKNGSFTLLNQLSQTNKLLFKRVSQTFEAKLHFKDTKPFLNKDSTNEFVGSPSLTSPQYIPSPLSSTKPPGSVNSAAKYKDMKLLRYYKNIWLNNKIINWEISNPDFLSKYSAITSSIFQESFNSVQNLDQLLTDLIETSFTCFAQFVSNKQYHQANSNLTLLERKWVIFITKHLPLLILENSSRSPRVVTNALDNIDEKVVKAIRIYFTEKDDNKTNNEDLFDDYPSTSLDIRHDFIKGLIMLNLQPASVINNYLREDQMIDTSILPTRDDLFVRNLQGIQEVVHNTNSFIISSLDTLELESITESITHDSSNGLFQVLHNFESVAPTKQREIVKAFLSIFEDAIKELNYNRIAKICALLFFNFSHSLTTILSFSSPAALMKTLIKFVDLSRNGRNGSNGNDESSEYETINISLSFSWAILLIINLTQTYGISVVDVALKYPELSIKNSFIINFISNLPNVSDKYYLEESNVNDSDMLTKSHNTVQSWLCDLFVNGSITDQLIQNIETRQLANLIPFIVKQVLLSVEIGVLTDISSLIGGFEYFLQPLLLVGLIKTFYWLEQFLSCVKNDTISEDILQGIFNLLNTLFNPVTLNEDSKAFHTAVLRLNAIPLLKVLRKFRVQSQSNYGIYSSDAQGDPNLEPLIAKLVAVLNVSPVYDVDPRIINSENDYSRKQLGYGKFLILNENPINKIMTNQINSFWSLHSSTYYNLDYLFELIELVTPKSFLFDVLKTLEYKLATYGVPGSENKRGSLDSEHVFDYFFYFLVLYDVKTAEEASQLIEYMENDAKKSKGDVDIKGEDLHEKNDSAEVRQETQPKAEATQDDDFDMLFGENDTSTQAYEEEEENEDNDGNNRTNNVPMIKAEETPSKTNKISILKRHSFAVLLHERKLLNDLALENGEITKTENEKFISYHDKYLCMLKTCVF" + }, + "nDF": { + "name": "nDF", + "chain_names": [ + "n" + ], + "start_res": 1, + "sequence": "MTTTIGSPQMLANEERLSNEMHALKNRSEQNGQEQQGPVKNTQLHGPSATDPETTATQKESLEMVPKDTSAATMTSAPPPALPHVEINQVSLALVIRNLTVFTMKELAQYMKTNVHTQANEPNSAKKIRFLQLIIFLRTQFLKLYVLVKWTRTIKQNNFHVLIDLLNWFRTTNMNVNNCIWALKSSLNSMTNAKLPNVDLVTALEVLSLGRPNLPTHNFKLSGVSNSMDMVDGMAKVPIGLILQRLKDLNLTVSIKIALMNIPKPLNSYHIKNGRIYFTVPNEFEIQLSTVNRQSPLFFVDLKLLFNTEAEQTVSAVTEATSTNGDSENNEENSSSNGNNLPLNKPRLEKLINEILLKSNDPLLSLYNFLHKYVLTLQLYMVHREFLKLANGGKFSKSNLIHNYDSKKSTITVRYWLNGKMDSKGKITIGIQRTTESLILKWDNQSASRAKNMPVIYNNIVSNIEGILDEIMFNHARIIRSELLARDIFQEDEENSDVLLFQLPTTCVSMAPIQLKIDLLSGQFYFRNPTPLLSNYASKINRAEGPEELARILQQLKLDKIIHVLTTMFENTGWSCSRIIKIDKPIRTQVNTGGESVVKKEDNKYAIAGNSTTNSDVSLLLQRDLFIRLPHWPLNWYLILSIISSKTSCVVEKRIGKIVSQRGKWNLKYLDNSNVMTVKLESITYQKIMILQRTILNRIINHMLIDSLNQLEIRNKICSSEMINEQKLPQYIIQGSNTNDNISIITLELESFLEGSKALNSILESSMFLRIDYSNSQIRLYAKFKRNTMMIQCQIDKLYIHFVQEEPLAFYLEESFTNLGIIVQYLTKFRQKLMQLVVLTDVVERLHKNFESENFKIIALQPNEISFKYLSNNDEDDKDCTIKISTNDDSIKNLTVQLSPSNPQHIIQPFLDNSKMDYHFIFSYLQFTSSLFKALKVILNERGGKFHESGSQYSTMVNIGLHNLNEYQIVYYNPQAGTKITICIELKTVLHNGRDKIQFHIHFADVAHITTKSPAYPMMHQVRNQVFMLDTKRLGTPESVKPANASHAIRLGNGVACDPSEIEPILMEIHNILKVDSNSSSS" + }, + "oDF": { + "name": "oDF", + "chain_names": [ + "o" + ], + "start_res": 1, + "sequence": "MSAAPVQDKDTLSNAERAKNVNGLLQVLMDINTLNGGSSDTADKIRIHAKNFEAALFAKSSSKKEYMDSMNEKVAVMRNTYNTRKNAVTAAAANNNIKPVEQHHINNLKNSGNSANNMNVNMNLNPQMFLNQQAQARQQVAQQLRNQQQQQQQQQQQQRRQLTPQQQQLVNQMKVAPIPKQLLQRIPNIPPNINTWQQVTALAQQKLLTPQDMEAAKEVYKIHQQLLFKARLQQQQAQAQAQANNNNNGLPQNGNINNNINIPQQQQMQPPNSSANNNPLQQQSSQNTVPNVLNQINQIFSPEEQRSLLQEAIETCKNFEKTQLGSTMTEPVKQSFIRKYINQKALRKIQALRDVKNNNNANNNGSNLQRAQNVPMNIIQQQQQQNTNNNDTIATSATPNAAAFSQQQNASSKLYQMQQQQQAQAQAQAQAQAQAQAQAQAQAAQAAQAQAQAQAQAQAQAQAQAQAQAQAQAQAQAQAQAHAQHQPSQQPQQAQQQPNPLHGLTPTAKDVEVIKQLSLDASKTNLRLTDVTNSLSNEEKEKIKMKLKQGQKLFVQVSNFAPQVYIITKNENFLKEVFQLRIFVKEILEKCAEGIFVVKLDTVDRLIIKYQKYWESMRIQILRRQAILRQQQQMANNNGNPGTTSTGNNNNIATQQNMQQSLQQMQHLQQLKMQQQQQQQQQQQQQQQQQQQQQQQHIYPSSTPGVANYSAMANAPGNNIPYMNHKNTSSMDFLNSMENTPKVPVSAAATPSLNKTINGKVNGRTKSNTIPVTSIPSTNKKLSISNAASQQPTPRSASNTAKSTPNTNPSPLKTQTKNGTPNPNNMKTVQSPMGAQPSYNSAIIENAFRKEELLLKDLEIRKLEISSRFKHRQEIFKDSPMDLFMSTLGDCLGIKDEEMLTSCTIPKAVVDHINGSGKRKPTKAAQRARDQDSIDISIKDNKLVMKSKFNKSNRSYSIALSNVAAIFKGIGGNFKDLSTLVHSSSPSTSSNMDVGNPRKRKASVLEISPQDSIASVLSPDSNIMSDSKKIKVDSPDDPFMTKSGATTSEKQEVTNEAPFLTSGTSSEQFNVWDWNNWTSAT" + }, + "pDF": { + "name": "pDF", + "chain_names": [ + "p" + ], + "start_res": 1, + "sequence": "MMLGEHLMSWSKTGIIAYSDSQSSNANICLTFLESINGINWRFHTPQKYVLHPQLHEVQYQESSSTLSTHSTTTSVNGSTTAGVGSTPNFGGNSNKSPPQFFYNISSIHWNNWFSLPGDMLAVCDELGNMTMLITGQRPDRATTYEKLTMVFQDNVYKIYNHVMPLKPVDKLKPMNIERKQTRKEYNTSILEFRWLTSSKSVIVSQFCAFDSSSNTYRSRAQQVPPYGVYHPPFIKYACLAIRKNGQIDFWYQFSNSKDHKKITLQLLDTSNQRFKDLQWLEFARITPMNDDQCMLITTYSKLSKNISFYKLHVNWNLNATKPNVLNDPSLKIQFILSTTLDPTDDEGHVLKLENLHVVSKSSIEKDPSPEILVLYNVCDTSKSLVKRYRLAPTQLSAEYLVILKPDLNIDRNNSTNQIFQSRRYNLRRHSDIVLDKKVTLITSEMFDAFVSFYFEDGTIESYNQNDWKLETERLISQSQLGKFKNIIASPLSAGFNYGKLPLPPSVEWMKVSPSMCGVIVKQYNKKWPQFYAAVQKNYADPEKDSINATALAFGYVKSLHKQISAEDLTIAAKTHILRISFLDRKRAKEFITTLLKSLYSFFNISPDAPKEIMDKIITSRPLQKIMLLQLELGSCFSQENIEEMARVILYLKNVLFAFNGVARNFHFAIEQISNNSNQQQNPKLFQTIFSKQDLIHSLIPVAKWFVKFITYLTQEILILINDPTNKEYTLVHGIFGAKMSRTLILSILNEIKKVTQIVAKFPETSYPILNESSTFLKLVLSESPVDFEKFETFLVDVNNKFIALCEQQPSQEREFSLLVKAEIPPEYAKVGDFLLQYANNAVISHANAAAVYFADTSGLKISNSEFFNPEIFHLLQPLEEGLIIDTDKLPIKNRTSKSFSKLLYDDVTCDKLSVSEISDGKLKRCSRCGSVTRAGNIISSDKTIVPTSIQTKRWPTMYTRLCICSGMLFEMDG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7USE.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7USE.json new file mode 100644 index 0000000000000000000000000000000000000000..b38a9cc07fe1584ca65f040d381a08dd96dd4760 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7USE.json @@ -0,0 +1,58 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MAAQVTLEDALSNVDLLEELPLPDQQPCIEPPPSSLLYQPNFNTNFEDRNAFVTGIARYIEQATVHSSMNEMLEEGQEYAVMLYTWRSCSRAIPQVKCNEQPNRVEIYEKTVEVLEPEVTKLMNFMYFQRNAIERFCGEVRRLCHAERRKDFVSEAYLITLGKFINMFAVLDELKNMKCSVKNDHSAYKRAAQFLRKMADPQSIQESQNLSMFLANHNKITQSLQQQLEVISGYEELLADIVNLCVDYYENRMYLTPSEKHMLLKVMGFGLYLMDGSVSNIYKLDAKKRINLSKIDKYFKQLQVVPLFGDMQIELARYIKTSAHYEENKSRWTCTSSGSSPQYNICEQMIQIREDHMRFISELARYSNSEVVTGSGRQEAQKTDAEYRKLFDLALQGLQLLSQWSAHVMEVYSWKLVHPTDKYSNKDCPDSAEEYERATRYNYTSEEKFALVEVIAMIKGLQVLMGRMESVFNHAIRHTVYAALQDFSQVTLREPLRQAIKKKKNVIQSVLQAIRKTVCDWETGHEPFNDPALRGEKDPKSGFDIKVPRRAVGPSSTQLYMVRTMLESLIADKSGSKKTLRSSLEGPTILDIEKFHRESFFYTHLINFSETLQQCCDLSQLWFREFFLELTMGRRIQFPIEMSMPWILTDHILETKEASMMEYVLYSLDLYNDSAHYALTRFNKQFLYDEIEAEVNLCFDQFVYKLADQIFAYYKVMAGSLLLDKRLRSECKNQGATIHLPPSNRYETLLKQRHVQLLGRSIDLNRLITQRVSAAMYKSLELAIGRFESEDLTSIVELDGLLEINRMTHKLLSRYLTLDGFDAMFREANHNVSAPYGRITLHVFWELNYDFLPNYCYNGSTNRFVRTVLPFSQEFQRDKQPNAQPQYLHGSKALNLAYSSIYGSYRNFVGPPHFQVICRLLGYQGIAVVMEELLKVVKSLLQGTILQYVKTLMEVMPKICRLPRHEYGSPGILEFFHHQLKDIVEYAELKTVCFQNLREVGNAILFCLLIEQSLSLEEVCDLLHAAPFQNILPRVHVKEGERLDAKMKRLESKYAPLHLVPLIERLGTPQQIAIAREGDLLTKERLCCGLSMFEVILTRIRSFLDDPIWRGPLPSNGVMHVDECVEFHRLWSAMQFVYCIPVGTHEFTVEQCFGDGLHWAGCMIIVLLGQQRRFAVLDFCYHLLKVQKHDGKDEIIKNVPLKKMVERIRKFQILNDEIITILDKYLKSGDGEGTPVEHVRCFQPPIHQSLASS" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MSRSVLQPSQQKLAEKLTILNDRGVGMLTRLYNIKKACGDPKAKPSYLIDKNLESAVKFIVRKFPAVETRNNNQQLAQLQKEKSEILKNLALYYFTFVDVMEFKDHVCELLNTIDVCQVFFDITVNFDLTKNYLDLIITYTTLMILLSRIEERKAIIGLYNYAHEMTHGASDREYPRLGQMIVDYENPLKKMMEEFVPHSKSLSDALISLQMVYPRRNLSADQWRNAQLLSLISAPSTMLNPAQSDTMPCEYLSLDAMEKWIIFGFILCHGILNTDATALNLWKLALQSSSCLSLFRDEVFHIHKAAEDLFVNIRGYNKRINDIRECKEAAVSHAGSMHRERRKFLRSALKELATVLSDQPGLLGPKALFVFMALSFARDEIIWLLRHADNMPKKSADDFIDKHIAELIFYMEELRAHVRKYGPVMQRYYVQYLSGFDAVVLNELVQNLSVCPEDESIIMSSFVNTMTSLSVKQVEDGEVFDFRGMRLDWFRLQAYTSVSKASLGLADHRELGKMMNTIIFHTKMVDSLVEMLVETSDLSIFCFYSRAFEKMFQQCLELPSQSRYSIAFPLLCTHFMSCTHELCPEERHHIGDRSLSLCNMFLDEMAKQARNLITDICTEQCTLSDQLLPKHCAKTISQAVNKKSKKQTGKKGEPEREKPGVESMRKNRLVVTNLDKLHTALSELCFSINYVPNMVVWEHTFTPREYLTSHLEIRFTKSIVGMTMYNQATQEIAKPSELLTSVRAYMTVLQSIENYVQIDITRVFNNVLLQQTQHLDSHGEPTITSLYTNWYLETLLRQVSNGHIAYFPAMKAFVNLPTENELTFNAEEYSDISEMRSLSELLGPYGMKFLSESLMWHISSQVAELKKLVVENVDVLTQMRTSFDKPDQMAALFKRLSSVDSVLKRMTIIGVILSFRSLAQEALRDVLSYHIPFLVSSIEDFKDHIPRETDMKVAMNVYELSSAAGLPCEIDPALVVALSSQKSENISPEEEYKIACLLMVFVAVSLPTLASNVMSQYSPAIEGHCNNIHCLAKAINQIAAALFTIHKGSIEDRLKEFLALASSSLLKIGQETDKTTTRNRESVYLLLDMIVQESPFLTMDLLESCFPYVLLRNAYHAVYKQSVTSSA" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MPLVKRNIDPRHLCHTALPRGIKNELECVTNISLANIIRQLSSLSKYAEDIFGELFNEAHSFSFRVNSLQERVDRLSVSVTQLDPKEEELSLQDITMRKAFRSSTIQDQQLFDRKTLPIPLQETYDVCEQPPPLNILTPYRDDGKEGLKFYTNPSYFFDLWKEKMLQDTEDKRKEKRKQKQKNLDRPHEPEKVPRAPHDRRREWQKLAQGPELAEDDANLLHKHIEVANGGGSGGSGGSGGSGGSGGSKRHPSTLPVISDARSVLLEAIRKGIQLRKVEEQREQEAKHERIENDVATILSRRIAVEYSDSEDDSEFDEVDWLE" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MAGQEDPVQREIHQDWANREYIEIITSSIKKIADFLNSFDMSCRSRLATLNEKLTALERRIEYIEARVTKGETLT" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MAELQMLLEEEIPGGRRALFDSYTNLERVADYCENNYIQSADKQRALEETKAYTTQSLASVAYLINTLANNVLQMLDIQASQLRRMESSINHISQTVDIHKEKVARREIGILTTNKNTSRTHKIIAPANLERPVRYIRKPIDYTILDDIGHGVKVSTQ" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MQAIKCVVVGDGAVGKTCLLISYTTNAFSGEYIPTVFDNYSANVMVDGKPVNLGLWDTAGQEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSALTQRGLKTVFDEAIRAVLCPPPVKKRKRK" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MQAIKCVVVGDGAVGKTCLLISYTTNAFSGEYIPTVFDNYSANVMVDGKPVNLGLWDTAGLEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSALTQRGLKTVFDEAIRAVLCPPPVKKRKRK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7WFF.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7WFF.json new file mode 100644 index 0000000000000000000000000000000000000000..b2a5865d3553015f12ff54a1ce33b67721d8335a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7WFF.json @@ -0,0 +1,138 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MIIYATAVQTINSFVKLESLKEVYGLIWIFVPIFSLVLGIITGVLVIVWLEREISAGIQQRIGPEYAGPLGILQALADGTKLLFKENLRPSRGNTPLFSIGPSIAVISILLSYSVIPFSNHLVLADLNIGIFLWIAISSIAPIGLLMSGYGSNNKYSFLGGLRAAAQSISYEIPLTLCVLSISLLSNSLSTVDIVEAQSKYGFWGWNLWRQPIGFIIFLISSLAECERLPFDLPEAEEELIAGYQTEYSGIKFGLFYVASYLNLLISSLFVTVLYLGGWNISIPYISILELFQRDQIFGTTIGIFITLAKTYLFLFVSIATRWTLPRLRMDQLLNLGWKFLLPISLGNLLLTTSFQLFSL" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MIWHVQNENFILDSTRIFMKAFHLLLFDGSFIFPECILIFGLILLLMIDSTSDQKDIPWLYFISSTSFVMSITALLFRWREEPMISFSGNFQTNNFNEIFQFLILLCSTLCIPLSVEYIECTEMAITEFLLFILTATLGGMFLCGANDLITIFVAPECFSLCSYLLSGYTKKDIRSNEATMKYLLMGGASSSILVHGFSWLYGSSGGEIELQEIVNGLINTQMYNSPGISIALIFITVGIGFKLSLAPSHQWTPDVYEDSPTPVVAFLSVTSKVAASASATRIFDIPFYFSSNEWHLLLEILAILSMIFGNLIAITQTSMKRMLAYSSIGQIGYVIIGIIVGDSNGGYASMITYMLFYIAMNLGTFACIILFGLRTGTDNIRDYAGLYTKDPFLALSLALCLLSLGGLPPLAGFFGKLHLFWCGWQAGLYFLVSIGLLTSVLSIYYYLKIIKLLMTGRNQEITPHMRNYRISPLRSNNSIELSMIVCVIASTIPGISMNPIIAIAQDTLFSF" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MFLLYEYDIFWAFLLISSAIPVLAFLISGVLSPIRKGPEKLSSYESGIEPIGDAWLQFRIRYYMFALVFVVFDVETVFLYPWAMSFDVLGVSAFIEAFIFVLILILGLVYAWRKGALEWS" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MYLVFTTNDFPWLTIIVVFPISAGSLMLFLPHRGNKVNKWYTICICILELLLTTYAFCYNFKMDDPLIQLSEDYKWIDFFDFYWRMGIDGLSIGTILLTGFITTLATLAAFPVTRDSRFFHFLMLAMYSGQIGSFSSRDLLLFFIMWELELIPVYLLLSMWGGKKRLYSATKFILYTAGSSIFLLIGVLGISLYGSNEPTLNLELLANKSYPVTLEILFYIGFLIAFAVKSPIIPLHTWLPDTHGEAHYSTCMLLAGILLKMGAYGLVRINMELLPHAHSMFSPWLLVVGTIQIIYAASTSPGQRNLKKRIAYSSVSHMGFIIIGISSITDPGLNGAILQIISHGFIGAALFFLAGTSYDRIRLVYLDEMGGMAISIPKIFTMFTILSMASLALPGMSGFIAEFIVFFGIITSQKYFLISKIFIIFVMAIGMILTPIYLLSMLRQMFYGYKLINIKNFSFFDSGPRELFLSISILLPIIGIGIYPDFVLSLASDKVESILSNYFYG" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MILEHVLVLSAYLFLIGLYGLITSRNMVRALMCLELILNAVNMNFVTFSDFFDNSQLKGEIFCIFVIAIAAAEAAIGLAIVSSIYRNRKSIRINQSTLLNK" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MEHTYQYSWIIPFIPLPVPILLGVGLLLFPTATKNLRRMWTFLSIFLLSIVMIFSIYLSIQQIFLSCIHQNVWSWTINNEFSFEFGYFIDPLTSIMSILITTVGILVLIYSDNYMSHDQGYLRFFAYMGFFNTSMLGLVTSSNLIQVYFFWELVGMCSYLLIGFWFTRPIAANACQKAFVTNRVGDFGLLLGILGLYWITGSFEFQDLFEIFNNLILNNRVNLLFLTLCAFLLFVGPIAKSAQFPLHVWLPDAMEGPTPISALIHAATMVAAGIFLVARLLPLFIVIPSIMYIISLIGIITVLLGATLALAQKDIKRGLAYSTMSQLGYMMLALGMGSYRSALFHLITHAYSKALLFLGSGSIIHSMEAIVGYSPDKSQNMILMGGLTKHVPITKTAFLIGTLSLCGIPPLACFWSKDEILNDSLLFSPIFAIIACSTAGLTAFYMFRIYLLTFEGHLNTYFLNYSGKKSGSFYSLSLWGKEEEKKLNKNFGLVPLLTMNNTKRASFFCNKTYKISNNVRNQIFITVENFGLNTRTFYYPHESDNTILFPMLILVLFTLFIGAIGIPFNQEGIDFDILSKFFTPSINLLHKNSQNFVDWYEFLRNATFSVSIAFFGIFIAYCLYKPFYSSLLNLTLLNSFQKWNSKRIHWEKLINFVYNWSYNRGYIDSFFKTSLIESIRRLAKQTTFFDKRIIDGITNGVGITSFFVGEVTKYIGGSRISSYLFLYLSYVLIFLMILFFFYFEKF" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MDLPGPIHDFLLVFLGSGLLVGGLGVVLLPNPIFSAFSLGFVLVCISLLYILSNSHFVAAAQLLIYVGAINVLIIFAVMFMNDSEYSTDFNLWTIGNGITSLVCTTILFLLMSTILDTSWYGVIWTTKLNQILEQDLISNSQQIGIHLSTDFFLPFELISIILLVALIGAISVARQ" + }, + "aDF": { + "name": "aDF", + "chain_names": [ + "a" + ], + "start_res": 1, + "sequence": "MASSLPLLPKPISPFFKTPPFSTSKPLVFLNFQTRLTSRSSDVSVNLKKKNNPWLDPFDSGEDPDNEYGSLFADGKQDEDPRPPDNPDNPYGFLKFPKGYTVELASLPLKIRGDVRRCCCVISGGVYENLLFFPTIQLIKDRYPGVQVDILTTERGKQTYELNKNVRWANVYDPDDHWPEPAEYTDMIGLLKGRYYDMVLSTKLAGLGHAAFLFMTTARDRVSYIYPNVNSAGAGLMLSETFTAENTNLSELGYSMYTQMEDWLGRPFRSVPRTPLLPLRVSISRKVKEVVAAKYRNAGAVTGKFIVIHGIESDSKASMQSKGDADSLLSLEKWAKIIKGVRGFKPVFVIPHEKERENVEDFVGDDTSIVFITTPGQLAALINDSAGVIATNTAAIQLANARDKPCIGLFSSEEKGKLFVPYAEEKSNCVIIASKTGKLADIDIGTVKNAMQVFEGSLALV" + }, + "bDF": { + "name": "bDF", + "chain_names": [ + "b" + ], + "start_res": 1, + "sequence": "MASLISFSLLPKPKAVRSSISAPQTQTINTEKLEDKFGRKGIKFSESNNIPMVELKVRNGSSLKLSLSDAHVLSYKPKVYWKDEGFEEVLYTVDGDESRGGVGVVIVNGEEPKGGSSVISGCDWSVKDTDSDAIDALQIELSCTAGVLDITYIVSLYPVSMATALVVKNNGRKPVTLKPGIMSYLRFKKRSGAGIQGLKGCSYCPNPPLSSPFELLSPSEAMKAESSGWFGSEEGEKPGIWAVEDSVITLLEKKMSRIYGAPPAERLKAVYNTPPSKFETIDQGRGLFFRMIRIGFEEMYVGSPGSMWDKYGKQHYFVCTGPTSMLVPVDVASGETWRGAMVIEHDNL" + }, + "cDF": { + "name": "cDF", + "chain_names": [ + "c" + ], + "start_res": 1, + "sequence": "MGSVQLSGSGLVASLPPNHSFSHKTKLNKPNSYFFRSKHNAARTKTVRAISTAPASQPPAADEPDEPPAVDFAFVHSVLLPDGTPDVHWRRANGGQKLRDIMLDSNIELYGPYSKPLSNCAGVGTCATCMVEIVNGKELLNPRTDIEKEKLKRKPKNWRLACQTNVGNPDSTGLVVIQQLPEWKAHEWNIPKNIPNDDDLETST" + }, + "dDF": { + "name": "dDF", + "chain_names": [ + "d" + ], + "start_res": 1, + "sequence": "MAEAFTSFTFTNLHIPSSYNHSPKQNSGPNHGYWLSNVNEKRERNLMRGSLCVRKALPHDLPLMAVMVQQIEGMRDIITEKHVWHLSDKAIKNVYMFYIMFTCWGCLYFGSAKDPFYDSEEYRGDGGDGTGYWVYETVCISPFLILLGKKEKNLEMHTNYN" + }, + "eDF": { + "name": "eDF", + "chain_names": [ + "e" + ], + "start_res": 1, + "sequence": "MATVTILSPKSIPKVTDSKFGARVSDQIVNVVKCGKSGRRLKLAKLVSAAGLSQIEPDINEDPIGQFETNSIEMEDFKYGYYDGAHTYYEGEVQKGTFWGAIADDIAAVDQTNGFQGLISCMFLPAIALGMYFDAPGEYLFIGAALFTVVFCIIEMDKPDQPHNFEPQIYKLERGARDKLINDYNTMSIWDFNDKYGDVWDFTIEKDDIATR" + }, + "fDF": { + "name": "fDF", + "chain_names": [ + "f" + ], + "start_res": 1, + "sequence": "MAVSSLSIRCGGFSPTISHKTEILCPNPSLKACCLLSSGGKADSSESTYQKGSGNNWKRRQALVGVGTLVATSIPATLLLAEEIPKSYSPFVDREDGYSYYYPSDWREFDFRAHDSAFKDRYLQLQNVRVRFIPTEKNDIHEVGPMEEVVYDLVKHKFAAPNQVATIYDMKERVEDGKNYYTFEYGLRTPIYATTSFATVAVGNNRYYTLIVGANERRWRKVKKQLQVVADSLKILQI" + }, + "gDF": { + "name": "gDF", + "chain_names": [ + "g" + ], + "start_res": 1, + "sequence": "MSSFTTTNTPPPYLLRKIYHRRVNQPFSVVCCTGEPQQDIFTRRRTLTSLITFTVIGGATSSALAQEKWGTRSFIKEKYFMPGLSPEDAAARIKQTAEGLRDMREMLDHMSWRYVIFYIRLKQAYLSQDLTNAMNILPESRRNDYVQAANELVENMSELDFYVRTPKVYESYLYYEKTLKSIDNVVEFLA" + }, + "hDF": { + "name": "hDF", + "chain_names": [ + "h" + ], + "start_res": 1, + "sequence": "MAHFIDLNSLTNTLPSLPKLPESRKTGKSSGFACRRTEEFQEPDSVQITRRMTLGFAVSIGLTGILGENNVSLAQDNGFWIDGPLPIPPIYNNIVNEKTGTRTFIKKGVYVADIGTKGRMYRVKKNAFDLLAMEDLIGPDTLNYVKKYLRLKSTFLFYDFDNLISAAASEDKQPLTDLANRLFDNFEKLEDAAKTKNLAETESCYKDTKFLLQEVMTRMA" + }, + "iDF": { + "name": "iDF", + "chain_names": [ + "i" + ], + "start_res": 1, + "sequence": "MAISTLTLTQSLYTRSFRPTIFFSSSSSSSFSCLCSSSSDCEPKLSVKKRVFGVGLGFLASSILSLTPLDADATRIDYYATVGDPLCEYSYAKSGLGFCDLDVGFGDEAPRGVLVNIHYTARFADGTLFDSSYKRARPLTMRIGVGKVIRGLDQGILGGEGVPPMRVGGKRKLQIPPKLAYGPEPAGCFSGDCNIPGNATLLYDINFVEIYPGSNTR" + }, + "jDF": { + "name": "jDF", + "chain_names": [ + "j" + ], + "start_res": 1, + "sequence": "MATLSMTLSLSAPPRRLSPINTSAFTSTSFRLRTKSSFDSISFSSSTPFSASSLLLHTSYTKRNHRCFSVQSNAEVVTEPQSKITHKVYFDISVGNPVGKLAGRIVIGLYGDDVPQTVENFRALCTGEKGFGYKGSTFHRVIRDFMIQGGDFEKGNGTGGKSVYGRTFKDENFKLSHVGPGVLSMANAGPNTNGSQFFICTIKTSWLDGRHVVFGQVIEGMEVVKLIEEQETDRGDRPRKKVVIADCGQLPMSEA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7XHO.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7XHO.json new file mode 100644 index 0000000000000000000000000000000000000000..0c6012bd487dde55d62b0b9e522664501b457156 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7XHO.json @@ -0,0 +1,131 @@ +{ + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "c" + ], + "start_res": 1, + "sequence": "MAASGLDHLKNGYRRRFCRPSRARDINTEQGQNVLEILQDCFEEKSLANDFSTNSTKSVPNSTRKIKDTCIQSPSKECQKSHPKSVPVSSKKKEASLQFVVEPSEATNRSVQAHEVHQKILATDVSSKNTPDSKKISSRNINDHHSEADEEFYLSVGSPSVLLDAKTSVSQNVIPSSAQKRETYTFENSVNMLPSSTEVSVKTKKRLNFDDKVMLKKIEIDNKVSDEEDKTSEGQERKPSGSSQNRIRDSEYEIQRQAKKSFSTLFLETVKRKSESSPIVRHAATAPPHSCPPDDTKLIEDEFIIDESDQSFASRSWITIPRKAGSLKQRTISPAESTALLQGRKSREKHHNILPKTLANDKHSHKPHPVETSQPSDKTVLDTSYALIGETVNNYRSTKYEMYSKNAEKPSRSKRTIKQKQRRKFMAKPAEEQLDVGQSKDENIHTSHITQDEFQRNSDRNMEEHEEMGNDCVSKKQMPPVGSKKSSTRKDKEESKKKRFSSESKNKLVPEEVTSTVTKSRRISRRPSDWWVVKSEESPVYSNSSVRNELPMHHNSSRKSTKKTNQSSKNIRKKTIPLKRQKTATKGNQRVQKFLNAEGSGGIVGHDEISRCSLSEPLESDEADLAKKKNLDCSRSTRSSKNEDNIMTAQNVPLKPQTSGYTCNIPTESNLDSGEHKTSVLEESGPSRLNNNYLMSGKNDVDDEEVHGSSDDSKQSKVIPKNRIHHKLVLPSNTPNVRRTKRTRLKPLEYWRGERIDYQGRPSGGFVISGVLSPDTISSKRKAKENIGKVNKKSNKKRICLDNDERKTNLMVNLGIPLGDPLQPTRVKDPETREIILMDLVRPQDTYQFFVKHGELKVYKTLDTPFFSTGKLILGPQEEKGKQHVGQDILVFYVNFGDLLCTLHETPYILSTGDSFYVPSGNYYNIKNLRNEESVLLFTQIKR" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H" + ], + "start_res": 1, + "sequence": "MEEQPQMQDADEPADSGGEGRAGGPPQVAGAQAACSEDRMTLLLRLRAQTKQQLLEYKSMVDASEEKTPEQIMQEKQIEAKIEDLENEIEEVKVAFEIKKLALDRMRLSTALKKNLEKISRQSSVLMDNMKHLLELNKLIMKSQQESWDLEEKLLDIRKKRLQLKQASESKLLEIQTEKNKQKIDLDSMENSERIKIIRQNLQMEIKITTVIQHVFQNLILGSKVNWAEDPALKEIVLQLEKNVDMM" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MSPQKRVKNVQAQNRTSQGSSSFQTTLSAWKVKQDPSNSKNISKHGQNNPVGDYEHADDQAEEDALQMAVGYFEKGPIKASQNKDKTLEKHLKTVENVAWKNGLASEEIDILLNIALSGKFGNAVNTRILKCMIPATVISEDSVVKAVSWLCVGKCSGSTKVLFYRWLVAMFDFIDRKEQINLLYGFFFASLQDDALCPYVCHLLYLLTKKENVKPFRVRKLLDLQAKMGMQPHLQALLSLYKFFAPALISVSLPVRKKIYFKNSENLWKTALLAVKQRNRGPSPEPLKLMLGPANVRPLKRKWNSLSVIPVLNSSSYTKECGKKEMSLSDCLNRSGSFPLEQLQSFPQLLQNIHCLELPSQMGSVLNNSLLLHYINCVRDEPVLLRFYYWLSQTLQEECIWYKVNNYEHGKEFTNFLDTIIRAECFLQEGFYSCEAFLYKSLPLWDGLCCRSQFLQLVSWIPFSSFSEVKPLLFDHLAQLFFTSTIYFKCSVLQSLKELLQNWLLWLSMDIHMKPVTNSPLETTLGGSMNSVSKLIHYVGWLSTTAMRLESNNTFLLHFILDFYEKVCDIYINYNLPLVVLFPPGIFYSALLSLDTSILNQLCFIMHRYRKNLTAAKKNELVQKTKSEFNFSSKTYQEFNHYLTSMVGCLWTSKPFGKGIYIDPEILEKTGVAEYKNSLNVVHHPSFLSYAVSFLLQESPEERTVNVSSIRGKKWSWYLDYLFSQGLQGLKLFIRSSVHHSSIPRAEGINCNNQY" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K" + ], + "start_res": 1, + "sequence": "MNQEDLDPDSTTDVGDVTNTEEELIRECEEMWKDMEECQNKLSLIGTETLTDSNAQLSLLIMQVKCLTAELSQWQKKTPETIPLTEDVLITLGKEEFQKLRQDLEMVLSTKESKNEKLKEDLEREQRWLDEQQQIMESLNVLHSELKNKVETFSESRIFNELKTKMLNIKEYKEKLLSTLGEFLEDHFPLPDRSVKKKKKNIQESSVNLITLHEMLEILINRLFDVPHDPYVKISDSFWPPYVELLLRNGIALRHPEDPTRIRLEAFHQ" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L" + ], + "start_res": 1, + "sequence": "MDSYSAPESTPSASSRPEDYFIGATPLQKRLESVRKQSSFILTPPRRKIPQCSQLQEDVDPQKVAFLLHKQWTLYSLTPLYKFSYSNLKEYSRLLNAFIVAEKQKGLAVEVGEDFDIKVIFSTLLGMKGTQRDPEAFLVQIVSKSQLPSENREGKVLWTGWFCCVFGDSLLETVSEDFTCLPLFLANGAESNTAIIGTWFQKTFDCYFSPLAINAFNLSWMAAMWTACKMDHYVATTEFLWSVPCSPQSLDISFAIHPEDAKALWDSVHKTPGEVTQEEVDLFMDCLYSHFHRHFKIHLSATRLVRVSTSVASAHTDGKIKILCHKYLIGVLAYLTELAIFQIE" + }, + "MDF": { + "name": "MDF", + "chain_names": [ + "M" + ], + "start_res": 1, + "sequence": "MSVLRPLDKLPGLNTATILLVGTEDALLQQLADSMLKEDCASELKVHLAKSLPLPSSVNRPRIDLIVFVVNLHSKYSLQNTEESLRHVDASFFLGKVCFLATGAGRESHCSIHRHTVVKLAHTYQSPLLYCDLEVEGFRATMAQRLVRVLQICAGHVPGVSALNLLSLLRSSEGPSLEDL" + }, + "NDF": { + "name": "NDF", + "chain_names": [ + "N" + ], + "start_res": 1, + "sequence": "MDETVAEFIKRTILKIPMNELTTILKAWDFLSENQLQTVNFRQRKESVVQHLIHLCEEKRASISDAALLDIIYMQFHQHQKVWDVFQMSKGPGEDVDLFDMKQFKNSFKKILQRALKNVTVSFRETEENAVWIRIAWGTQYTKPNQYKPTYVVYYSQTPYAFTSSSMLRRNTPLLGQALTIASKHHQIVKMDLRSRYLDSLKAIVFKQYNQTFETHNSTTPLQERSLGLDINMDSRIIHENIVEKERVQRITQETFGDYPQPQLEFAQYKLETKFKSGLNGSILAEREEPLRCLIKFSSPHLLEALKSLAPAGIADAPLSPLLTCIPNKRMNYFKIRDK" + }, + "ODF": { + "name": "ODF", + "chain_names": [ + "O" + ], + "start_res": 1, + "sequence": "MEQANPLRPDGESKGGVLAHLERLETQVSRSRKQSEELQSVQAQEGALGTKIHKLRRLRDELRAVVRHRRASVKACIANVEPNQTVEINEQEALEEKLENVKAILQAYHFTGLSGKLTSRGVCVCISTAFEGNLLDSYFVDLVIQKPLRIHHHSVPVFIPLEEIAAKYLQTNIQHFLFSLCEYLNAYSGRKYQADRLQSDFAALLTGPLQRNPLCNLLSFTYKLDPGGQSFPFCARLLYKDLTATLPTDVTVTCQGVEVLSTSWEEQRASHETLFCTKPLHQVFASFTRKGEKLDMSLVS" + }, + "PDF": { + "name": "PDF", + "chain_names": [ + "P" + ], + "start_res": 1, + "sequence": "MDAELAEVRALQAEIAALRRACEDPPAPWEEKSRVQKSFQAIHQFNLEGWKSSKDLKNQLGHLESELSFLSTLTGINIRNHSKQTEDLTSTEMTEKSIRKVLQRHRLSGNCHMVTFQLEFQILEIQNKERLSSAVTDLNIIMEPTECSELSEFVSRAEERKDLFMFFRSLHFFVEWFEYRKRTFKHLKEKYPDAVYLSEGPSSCSMGIRSASRPGFELVIVWRIQIDEDGKVFPKLDLLTKVPQRALELDKNRAIETAPLSFRTLVGLLGIEAALESLIKSLCAEENN" + }, + "QDF": { + "name": "QDF", + "chain_names": [ + "Q" + ], + "start_res": 1, + "sequence": "MSGKANASKKNAQQLKRNPKRKKDNEEVVLSENKVRNTVKKNKNHLKDLSSEGQTKHTNLKHGKTAASKRKTWQPLSKSTRDHLQTMMESVIMTILSNSIKEKEEIQYHLNFLKKRLLQQCETLKVPPKKMEDLTNVSSLLNMERARDKANEEGLALLQEEIDKMVETTELMTGNIQSLKNKIQILASEVEEEEERVKQMHQINSSGVLSLPELSQKTLKAPTLQKEILALIPNQNALLKDLDILHNSSQMKSMSTFIEEAYKKLDAS" + }, + "RDF": { + "name": "RDF", + "chain_names": [ + "R" + ], + "start_res": 1, + "sequence": "MPVKRSLKLDGLLEENSFDPSKITRKKSVITYSPTTGTCQMSLFASPTSSEEQKHRNGLSNEKRKKLNHPSLTESKESTTKDNDEFMMLLSKVEKLSEEIMEIMQNLSSIQALEGSRELENLIGISCASHFLKREMQKTKELMTKVNKQKLFEKSTGLPHKASRHLDSYEFLKAILN" + }, + "SDF": { + "name": "SDF", + "chain_names": [ + "S" + ], + "start_res": 1, + "sequence": "MEEEAETEEQQRFSYQQRLKAAVHYTVGCLCEEVALDKEMQFSKQTIAAISELTFRQCENFAKDLEMFARHAKRTTINTEDVKLLARRSNSLLKYITDKSEEIAQINLERKAQKKKKSEDGSKNSRQPAEAGVVESEN" + }, + "TDF": { + "name": "TDF", + "chain_names": [ + "T" + ], + "start_res": 1, + "sequence": "MADHNPDSDSTPRTLLRRVLDTADPRTPRRPRSARAGARRALLETASPRKLSGQTRTIARGRSHGARSVGRSAHIQASGHLEEQTPRTLLKNILLTAPESSILMPESVVKPVPAPQAVQPSRQESSCGSLELQLPELEPPTTLAPGLLAPGRRKQRLRLSVFQQGVDQGLSLSQEPQGNADASSLTRSLNLTFATPLQPQSVQRPGLARRPPARRAVDVGAFLRDLRDTSLAPPNIVLEDTQPFSQPMVGSPNVYHSLPCTPHTGAEDAEQAAGRKTQSSGPGLQKNSPGKPAQFLAGEAEEVNAFALGFLSTSSGVSGEDEVEPLHDGVEEAEKKMEEEGVSVSEMEATGAQGPSRVEEAEGHTEVTEAEGSQGTAEADGPGASSGDEDASGRAASPESASSTPESLQARRHHQFLEPAPAPGAAVLSSEPAEPLLVRHPPRPRTTGPRPRQDPHKAGLSHYVKLFSFYAKMPMERKALEMVEKCLDKYFQHLCDDLEVFAAHAGRKTVKPEDLELLMRRQGLVTDQVSLHVLVERHLPLEYRQLLIPCAYSGNSVFPAQ" + }, + "UDF": { + "name": "UDF", + "chain_names": [ + "U" + ], + "start_res": 1, + "sequence": "MAPRGRRRPRPHRSEGARRSKNTLERTHSMKDKAGQKCKPIDVFDFPDNSDVSSIGRLGENEKDEETYETFDPPLHSTAIYADEEEFSKHCGLSLSSTPPGKEAKRSSDTSGNEASEIESVKISAKKPGRKLRPISDDSESIEESDTRRKVKSAEKISTQRHEVIRTTASSELSEKPAESVTSKKTGPLSAQPSVEKENLAIESQSKTQKKGKISHDKRKKSRSKAIGSDTSDIVHIWCPEGMKTSDIKELNIVLPEFEKTHLEHQQRIESKVCKAAIATFYVNVKEQFIKMLKESQMLTNLKRKNAKMISDIEKKRQRMIEVQDELLRLEPQLKQLQTKYDELKERKSSLRNAAYFLSNLKQLYQDYSDVQAQEPNVKETYDSSSLPALLFKARTLLGAESHLRNINHQLEKLLDQG" + }, + "WDF": { + "name": "WDF", + "chain_names": [ + "W" + ], + "start_res": 1, + "sequence": "MALSTIVSQRKQIKRKAPRGFLKRVFKRKKPQLRLEKSGDLLVHLNCLLFVHRLAEESRTNACASKCRVINKEHVLAAAKVILKKSRG" + }, + "XDF": { + "name": "XDF", + "chain_names": [ + "X" + ], + "start_res": 1, + "sequence": "MEGAGAGSGFRKELVSRLLHLHFKDDKTKVSGDALQLMVELLKVFVVEAAVRGVRQAQAEDALRVDVDQLEKVLPQLLLDF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7ZKQ.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7ZKQ.json new file mode 100644 index 0000000000000000000000000000000000000000..1b2231c678254a86098a6633bd5ef2a5c4122708 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/7ZKQ.json @@ -0,0 +1,42 @@ +{ + "2DF": { + "name": "2DF", + "chain_names": [ + "2" + ], + "start_res": 1, + "sequence": "MLILAIISLITFVSMSKLSDNRAIIRLINIYLILVLVLDSFLYLLFLNNQTYTVMGELLIFNSFTFYIDMLIYFIMIVISSLYGYNLYNNNLYKTLFEPKKELIILFLINILGALLIVHSNDFITLFVAIELQSYSIYLITAIYNSSYKASKASMLYFFMGGILSILIAYSINTYYSVLNSYTLHSLDSLIINTLDLNLILIALSLGLLFKIGIAPLHKWLISIYENTPILITIYISLIPKISILSYLVLSNISINSLVISILAILTLLVGSVGGLLQIKIKRLLAFSGLTNAGYMMLLLLLNNNEFSYLYYITQYSISHLAIFMIIIFSIYYINYINNQYNPIIYVNQLKGLIHDNAYLVLSMAIVVFSFIGIPPLLGFFGKLNILMSILNNGYYFISIVLIVASLISALYYLYLLNVSIQDKNNILINSNETVSSVLSYILSSLIILITFGFIYNSLIIDIFNVYFN" + }, + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MSANPAIVRPTETTEQVLVNFTKPNSLETVLTKCDEELGGYSTVNLALERPTTGKPYGRFFGNLSLDLPKDNKMVTRSGFAMFRTLDQPSSMFKTNAWNWEQYRHLELRVRGDRRKYFVNVQSATPLASDLYQHRLFIQTPGEWETVVIPIDDFILTNKGVVQEQMAMDTANVYTVGIGLIDRQYGPYNLDIEYIKAVAHPPLEFKPKKEYEVEKETILLTPGQPMELGKGKVKELEENLYFQGAEAAAKEAAAKAWSHPQFEKGGGSGGGSGGSAWSHPQFEK" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MPKNALLRSARQVAISRVFATSRASHVVSHAPILASVRPRSNPAPYRRNFSSSRALRNDYGLDTAERSLKESLVPFNGAPVDRKVVRDQLMELISVSPGQVFPISVIPVVKSAYYELFRENERVLSAGDTKTLFGAVAGNNPEDVQDLPFVLAVYHQAEQAAETNRDSRDNILLLGKYFLFQDRLDNFWKLLEAQIKTHDDVDAGFVKQLLELISVDPHLTLGNVARVLQLKTDNHVSSSDELRNALSATLEQLYYKENEGSEFFLSLVENHILDSKDFTPSDSVVAMILNTCVNEGREDLGQSVLRNVVSRVGNLSPGQEDPQNCWGFWSSVAMDLHGSKTDVKAFISRLEALPHRTKATWDILIRYAVFKADLAGRNDLLQVRALLAEMQKVGFEPDAETYFDAYRSSKSIKPDVVHLFEAELDIEKDTSIFAIEMDKALKNHDTLEALSIFYESFEQGAQWENKRLHMEAMTELLIQYAGLNDTSVADILQLVQRIEPICAQGRIPYSAETAIAQNVLQRHSDTANFYTFMNRQYGNTADKVTKQDPQIRPHTYQVIHDYIYSCESERADLAWEMYGLLHKFYVVPFADYYKAIKFFAQDVKRQDYALLTFQQIRKNHDLHGQPAATSEMVAFLFHEFAKTKYKRGIKRLHEVVALETSFDVNRDVLNEMMAAYVSVEDLNRVQDCWAQLQQLPPSIGANNRSVDVLLSYFKDNIHYTERTWQGIPEFGLLPTLENYEQYLINNCRTGNYRRALEITKNMEIDSGLKPTAKIIAAVYNYTFTEQRKLEVEQWAEKAHPEMWLELKEGDKLKSLCLPANSDNDNVESLLKQASADMDEEMSGGIVKVESV" + }, + "TDF": { + "name": "TDF", + "chain_names": [ + "T" + ], + "start_res": 1, + "sequence": "MSFRNVSLRGSQLLGKLDSRGWGWYVAKKWNIGLVYTMCKVFLRCKKVDIKGLDNLLEAHRQARLEGRGLLTVMNHTSVLDDPVVWGMLPNDNGWIPYLMRWATGAKDICYKNKLYSLFFGAGQVLPITRFGIGGPFQPGMDMCVRLLNPNNKIKYSAKYTPYLVHTNATSYPFWRESNWVHFFPEGYVHQALEPHEGTMRYFRWGTSRAVLEPVTPPIIVPMFSHGLQKVFQEIPKGYEMEGNNTNKDRTISIRIGEPISETTVAGFRNEWINLCHKENVGLNAETMPDVLKNGQEAKDLRSKVAAYLREEVEKLRLTVPNMNPELPEFKEPEFWSDIDKVHKGVYNHRGKVRMLRNPTKGLIEVVEANKD" + }, + "bDF": { + "name": "bDF", + "chain_names": [ + "b" + ], + "start_res": 1, + "sequence": "MALFTSLVGASGLGFATKFLSNKIRLKPAGYYPLGYVFSGVAWAGLGLVLHNVHQHSLEVLEKKKTALSEQRTE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8A3T.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8A3T.json new file mode 100644 index 0000000000000000000000000000000000000000..24997141658c7aaaef633d2cd6ed1d1727a0730d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8A3T.json @@ -0,0 +1,134 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MDPIGINKVLDHLAPSELIKPVKSCHNKPSVLVLDDRIVDAATKDLYVNGFQEEIQYQNPTPENLQHMFHQGIEILDSARMINVTHLALWKPSSFKLGNPVDFALDDNYDTFWQSDGGQPHQLDIMFSKRMDICVMAIFFSMIADESYAPSLVKVYAGHSPSDARFYKMLEVRNVNGWVALRFLDNREDDQLLKCQFIRLLFPVNHENGKDTHLRGIRLYVPSNEPHQDTHEWAQTLPETNNVFQDAILR" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MSTNLNPFMNNTPSSSPLKGSESKRVSKRPISSSSSASLLSSPSRRSRPSTVYGDRYIPSRTDIDFNSIVSISSMASVPALNPSSTEDQVEYQKERQAHETYNTLLKNELFGEMLSKDTVGSESSIDRIKNTRPSTRGNVHAENTTRHGYELERVSTPPPEAAGLEEFSPHSTPVTPRRLFTSQQDEITRPSSNSVRGASLLTYQQRKGRRLSAASLLQSQFFDSMSPVRPDSKQLLLSPGKQFRQIAKVPYRVLDAPSLADDFYYSLIDWSSTDVLAVALGKSIFLTDNNTGDVVHLCDTENEYTSLSWIGAGSHLAVGQANGLVEIYDVMKRKCIRTLSGHIDRVACLSWNNHVLTSGSRDHRILHRDVRMPDPFFETIESHTQEVCGLKWNVADNKLASGGNDNVVHVYEGTSKSPILTFDEHKAAVKAMAWSPHKRGVLATGGGTADRRLKIWNVNTSIKMSDIDSGSQICNMVWSKNTNELVTSHGYSKYNLTLWDCNSMDPIAILKGHSFRVLHLTLSNDGTTVVSGAGDETLRYWKLFDKPKAKVQPNSLIFDAFNQIR" + }, + "CD0": { + "name": "CD0", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MTSKPSTRNDYLPRETHNGEYTGDSPEWQLQINITNKIGGINGDIWLSRDGRSVKWCIEDQCLRQFTYNQKIIKAGYIDFEKTPDCFVVVLSDIAHVYMLKNGGSTTVCFPFQIGNAFWYANGVILERETSASFMDGGYDLKPIEFDLKHKYITLTDPMAPFGLISITNTFKGGINSASGNKTDILQDFQLVLFPSDKDKCIAVFLDRNSKVLRFYYSRILSSDQSRKGELTISSTKKTGLDAAGNSQKSGGISKDLRKFSHLTRRSTSINSNSHDFNAAERVLSGNVGNASGRTDIFALPSSCSRRSLSATLDRMGNNIAPTNRAAPSGFFDSSSANTATHSNITPVSQPMQQQQQEYLNQTATSSKDIVLTEISSLKLPDDIIFTSRRLSSILSKLKFLSLRFERREGLLIFHEPTHFCKIWLIDLLPDVLDSIPFKIYGNSPQNMIRLENLKLKEPSRIQAMYIHELLESCLILVSEGQNKEEYKACLYDPFVKITSPSKNISEELTKQNSLPSLQKLFPYPETSFTKLCFEAVKYITSPAFNISFIFLWQSAYSILLSRANDDVVGGLKMEHDAFSLVLSLLILPIPSSSAQEYQEYKEIYERDLFQHLKQDSEITSSVLPRIVIGLHLIREEYSLNVLCRNEHALLGQFLRFATAAMGWPDLWQSYYVPKMDSESKTFLHPREQNSTFFHPLDEPPSITKSLYSITENSSIPLCPFISFSRLVATDTQVELRITPRSFKILGLYELVHSPNFLPDYVLGILSSFKVDKDELQTYPLGILVPLQNILKILEDKLSEVRDNLELLDRADLQRCSAIINSIRSDSKEVLKRGQRDSYMLCKVPLAKNRSSLSKKPSDIYSILSEIVKSASQV" + }, + "CD1": { + "name": "CD1", + "chain_names": [ + "C" + ], + "start_res": 875, + "sequence": "PLDGSAMRMSNIQDDEDIDEGRSLKLNAGLIFSEDKRFTHVVSLLAYYRPTKTQFFTTKTEYAQILAQKKYFAKIMALRTCTNGVGWGAVAYATEKPISTQKWVIQPLNLISVFPDDTKITVKAPEDIAHDIVEWGQFHAGVSSGLRISKKATGITGSWIAFNKPKELDAYHGGFLLGLGLNGHLKNLEEWHIYNYLSPRNTHISIGLLLGMSSSMKGSMDSKLIKVISVHLVAFLPSGSSDLNIDLKLQTAGIIGMGMLYLNSRHKRMSDSIFAQLVSLLNVNDEMVADEEYRLAAGISLGLINLGAGQTKLRKWDSSLLGLGDDLPEDVYDSSDVEQNVMYEDLTTKLLEIVTSTYDVENDWIPENSQIGAVIAIMFLFLKSNNFGISNMLKVDLKEILKANINTRPELLMYREWASNMILWEFIGDDLSFIMKDVDIGVKFSELNTDLLPIYYTMAGRILAMGIRFASTGNLKIRNILLSLVDKFLPLYQYPGKQNLDFRLTISVINVLTNVIVVSLSMVMCASGDLEVLRRVKYLHEVASGPYSDLFQEIPSSKSDVSGVTQVTSNTNTPGNSDRERVDETAASLDDERSSNGSDISDPTAYLEDKKDIDDHYGKFISTNLALGFLFLGSGQYALNTSTLESIAFLSMSVLPTYTTPHPLQELKHFWSMAVEPRCLVIKDISTGDAVNNVPIELVVEEDVEKEEVIREISTPCLLPDFSKIKSIRVKMHGYFPLEVNFTKDYSASDFFSGGTIIYIQRKSESVFENKASFRNVEDIHVALKRKAAESKNYSRLNLKNEQGNTTSSQLVESLGIQDLTMVELDTLLSAGNNTALTDSESYNLGLLCSDKNSGDILDCQLELWYKSFGPHDE" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "P" + ], + "start_res": 1, + "sequence": "MNDDSQDKIIHDIRIQLRKAATELSRWKLYGSSKWAAEALAGLAEAIDVDQTHSLADESPLRNKQGVPKQMFEIPQNGFGLSETEYDLYLLGSTLFDAKEFDRCVFFLKDVTNPYLKFLKLYSKFLSWDKKSQESMENILTTGKFTDEMYRANKDGDGSGNEDINQSGHQRANLKMVSNEHESQSNISSILKEINTFLESYEIKIDDDEADLGLALLYYLRGVILKQEKNISKAMSSFLKSLSCYSFNWSCWLELMDCLQKVDDALLLNNYLYQNFQFKFSENLGSQRTIEFNIMIKFFKLKVFEELNGQLEDYFEDLEFLLQVFPNFTFLKAYNATISYNNLDYVTAESRFDDIVKQDPYRLNDLETYSNILYVMQKNSKLAYLAQFVSQIDRFRPETCCIIANYYSARQEHEKSIMYFRRALTLDKKTTNAWTLMGHEFVELSNSHAAIECYRRAVDICPRDFKAWFGLGQAYALLDMHLYSLYYFQKACTLKPWDRRIWQVLGECYSKTGNKVEAIKCYKRSIKASQTVDQNTSIYYRLAQLYEELEDLQECKKFMMKCVDVEELLEGIVTDETVKARLWLAIFEIKAGNYQLAYDYAMGVSSGTSQEIEEARMLARECRRHM" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MNQNGDKNEGKLFQLPSLPPWKTPRFNKANFNNFTTPLRKRSTRVINDDSMPITGEVLEERTADDLYGINMDVDEVDYLNTLSHIEEEKQYDYSPFCERNTLRESRIDSFLKAERAAHCLVFHKVGHLDGIDSYRPDIDIMCGEEANKYDSANPEGNGSMLLESVPGCNKEDLERLSRREFVTNSKPNMRRLDDIINHETNALKSFWNDSGLVNSLQSHHLHEEYLLLQEELKNVYKIKCHDRVPIESLRDKCRRHYSNEDSSFL" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F", + "H" + ], + "start_res": 1, + "sequence": "MAVNPELAPFTLSRGIPSFDDQALSTIIQLQDCIQQAIQQLNYSTAEFLAELLYAECSILDKSSVYWSDAVYLYALSLFLNKSYHTAFQISKEFKEYHLGIAYIFGRCALQLSQGVNEAILTLLSIINVFSSNSSNTRINMVLNSNLVHIPDLATLNCLLGNLYMKLDHSKEGAFYHSEALAINPYLWESYEAICKMRATVDLKRVFFDIAGKKSNSHNNNAASSFPSTSLSHFEPRSQPSLYSKTNKNGNNNINNNVNTLFQSSNSPPSTSASSFSSIQHFSRSQQQQANTSIRTCQNKNTQTPKNPAINSKTSSALPNNISMNLVSPSSKQPTISSLAKVYNRNKLLTTPPSKLLNNDRNHQNNNNNNNNNNNNNNNNNNNNNNNNIINKTTFKTPRNLYSSTGRLTTSKKNPRSLIISNSILTSDYSITLPEIMYNFALILRSSSQYNSFKAIRLFESQIPSHIKDTMPWCLVQLGKLHFEIINYDMSLKYFNRLKDLQPARVKDMEIFSTLLWHLHDKVKSSNLANGLMDTMPNKPETWCCIGNLLSLQKDHDAAIKAFEKATQLDPNFAYAYTLQGHEHSSNDSSDSAKTCYRKALACDPQHYNAYYGLGTSAMKLGQYEEALLYFEKARSINPVNVVLICCCGGSLEKLGYKEKALQYYELACHLQPTSSLSKYKMGQLLYSMTRYNVALQTFEELVKLVPDDATAHYLLGQTYRIVGRKKDAIKELTVAMNLDPKGNQVIIDELQKCHMQE" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G", + "W" + ], + "start_res": 1, + "sequence": "MIRRAPTTLQLSHDDVTSLIDDLNEQKLKQQLNIEKTKYFQGKNGGSLHSNTDFQDTSQNIEDNNNDNDNDIDEDDDMSSYNDKAASVAHTRVLNSLHLSTDSNTAHETSNANDNHNPFYIREE" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MSSSSYRDSYFQYRHLPAPHHILYAEWNQDILALPDEVANITMAMKDNTRTDAEEGRAPQDGERNSNVRESAQGKALMTSEQNSNRYWNSFHDEDDWNLFNGMELESNGVVTFAGQAFDHSLNGGTNSRNDGANEPRKETITGSIFDRRITQLAYARNNGWHELALPQSR" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J", + "K" + ], + "start_res": 1, + "sequence": "MKFCLYCCHCYIVICGKATHYYKSSKATSNLKSSNRVLMRNPMSPSEQHSQHNSTLAASPFVSNVSAARTQQSLPTDAQNDRLQQPWNRTNTATSPYQSLANSPLIQKLQANIMTPHQPSANSNSNSNSITGNVVNDNNLLASMSKNSMFGSTIPSTLRKVSLQREYKDSVDGVVRDEDNDEDVHNNGDAAANANNDRESKLGHNGPLTTTTLTTTTTATQLDVSELSAIERLRLWRFDALMQHMYRTAEYIADKVYNISNDPDDAFWLGQVYYNNNQYVRAVELITRNNLDGVNILCRYLLGLSFVKLQRFDDALDVIGEYNPFSEDPSTTAANTMSNNGNNSNTSQPVTDGGIKMESSLCFLRGKIYFAQNNFNKARDAFREAILVDIKNFEAFEMLLSKNLLTPQEEWDLFDSLDFKEFGEDKEIMKNLYKINLSKYINTEDITKSNEILAKDYKLADNVDVVRSKVDICYTQCKFNECLELCETVLENDEFNTNILPAYIGCLYELSNKNKLFLLSHRLAETFPKSAITWFSVATYYMSLDRISEAQKYYSKSSILDPSFAAAWLGFAHTYALEGEQDQALTAYSTASRFFPGMHLPKLFLGMQFMAMNSLNLAESYFVLAYDICPNDPLVLNEMGVMYFKKNEFVKAKKYLKKALEVVKDLDPSSRTTISIQLNLGHTYRKLNENEIAIKCFRCVLEKNDKNSEIHCSLGYLYLKTKKLQKAIDHLHKSLYLKPNNSSATALLKNALELNVTLSLDASHPLIDKSNLMSQASKDKASLNKKRSSLTYDPVNMAKRLRTQKEIFDQNNKALRKGGHDSKTGSNNADDDFDADMELEKSSIPENLYF" + }, + "NDF": { + "name": "NDF", + "chain_names": [ + "N" + ], + "start_res": 1, + "sequence": "MARALRDISLFNDIRKDQNSAGAKHERYNMRDLRSKKNQHVNGIDDYEDDSLDRFIRRKKSRVVKYIPSLSAYNVFNEFPYYPTSASQLLDGKLDEFLMLSEQYKSRLPKIRKLGWNRFKPIGINKTMYELEMLRSRARAQNAEGNNEEDFRQHDSREEDPRNNGSIGRVILPHILQENEEYDTGEGVTGLHSMPNDSMAILANNSANNSQNEEVSEEDEISYDYDAEFDHVVDEDDNEEGEVPGEGVEGIEVQRERIVPDDLLMRPTSLSRSLQQFVEEAHHLDRNPYDIDSDNDGEDSKVELDMNPDFEDDVGREHDYNSEYSQEPTSYGGITPDLASNWRNWTRERITSLDELMERRARQQRGQD" + }, + "ODF": { + "name": "ODF", + "chain_names": [ + "O" + ], + "start_res": 1, + "sequence": "MSKYGPLGITNFITPYDLCILILIHAHCSQDNGISVPTAVFLRLISPTRPSLEWNPLLKDNSNLRSSSIVPPPVLPILDNIIRILLDDKDGNKIALTLMGYLEAINGLDSINRLMMDLEKNCLVNNYRSMKMRTTSTRRQMTRASFLGTFLSTCIRKYQIGDFEMRETIWINLQNFKTVFKHTPLWLRFKDNVHIQKVKNCLLANDEISVEDQQMVEFFQHFNNGNDADSKTMNEENYGTLISIQHLQSIVNRQIVNWLDNTEFNLMGQEETSSTYEEQSGLVFDLLDTLSLNDATKFPLIFILKYLEAIKENSYQTALDSLHNYFDYKSTGNSQNYFHISLLSLATFHSSFNECDAAINSFEEATRIARENKDMETLNLIMIWIINFIEVHPEYANRFYITVEQIIKYLKNSSDVEDANIFSNAYKFETLLSMVKESKTAEVSSSLLKFMAITLQNVPSQNFDLFQSLVSYEVKFWKELGYESISDVYEKFLSKTSSSSLRNYDSSIINQDIKVAFKALEEDDFLKVKQYLLKSESLELDYDQKINLKYLRVKYLVKIGDYDLSMRLINQYVKECCEEVADSNWRFKFEIESINVLLLSDVGIRSLPKIIKLIDEYKEIGNPLRCVILLLKLCEVLIQVGKSMEAECLISCNLSTILEFPFVRKKTDELLESLSVEEDRDVQMT" + }, + "QDF": { + "name": "QDF", + "chain_names": [ + "Q" + ], + "start_res": 1, + "sequence": "MSSPINDYFIDYNPLFPIFATRIAKGLAIYRVSDHARLAVIPIRNINLVANYDWDTTTGKFLSIFFKDGTIRIHDIFKDGRLVSFLRIPSTKISKGIWDRIPLRYEPNNRDFACNIIDDLPKLIRFVKDSKRINIVPYTQPNSLWRGPDEDDLDSNEKLDVHVVFNEGNDKITVFFNGDYAVFLSVDNIENENSLKSIIKVQDGFYQCFYEDGTVQTLNLGPLLQSKSSVNLLNYIMVIKELIGYMLTHLEFINRELATPYLDFVKRLCDEAYGYGKLKSELEALFLLGEISCDLEDWLCNSVGEKNFKRWKYLGCEAYQKTVQILTLIFVPACERIIIYVEKLRAILQAFSIQNKLSYTSDLTAVEVLLKSSQKLLTMTLNSIIGLGRDETLFEKFFIWFNDRLHEALDEDYKLKFQFEDDLYFGYDLLSYFDRILSKKGTEPSSIIDVKLYRDLINSMSDMEKDIAQSNVNSHIQQHILVDLKTDVFAQKYPSSQINLLDAIKLPKHNYIVYLIQVTKHNSAQEPFSEENKKKLYIGTLKDENLGIISKESSVKIPALFKSYRLSSTRFVPNRVHSLLRDIGLSDSNYHSSHVTDYRGENYENEEDDGTIAIPAYIRENRENDDFIACTAKVSVDGRSASLVFPKEKQNV" + }, + "SDF": { + "name": "SDF", + "chain_names": [ + "S" + ], + "start_res": 1, + "sequence": "MTGHVSKTSHVPKGRPSSLAKKAAKRAMAKVNSNPKRASGHLERVVQSVNDATKRLSQPDSTVSVATKSSKRKSRDTVGPWKLGKTLGKGSSGRVRLAKNMETGQLAAIKIVPKKKAFVHCSNNGTVPNSYSSSMVTSNVSSPSIASREHSNHSQTNPYGIEREIVIMKLISHTNVMALFEVWENKSELYLVLEYVDGGELFDYLVSKGKLPEREAIHYFKQIVEGVSYCHSFNICHRDLKPENLLLDKKNRRIKIADFGMAALELPNKLLKTSCGSPHYASPEIVMGRPYHGGPSDVWSCGIVLFALLTGHLPFNDDNIKKLLLKVQSGKYQMPSNLSSEARDLISKILVIDPEKRITTQEILKHPLIKKYDDLPVNKVLRKMRKDNMARGKSNSDLHLLNNVSPSIVTLHSKGEIDESILRSLQILWHGVSRELITAKLLQKPMSEEKLFYSLLLQYKQRHSISLSSSSENKKSATESSVNEPRIEYASKTANNTGLRSENNDVKTLHSLEIHSEDTSTVNQNNAITGVNTEINAPVLAQKSQFSINTLSQPESDKAEAEAVTLPPAIPIFNASSSRIFRNSYTSISSRSRRSLRLSNSRLSLSASTSRETVHDNEMPLPQLPKSPSRYSLSRRAIHASPSTKSIHKSLSRKNIAATVAARRTLQNSASKRSLYSLQSISKRSLNLNDLLVFDDPLPSKKPASENVNKSEPHSLESDSDFEILCDQILFGNALDRILEEEEDNEKERDTQRQRQNDTKSSADTFTISGVSTNKENEGPEYPTKIEKNQFNMSYKPSENMSGLSSFPIFEKENTLSSSYLEEQKPKRAALSDITNSFNKMNKQEGMRIEKKIQREQLQKKNDRPSPLKPIQHQELRVNSLPNDQGKPSLSLDPRRNISQPVNSKVESLLQGLKFKKEPASHWTHERGSLFMSEHVEDEKPVKASDVSIESSYVPLTTVATSSRDPSVLAESSTIQKPMLSLPSSFLNTSMTFKNLSQILADDGDDKHLSVPQNQSRSVAMSHPLRKQSAKISLTPRSNLNANLSVKRNQGSPGSYLSNDLDGISDMTFAMEIPTNTFTAQAIQLMNNDTDNNKINTSPKASSFTKEKVIKSAAYISKEKEPDNSDTNYIPDYTIPNTYDEKAINIFEDAPSDEGSLNTSSSESDSRASVHRKAVSIDTMATTNVLTPATNVRVSLYWNNNSSGIPRETTEEILSKLRLSPENPSNTHMQKRFSSTRGSRDSNALGISQSLQSMFKDLEEDQDGHTSQADILESSMSYSKRRPSEESVNPKQRVTMLFDEEEEESKKVGGGKIKEEHTKLDNKISEESSQLVLPVVEKKENANNTENNYSKIPKPSTIKVTKDTAMESNTQTHTKKPILKSVQNVEVEEAPSSDKKNWFVKLFQNFSSHNNATKASKNHVTNISFDDAHMLTLNEFNKNSIDYQLKNLDHKFGRKVVEYDCKFVKGNFKFKIKITSTPNASTVITVKKRSKHSNTSSNKAFEKFNDDVERVIRNAGRS" + }, + "TDF": { + "name": "TDF", + "chain_names": [ + "T" + ], + "start_res": 1, + "sequence": "MSFQITPTRDLKVITDELQTLSSYIFHTNIVDDLNSLLTWMSPNDAKSNHQLRPPSLRIKNIIKVLFPNNATTSPYSMINTSQANNSIVNEGNTNKELQLQLFSTLKEFYIFQVRYHFFLHFNNINYLKDIQRWENYYEFPLRYVPIFDVNVNDWALELNSLRHYLLNRNIKFKNNLRTRLDKLIMDDDFDLADNLIQWLKSANGSLSSTELIVNALYSKINKFCEDNMSRVWNKRFMIMETFNKFINQYWSQFSKLVGCPEDDHELTTTVFNCFESNFLRIRTNEIFDICVLAYPDSKVTLLELRKIMKDFKDYTNIVTTFLSDFKKYILNPSVTTVDALLRYVKTIKAFLVLDPTGRCLHSITTFVKPYFQERKHLVNVLLYAMLDLPEEELKEKINFNVDMKALLSLVDTLHDSDINQDTNITKRDKNKKSPFLWNLKVKGKRELNKDLPIRHAMLYEHILNYYIAWVPEPNDMIPGNIKSSYIKTNLFEVLLDLFESREFFISEFRNLLTDRLFTLKFYTLDEKWTRCLKLIREKIVKFTETSHSNYITNGILGLLETTAPAADADQSNLNSIDVMLWDIKCSEELCRKMHEVAGLDPIIFPKFISLLYWKYNCDTQGSNDLAFHLPIDLERELQKYSDIYSQLKPGRKLQLCKDKGKVEIQLAFKDGRKLVLDVSLEQCSVINQFDSPNDEPICLSLEQLSESLNIAPPRLTHLLDFWIQKGVLLKENGTYSVIEHSEMDFDQAQKTAPMEIENSNYELHNDSEIERKYELTLQRSLPFIEGMLTNLGAMKLHKIHSFLKITVPKDWGYNRITLQQLEGYLNTLADEGRLKYIANGSYEIVKNGHKNS" + }, + "UDF": { + "name": "UDF", + "chain_names": [ + "U" + ], + "start_res": 1, + "sequence": "MKVKINEVHSVFAWSWHIPSTSDEDAANNDPIGNDEDEDVCGICRASYNGTCPSCKFPGDQCPLVIGLCHHNFHDHCIYRWLDTPTSKGLCPMCRQTFQLQKGLAINDAHVQKFVEIVSRRREEMIEEGVAEEFVDFDEPIRQNTDNPIGRQQVDTILDEDFLLR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8A5O.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8A5O.json new file mode 100644 index 0000000000000000000000000000000000000000..87317c6b6d5e6d664e7705158a5735551768c415 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8A5O.json @@ -0,0 +1,42 @@ +{ + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MSLAVLLNKEDKDISDFSKTTAGKSAKKNSRERVADVAPTRVLDKKQAYLSQLNSEFNRIKRRDSIEQLYQDWKFINLQEFELISEWNQQSKDWQFDNTNDSQDLHFKKLYRDMSMINKEWAEYQSFKNANLSDIINEKDADEDEEDDEDELEDGEEDMEEDEASTGRHTNGKSMRGNGIQKSRKKDAAAAAAIGKAIKDDQTHADTVVTVNGDENEDGNNGEDEDNDNDNENNNDNDNDNENENDNDSDNDDEEENGEEDEEEEEIEDLDEEDFAAFEEQDDNDDEDFNPDVEKRRKRSSSSSSSTKLSMNSLSLITSKKINKNITINSDRPKIVRELIKMCNKNKHQKIKKRRFTNCIVTDYNPIDSKLNIKITLKQYHVKRLKKLINDAKREREREEALKNNVGLDGNDLDNDEDGSESHKRRKLNNNTANGADDANKRKFNTRHGLPTYGMKMNAKEARAIQRHYDNTYTTIWKDMARKDSTKMSRLVQQIQSIRSTNFRKTSSLCAREAKKWQSKNFKQIKDFQTRARRGIREMSNFWKKNEREERDLKKKIEKEAMEQAKKEEEEKESKRQAKKLNFLLTQTELYSHFIGRKDYKDDDDKGTDYKDDDDK" + }, + "UDF": { + "name": "UDF", + "chain_names": [ + "U" + ], + "start_res": 1, + "sequence": "MSQEEAESSIIYEEPIDIPLEDDDDEDELEEENSVPLSSQADQENAENESDDSVDNVVGSETPRSVTGLSVDPRDVADEEDEDEEGEDEDEDEDDNDVDNEDENDNDNANENENELGSSRDKRAPPAVQTSKRYKKYPKLDPAKAPPGKKVPLHLLEKRRLGRIKAAEEFAKTLKKIGIEKVETTTLPATGLFQPLMLINQKNYSSDYLKKDDQIFALRDRKFLRNNNTSQISSTNTPDVIDLKSLPHSEASAAPLNDEIDLNDPTATIVIHPGSNSIKIGFPKDDHPVVVPNCVAVPKKWLDLENSEHVENVCLQREQSEEFNNIKSEMEKNFRERMRYYKRKVPGNAHEQVVSFNENSKPEIISEKNDPSPIEWIFDDSKLYYGSDALRCVDEKFVIRKPFRGGSFNVKSPYYKSLAELISDVTKLLEHALNSETLNVKPTKFNQYKVVLVIPDIFKKSHVETFIRVLLTELQFQAVAIIQESLATCYGAGISTSTCVVNIGAAETRIACVDEGTVLEHSAITLDYGGDDITRLFALFLLQSDFPLQDWKIDSKHGWLLAERLKKNFTTFQDADVAVQLYNFMNRSPNQPTEKYEFKLFDEVMLAPLALFFPQIFKLIRTSSHKNSSLEFQLPESRDLFTNELNDWNSLSQFESKEGNLYCDLNDDLKILNRILDAHNIIDQLQDKPENYGNTLKENFAPLEKAIVQSIANASITADVTRMNSFYSNILIVGGSSKIPALDFILTDRINIWRPSLLSSASFPQFYKKLTKEIKDLEGHYVNAPDKTEDENKQILQAQIKEKIVEELEEQHQNIEHQNGNEHIFPVSIIPPPRDMNPALIIWKGASVLAQIKLVEELFITNSDWDVHGSRILQYKCIFTY" + }, + "VDF": { + "name": "VDF", + "chain_names": [ + "V" + ], + "start_res": 1, + "sequence": "MDSEVAALVIDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGIMVGMGQKDSYVGDEAQSKRGILTLRYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPMNPKSNREKMTQIMFETFNVPAFYVSIQAVLSLYSSGRTTGIVLDSGDGVTHVVPIYAGFSLPHAILRIDLAGRDLTDYLMKILSERGYSFSTTAEREIVRDIKEKLCYVALDFEQEMQTAAQSSSIEKSYELPDGQVITIGNERFRAPEALFHPSVLGLESAGIDQTTYNSIMKCDVDVRKELYGNIVMSGGTTMFPGIAERMQKEITALAPSSMKVKIIAPPERKYSVWIGGSILASLTTFQQMWISKQEYDESGPSIVHHKCF" + }, + "WDF": { + "name": "WDF", + "chain_names": [ + "W" + ], + "start_res": 1, + "sequence": "MSNAALQVYGGDEVSAVVIDPGSYTTNIGYSGSDFPQSILPSVYGKYTADEGNKKIFSEQSIGIPRKDYELKPIIENGLVIDWDTAQEQWQWALQNELYLNSNSGIPALLTEPVWNSTENRKKSLEVLLEGMQFEACYLAPTSTCVSFAAGRPNCLVVDIGHDTCSVSPIVDGMTLSKSTRRNFIAGKFINHLIKKALEPKEIIPLFAIKQRKPEFIKKTFDYEVDKSLYDYANNRGFFQECKETLCHICPTKTLEETKTELSSTAKRSIESPWNEEIVFDNETRYGFAEELFLPKEDDIPANWPRSNSGVVKTWRNDYVPLKRTKPSGVNKSDKKVTPTEEKEQEAVSKSTSPAANSADTPNETGKRPLEEEKPPKENNELIGLADLVYSSIMSSDVDLRATLAHNVVLTGGTSSIPGLSDRLMTELNKILPSLKFRILTTGHTIERQYQSWLGGSILTSLGTFHQLWVGKKEYEEVGVERLLNDRFR" + }, + "XDF": { + "name": "XDF", + "chain_names": [ + "X" + ], + "start_res": 1, + "sequence": "MSQESSVLSESQEQLANNPKIEDTSPPSANSRDNSKPVLPWDYKNKAIEIKSFSGYKVNFTGWIRRDVREERQRGSEFTASDVKGSDDKATRKKEPADEDPEVKQLEKEGEDGLDS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8ADL.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8ADL.json new file mode 100644 index 0000000000000000000000000000000000000000..834809e877140a1a4f23df831613267de11b86c6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8ADL.json @@ -0,0 +1,89 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A", + "I" + ], + "start_res": 1, + "sequence": "MSLSPHVENASIPKGSTPIPKNRNVSSIGKGEFLGSSSSNNSSFRMNHYSNSGQPSVLDSIRRPNLTPTFSYSNGVYMPESHRTSSFNDSYLPYDKNPYAKTTGSMSNKSNMKIKTKKNAINTNTRKSSGLIYTTKVDKELSSIDKVNDPNINGLVCAGKTHLGLYKFSPSDRSIKCVHDFITPNSNTSTRGTTSLLPKLSKRTRQNKFSTIADVKTGFNNYKNCIAVCNNSTAISIYDLNKSSSIDNPLITSLCEHTRSINSFDFNMVESNLIISGGQDSCVKIWDLRSNKSKSSNRSDISINTASDSIRDVKWMPGYNFASKNDQGSSTYGNLKSGYKFASIHDSGYLLKFDLRQPAQYEKKLNAHTGPGLCLNWHPNQEYIATGGRDGKCCLWFVGDNANAAENTVLNYGNSPSLHAPNTSLNNSGSLAFPKLTINTGYPVTKLKFKPAYSSNIYNSLLGISSMGDEAEVRIYSLARKYIPKHVLLSETPSLGLVWWDENLIFNIDKGTRINGWDINKEPTVLENLSKNTTTWRDLDGNGLLSVDQEIGSYEVVEPELQPTSSTTCKKHPGTIKNPKNGNPENQGIIGGIKKGFSHTGLTSFTPERPPTLKAGPTFSTKSLTLASGASSFNSSSASLTSLTPQTENREEIAIEPPCIITLDIPQIFNNIRLTKIAHSRKKNVISESSSMKNSPVEKFKYLARQLKFSYIREHNVSDSADTAYKNDIENIDVVKNATETHGDNTTTTNNNDDGDDDDDDDDDDKIIESHLLKKYNFPENNTWATLMNEKVNNKKSKRNSSSSREFDEKDVRSSISSISASRQSHDRARKIDKNVEAELQEKIQTLVDLISIATHNASVYLSIDDLTNFKIWILIRDSLLWDLKWMTSSQISSDNASNMDANESSDFEAGENLKTGKEFPEEDGAGTSGAESLVEERPQAFRANSDEPSDAEKKPVSKLKEQLKNTEIIPYAQPNEDSDEVLTKLKELQNQRLESRTKMGETVSDDVIIEEDEHEHQEEEQPHDSPTKSAQFHASPIAKSIPILQKREHRKSFIDTFMLHSPNGYNGDTDIGNEDDNISPRFTYNSVSPRSKVSSLQSYATTTSQLETFKKLSSHTAPIIGSPRHAPSRPDSIGREQLSSSLTKKLAKCKKIIADPPWDTKKLIKQLYNQATETGNVVLTVNILFLFQTIYQITEIDIAKDAIAHFLLLLHRYELFGIAADVLKYCPFEDIMGSEGDQSSIRLFCERCGELITNESSKEKLRAEAQQTGNKKIMDKFGYWYCDSCKKKNTSCVLCERPLKKLTMVILPCGHEGHFQCIQEWFLDENEQECPGGCPGVAFI" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B", + "G", + "J", + "O" + ], + "start_res": 1, + "sequence": "MGLIKKVTHWSYDNLIDYLSVNPTRDEVTHYKVDPENESDESIIKLHTVKDFGSITCLDYSESEIGMIGVGEKNGYLRIFNISGQNSSSPASHAPVGLNANNETSMTNASGGKAAQAENIVGSVSNLKDTQGYPVSETNYDIRVRAKKQRCINSLGINTNGLIAMGLDRNKHDSSLQIWDMNYHDDSHETINPMFSYCTNESIVSLKFLNDTSVLAASTKFLKEIDVRSPNPIYQHPTRLTYDIKLNPFNDWQFSTYGDDGTLAIWDRRKLSDQASLGDLNVASPLLTFEKLVGSGAASRKYMNSCFRWSCVRNNEFATLHRGDTIKRWRLGYYCDSNRDIAADDDNEMNIENLFVSSVHDTNTMYDRVATFDYIPRSNNGTSLICMRQSGTIYRMPISEVCSKAILNNRNSLLLSNFENTEIDEIRVNNEHEKSNLENVKTILKNLSFEDLDVSEDYFPSGHDEPNNEIEYSELSEEENEGSNDVLDSKRGFELFWKPEKLLEKDISVIMRTRASLGYGLDPMNTVEMIDSSKNLQNNAYIRNTWRWIAIAKASVDDGTMVSGDLDLGYEGVIGIWNGINGISNQDRYRQETILSDKQLNKEMEKIIKLRRKNRDRNSPIANAAGSPKYVQRRLCLIISGWDLSRSDYEDKYNIIMKNGHYEKAAAWAVFFGDIPKAVEILGSAKKERLRLIATAIAGYLAYKDLPGNNAWRQQCRKMSSELDDPYLRVIFAFIADNDWWDILYEPAISLRERLGVALRFLNDTDLTTFLDRTSSTVIENGELEGLILTGITPNGIDLLQSYVNKTSDVQSAALISIFGSPRYFRDQRVDEWIQTYRDMLKSWELFSMRARFDVLRSKLSRTKTGVLTADIKPRQIYIQCQNCKQNINTPRTSSPSSAVSTSAGNYKNGEAYRRNNADYKKFNTGSSEAQAADEKPRHKYCCPHCGSSFPRCAICLMPLGTSNLPFVINGTQSRDPMQTEDSQDGANRELVSRKLKLNEWFSFCLSCNHGMHAGHAEEWFDRHNVCPTPGCTCQCNK" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "Q" + ], + "start_res": 1, + "sequence": "MCSSINEGPYNSPTFGKSLSLKVDGGFNAVSINPSGRDIVLASRQGLYIIDLDDPFTPPRWLHHITPWQVADVQWSPHPAKPYWIVSTSNQKAIIWNLAKSSSNAIEFVLHGHSRAITDINFNPQHPDVLATCSVDTYVHAWDMRSPHRPFYSTSSWRSAASQVKWNYKDPNVLASSHGNDIFVWDLRKGSTPLCSLKGHVSSVNSIDFNRFKYSEIMSSSNDGTVKFWDYSKSTTESKRTVTTNFPIWRGRYLPFGEGYCIMPMVGGNNAVYLINLCDDDDSEQNKKTKLQPIYAFKGHSDRVIDFLWRSRHTCDGDYDDREFQLVTWSKDCDLKLWPISDSIYGKVNFDRGKRLEEKLPDYDYCSYNKEPENRENVQKNEFRRLRENFVTTSGLKKNKTNHITWLSGIRMNSATSQEDLFNETKIQNLGEEVSAIGHKFPKVVFEKISVSTRELCLTLNGPWSEENPDDYIFLRISINFPLNYPNKGDPPKFTIEENSNLTMSKRQEILSNLATIGQKYTDSNLYCLEPCIRFVLGEKVSLEDIEEGQEPLLNFDIADHIDFEELSSLDSSYSDSQNPENLSSQSDIESYKEALVFPDTSNQGLDFGRNLALDTTPVPNGCGSCWTATGELFCFFANEKKPEKKQNAIIKLSQKEAGVEKHPFKIEPQVLYDKEVDSSVITAADELKARPKRYVDTLGLGGGTNGDSRTYFDDETSSDDSFDSVADDWDDILRNDIIVRTKIPILRGNFKAFSSVHSESGKTVESTKKNKNLVISKNFSSLLSDRKELALEYLFMDATPEGFARNNALVAEKFDLDEISHCWQILSDMLIDQSDYDPYTTIWNNHPMGIKWFIKEAIVYFERQQNLQMLAMLCCVILSARRKKIPARYYGQELENMEGTIVFNDNESQNTSFWKGSDAFSTRSRSSTVTPNFYGNHLRGKNIHGGDNSSIRSDDHHARLRTHNTLNGSSKFTEPAQKQGSRAISSSPFHSRMPDIKVELLHDDIIEAYEQEDLLHLEVSDIPKFQTYIYQYSKLLFRWGLPLERVKILKVSTDFRSSYSSQGIPPNNNKKSPYNGVLTHWIENNEFGEEKFLARNCNYCDLRVTRSSFICGNCQHVLHSSCARIWWEIGDECPSGCGCNCPEMFDA" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "E", + "F", + "L", + "M", + "N" + ], + "start_res": 1, + "sequence": "MQPFDSGHDDLVHDVVYDFYGRHVATCSSDQHIKVFKLDKDTSNWELSDSWRAHDSSIVAIDWASPEYGRIIASASYDKTVKLWEEDPDQEECSGRRWNKLCTLNDSKGSLYSVKFAPAHLGLKLACLGNDGILRLYDALEPSDLRSWTLTSEMKVLSIPPANHLQSDFCLSWCPSRFSPEKLAVSALEQAIIYQRGKDGKLHVAAKLPGHKSLIRSISWAPSIGRWYQLIATGCKDGRIRIFKITEKLSPLASEESLTNSNMFDNSADVDMDAQGRSDSNTEEKAELQSNLQVELLSEHDDHNGEVWSVSWNLTGTILSSAGDDGKVRLWKATYSNEFKCMSVITAQQ" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H", + "P" + ], + "start_res": 1, + "sequence": "MVVIANAHNELIHDAVLDYYGKRLATCSSDKTIKIFEVEGETHKLIDTLTGHEGPVWRVDWAHPKFGTILASCSYDGKVLIWKEENGRWSQIAVHAVHSASVNSVQWAPHEYGPLLLVASSDGKVSVVEFKENGTTSPIIIDAHAIGVNSASWAPATIEEDGEHNGTKESRKFVTGGADNLVKIWKYNSDAQTYVLESTLEGHSDWVRDVAWSPTVLLRSYLASVSQDRTCIIWTQDNEQGPWKKTLLKEEKFPDVLWRASWSLSGNVLALSGGDNKVTLWKENLEGKWEPAGEVHQ" + }, + "SDF": { + "name": "SDF", + "chain_names": [ + "S", + "T" + ], + "start_res": 1, + "sequence": "MLSYFQGFVPIHTIFYSVFHPTEGSKIKYEFPPNNLKNHGINFNTFKNYIIPKPILCHKLITFKYGTYRIVCYPVTINSPIYARNFFSFNFVFVFPYDCETSPYEPAITRLGKMFKVLEEQNQLLSKSERDPVFFDLKVLENSTTTPSTAGPSSTPNPSSNTTPTHPTSEKDTKDMRSSRYSDLIKDLGLPQSAFSIQDLLMRIFQDLNNYSECLIPIDEGNAVDIKIFPLLRPPTTCVSLEDVPLSSVNLKKIIDVNWDPTMMSIVPYIDGLNSIAKISKLSNSDPGLVIECIRHLIYYKCVTLSDIFQFSNIYAPSSLIRNFLTDPLMASDCQSYVTFPEVSKISNLPLNKSLGSGDQDSPSFSVRRKSKSSSIPSNPDSRTTSFSSTSRVSQNSSLNSSFSSIYKDWRQSQTSCSSSNIHVINNRNRFLPTRSCLFDLYRSLSQGQTLKTWYESKYMILKENNIDIRRFITFGLEKRIIYRCYSFPVMINAGSREPKEMTPIITKDLVNNDKLLEKRNHNHLLSATGSRNTAQSGNLKPERPSKVSFEMQRVSSLATGKSTMPKLSDEEEGILEESIRNAETFDKICVLLSKPKLEVESYLNELGEFKVINS" + }, + "UDF": { + "name": "UDF", + "chain_names": [ + "U", + "V" + ], + "start_res": 1, + "sequence": "MDECLPNSCLLGVHLVISTHSGPQIVYHYPPSNTAFLTNNPTKHQHLYGNHANLNKNTSTNKEEKLFNSGSTKTASQIALNESAKSYNTAITPSMTNTNTNNVTLPPTRSHANTVGSQSSIPAATNGVGYRKTDIEDTSRTFQYQETESETSSSGLSDSELSTDYLDISSDSFSISSSLSSSSLSSSPSSSSSSSPPQDGLSRTNSSFQSTDSMSPTSPQMIMENDSISVAESYLDSGTNNKSRAASKRSQNFFHKLSTKKSTDSKTHSPVRKLKSKPSQSTKKGNKLLKNTSNETDGNAFTGSCSISSKKSLSSTGEHNQELRNSSLNDTPGQSPHHYHHRYHHYHKNAATSQRNSHTQYDVEEEDMEVSAMLQDGKISMNEIFFEEENFQDINKILEFDNDFVAEFCSPEREMCNTRFEFTVDNFCFLGLPIHVDSQGRWRKSKHKNKTRSKRSSSTTTNISRKKSIASKISSLSENTLKKVNSGEADTVYDSNIGHEASTDTPNLRINTDVSGNEFEREKEDLGKNMNMFHVCFVMNPHLIEYNKRIDDMYQFVVTRLSLLLRYVQSKTSYISSECHIILKEKERVLKHSKTYQSIRGAGNKGKYLYQRILAKSSLARALTECVDKIQRNEIACLEINDDKVISLQIPIQNEFEKMPNFKLQPVLRGSYLTSILNMKFLEKSSLRIESQNRQNDQAQFSDTNNNIYRFGNNINSTGHCGAANVDDGDDNESNYYCDDNDDLLNYALLLLDEPNNIISSLETFSYQDDIGTIILKHLVRNIQPNIPLRSYRYLITDLLDNPSSLDDLTTETNSLESSILRSCALHLMYWRHARIVIPLSSKYTYIVSPLAPIQGYTIDDYKSTSQNDGNVKKMDDRENNKSGSDRVPLIYQNSMLFRSKFPSLPSLPIFLSLLSTDKPQAYSNIIPSREHKPVYLNALAWLIQYGYVTQLLTFINIRVDKHIKMAVDEDLEKEGFRKTNTARRPSMDYKKTDKKLDDEDGQSRDANASEACSGKNEGMQSNDNNKDVDEKDNENDSRVDDRDDNEIAIADEEEILHFEYDDPEMQHDYTIILEPERATAIEKRWLYRCIYGQPSDIQILFNKLLKYFNGKVPMELVIIKEEISRHDLKKLLNALDKYLIEIHHW" + }, + "WD0": { + "name": "WD0", + "chain_names": [ + "W", + "X" + ], + "start_res": 1, + "sequence": "MFAKLHGKKQRPISSINSQTPRTSNTTHANSISLSSGNLIVGSNRNLRQKKEQFGSQQRASGRKLISNKENDDNVNNGGDNNYDNGERVHRHHIPGLKIKAYQAELGYHESRFSENLVMLNLVEFPDIKPGDLVELKTYHKNPSASNGDKKIYFIAKDFDGETKRRAKTSNVSILSGQLQTLLDLPSRSRIWIKLKPNKFDLQADVVEFNIKDCLLNRGDMWVLSSKLVDTCVFMDQRLAFLDSIRGTIKGIYRNGKKIVSGYIGEQTRIIFRSESARLIFLIQITDEMWNFEETGEQLFQKMVNSFFPKIFKKWKDVDTHHTITIAFAISMDLSDTSFKDLTPGESLKNSQDYFRIVVDQVSIIHWVDIMETLREEFMEIRKDLLNKQTDKGYSVANGRFSPVIKSNFLELVNFATTILTDPFKQLDLRHTTTHVMIISPGSGLFDVDYSLLRLTGKKLLSLEMTMDLICLSKAPLHIVPLFRYRDFENKLHHCVPLWLSVFFWNDHDKKSNSEWTPRCKIYDLQMMGITENELIREVDVEYLQLNKKVKSLSEFMNDYDKNAFEVKILCAGSNTKQSKKLNSKFDTVFENDVVVKARKIPATATTTHGNTKFIWRGPKVALPAIKDIQKPNVIPDLSIKTIEASFYDDCNTTNDKISTPTTSNNDNLEMNDSLVSVRSADNQNTSLALDSLKGLSKRNSLKDFTQRVITKFISNIDTSKNKKIKSTLLRDDVDNSPLGSNTPLPSSESKISGLKLQQKGLADENVISKRGNLIIKKNLSIFGLPSNEIMS" + }, + "WD1": { + "name": "WD1", + "chain_names": [ + "W", + "X" + ], + "start_res": 793, + "sequence": "GSPSSYLGSSHTRTSSKLSNMSDKAAFITEGQKSKHDDSNTYSLTQQLKHRISETWVDIKSPSIPVSSEFANELLPIRWKDVWPKYVARKYSKWRSFTTPAELPITISDFPSKDDFDRNFIFRNHSVTLNTDQEQYNQTYKDLLRDMIYMRLLTGFQICVGRQVEKIELSRESGESETVVNKYLDFNQNDAFKLYLMIDSEIHRITCSSSGIIDVERYLRKDEANLFDQVPSYIPLVKTRYESSFRDAMIDPLHVKRESLNWNQIDQVLAGYGDNLIDRKWHGFRAKYVVLPTDIPPNTYSMVINGKSETLNPEEIRVEGLRRLIGSITRSRLRTEKEKKGRKTKREEIQPEVMFYTGPLYNFINEQQTSLESSAINFKDSIFVNDNNLLNRNVELSKLAYQIQRGEDRITLVNRKWHWKKHEKCFVGSEMVNWLIRNFSDIDTREDAIKYGQKVMKEGLFVHVLNKHNFLDGHYFYQFSPEYVMDTNKLEKTNSHRSTLSDPKQMLRKASTGSSNDPSAMTPFSSVVPAISASNASVADAKEPSRPILMLSNSLVIDVDPAGKSSKQESCTVHYDRVHNPDHCFHIRLEWLTTTPKLIDDLVGNWSRLCERYGLKMIEIPWEELCTIPSVNPFHSFVEIKLAINPWEDPEFKDRELFAKSKFYYHVYLLKASGFLLDNRASKFLQNQDIEFDIMYSWGKPQFKYVQYIHHTGAYVAELRENGCLFLAPNNIYISRVNPGNIIGKIHSASSSSLDAQKVILNFKSTCLDYQKLRSIFLDAKEMWITGKIVED" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8ADN.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8ADN.json new file mode 100644 index 0000000000000000000000000000000000000000..03200702005ded2f5121af2b5f89d17cc8cc2ab0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8ADN.json @@ -0,0 +1,137 @@ +{ + "3DF": { + "name": "3DF", + "chain_names": [ + "3", + "4" + ], + "start_res": 1, + "sequence": "MDFQDYIQSLKKDFKLVKINDHTYILHKNKKTLELTPDKMYNIQEINDILNVSYPDISYDRNLEDLGSKNKGILNGFGNVGEDDLHPQIGRRKGKKKGAIFSPEEFKEEEDSDGIDKTDIFPLKKKRDPDSDHFKKTGGDDDNPFLY" + }, + "ADF": { + "name": "ADF", + "chain_names": [ + "A", + "O" + ], + "start_res": 1, + "sequence": "MFLDTHKQLTLFTSEGKLDQCDNALKAATQGSLSVGCVSENGVVLASLKESNNLVILSEYKKIYQISPNLGITYSGCQPDFRIQYNLSLKISEEYTDIYSTNIPIRLFVEQFSRQIQEYTIKKGYRPFGTLLLIVGDNKMYRVDPSGSYTSLQVGTIGREYTESGRLLERRKGMLDDNISTCVECIREYCGRSVKSEDIDIGVYRGQEFRVYSKEEVQEVFDSINKI" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B", + "P" + ], + "start_res": 1, + "sequence": "MSSNTFTEEGRLLQTEYAIKNVSKGGTIIGLVCKDGVILLGINKTELLDEREKIYKINPKVYVSVSGLFGDAMLLKKYGQVKAQDFLYEFDYDCDIDRICNFISEKKQLFTQYNSTRPFGFSFIYAGMKNNKFKLCSTDPSGTINEWKGVCFGENEDAINNGLRNDFPDEEMDMERGLFEIFKILSKVTECSAKDHKKYEILYFKNEESRFLEFEEIENILLRIEEEKNKK" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "Q" + ], + "start_res": 1, + "sequence": "MEYENALGIFSPDGRLIQVEYAQQASEQGSLVVFSSDTNEICLSIETKTHNKMLIDQNKLLPVDKDLNIWYTFSGIKPDSYKVLNEARLICRNYKIKTGTNISFDELAYELSLYKQKFTLDSSMRPFGIRSILLQVKDMAKIYVLEPDGNYSEYKCGAVGQKSVSVCEYLEKCEEEDIIFRSVSGLGTVVQSDKNKVMSYVISKDEIRRVEDETVSQIISTVSVK" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "R" + ], + "start_res": 1, + "sequence": "MSIVSRQNANTYSAEGRLYQVEYAMQAMNLGTSSIGIKTKDYVLLASEKKIISKLQNPSSVKKHYRVYDHIALGFSGISADVKTIVDKSRNFAINHEYLYDENCKVERLLEHLADLSLNFDKKEADEKIFSRPFGASLLIIGYDTEPRLFSLDPSGSYLEYHAKAIGSGSEVIENMLEQEFDPNVDINSGLKNILNMLSKVMKDKINNFNVEITAITKNECKILTPEEIEQFLE" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E", + "S" + ], + "start_res": 1, + "sequence": "MNSQTDYTNYIIFNPEGKIKQLEFINNTVQLGSTVVALKNKSFGVFVTYNEKRSKFALQQKKIFPINSKSLFSFSGITNDGTKIVKYLKNSTVFENIRKGRDIHPIHVFDDLCYSACIRTLTNGNRLYGVQGLLLTDYQGISLVLFDPKGSAKEVRGMSIGSRSQSCRTILEDECDKFEEYNKEELVRLGIKALRNAYPETGVLNKDNVDIWILETNQESKQIKSEEYLQ" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F", + "T" + ], + "start_res": 1, + "sequence": "MAILDVDTVYTNTGDILQIGYAQKAADNGNTAICMKNKKGLIMIAEKPIESKLYVSEKNFRIKKVNNSIFQISSGIETDLVYINENLKNNLISEKHSNDMDVSHESVRNQIVNIIHQFTRYSGVRPIGINLLTCSKYKNEYKILQTDCTGKSLFFKSSVIGKGSRIVKTELEKLNLENMEIRDLVENGIRILYKSYDPLKDKPFDIEIGIMCEETNGEFVRLEKNQYSEIIEKYKDFSVDGEE" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G", + "U" + ], + "start_res": 1, + "sequence": "MSIKDEIYNIFNADGKILQIEYGLEAVNKSLPLVVLKNKNMIVCAAKKNQGHLLEDEVQTSFQPIYPNLYSAFTGNWADVFYVNSKAKDLAHYASYKLGFSVTPDILCRKLADELQPLIQSTGERAPAFAGALFGFDNGKPVVYMTNISAVCYPVYGSMVGSKNQNMYKYVEKYYNEDIEDEKLFEVAVGGLLESLGENSVYQEMEVAYLRNGEVLKYLDDKEIESLLLSIADK" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H", + "V" + ], + "start_res": 1, + "sequence": "MFTKTGTTIVGVKYKGGVVICADTRSTSGPIVADKNCSKIHYISDNIQACGAGTSADITRVTRKASKVLSIFSKTYNRLPRVSHCVRTCQLHLHPYQGHISAALVVGGVDDTGAHLYDVYPHGSSNSVSYTALGSGSLAAISILEAGYKDMNREEAMELACAAIEAGIMNDLYSGSNIDVCVISQEGREMFRNYKKVGVRNEVPKFQYPRSSVKILKEDIYKYIEEK" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I", + "W" + ], + "start_res": 1, + "sequence": "MSDISQHYGGSLLAMIGKSSVAFLSDKRLGSGPISVSKNFTKIYSLTPRLFFGFTGLVSDGEMLFKKIRKNYNLFVQDNNKDMEPSELSNMISYILYQKRLQPYYVAVIVCGMTLDKKPYASSMDCIGAMKETSEFVTSGTASKNLMGLSEALFYPEMEDEDLFTTSVQTFLNSSDRDTFGGMGFECLLINPEGYKRREFVGRCD" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J", + "X" + ], + "start_res": 1, + "sequence": "MESSVALKGNDFVIIGTDSSVKNSYLVLKREEDKFYNINNKVVFTYLGDQGDAFRTSSFINEKLVYEEIQNNVEITPKVTANVIQKTLYDNLRSHPKNCYFLVGGLSQDGPELYSVDLYGSLHENDFMAVGISTYFCYGVLDKEYHKNITKEDGIKIIQKCFDVLKQRCSVDISNIEIKIVSKEGVETINKVL" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K", + "Y" + ], + "start_res": 1, + "sequence": "MEKLFTGDIMEIQNTKVDSAFMKNKIVPYKGTTTLAFIFQGGMVIAVDSRASAGSYIASQNVHKVIRVNKHLIGTMAGGASDCYFWEKKMGLYAKLYELKNNKRISVSAASMYLSNCVYSYKGQGLSLGSMVCGYDGDKPVIYYVDDAGQRLSGDLFSVGSGSTIAYGVLNESYRFDLTKEEALNLGKKAIWHATHRDAYSGGNVNLYFMDKNGWEHLGTFDVDKFEQ" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L", + "Z" + ], + "start_res": 1, + "sequence": "MFTLQANTKDQIIKDLNIGDLTIRDLNIKDLNIGDSSTVNLFKVDIPLLSNEIPLDFTFDNLPSNKKEIFESFDSFTDFVEGKTKSQESKFNPYEDNSGSTVSIRLNNSIIIAADTRHCSEMGIYSRNTSKIFRIGDFLLTITGFYADGYELYNRLKYQVQIYESFNKISIHSLANLASKIMYSKRLFPYYSYVTLSGFEGDNPYVYSFDCLGHFEEVDSVCNGSGSPLIQPLLDSTIEKKNWAGENYEVTEEYVKDIVRRGFNAASERDVKTGDNVEIWIIKKDGMTKEYERLRQD" + }, + "MDF": { + "name": "MDF", + "chain_names": [ + "M", + "a" + ], + "start_res": 1, + "sequence": "MKNFVIGSGVISLRYKNGVITCTDTQASYGNLCKFNDVRRIFRLSSNTLISLSGEISDIQFLMNELNKLNESDPVKMSPRGYLNLVQGILYNKRSRVEPLNVSVSIVGVDDDDFLVSCVNHLGNFYEDNIVCTGLSNMIALPFLRTCNVLDLERDEAISLVEKAMTVMCYRSCRSSNRIQIGVVEKGLVDISDPYVLNTDWQVGHNEEEIVL" + }, + "NDF": { + "name": "NDF", + "chain_names": [ + "N", + "b" + ], + "start_res": 1, + "sequence": "MVAYDNKNNEGFSPNLPEMTGTTIMAVKYADGILIGADCRTSMGTYVSSRFTDKLTKISDNIYCCRSGSAADTQAITQYITELVQRSSFIDKEIPSVKKAAMAAKDIIYRYPNMLAGLIIAGYDTKPRIFNISLGGTMTEAEWQIGGSGSAYIYGLCDTTFKPNMNLEEALEFVKLAVTCAIKRDNASGGCIRMASITREGVQRFFYSGDKILNST" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8BEL.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8BEL.json new file mode 100644 index 0000000000000000000000000000000000000000..0a9255cc5e67618d3315790f89ae9b23b085fe7b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8BEL.json @@ -0,0 +1,65 @@ +{ + "CDF": { + "name": "CDF", + "chain_names": [ + "C", + "M" + ], + "start_res": 1, + "sequence": "MTIRNQRFSLLKQPISSTLNQHLVDYPTPSNLSYWWGFGSLAGICLVIQIVTGVFLAMHYTPHVDLAFNSVEHIMRDVEGGWLLRYMHANGASMFFIVVYLHIFRGLYYASYSSPREFVWCLGVVIFLLMIVTAFIGYVLPWGQMSFWGATVITSLASAIPVVGDTIVTWLWGGFSVDNATLNRFFSLHYLLPFILVGASLLHLAALHQYGSNNPLGVHSEMDKIAFYPYFYVKDLVGWVAFAIFFSIWIFYAPNVLGHPDNYIPANPMSTPPHIVPEWYFLPIYAILRSIPDKAGGVAAIALVFICLLALPFFKSMYVRSSSFRPIYQGMFWLLLADCLLLGWIGCQPVEAPFVTIGQISSLVFFLFFAITPILGRVGRGIPNSYTDETDHT" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "N" + ], + "start_res": 1, + "sequence": "MLRVAGRRLFSVSQRSSTATSFVVSRDHTLSDGGGDSSSAPRSLPSADLSSYHRSLIRGFSSQVLAQGNEIGFGSEVPATVEAVKTPNSKIVYDDHNHERYPPGDPSKRAFAYFVLSGGRFVYASVLRLLVLKLIVSMSASKDVLALASLEVDLGSIEPGTTVTVKWRGKPVFIRRRTEDDIKLANSVDVGSLRDPQEDSVRVKNPEWLVVVGVCTHLGCIPLPNAGDYGGWFCPCHGSHYDISGRIRKGPAPYNLEVPTYSFLEENKLLIG" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E", + "O" + ], + "start_res": 1, + "sequence": "MVGGGVIRQLLRRKLHSQSVATPVLSWLSSKKANEDAGSAGLRAFALMGAGITGLLSFSTVASADEAEHGLECPNYPWPHEGILSSYDHASIRRGHQVYQQVCASCHSMSLISYRDLVGVAYTEEEAKAMAAEIEVVDGPNDEGEMFTRPGKLSDRLPEPYSNESAARFANGGAYPPDLSLVTKARHNGQNYVFALLTGYRDPPAGISIREGLHYNPYFPGGAIAMPKMLNDEAVEYEDGTPATEAQMGKDVVSFLSWAAEPEMEERKLMGFKWIFLLSLALLQAAYYRRLKWSVLKSRKLVLDVVN" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G", + "Q" + ], + "start_res": 1, + "sequence": "MGKQPVKLKAVVYALSPFQQKIMTGLWKDLPEKIHHKVSENWISATLLVTPVVGTYWYAQYFKEQEKLEHRF" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H", + "R" + ], + "start_res": 1, + "sequence": "MADDEVVDPKKYLEESCKPKCVKPLLEYQACVKRIQGDDSGHKHCTGQYFDYWQCIDKCVAPKLFAKLK" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I", + "S" + ], + "start_res": 1, + "sequence": "MEYAARRNQKGAFEGFYKLIMRRNSVYVTFIIAGAFFGERAVDYGVHKLWERNNVGKRYEDISVLGQRPVEE" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J", + "T" + ], + "start_res": 1, + "sequence": "MAGTSGLLNAVKPKIQTIDIQAAAGWGIAAAAGAIWVVQPFGWIKKTFIDPPPTEEK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8CTE.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8CTE.json new file mode 100644 index 0000000000000000000000000000000000000000..ba0cbf52eef25ced7f40f87c31aada2556e6c495 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8CTE.json @@ -0,0 +1,65 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MPYSVGFREADAATSFLRAARSGNLDKALDHLRNGVDINTCNQNGLNGLHLASKEGHVKMVVELLHKEIILETTTKKGNTALHIAALAGQDEVVRELVNYGANVNAQSQKGFTPLYMAAQENHLEVVKFLLENGANQNVATEDGFTPLAVALQQGHENVVAHLINYGTKGKVRLPALHIAARNDDTRTAAVLLQNDPNPDVLSKTGFTPLHIAAHYENLNVAQLLLNRGASVNFTPQNGITPLHIASRRGNVIMVRLLLDRGAQIETKTKDELTPLHCAARNGHVRISEILLDHGAPIQAKTKNGLSPIHMAAQGDHLDCVRLLLQYDAEIDDITLDHLTPLHVAAHCGHHRVAKVLLDKGAKPNSRALNGFTPLHIACKKNHVRVMELLLKTGASIDAVTESGLTPLHVASFMGHLPIVKNLLQRGASPNVSNVKVETPLHMAARAGHTEVAKYLLQNKAKVNAKAKDDQTPLHCAARIGHTNMVKLLLENNANPNLATTAGHTPLHIAAREGHVETVLALLEKEASQACMTKKGFTPLHVAAKYGKVRVAELLLERDAHPNAAGKNGLTPLHVAVHHNNLDIVKLLLPRGGSPHSPAWNGYTPLHIAAKQNQVEVARSLLQYGGSANAESVQGVTPLHLAAQEGHAEMVALLLSKQANGNLGNKSGLTPLHLVAQEGHVPVADVLIKHGVMVDATTRMGYTPLHVASHYGNIKLVKFLLQHQADVNAKTKLGYSPLHQAAQQGHTDIVTLLLKNGASPNEVSSDGTTPLAIAKRLGYISVTDVLKVVTDETSFVLVSDKHRMSFPETVDEILDVSEDEGEELISFKAERRDSRDVDEEKELLDFVPKLDQVVESPAIPRIPCAMPETVVIRSEEQEQASKEYDEDSLIPSSPATETSDNISPVASPVHTGFLVSFMVDARGGSMRGSRHNGLRVVIPPRTCAAPTRITCRLVKPQKLSTPPPLAEEEGLASRIIALGPTGAQFLSPVIVEIPHFASHGRGDRELVVLRSENGSVWKEHRSRYGESYLDQILNGMDEELGSLEELEKKRVCRIITTDFPLYFVIMSRLCQDYDTIGPEGGSLKSKLVPLVQATFPENAVTKRVKLALQAQPVPDELVTKLLGNQATFSPIVTVEPRRRKFHRPIGLRIPLPPSWTDNPRDSGEGDTTSLRLLCSVIGGTDQAQWEDITGTTKLVYANECANFTTNVSARFWLSDCPRTAEAVNFATLLYKELTAVPYMAKFVIFAKMNDPREGRLRCYCMTDDKVDKTLEQHENFVEVARSRDIEVLEGMSLFAELSGNLVPVKKAAQQRSFHFQSFRENRLAMPVKVRDSSREPGGSLSFLRKAMKYEDTQHILCHLNITMPPCAKGSGAEDRRRTPTPLALRYSILSESTPGSLSGTEQAEMKMAVISEHLGLSWAELARELQFSVEDINRIRVENPNSLLEQSVALLNLWVIREGQNANMENLYTALQSIDRGEIVNMLEGSGRQSRNLKPDRRHTDRDYSLSPSQMNGYSSLQDELLSPASLGCALSSPLRADQYWNEVAVLDAIPLAATEHDTMLEMSDMQVWSAGLTPSLVTAEDSSLECSKAEDSDATGHEWKLEGALSEEPRGPELGSLELVEDDTVDSDATNGLIDLLEQEEGQRSEEKLPGSKRQDDATGAGQDSENEVSLVSGHQRGQARITHSPTVSQVTERSQDRLQDWDADGSIVSYLQDAAQGSWQEEVTQGPHSFQGTSTMTEGLEPGGSQEYEKVLVSVSEHTWTEQPEAESSQADRDRRQQGQEEQVQEAKNTFTQVVQGNEFQNIPGEQVTEEQFTDEQGNIVTKKIIRKVVRQIDLSSADAAQEHEEVTVEGPLEDPSELEVDIDYFMKHSKDHTSTPNP" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D", + "N" + ], + "start_res": 1, + "sequence": "MYGKIIFVLLLSEIVSISASSTTGVAMHTSTSSSVTKSYISSQTNDTHKRDTYAATPRAHEVSEISVRTVYPPEEETGERVQLAHHFSEPEITLIIFGVMAGVIGTILLISYGIRRLIKKSPSDVKPLPSPDTDVPLSSVEIENPETSDQ" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K" + ], + "start_res": 1, + "sequence": "MSSKYPRSVRRCLPLWALTLEAALILLFYFFTHYDASLEDQKGLVASYQVGQDLTVMAALGLGFLTSNFRRHSWSSVAFNLFMLALGVQWAILLDGFLSQFPPGKVVITLFSIRLATMSAMSVLISAGAVLGKVNLAQLVVMVLVEVTALGTLRMVISNIFNTDYHMNLRHFYVFAAYFGLTVAWCLPKPLPKGTEDNDQRATIPSLSAMLGALFLWMFWPSVNSPLLRSPIQRKNAMFNTYYALAVSVVTAISGSSLAHPQRKISMTYVHSAVLAGGVAVGTSCHLIPSPWLAMVLGLVAGLISIGGAKCLPVCCNRVLGIHHISVMHSIFSLLGLLGEITYIVLLVLHTVWNGNGMIGFQVLLSIGELSLAIVIALTSGLLTGLLLNLKIWKAPHVAKYFDDQVFWKFPHLAVGF" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L", + "Q" + ], + "start_res": 1, + "sequence": "MRFTFPLMAIVLEIAMIVLFGLFVEYETDQTVLEQLNITKPTDMGIFFELYPLFQDVHVMIFVGFGFLMTFLKKYGFSSVGINLLVAALGLQWGTIVQGILQSQGQKFNIGIKNMINADFSAATVLISFGAVLGKTSPTQMLIMTILEIVFFAHNEYLVSEIFKASDIGASMTIHAFGAYFGLAVAGILYRSGLRKGHENEESAYYSDLFAMIGTLFLWMFWPSFNSAIAEPGDKQCRAIVNTYFSLAACVLTAFAFSSLVEHRGKLNMVHIQNATLAGGVAVGTCADMAIHPFGSMIIGSIAGMVSVLGYKFLTPLFTTKLRIHDTCGVHNLHGLPGVVGGLAGIVAVAMGASNTSMAMQAAALGSSIGTAVVGGLMTGLILKLPLWGQPSDQNCYDDSVYWKVPKTR" + }, + "MDF": { + "name": "MDF", + "chain_names": [ + "M", + "O", + "R", + "S" + ], + "start_res": 1, + "sequence": "MASEFKKKLFWRAVVAEFLATTLFVFISIGSALGFKYPVGNNQTAVQDNVKVSLAFGLSIATLAQSVGHISGAHLNPAVTLGLLLSCQISIFRALMYIIAQCVGAIVATAILSGITSSLTGNSLGRNDLADGVNSGQGLGIEIIGTLQLVLCVLATTDRRRRDLGGSAPLAIGLSVALGHLLAIDYTGCGINPARSFGSAVITHNFSNHWIFWVGPFIGGALAVLIYDFILAPRSSDLTDRVKVWTSGQVEEYDLDADDINSRVEMKPK" + }, + "PDF": { + "name": "PDF", + "chain_names": [ + "P", + "T", + "W" + ], + "start_res": 1, + "sequence": "MEELQDDYEDMMEENLEQEEYEDPDIPESQMEEPAAHDTEATATDYHTTSHPGTHKVYVELQELVMDEKNQELRWMEAARWVQLEENLGENGAWGRPHLSHLTFWSLLELRRVFTKGTVLLDLQETSLAGVANQLLDRFIFEDQIRPQDREELLRALLLKHSHAGELEALGGVKPAVLTRSGDPSQPLLPQHSSLETQLFCEQGDGGTEGHSPSGILEKIPPDSEATLVLVGRADFLEQPVLGFVRLQEAAELEAVELPVPIRFLFVLLGPEAPHIDYTQLGRAAATLMSERVFRIDAYMAQSRGELLHSLEGFLDCSLVLPPTDAPSEQALLSLVPVQRELLRRRYQSSPAKPDSSFYKGLDLNGGPDDPLQQTGQLFGGLVRDIRRRYPYYLSDITDAFSPQVLAAVIFIYFAALSPAITFGGLLGEKTRNQMGVSELLISTAVQGILFALLGAQPLLVVGFSGPLLVFEEAFFSFCETNGLEYIVGRVWIGFWLILLVVLVVAFEGSFLVRFISRYTQEIFSFLISLIFIYETFSKLIKIFQDHPLQKTYNYNVLMVPKPQGPLPNTALLSLVLMAGTFFFAMMLRKFKNSSYFPGKLRRVIGDFGVPISILIMVLVDFFIQDTYTQKLSVPDGFKVSNSSARGWVIHPLGLRSEFPIWMMFASALPALLVFILIFLESQITTLIVSKPERKMVKGSGFHLDLLLVVGMGGVAALFGMPWLSATTVRSVTHANALTVMGKASTPGAAAQIQEVKEQRISGLLVAVLVGLSILMEPILSRIPLAVLFGIFLYMGVTSLSGIQLFDRILLLFKPPKYHPDVPYVKRVKTWRMHLFTGIQIICLAVLWVVKSTPASLALPFVLILTVPLRRVLLPLIFRNVELQCLDADDAKATFDEEEGRDEYDEVAMPV" + }, + "XDF": { + "name": "XDF", + "chain_names": [ + "X" + ], + "start_res": 1, + "sequence": "MGQALGIKSCDFQAARNNEEHHTKALSSRRLFVRRGQPFTIILYFRAPVRAFLPALKKVALTAQTGEQPSKINRTQATFPISSLGDRKWWSAVVEERDAQSWTISVTTPADAVIGHYSLLLQVSGRKQLLLGQFTLLFNPWNREDAVFLKNEAQRMEYLLNQNGLIYLGTADCIQAESWDFGQFEGDVIDLSLRLLSKDKQVEKWSQPVHVARVLGALLHFLKEQRVLPTPQTQATQEGALLNKRRGSVPILRQWLTGRGRPVYDGQAWVLAAVACTVLRCLGIPARVVTTFASAQGTGGRLLIDEYYNEEGLQNGEGQRGRIWIFQTSTECWMTRPALPQGYDGWQILHPSAPNGGGVLGSCDLVPVRAVKEGTLGLTPAVSDLFAAINASCVVWKCCEDGTLELTDSNTKYVGNNISTKGVGSDRCEDITQNYKYPEGSLQEKEVLERVEKEKMEREKDNGIRPPSLETASPLYLLLKAPSSLPLRGDAQISVTLVNHSEQEKAVQLAIGVQAVHYNGVLAAKLWRKKLHLTLSANLEKIITIGLFFSNFERNPPENTFLRLTAMATHSESNLSCFAQEDIAICRPHLAIKMPEKAEQYQPLTASVSLQNSLDAPMEDCVISILGRGLIHRERSYRFRSVWPENTMCAKFQFTPTHVGLQRLTVEVDCNMFQNLTNYKSVTVVAPELSA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8E9G.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8E9G.json new file mode 100644 index 0000000000000000000000000000000000000000..6e9cf03407cf2cdafa41bed377e9ddd9e7179404 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8E9G.json @@ -0,0 +1,122 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MALYTPILILGAIAAVFAVVSVGIALVIGPRRFNRSKLEAYECGIDPLPPVAAGLTGQRIPIRYYLIAMLFIVFDIEIVFLYPWAVAFDSLGLFAVIEMLLFMLTVFVAYAYVWRRGGLNWD" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MGLEERLPGGILLSTVETVAGYVRKGSLWPATFGLACCAIEMMSTAGPRFDIARFGMERFSATPRQADLMIVAGRVSQKMAPVLRQIYDQMVEPKWVLAMGVCASSGGMFNNYAVVQGVDHVVPVDIYLPGCPPRPEMLLHAILKLHDKIQQMPLGVNREEAIREAEQAALAVPPTIELKGLLR" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MSTSNGSANGTNGVGLPRGDEPEIIAVRRGMFGNRDTGDTSGYGRLVRPVALPGSTPRPYGGYFDAVMDRLAEVLGEERYAMSIERVVVYRDQLTIEVSRVQLPAVASVLRDDPDLRFELCLGVSGVHYPEDTGRELHAVYPLMSITHNRRIQLEVAAPDADPHIPSLYAVYPTTDWHERETYDFFGIIFDGHPSLTRIEMPDDWEGHPQRKDYPLGGIPVEYHGAQIPPPDQRRSYS" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MSTSTVPPDGGEKVVVVGGNDWHEVVAAARAGAAAQAGERIVVNMGPQHPSTHGVLRLILEIEGEIITEARCGIGYLHTGIEKNLEYRNWTQGVTFVTRMDYLSPFFNETAYCLGVEKLLGITDDIPERASVIRVMLMELNRISSHLVALATGGMELGAMSAMFYGFREREEILRVFESITGLRMNHAYIRPGGLAADLPDDAITQVRRLVEILPKRLKDLEDLLNENYIWKARTVGVGYLDLTGCMALGITGPILRSTGLPHDLRKAQPYCGYENYEFDVITDDRCDSYGRYIIRVKEMHESVKIVEQCLARLKPGPVMISDKKLAWPADLKLGPDGLGNSPEHIAKIMGRSMEGLIHHFKLVTEGIRVPPGQVYVAVESPRGELGVHMVSDGGTRPYRVHYRDPSFTNLQAVAATCEGGMVADAIAAVASIDPVMGGVDR" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MSEVFLELGQRPDEAGPPISGPATYPDDVTESLRADAEQIIARYPDARSALLPLLHLVQAQDGYLTPAGIGFCAAQLGLTEAEVTAVATFYSMYRRTPTGDYLVGVCTNTLCAIMGGDAILEALEDHLGVHPGQTTPDGRVTLEHVECNAACDYAPVVMVNWEFYDNQTPSSARDLVDGLRSGSPPPPTRGSLCTFRETARTLAGLTDPNAPGGAPGAATLAGLRLARERGMTAPTPPQTNGSAS" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MTPLTPVLSRFWDEPEPWTLETYRRHDGYQGLQRALSMGPDDVIAFVKDSGLRGRGGAGFPTGTKWSFIPQERGDQPAGGPAAKPHYLVINADESEPGTCKDIPLLLTTPHFLVEGAIIAAYAIRARHAFIYVRGEVLPVLRRLQAAVAEAYAAGYLGTDIMGSGFDLDLIVHAGAGAYICGEETALLDSLEGRRGQPRLRPPFPAVAGLYACPTVVNNVESIASVPPIMVNGVDWFRSMGSEKSPGFTLYSLSGHVTRPGQYEAPLGITLRELLEYAGGVRAGHQLKFWTPGGSSTPLLTAEHLDVPLDYEGMASVGSMLGTKALQIFDETTCVVRAVRRWTQFYAHESCGKCTPCREGTYWLAQIYARLENGAGTEADIDKLLDISDNIFGKSFCALGDGAASPIMSSIKHFRDEYVAHLDGGCPFDPHASTLMATEGAGV" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G" + ], + "start_res": 1, + "sequence": "MTLAEPTKDTPPVEMVSLTIDDHEISVPKGTLLIRAAELMGIQIPRFCDHPLLDPVGACRQCLVEVEGQRKPMASCTTTVMPDMVVRTQFTSEAADKAQRGVMELLLINHPLDCPICDKGGECPLQNQAMSNGRPETRFEDVKRTFPKPISISSQVLLDRERCVLCARCTRFSSQIAGDPFIDLMERGALQQVGIGQDKPFQSYFSGNTVQICPVGALTGTAYRFRARPFDLVSSPSVCEHCASGCAQRTDHRRGKVLRRLAGDEPEVNEEWNCDKGRWAFTYATVGDRITTPMLRDGGVLRPASWSEALTVAAAGLLTAAGSTGVLVGGRCTVEDAYAYAKFARMVLNTNDVDFRARPHSAEEAEFLAAHVAGQTMGLRYAELENAPTVLLAGFEPEEESPIVFLRLRKGVRKNGVQVVAVAPWASRGLTKLAGTVVPTVPGDEPAALDGMHDDDRLRRPGAVILVGERLATSPGALSAAVRLAAATGARLAWIPRRAGERGAIEAGALPNLLPGGRPVDDADARAEVARAWYISALPEAPGRDTAAILSTAASGHLAALLVGGVELGDLPDPELAVAAVRTTPFVVSLELRESAVTELADVVFPVAPVVEKAGSFLNWEGRPRPFAPSLKTNAIPDLRVLHYLADEIGVDLALPTAEAADAELAQLGTWGGARPPAPTAPPTARPEAGSGQAVLASWRMLLDAGRLQDGEPHLAGTAVRPVARMSAATAAGIGASDGAPVTVSTERGAVTLPLAVTDMPDGVVWLPMNSPGSAVHQRLGVTAGAVVSIGAGA" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H" + ], + "start_res": 1, + "sequence": "MTHPDPTLFGHDPWWLMLAKAVAIFVFLLLTVLSAILIERKLLGRMQMRFGPNRVGPAGLLQSLADGIKLALKEGLVPAGVDKPIYLLAPVISVIPAFVAFSVIPLGGAVSVFGHRTPLQLTDLPVAVLFILAATSIGVYGIVLAGWASGSTYPLLGGLRSSAQVVSYEIAMGLSFVAVFLYAGTMSTSGIVAAQDRTWFVFLLLPSFLVYVVSMVGETNRAPFDLPEAEGELVGGFHTEYSSLKFAMFMLAEYVNMTTVSALATTMFLGGWHAPFPFNLIDGANSGWWPLLWFTAKVWTFMFLYFWLRATLPRLRYDQFMALGWKVLIPVSLLWIMVVAITRSLRQHGEGTWAAWLLTAAVVVVVALIWGLATSLRRRTVQPPPPQSTGAYPVPPLPSVGTKETADA" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MPKFLDALAGFAVTLGSMFKKPITEGYPEKPGPVAPRYHGRHQLNRYPDGLEKCIGCELCAWACPADAIYVEGADNTADERYSPGERYGRVYQINYLRCIGCGLCIEACPTRALTMTTEYEMADDNRADLIWGKDKLLAPLQEGMQAPPHDMAPGKTDDDYYLGNVTPITPVPSGTEDAR" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J" + ], + "start_res": 1, + "sequence": "MNSDLMLLAAEGARTSTSEAVVFWVVGTVALVGAIGVVAARKAVYSAVFLACTMISLAVLYIAQDAPFLGVVQIVVYTGAVMMLFLFVLMLIGVDLTESLVETIKGHRIAALIAGAGFGILVIAGIGNVSVAGFSGLAAANSGGNVEGLAALIFTRYLWAFELTSALLITAALGAMVLAHRERFERRKTQRELAIERFQTGGHPTPLPNPGVYARHNSVDVPARLPDGSESPLSVSTILPHRTVGSATNGKR" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K" + ], + "start_res": 1, + "sequence": "MNPDNYLYLSALLFTIGAAGVLLRRNAIVMFMCVELMLNAANLAFVNFSRMHGQLDGQVVAFFTMVVAACEVVVGLAIIMAIFRTRRSASVDDANLLKH" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L" + ], + "start_res": 1, + "sequence": "MITDWLPVWLLIALPAAGATILLLAGRRSDRWGHLLGCAMSLAAFAVGTVLFAGMLGRSGEERAVHEALFSWVPVGGLQVDFGLQLDQLSVCFVLLITGVGSLIHIYSIGYMAEDPDRRRFFAYLNLFLAAMLLLVLADNYLGLYAGWEGVGLASYLLIGFWSHKPSAATAAKKAFVVNRVGDMGLAIALMIMFATIGSISFAGVFAAAPGLSEATLSAIGLLLLLGACGKSAQVPLQSWLGDAMEGPTPVSALIHAATMVTAGVYLIVRSGPIFDLAPTAQTGVVIVGAVTLLFGAIIGCAKDDIKKALAASTMSQIGYMVLAAGLGPAGYAFAIMHLLTHGFFKAGLFLGAGSVMHAMNDEVNMRRYGGLRKVLPVTFATFGLGYLAIIGVPPLAGFFSKDGIIEAALGAGGARGVILGGAAILGAGITAFYMTRVMLMTFFGEKRWAANSHPHEAPAVMTWPMILLAVGSVVSGGALAIGGTLSHWLEPVVGTHEAHHAVPVWVVTAIVLAVVAVGIAVAYRMYARQAVPEEVPEGSALTVAARRDLYGDAFNEAVFMRGGQTLTAAMVTVDDKAVDGTAGGLAALVSRTSDALRQVQTGFARSYALSMLGGSALVVAAILAVQLW" + }, + "MDF": { + "name": "MDF", + "chain_names": [ + "M" + ], + "start_res": 1, + "sequence": "MVSTFPWLTVLWAVPVVGAAVVILLPAAQQVLAKWLALAVSVLTLAVTAVVAIGFDPAAAQYQFVESHRWIPSFGTGYILGVDGIALALVVLTAVLVPLLIIAGWNDASRQTGLAGRSVQAYLALTLAVEGMVLMSLVALDILLFYVFFEAMLIPMYFLIGGFGGENRSRAAVKFLLYNLFGGLIMLAAVIGLYVVTAGSDAFAAGTFDFREIVAAVSSGEFAVNPAIMNFLFLGFMFAFAVKAPLWPFHRWLPDAAVEATPASAVLMMAVMDKVGTFGMLRYCLQLFPDASTYFRPVVITLAAIGIVYGAVLAIGQTDVMRLIAYTSISHFGFIILGIFVMTSQGQSGSTLYMINHGISTAALFLIAGFLVSRRGSRLIDSYGGVQKVAPVLAGTFLVAGLATLSLPGLAPFISEFLVLIGTFTRYPVVAVFAATALVLSAVYILWTYQRMMTGPVRDGIGDGDRPVRDLVPRELVVVAPLLALLLVLGIYPKPALDVINPAVEHTLTTIGQTDPEPTVPPTIAEGAR" + }, + "NDF": { + "name": "NDF", + "chain_names": [ + "N" + ], + "start_res": 1, + "sequence": "MITPSIEYGLLSPMLIVFGVAIAGVLIEALAPRQSRYPLQVTLALGGLIATVVAVVFVARGLSGTPGRPAVLGAVVLDAPAVFLQGTIALVGILGIMLIAERQKATVSAGEARGLEDFTPQASAVAGSVAEQLATKTGVMQTEVFPLTMFAIGGMLLFPAADDLLTMFVALEVLSLPLYLLCGLARRRRLLSQEAALKYFLLGAFSSAFFIYGAAMLYGSAGTLDLSGIAESVAAGSGNTSLALLGVALLLVGVLFKVGAVPFHSWIPDVYQGAPTSITAFMAAATKIAAFGAMLRIFYVAVPALRDDWRPVLWAIAILTMVVGTVTAVTQTDVKRMLAYSAVAHSGFILTGVIAANPAGVSSTLFYLFAYGFSTLGAFAVVGLIRNAAGDEETSMAQWAGLGRRYPIVGVVFSLFLLAFAGIPLTSGFVSKFAVFKAAGEGGAIPLVIIGVIASAVAAYFYVRVIVLMFFTEPPDDAPELVVPSGLSTAVVTVTAAVTFALGALPQPLLDLANSAETFLH" + }, + "ODF": { + "name": "ODF", + "chain_names": [ + "O" + ], + "start_res": 1, + "sequence": "MAGSAPLRILVYSDNPRTREQVRLALGKRIHPELPEIEYVDVATAPMAISQMDAGGFDLAILDGEATPAGGMGVAKQVKDEIDDCPPILVLTGRADDAWLAKWSRAEAAVPHPIDPIRLSDAVVSLLRAPAQ" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8F5O.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8F5O.json new file mode 100644 index 0000000000000000000000000000000000000000..3f448cfea46a977f3808c0e255d594ea90448190 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8F5O.json @@ -0,0 +1,66 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MSTTSMTAPATSPSRLESMRAASSTTSSKPAPTGPSKKSDAPAKTKRQDKPNVNSANDSNAADTGTAAAATRPDHGRRSRRTEDANWLNAEKPGNAYRPADKELSQNVKVVQDDILNREQAQREQAERAQRQKEKLEQHISESPAGFQAALPRLNELDVANSWDKLLRMMRSEYDMSCLTSCLARELDEDVAWNPEMLLVQLTSDMLDAAELQKDSGEAYVPVDASDIGQMTGGEVARKRKAKRTKAAGGAEGEPEKDTEMPATASPPPTSQAATSKTPRKKATTDPAAAEPKKTQTGKAQNAGPTSAGNSSLPQKGSAAGSTSGAAGGGGGSKTSAAPSTAKRDASKDANATKSSSSKKKTSKQVSK" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MFVYLSKRIAMPNGVKVTSIAWNDGQGWLACGGEKGLLKVLKVDGGPQGQRSGGLSSSQTLEGHDTTVDLVTWNQQYCKLTSSDVSGRIIVWVLHKGMWFEEMVNNRNSSRVVDFAWNPSGTKICITYEDGAVIVGGVDGNRYWGRELPYKLAKVCWGADGNSILFGTATGEVYVHDASSGEHLSQVEIKCNDGKAPSPLAGLSWHPAWVERPEPLATLAVCYQSGKLQLMTSIGDETPCNVDRDLPAHFISWNPSGTVLAVTAATPATEENGPGIVTQFFSTEGVHLRTLRVSGKQCGGITWEGGGLRVAIGVDSSVYFANVRPNYKYCYFKKTAVFAFTVPDKVEESVMFWNVNTNERRTKSVRGLQYMNACKDACVLISRPDTTQQQRMIQLVNAIGSPLETRFIDMELYTYDMNSSAVVCCGDESIYIWQFRDPSTAVDALDPISMQASRAESQERVIHVCDLVRGDTAPTMKVRSALTNDLISAMCVSETHMFVSLESGTLHVYQLSPLQLVSKYILFARAQSMSVNCNSTQLAVIHLGGITNVYCIEREKFSLVPCKADTIDGVELKDVWNLRWAVDDPHRFAVMEKTRMLVYNHGVAEEPVQSCANLCKFKSLKIRTLQLDELLLDPERPRKDYIVDFEAQLLRDMRAVLRDGTAKEAYEFAESHNTKKLWELLAEHTLFQLDFTYAEVAFIHCKDYAAIQFVKRVRSLDDPKKQLAEVNAYYRRFDEAERLYKDVDRKDLALDLRYRLGDWFGVVRLVQEGGGDEALLFQAWENIGDHYASRQKWSKAAQYYTQCRHYRKLARIFYIIEDYEMLTQLISMGEHDKELMVTLGNMLLTVGLAEEAAKAFIAANEPRMAVNGCVQVNMWNRAIALAKEHRLEDVGQLLEKYAKYLIHRERLTEAIELYRKAGKHDEAATLLAQLGKRAALRDALKAKKFYVLSALEVQKYRTTAIALNRDGVAVVSEMLNKDRSTVSERTLDAAWRGAEAYHFLLMCQQQMADRNFKAALVLAMRLIEYDDLVAPVDGYSLIALTAYLVKNFGLCSKAFARLEQAERNDEAGGVAAAATTQLENFSLDLDVTHRTMASTCGGSTGGSTGMLSGGGGSALSGTTTSLQLTNPGKGVTRMAPMTYPTVSLRDPPRPFADLARHIFMTHSPVDTSVDSVPCPTCGSFNKEWAQRCIKCQQPFNTCIVSGCAIVSEDGAWQCSVCHRKALEAVVDKYRNCPLCHTPRKGRMRRGI" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MHTSVRWSETADAVKGIRPPVNSLCYSPSGDYVVASCGVRVLVYAASTGTLLHSLMGHQDTIYCVDYSSDGKNFASGGADRTVIVWSSQGEGIVKYQHTEAIQALAHNPTSSQLASVSSVDWGIWSPEQPKVSKYSLPSKGLCAAWTPNGKTLAIGMLDGTVMMLSKTSEEKVIIRRPAPVWALAFTPLRENGIDVLAIGSWDQRLSFYNLSGTAVGRERELDFDPCSVSYFNDGEYILLSGSDHKVTLFTKDGNRLIELASADDWIWSARQRPRQKQFCYGTNDGTISCIDITISTVHTIYDDQYVFRKDMTNLVVHQLLVDRKMVIPCNEYVQKIATFLDKLAVQLQERVIVFEFFYDDDRTMRYQDIAQIRRRLECSLLCVTTGAIIVSNDKRITMYDFQGNKRREWSMESPVQLMKVVGGMEGREILLVGLNGGQVMKVFVDNPFPTLLHKGTAPVKSAELSSSRSRLAVIDSTNTLQVLELGEKNELLFSEDNVTAVAFNIDVDDNIAFTTGDNTLHIKTGSLPAYQQAVRGIVVGFKANHVFNLHYSNMMVLDVPHAHALYKYVEMRDFDRAYEVACLGVADADWKMLGLHAMSQLRLDIARKAFTHIQDTKLVELLKSLELRRRQSGAEDGLSLTLGKASGTPDTVEGPENKGYGSTNGELAAARVAAKDSVLYGSILAFQGKYNDAARQFMKTGCELKAVEMYCDLKMWDNAKKICTDEKVLKDLIRQQARWAEESQNFVEAASLYESCGDYAKAIGMMGQAGQVEKLMKMCRSLPTSEVTLITECANFFRKHNAIPFAIEAYEKVQDHQALIGIYVAKGDWRNAFTILEKTPTLAREVYVPWATWLADNDKFDEALEAFRAAKWPKEAMRLMETLATNSVTCRKFRDAAFYYIHLAEEYGRFEETEKPTDVEKAARIRRSKECVRRADIYYAFSGVYAHTTQPLPYNELSLFRTAKYLFGMCAESAIPINVGKGAILYTLSRIANRLEMVRTARAVFEKLQGVILPVSMMEQVDIETLLVRSKPVKDRDELLDRCFRCNQLIAQLPMAGDRCPNCFHPCVRSFVNFECLPLVEFVLADELTDEEAERIIVSGVGRRRSADDENSKDHSDGADAKAKEWKSDNGANVISFDDGNIDYEIDQQLVAMGRSKAAANKGNDPFFTQLQYVLRPGRPTATYQPFVASADILKGFRRDEVFIVRPRYGTLPVPNRYYRLMRSDVSVCLCNGCQHFFIAEDYEAECMRGSGCPLCRYRPGKQVSRSMKQILFDMETAAAASKTSSAAAAL" + }, + "DD0": { + "name": "DD0", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MQPSSSFLPDVWMAVTREPHIPEITPLSRILAAAAISTYSRQVEYDLDTGCKKKRTAPPPSPPPPSSPPPSPRLTLANAAAMTTTILRTNYALLLFYVREKYWHHAEEVCLSVIQSTDDHMFRVWRALTLERQGMANDAIREYKAVESRRTTAVPALMGMQLIYKHNRDQEGVAQTEAKLDGFEIAANMGGWVQAAALCWAMGDINAARDILLRFTDNEAAMAYRDEYTNYGTIRGWVDLLSGRGALLEKAGALFTSVMDMEEAQYSYFQADNESGSGSRGTTKWIDLNAALGYVAFLERKTQLAKAQSLLDRLFVLYPNCSIPPLVGKARLLMQAEDWEQAIEVTHRILAHDKSNVEALALEALYAMAKDTRHDAAPVRVRRLLDAVRAKEPRNVALLHQFALVFSRLAGDRLDLLSLTTQFSDMAYALDSRNGDVLCGLGYQQLYRHDDKAATETFRKAATLTDSLDPLLGTVTCLLRQGDMEAAATQLQLCNQLQPAAQRNAELSMLNAQLRWHRRGMEEETAVLRYLDQAAEAIKQDVKERAGVGMEVYVHLNAPVALAIAHAYIMHCRNEPPDPMFKHADVVGEKCGRHLEFIVQHLPACMEAQLMLAKVWFVTGEVRKAQNLLKSTLIVQEQPLPDAFLLSSQICQYMGDTKLACQALAQARTLDFSLQEKPLYNLLLGTVKGTTGEYAEALASLQRAYNTVKSAATAPSAGKPTNPLSVPETVTLYLQLAQAQLRVRDVDAARETLTEAALKFRGSAQIGRVIIAQAMLAARTDVDKSIELLRQVSSKSEFYIAAHSQLGKLFLTHKHNVAMYI" + }, + "DD1": { + "name": "DD1", + "chain_names": [ + "D" + ], + "start_res": 822, + "sequence": "QCFQEMAESVPSAQSYVELGEAYTTIQEPEQAIAAYEKAKALSPSSSELSVRVGRALVAAHDYAKAIRYYQDALVTDPHLSIVRADLATLQWRLGHIEEARETIVASPVYELPSTDGAGAGVASAAAAGSAEAVGTAIERINLYLLLYKVLRDQPWTVPLSEEGTAAADSDDNHGDAALTALLTARSLQRRLLEHQLRTTEAPEVITEQRVVMSRICTEAGARCIYSTPAPPPFSVVMTDKKVEAAAALAVQSAIASRLTNAREYLREAIAFDESNERAQLESAQLCYRTGDTEGCEQHCTTVLRMAEGSANTADAAILLANLYTEQNRDEDARNMFEDLLRKTPQHYEALVYYLILLYHAGQLPEAKEALERAAAAVPIGQRADPGLSYVRGLYEHLCNNNAEALRHFNLARLPAGNPWCTRALVRMIRIYLVPTTQDLWVRGTSPAAAAATAVADPPRAKEQQQKSATPGKVPLAAATTGSTELHDNIRHAEQLLLLLPVHSEERRILQAYCTMATRRPEELETALHLFLECIVAAETGGVSAAMTAEKNGGSGSPKKTAAEERKQPRRGKGGDSDDDEDLQLLASMHEAAAELAQRSSGNSTATLAFALQCKVIHPEAFLGLAICLFISGQETAARNVLARLLESKDITTKMSAMKQAEDKEDAASKDAASKEAAEPAAPMVLSPPIAILTCSEDDTIERAMLFEAYMDTQEGRLKDARFVLQQVLSANEGCSSAWNELGLIYERNQKHKNASQCYQKAWKLVQEADPDVGYKLGFNYLRGGQPVKAIDVCKRVLTHHATYPRIEADIMDAAYSMLRP" + }, + "ED0": { + "name": "ED0", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MSLFVVNAPGHEGQLKEQLIVAHKRRPLLATAWVNPPSVLITNSEGEVLTQVADPPGSTGRTHQPTALTWHPNEELLVIGWSNGEMSLWSMPSVSSLALGEDYTTAAARSAVQLIAAKAATQSSAEGATREHASGAVVASEWSTRGLYLVSASQQRHVVMWMLEKIPAETSVTFKLKPLWSVQSREPVARIIHVPSKASHPSTAFKLNNGATAAAAAEGGDDDISFLLADGGTSVTAINEDQQLFPCVTQQEQIASVLYDAATRTLVTLTTTSMIEVYAVGEDIKGTSTLRRKLSAPATTPTVSTTTGERIAMSMVWASPGVVAFGSGDDRLRILDLSSGSLDVLLLPQPDLHVSSLATFAAKGTMIVGTVEGFLVVFQHHAASLLTSRHVSVARETVTSSSPFAPAATEASQWEAMTVHQVGKCVDRVVLTALGDVALCCGGSELQVLHEIIRKRAWDGVAAATQISSDMVVIESITGCQCLLQNKGNVHGVSIAFPNIALWNGSQIDFYMIDEATSEITFINFVLTTSPAFAIHREGLIYVKGNRIVFETMQLAPIAQMTFTESEGVPVIMDIMNDYLVVVSSKNYLRLARISTRDLQQLGPARPLTFPSILQPDAVEASSGASEMTPFVEDISTLEVSVSGARVNAQGRRVALMSTLGPLALPDTRIWVYDSDTDKMSFFDFGSRNEIPNSVYWNTPEPNTTTVGEFEYILLACETYQIHMDDKKSASEEAESPKACTDTTNDGNKIADHPVGQENLPEALPDMENYAEKKAELEDARRESVGTTNYVSQRPHNIVTFFATHDGLVLQNFAPLRRYQICLVGLT" + }, + "ED1": { + "name": "ED1", + "chain_names": [ + "E" + ], + "start_res": 828, + "sequence": "IPDFLLASVKINGDPNNAEDYVIEQKRLRDFEGLKSDKDVAVREALMKFSYYATIGNMDEAYRCVKSIKNPAAWQGLARLCVTSGRLDVAAVCLATMEDCVAARALREAKEDYPDDQDVQLATLALGLSMTEEAVELLRKSKRYDLLTDVYMACGKFEHAQRHSERFDRARIRPVAYKYAQFMESLQNMDAAIMWYYNAKCASTDVPRIFFQTNRMHELRQLMMIQSQPPSPTAGDSAQRPQPGIGEQQSTFATIFPQNRELLLWWAQHSERRHNVQEALRFYNAGEDVYNIVRILCSLTPPKLDSALQLVNKEMDKAKMRFQQQQAFAATASARFGDDDHGEPDPVGSAYFVAQLYERQGDDQLALQYYQAAGAYRSGVRVAWKMEQYGVVANLAMKSSDERLMLETAMALEKHQAYDKAVQLYRRIGAVQCALDACVQGGLYETLHEVSAAFASGSTDPAVFLGMADHFQSESDYQKAVEMLLFAKHFEEALKLCETQNATLTEEMAESMTSNIGELSMEERQAVLRRVAHIAKDQGRWSLACKKYTQAGDRVKAMRMLMRGGETEKVIFFANHSRNVEIYTMAANFLQSQNWSADANIYKSIVLFYTKAKAWMNLLAFYESCAQLHIDENRNYPEALRALEDCIAMAESVRGGKANIEMEKVEQLKQRVEILKAFVKAQKTVDSMVVAERGSVAEKAKADSVIACCSGLIKRSRPSSPDHSLIQDALRIGDVFALMVRFYFDKLGEPHNALKVMESMPKHGADPQLFIEADYMERVCQANGKSLANVLPGGIATEAPGAVWEGARKFSTDTRRSSVIDEVDRVV" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MVLTQQFVISNADLGRGHVVEALHPSSPLIALAGSKGRVLILNKTGKVEHQLPMQNVVAMEWECSTDTLAIITSSSSDVHLYTHRTRQTDTIDTKLKDLCFVCWSQSQPLFAIGSKSGQFVLYNRRTLRLVPVADTHKQRLISGMWVPAQDSRLLIISEDPSLSISDAEGKVLTTIPLPSVPKSVCVSGMANSPKSSSFAAVNLDNTLLIVDLRSYATAAGQFNSALGQITCLTAGINGEFLAGFASGTVALLDLAGSEVRLRGSLRLLKNAVEMVNFGEGSGVVAAVADNRVGLLRITEDGIAPTGDEASLESERGVPDLLAWSRDGQQLFVGTNQGNVTVFTLKVLNVSASYGTLVFSFTSNRTIGVKNLQDNRVVCTVPVNSDPAFISAGMAMLAAGVNNQVSYYEYFIPNSLPYPMVDPAKNVSQSSQQAHSVFLRTVEYPSPVTDLKVNSNLAAVVYDGRVQLSPIRDTPEAAAPVYFPESGDTRLVSIALSEVFFLYATTSRVSVYALHNLQQVATFTCNTGLKRAFANPACTRVAYVDDSSELFNVNLVTEVANKAEGYDPDQKMVLWDQAEATVFITYDSEKCATFVNTPHSRHGATCESVLVKDSSEDNLYTPLPPGYTPVTLFRGTVVCQTPNGTLETVPLQTHNNIFLRTPNAEAFYNNFSLNRLRWSSNNITSPQEAEDLAVKSLHMLDVELAIRVYRQLSQPSLVLCLEKIRHIHEKNLLLGHVSMIMGYMKDAQNFFLRSSQPLRALEMRRDMMQWERALTLAEQLAPEEVPIISRDYAQHLEYRGVYAKALEMYQKGLRQLPTGHASTELSVTVQEVERHNEQCRQGAARSQIRIGNIADAMKTVKESSEVSFVKECAKLCEENQKHEEAAQLYEKAGDIERAATIYIERCKNLKAAERLLPFIKSRNIIGIYARGKEAEGAFVEAEKAFAQAEDWDNAVRLRIEKLNDLHGAYVIVRQTRSANAAALVAKKCTAQKEYGTAVEFLVLAKSLDEAFELAKTHDCMFNFESALLNQVQLKDGIAPLSNQADFTMIAEYYDNDGKAGQAGMYYHISGHYAKALNKYLESGQPEDIEKAVEVVGKAHSDSLTNKFIDYLMGETDGEPKDPSYIFKLYLAMGSYEKAAKTSVIISAKEQEIGNYKSAHKTLVEAYRILQQRNMHVSNDLRRALMLLHSYIIVKDLLKIMKDDDTACRMLLRVSRNIQKFPKHITTIVTTTVLQCLKSNFKKSAFEYACYLIQNEKHRAEMTEKSRKKIEGIVRRHSKDDAVDPVEPMLPCPYCDAPVAETELDCGACKNTIPFCIVTGKHIVKSDYTSTPCCGFPAIYSALMTRLSGTLTCPMCEATIDISNVNRETNPELKALL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8FEE.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8FEE.json new file mode 100644 index 0000000000000000000000000000000000000000..e9a0edec2ec31b4ab38c75a52b4e6705e9034fd8 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8FEE.json @@ -0,0 +1,75 @@ +{ + "ADF": { + "name": "ADF", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MTEPPAPTAPLNKPKTPPYKLAGLILGLVGVLVLALTWMQFRGQFEDKVQLTVLSGRAGLSMDPGSKVTFNGVPIGRLASIDVVEVDDNPEARLTLDVDPKYLDLIPENANVELRATTVFGNKYISFLSPKNPSAERLSASTPIRAQGVTTEFNTLFETITAISEQVDPIKLNETLTAAAQALDGLGDKFGRSIVDGNAILADVNPRMPQIRRDITGLANLGEVYADASPDLFDGLDNAVTTARTLNEQRGNLDQALVAAVGFGNTGGDIFERGGPYLVRGAQDLLPTSALLDEYSPALFCTIRNYHDAAPKLAGALGGNGYSLLTNSLVVGVGNPYVYPDNLPRVNAKGGPEGRPGCWQPITRDLWPFPYLVMDTGASIAPYNHFELGQPMFAEYVWGRQVGENTINP" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MSIKGTLFKLGIFSLVLLTFTALIFVVFGQIRFNRTTEYSAIFKNVSGLRDGQFVRAAGVEVGKVKSVDLINGGEQAEVKFTVERSLPLFQETTAAIRYQDLIGNRYLELKRGDSDQILPPGSTIPVERTEPALDLDALVGGFRPLFRSLEPEKVNTIATSLITIFQGQGGTINDILDQTAQLTASLADRDQAIGEVIKNLNTVLDTTVRHQKQFDETLVNFETLITGLKNRADPIATSVADISDAAGSLADLLSDNRPLLKDTIGYLDVIQAPLVEQKQEVSDILVQMPQALKIIGRAGGIYGDFFNFYACDLTLKLNGLQPGGPVRTVRITTQPSGRCTPK" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MRTLQGSDRFRKGLMGVIVVALIIGVGSTLTSVPMLFAVPTYYGQFADTGGLNIGDKVRIAGMDVGNVKSMEIDGDKVVIGYTLGGRTIGTESRAAIRTDTILGRKNIEIEPRGSETLKPRGVLPVGQTSAPYQIYDAFLDVTRNAAGWDTQAVRQSLNVLSETVDQTSPHLSAALDGVARFSETIGKRDEDVKKLLASANKVATVLGDRSTQVNQLLVNAQTLLAAVNERGRSVSLLLERVSSVSRQVEGFVDENPNLNHVLEQLRTVSDVLNERKQDLADILTVAGKFITSLAEALASGPYFKVMLVNLIPPTILQPFVDAAFKKRGIDPEEFWRNAGLPAFRFPDPNGERHENGAPPAAPTPLEGTPEHPGPAVPPGSPCSYTPPADGIPSPGNPLPCAHLSQGPYGPVPGGYPPPNVATSAPNPDGIAHSPGVPSAAIPGQMPPEQPGAPVEIAPGPPGARTVPVSPIPGAPDFTPGIAPPPPAITGPPPPPGPGPQLAPVGEAPLPGNPPFLPPGSQSR" + }, + "DDF": { + "name": "DDF", + "chain_names": [ + "D" + ], + "start_res": 1, + "sequence": "MSTIFNIRNIQLPRLSRAAVIIGALVVAAALVAGYFGMNAYRKLTNTTVTAYFPEVLALYPGDKVLIMGVRVGSIDSIETAGDKMKVVFHFNNKYKVPENATASILNPSLVASRVIQLSPPYTGGPTLRDGAVLDVDRTQVPIEYDEVRNQVTRLLADLGPTPEQPKGPFGDIIESFADGFAGKGEQLNRTLRGLSDALTALNEGRGDFFAVVKSLALFVNALHRSDQQFVALNNDLAQFTNSFTNTDQELANALQDLNRVLKTTREFLDRNGGVLTHDIDNLEQVTTAILQPEPRDGLETGLHAYPNLAANVLNINSPNQGGIIGLPVLPGVTNFSNPLQFVCSSIQAGSRLGYQESAELCAQYLAPIMDAIKFNYLPFGMNLASTAMTLPKQIAYSEKRLQPPPGYKDTTVPGIWSRDTLFSHGNHEPGWIVAPGMQGVQVQPATANMLTPESLAELLGGPDIVPPPAPPAFGTTRGGNLPGPPNAFDENNPLPPPWYPQPGPPPAPAPGVIPGDPLSAVAPAAPAAPAAPAPAGPPLPAEAGAG" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MRLLKGFPKMRNWTRVGRRTAVLAAVALVLTSCGQWRGIANVPLPGGPGTESGSMTLYVQMPETLALNANSRVRVRDVFVGRVRKIELINWVPTLTVDVEPGIKLPKNTLAKIGQTSLLGSQHVELNPPEDPSSELLRDGDTIPLAQSSAYPTIERTLAGISGILTGGGIPNIEVIQTEVFNILNGRADQIREFLNQLDTFTDELNQQREEITRAIDSTNRLLNIVSQRNDTLDRVLTEFPPLIQHFAETRDLFADAVTALGRLSAAADETLSGSNANLHTNLQNLQRPLKQLGRAAPYLVGALKLILTVPFNIDNIPKAIRGDYINVSLKLDLTLSSVDNAFLSGTGVSGMLRALEQAWGRDPATMIPDVRFTPNPHDAPGGPLVERGE" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MLLTRFIKMQLVIFLTLTLVALVVLALFYLRLPTWAGLGMYKLNADLPNSGGLYATANVTYRGTTIGKVTSVEPSESGARVEMNIYDRYKIPADATANVHSVSAVGEQFIDLTSDSGGGAYFQPGDTITKATVPAEVGPALDAAEKGLAVLPKEKIGTLLDEAATAFGGLGPSLQRLVDSTQAIAGDFRANIDPVNDIIENSGPIIDSQVNSGDAIQRWAANLNTLAAQSAQNDEALRSGLQQAAPTADQLNAVFSDVRESLPQTLANLEIVIDMLKRYNKNVEQVLVALPQGAAVAQTGTIFAPEGLLHFGLGINAPPPCLTGFLPASQWRSPADTRTEPLPSGLYCKIPKDAPNAVRGARNYPCADVPGKRAATPRECRSDEPYQPLGTNPWYGDPDQIRNCPAPGARCDQPVDPGRVIPAPSINNGLNPLPASQLPPPEVSSGPSSDPLTAPRGGTVTCSGQQPNPCIYTPAAGATATYNPASGEVVGPGGVKYSVTNSNTPGDDGWKEMLAPAS" + }, + "GDF": { + "name": "GDF", + "chain_names": [ + "G", + "H" + ], + "start_res": 1, + "sequence": "MGVQIDVTGLSKSFGSSKIWEDVTMSIPAGEVSVLLGPSGTGKSVFLKSLIGLLRPERGSIVIDGTDILQCSAKELYEIRTLFGVLFQDGALFGSMNIYDNTAFPLREHTKKSESEIRKIVMEKLDLVGMPNDGHKFPGEISGGMRKRAGLARALVLDPEIILCDEPDSGLDPVRTAYLSQLLIDINAQIDATVLIVTHNINIARTVPDNMGMLFRKQLVMFGPREVLLTSEEPVVKQFLNGRRIGPIGMSEEKDEATAAAEQALVDAGQHDGGVEEIEGVPPQLQATPGMPERKAVARRKARVREILHTLPPAAQAAILEELDRDQPQLSAPTTQTAATAPVENYDDSPTGVIEVPKQAGLSGQPPRSPSSGSSSNSLEVLFQGPTAAAAVSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLTYGVQCFSRYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITLGMDELYKGGGGENLYFQDYKDDDDKHHHHHH" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MTASTDGFVDYLRGQLEKPLATVGGFFKMSVMTGKALFTRPFQWKEFVLQSWFLIRVAFLPTLAVSIPLTVLIIFTLNILLAEFGAADVSGAGAALGAVTQLGPLVTVLVVAGAGSTAICADLGARTVREEIDALEVLGIDPIERLVVPRVVASTFVAFMLNGAVITIGLVGGFFFGVYIQNVSAGAYVSTLTLLTGFPEVLISVVKATLFGMIAGLVGCYRGLTVAGGSKGVGTAVNETLVLCVVALFAVNVVLTTIGVRFGTGR" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J" + ], + "start_res": 1, + "sequence": "MSTVQVLRSRFPRAFSRSSEIAATPARFLDSMGHVAWFVVQAIVHVPHAFRHYRRESLRLVAEIGMGTGAMAVIGGTVAIIGFVTLSAGSLIAIQGFASLGNIGVEAFTGFFAALANIRVVAPVVTGQALAATVGAGATAELGAMRISEEVDALEVMGIKSISYLVSTRIMAGAIVIIPLYAMAILLSFMSAQLVTTIFYSQSVGTYEHYFHTFLRVDDVMWSFLEVIIMSVIVMLNHCYFGYFASGGAVGVGEAVGRSMRTSLIAIVLVVLLASLALYGTDPNFNLTV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8HIL.json b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8HIL.json new file mode 100644 index 0000000000000000000000000000000000000000..51c11bd4e96fac578869616932add60c2f10a60c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/pdb_infos/8HIL.json @@ -0,0 +1,90 @@ +{ + "AD0": { + "name": "AD0", + "chain_names": [ + "A" + ], + "start_res": 1, + "sequence": "MEEASSSDILEAEIVGISFALATHRQIRLASISDAGINHASQLSNAFLGLPLEFGKCEACGATEPDKCEGHFGYIHLPVPIYHPAHVSELKQMLSLLCLKCLKIKKIKSTSSGLAERLLGVCCEEASNITIKDKSSDGASYLQLKLPSRTRLQEGFWNFLERYGYRYGSDHTRPLLAREVKEILRRIPEETRKKLTAKGHIPQEGYILEYLPVPPNCLSVPEVSDGSNSMSVDPSRIELKDVLRKVVAINNSRSGETNFESHRAEANEMFRVVDTYLQVRGTAKPTRNIDMRFGVSKISDSSSSKAWTEKMRTLFIRKGSGFSSRSVITGDAFRNVNEVGIPMEIAHRITFEERVSVHNIGYLQELVDNKMCLSYTQGSTTYSLRDGSKGHTVLKPGQIVHRRVMDGDVVFINRPPTTHKHSLQALRVYVHEDNTVKINPLMCGPLSADFDGDCVHLFYPQSLTAKAEVLELFSVDKQLRSSHTGQLILQLGLDSLLSLRVMMEQVFLDKASAQQLAMYGSRSLPSPAVVKSSKSGPAWTFFQILQLAFPERLSCRGDGFIVGGSDLLSFDFGVDALASIINGIVTGIMVEKGPKEALAFFDSLQPLLMEHLDPQGFSLSLEDLSMSREDMGVIHNLIVREISPMVSRLRLSYEDELQLENSIQKVKEVAANFMLKSYSMRNLIDIKSNSAINKLVQQIGFLGLQLSDKKKLYTKTLVEDMAQFYKKKYVSTSSSGDFGIVKGCFFHGLDPYEEMAHSVAAREVIVRSSRGLAEPGTLFKNLMAVLRDIVITNDGTVRNTCSNSIVQFKYELSSDNENQGLFEAGDPVGVLAATAMSNPAYKAVLDSSPNSNSSWELMKEVLLCKVNFQNTTNDRRVILYLNECRCGKKYCQENSAYTVRNKLKKVSLKDTAVEFLVEYRKQQAISEIFGMDICLHGHIHLNKTLLEGWNISMQDILQRCEDAINSLVQKKKKKAEDFKKMNLSVSECCSFRGPGSSKDSDMPCLMFSSYNATDPD" + }, + "AD1": { + "name": "AD1", + "chain_names": [ + "A" + ], + "start_res": 1017, + "sequence": "LERTLDVLCNTIYPVLLETVIKGDPRIASANIIWNSPETTTWIRSLHASRRGEWVLDVTVEKSDVKQSGDAWRVVIDSCLSVLHLIDTKRSIPYSIKQVQELLGLSCAFEQAVQRLSASVRKVSKGVLKEHIILVANNMTCSGDMLGFNSGGYKALTRSLNIKAPFTEATLIAPRKCFEKAAEKCHKDSLSTVVGSCSWGKRVDVGTGSQFELLWNKKETGLENDDETDVFSFLQMVRSTKTADAYVSSPGFDVTEEEMAEWAESPERDSALGEPKFDDSAEFQNLLDEGKASESKWDNGSLWENGCSSGSEWGVSKNAGGEENTQSGWGKAANVENEDASSGWNSKKDAQEATNTDSWGAWGSKTKDDAENATPNWGTKPAQNDSVVIENGEPSSDVWGPKAVSDKPWGKKNSETEPAPAAWGKTNSESESAAAAWGSDDEKNTGTESDAAGWGSTYKKNPETELNAAAWGSGAKMNKETEPAPAAWGSWGKKSSETVSGGADWGNRGKRVSETESGAGGWASRNRSLENQSGGATWGSRDKSKFETESGGAAWGSQAKNNSETEPGSGAAALGTWDKKKPETETGGGGAAWGSQAKNNSETESGSGAAAWGTWDKKKSETESGGGAWGSQAKKNSETESGAGASTWGAWDKKKPETESGGGGAAWGSQAKNNSETESGSGAAAWGSQAKKNSESQLGTANWGSKDTNNSENGSDSAAWGKKKNSEAEPTSVAWCSWGQPSPPASDKDAQEDDGNPWVSLKATSSGDKEGNETSQWGVPNKRYPSAGSQSQGGGGGADWKRNRPPRTPGSESILGPMFTATRQRVDMFTSEEQELLSDVDPVMRRLRKIMHQSGYTDGEPISDEDKTYVLEQILNYHPDKDAKLGPGLDFITVDKHTTFTESRCFFVVSTDGTKQDFSYRKCINNYLVEKHPNLAEEFIAKYFRKRDNENRDKNSQEATPPGEQESQTQPIDNGSQDSQPQPIGNEGGDTQPQSQIEDIQPIGNGGEDSQTEPQA" + }, + "BDF": { + "name": "BDF", + "chain_names": [ + "B" + ], + "start_res": 1, + "sequence": "MTDIDIEEIEAAGEVDLRDLGEPFLQSFCKKAATSFFDEYGLVSHQLNSYNFFIEHGLQSVFESSGEMLVEPSFDPTKNKDHEWRYATVKFGEVSVDKPTLYSDDKELVFLPWHARLQNMTYSARMKVNVDVEVFVKKVVKRDKFKTGQDEYVEKQILSKKTQDIPIGRIPVMVKSVLCNTTEKGKNGESYRKGECAFDQGGYFVIKGAEKVFIAQEQICTKRLWISNSPWTVSYRSETKRNRFIVRLSENQKAEDFKRKEKVLTVYFLSTEIPVWVLFFALGVASDKEAVDLIAFDGGDASITNSVVASIQEADSVCEDFRHGRNALAYVEQQIKGTKFPPGESVDECLSLYLFPGLKSLTQKARFLGYMVKCLFSAYAGKRKCENRDNFRNKRIELAGELLERELRVHLAHARRTMTKAMQRHLTGDGDLKPIEHYLDASIITNGLSRAFSTGAWCHPFRKMERVSGVVANLGRANPLQSLIDLRRTRQQVLYTGRVGDARYPHPSHWGRLCFLSTPDGENCGLVKNLSLLGLVSTQIMEPVVEELFDSGMEELMDDTSTPLSGKHKVLLNGDWVGVCSDSDYFVADLKSRRRQSELPRQMEIKLDKDDKEVRIFTDAGRLLRPLLVVENLHKLKQSKPSKYTFEHLLDQGILELIGIEEEEDCTTAWGTKQLLKQQKSYTHCELDLSFLLGVSCAIVPFANHDHGRRVLYQSQKHCQQAIGFCSTNPNIRCDTLSQQLFYPQRPLFKTMASECLQKDVLFNGQNAIVAVNVHLGFNQEDSIVMNKASLERGMFRSEQIRSYKADVDSKDSEKRKKMDEVVQFGKTHSKIGRVDSLDDDGFPFVGANMHSGDIVIGRCTESGTDHSVKLKHTERGIVQKVVLSSNDDGKNYATVSLRQVRSPCLGDKFSSMHGQKGVLGYIEEQENFAFTNQGIVPDIVINPHAFPSRQTPGQLLEAALSKGIACPMQKKKGKSDAYSKVTRHATPFSTPSVDDITDQLHRAGFSRSGNERVYNGRTGEMMRSLIFMGPNFYQRLIHMSEDKVKFRNTGPVHPLTRQPVADRKRFGGIKFGEMERDCLIAHGASANLHERLFTLSDSSQMHICRNCKSAANVIERVASSGRRIRGPYCRLCESPDYVVMVNVPYGAKLLYQELFSMGICLNFETNLC" + }, + "CDF": { + "name": "CDF", + "chain_names": [ + "C" + ], + "start_res": 1, + "sequence": "MDTGATYQRFPKVKIRELKDDYAKFELRDTDVSMANALRRVMISEVPTVAIDLVEIEVNSSVLNDEFIAHRLGLIPLTSERAMSMRFSRDCDACDGDGQCEFCSVEFRLSAKCVTDQTLDVTSKDLYSADPTVTPVDFGDSSGADSSEQRGIIIVKLRRGQELKLRAIARKGIGKDHAKWSPAATVTFMYEPDIIINEDMMDTLTDDEKIDLIESSPTKVFDFDAVTRQVVVVDPEAYTYDEEVIKKAEAMGKQGLIEIRPKDDSFIFTVESTGAVKASQLVLNAIDLLKQKLDAVRLSDDTVEADDQFGELGAHMRGG" + }, + "EDF": { + "name": "EDF", + "chain_names": [ + "E" + ], + "start_res": 1, + "sequence": "MEGIGNDKSSCSSSSTVPSPCLSKYVDPSSEESHRYYLARRNALEMLRDRGYEVSLEDINLSLQDFRTVYGERPDVDRLRISAHHRSDSSNKVKVVFFGTGKVKVNTIRSVAAEILSQETITGLILVLQNQVTDKALKAIELFTFKVEIFQITDLLVNLTKHVLSLRHRVLTDGEKKALLKQFNIEEKQLPRISKKDAVVRYYGLEKGQIVKVSYRGELTESYVAYRCVW" + }, + "FDF": { + "name": "FDF", + "chain_names": [ + "F" + ], + "start_res": 1, + "sequence": "MAEDDYNEVDDLGYEDEPAEPEIEEGIEEDADMKDNDDINGEPLETEDKVETEPVQRPRKTSKFMTKYERARILGTRALQISMNAPVMVELEGETDPLEIAMKELRQRKIPFTIRRYLPDGSFEEWGVDELIVEDSWKRQVGGD" + }, + "HDF": { + "name": "HDF", + "chain_names": [ + "H" + ], + "start_res": 1, + "sequence": "MASSIIMFEDIFVVDKLDPDGKKFDKVTRIEATSHNLDMFMHLDVNTEVYPMAVGDKFTLAMAPTLNLDGTPDTGYFTPGAKKTLADKYEYVMHGKLYKITERDGQTPKAEMYVSFGGLLMLLRGDPAHISHFELDQRLFLLMRKL" + }, + "IDF": { + "name": "IDF", + "chain_names": [ + "I" + ], + "start_res": 1, + "sequence": "MSTMKFCRECNNILYPKEDREQSILLYACRNCDHQEAADDNCVYRNEVHHSVSEQTQILSDVASDPTLPRTKAVRCAKCQHGEAVFFQATARGEEGMTLFFVCCNPNCGHRWRE" + }, + "JDF": { + "name": "JDF", + "chain_names": [ + "J" + ], + "start_res": 1, + "sequence": "MIIPVRCFTCGKVIGNKWDTYLDLLQADYTEGDALDAIGLVRYCCRRMLMTHVDLIEKLLNYNTLEKSDAN" + }, + "KDF": { + "name": "KDF", + "chain_names": [ + "K" + ], + "start_res": 1, + "sequence": "MNAPDRYERFVVPEGTKKVSYERDTKIINAASFTIEREDHTIGNIVRMQLHRDENVLFAGYQLPHPLKYKIIVRIHTTSQSSPMQAYNQAINDLDKELDFLKSQFEAEVAKFSNPY" + }, + "LDF": { + "name": "LDF", + "chain_names": [ + "L" + ], + "start_res": 1, + "sequence": "MDQQSEPVTYVCGDCGQENTLKSGDVIQCRECGYRILYKKRTRRVVQYEAR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark2/prodigy_results.json b/scripts/paper_resources/figures/data/benchmark2/prodigy_results.json new file mode 100644 index 0000000000000000000000000000000000000000..32053668999461553df78673d05f10b97d593fad --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark2/prodigy_results.json @@ -0,0 +1 @@ +{"7QRU": {"A_D": [2e-16, 6.1e-16], "B_D": [9.1e-06, 1.1e-05], "C_D": [9.4e-07, 3.5e-06], "A_B": [4e-09, 3.1e-09], "A_C": [2.8e-17, 5.6e-17], "A_F": [5.2e-06, 4.9e-07], "B_C": [0.00095, 0.00081], "B_E": [0.00033, 7.8e-09], "B_F": [5.6e-05, 0.00011], "B_G": [0.0015, 0.00011], "C_F": [0.0027, 0.0018], "E_G": [3.4e-10, 0.0027], "E_E": [0.0086, 0.0058], "F_G": [4e-10, 5.6e-11], "G_E": [0.0023, 4.2e-09]}, "7OZN": {}, "8BEL": {"C_D": [3.9e-08, 4.9e-07], "C_E": [2.2e-08, 1.9e-13], "C_G": [0.00025, 0.00017], "C_C": [8e-07, 4e-12], "D_E": [7.1e-06, 5.6e-09], "D_G": [1e-05, 2e-06], "D_I": [8.7e-05, 1.7e-08], "D_J": [0.0016, null], "D_C": [5.4e-08, 4.9e-07], "E_G": [2.6e-05, 1e-11], "E_H": [1.1e-08, 7.8e-09], "E_I": [4.5e-07, 3.8e-07], "E_D": [0.0028, 9.7e-09], "E_E": [2.8e-05, 0.00042], "G_H": [0.00059, 0.001], "I_J": [4.6e-05, null]}, "7ZKQ": {"2_b": [2e-07, 1.9e-07], "2_A": [1.8e-07, 3.8e-07], "2_C": [1.5e-05, null], "2_T": [3.7e-05, 0.00016], "C_b": [1.9e-06, null], "A_C": [3.6e-11, 3.9e-06], "A_T": [3.1e-06, 3.7e-57], "C_T": [1.9e-07, 4.8e-06]}, "7E8T": {"J_L": [1.7e-06, 3.5e-05], "G_L": [1e-07, null], "E_L": [6e-09, 1.9e-10], "D_L": [1e-05, 4.3e-06], "C_L": [4.3e-06, 1.6e-08], "I_J": [4.6e-08, null], "I_K": [1.4e-05, 4.7e-130], "A_I": [4.2e-06, 6e-10], "J_K": [2.4e-08, null], "G_J": [2.5e-05, null], "H_J": [6.5e-07, 1.4e-13], "A_B": [3.8e-06, null], "B_D": [3.7e-06, null], "B_C": [3.6e-11, 1.7e-12], "E_G": [9.1e-07, null], "G_H": [2.6e-13, null], "C_G": [6.3e-10, 6e-12], "D_E": [2e-08, 4e-10], "E_C": [1.5e-09, 1.3e-12], "C_H": [5.1e-05, 7.3e-06], "A_C": [1.3e-05, 2e-06], "C_D": [2.2e-08, 1.2e-10]}, "7T3B": {"A_E": [2.4e-07, 6.6e-07], "E_G": [1.4e-05, 6.1e-05], "E_F": [4.4e-08, null], "D_E": [2.8e-09, 2.3e-12], "A_B": [1.1e-11, 8.6e-30], "B_C": [3.8e-12, 6.8e-14], "B_D": [3.9e-07, 6.7e-07], "A_C": [6e-05, 9.1e-14], "G_H": [2.1e-10, 3.5e-10], "H_J": [5.9e-05, 1.6e-05], "H_I": [0.00016, 0.00011], "F_H": [2.2e-07, 9.9e-08], "G_J": [3.6e-06, 2.6e-06], "F_G": [6.1e-06, 1e-05], "D_G": [2.5e-06, 3.2e-07], "I_J": [2.8e-08, 5.2e-09], "F_J": [2.5e-06, 5.5e-07], "F_I": [9.5e-08, 3.3e-09], "D_F": [2e-05, 1.8e-06], "C_D": [5.2e-05, 4.7e-08]}, "7OBA": {"A_B": [2.8e-44, 1.3e-69], "A_E": [4e-19, 2.2e-44], "A_F": [4.7e-13, 8.7e-14], "A_G": [7.1e-08, 5.5e-11], "A_H": [1.2e-15, 1.1e-23], "A_I": [1.3e-13, 7.6e-24], "A_K": [4.4e-08, 2.9e-08], "A_O": [1.9e-06, 7.8e-15], "B_C": [4.4e-11, 2.1e-20], "B_I": [2.6e-08, 2.5e-18], "B_J": [5.7e-13, 6.5e-17], "B_L": [1.7e-11, 1.8e-12], "B_M": [0.00011, 9.7e-08], "B_N": [1.5e-10, 1.6e-11], "B_O": [2.6e-05, 3.1e-08], "C_J": [3.4e-08, 2.5e-08], "C_K": [1.2e-10, 5.2e-11], "C_L": [2.5e-06, 3.5e-06], "C_N": [1.4e-07, 1.6e-34], "F_G": [2.1e-06, 4.5e-08], "G_O": [1.2e-05, 2.2e-09], "I_M": [8.6e-06, null], "M_N": [4.9e-13, 1.3e-21]}, "8ADN": {"3_H": [1.2e-07, null], "3_I": [5.9e-06, 1.3e-67], "3_M": [2.8e-08, 4.4e-07], "3_N": [7.1e-08, 9.9e-13], "3_K": [2.3e-10, 6.7e-13], "3_L": [1.4e-06, null], "A_B": [3.8e-09, 5.6e-25], "A_G": [1.9e-13, null], "A_I": [1.4e-06, null], "B_C": [2e-09, null], "B_I": [4.3e-06, null], "B_J": [2.8e-06, null], "C_D": [3.2e-10, 2e-10], "C_J": [1.7e-06, 3.4e-09], "C_K": [6.3e-06, null], "D_E": [1e-08, null], "D_K": [3.8e-06, 5.9e-07], "D_L": [5.2e-07, 1.2e-05], "E_F": [3.9e-10, 4.8e-11], "E_M": [8.8e-07, 2.2e-06], "F_G": [2.2e-11, 2e-11], "F_M": [1.4e-05, 1.1e-05], "F_N": [5.4e-07, null], "G_H": [1.3e-06, null], "G_N": [6.9e-07, null], "H_I": [5.3e-11, null], "H_N": [3.7e-06, 3e-06], "H_L": [4.3e-12, 3e-10], "H_M": [1.4e-07, 1.8e-07], "I_J": [3.6e-08, 1.5e-07], "I_K": [5.6e-09, 9.4e-10], "I_L": [3e-07, null], "J_K": [5.8e-08, 2.3e-08], "J_J": [3.3e-08, 7.9e-08], "K_L": [2.1e-07, 5.6e-07], "K_I": [3.6e-09, 5.8e-09], "K_J": [8.8e-07, 3.8e-08], "L_M": [8.9e-09, 1.3e-08], "L_H": [1.1e-11, 2.2e-09], "L_I": [3e-07, null], "M_N": [2e-09, 2e-11], "M_H": [2.1e-07, 1.5e-07], "N_M": [1.9e-09, 2e-11], "N_N": [1.1e-06, null], "A_F": [2.6e-05, null]}, "7ARC": {"B_C": [2.7e-06, 3.3e-06], "B_D": [3.1e-09, 9.8e-10], "B_I": [9.9e-11, 4.5e-09], "B_P": [4.6e-07, 4.2e-06], "C_D": [9.1e-16, 2.4e-17], "C_G": [5.1e-05, 1.8e-06], "C_P": [6.9e-06, null], "C_Q": [2.4e-11, 1.8e-27], "C_V": [1.7e-11, 1.6e-15], "C_W": [6.5e-07, 1.5e-15], "C_r": [3.6e-07, 1.7e-06], "D_G": [3.6e-07, 4.2e-07], "D_I": [2.6e-13, 1.8e-10], "D_R": [3.3e-05, null], "D_V": [1e-05, 2.9e-08], "D_r": [4.9e-07, 1.4e-08], "E_F": [2.3e-20, 4.5e-22], "E_G": [2.8e-07, 1.3e-09], "E_Q": [3.2e-05, 3.4e-05], "F_G": [2.5e-10, 1.2e-10], "F_Q": [1.2e-06, 1.5e-06], "G_I": [1.7e-06, 1.5e-06], "G_P": [0.00013, null], "G_Q": [1.3e-10, 1.1e-11], "G_R": [3e-08, 3.1e-64], "G_S": [1.7e-10, 2.5e-11], "G_W": [2.1e-05, null], "G_q": [9e-06, 6.3e-08], "G_r": [3.1e-06, 1e-31], "I_R": [1.5e-10, null], "I_V": [1.9e-05, null], "P_Q": [0.00011, 1.6e-05], "P_W": [2.4e-07, 3.2e-14], "Q_W": [1e-06, 4.4e-30], "Q_q": [4.7e-05, 1.1e-06], "R_q": [6.6e-06, null], "U_W": [5.9e-06, null], "V_r": [7.6e-10, null]}, "7XHO": {"C_N": [3e-06, 3.9e-21], "H_I": [1.7e-16, 6.3e-48], "H_K": [1.2e-22, 4.3e-22], "H_M": [4.9e-10, null], "I_K": [7e-09, 4.8e-28], "I_L": [1e-08, 5.5e-07], "I_M": [1.3e-08, 8.9e-05], "I_T": [3.3e-06, 2.6e-38], "K_M": [2.9e-09, 4.5e-16], "K_T": [6.7e-07, 3.9e-24], "L_M": [3e-07, 3.7e-23], "L_N": [8.9e-09, 5.2e-11], "M_N": [2.8e-07, 1.8e-07], "N_O": [6.9e-11, 1e-08], "N_U": [7.6e-06, null], "O_P": [8.2e-12, 9.8e-15], "P_Q": [4.7e-07, 1.4e-10], "P_U": [8.6e-07, null], "Q_S": [4.2e-06, null], "Q_R": [0.00018, null], "Q_U": [4.1e-11, null], "S_X": [1.2e-11, 3.2e-11], "T_W": [1.3e-11, null], "R_U": [0.00026, 1.7e-12]}, "8CTE": {"A_P": [8.6e-09, null], "A_X": 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b/scripts/paper_resources/figures/data/benchmark3/FD_all_trimer_mmscores.csv new file mode 100644 index 0000000000000000000000000000000000000000..2b970d7b9ddb2f809a78269e9742874646a23fa3 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/FD_all_trimer_mmscores.csv @@ -0,0 +1,169 @@ +Unnamed: 0,ID,nchains_in_model,nchains_in_native,TMscore,RMSD +0,3ZK1,11,11,0.9194,3.34 +0,6OFG,8,18,0.51834,7.24 +0,1G63,3,12,0.90595,1.36 +0,1PCQ,20,21,0.35759,12.43 +0,2DD4,12,12,0.51061,4.94 +0,6ZEE,12,12,0.29519,9.36 +0,2BX9,3,12,0.83138,2.17 +0,2DJW,9,10,0.78568,3.2 +0,6W6M,11,14,0.51114,12.56 +0,5K2M,7,14,0.91958,2.32 +0,1M3U,10,10,0.9044,5.44 +0,5OVS,14,14,0.99473,1.11 +0,4EJ0,10,10,0.45778,10.04 +0,2GRE,12,12,0.97077,3.04 +0,1M5Q,6,14,0.65516,6.09 +0,1BCF,2,24,0.93977,1.77 +0,6RDB,20,20,0.33886,10.01 +0,2NV2,18,24,0.3195,14.63 +0,4IC1,10,10,0.91564,4.44 +0,6M3X,3,24,0.64307,5.78 +0,2QJG,10,10,0.9662,2.95 +0,7JKC,12,12,0.42006,8.1 +0,6KWY,28,29,0.37727,13.76 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"H", + "I", + "J" + ], + "start_res": 1, + "end_res": 221, + "sequence": "PSLSKEAALVHEALVARGLETPLRPPVHEMDNETRKSLIAGHMTEIMQLLNLDLADDSLMETPHRIAKMYVDEIFSGLDYANFPKITLIENKMKVDEMVTVRDITLTSTCESHFVTIDGKATVAYIPKDSVIGLSKINRIVQFFAQRPQVQERLTQQILIALQTLLGTNNVAVSIDAVHYCVKARGIRDATSATTTTSLGGLFKSSQNTRHEFLRAVRHHN" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1AVO.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1AVO.json new file mode 100644 index 0000000000000000000000000000000000000000..c7c9a3e17b22ddd4ec5aad65f7eb43afdce02fa5 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1AVO.json @@ -0,0 +1,32 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K", + "M" + ], + "start_res": 1, + "end_res": 60, + "sequence": "LRVQPEAQAKVDVFREDLCTKTENLLGSYFPKKISELDAFLKEPALNEANLSNLKAPLDI" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L", + "N" + ], + "start_res": 1, + "end_res": 140, + "sequence": "AVNCNEKIVVLLQRLKPEIKDVIEQLNLVTTWLQLQIPRIEDGNNFGVAVQEKVFELMTSLHTKLEGFHTQISKYFSERGDAVTKAAKQPHVGDYRQLVHELDEAEYRDIRLMVMEIRNAYAVLYDIILKNFEKLKKPRG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1BCF.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1BCF.json new file mode 100644 index 0000000000000000000000000000000000000000..a3bc6b1fc06afd5c10105a6dbd9cdb00018e7f3a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1BCF.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 158, + "sequence": "MKGDTKVINYLNKLLGNELVAINQYFLHARMFKNWGLKRLNDVEYHESIDEMKHADRYIERILFLEGLPNLQDLGKLNIGEDVEEMLRSDLALELDGAKNLREAIGYADSVHDYVSRDMMIEILRDEEGHIDWLETELDLIQKMGLQNYLQAQIREEG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1BHC.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1BHC.json new file mode 100644 index 0000000000000000000000000000000000000000..e32ff91b853c188f7622103456b2efb35dbabf40 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1BHC.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 58, + "sequence": "RPDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1D0I.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1D0I.json new file mode 100644 index 0000000000000000000000000000000000000000..2e5815fd46cc9c35a8960fef52a5da938709e4db --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1D0I.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 156, + "sequence": "PRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1DPS.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1DPS.json new file mode 100644 index 0000000000000000000000000000000000000000..401d59ad03ea570b3c588f324245eacc127c4139 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1DPS.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 167, + "sequence": "MSTAKLVKSKATNLLYTRNDVSDSEKKATVELLNRQVIQFIDLSLITKQAHWNMRGANFIAVHEMLDGFRTALIDHLDTMAERAVQLGGVALGTTQVINSKTPLKSYPLDIHNVQDHLKELADRYAIVANDVRKAIGEAKDDDTADILTAASRDLDKFLWFIECNIE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1DW9.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1DW9.json new file mode 100644 index 0000000000000000000000000000000000000000..a877f7cbd29f63bf509989c2af33879446c7bb91 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1DW9.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 156, + "sequence": "MIQSQINRNIRLDLADAILLSKAKKDLSFAEIADGTGLAEAFVTAALLGQQALPADAARLVGAKLDLDEDSILLLQMIPLRGCIDDRIPTDPTMYRFYEMLQVYGTTLKALVHEKFGDGIISAINFKLDVKKVADPEGGERAVITLDGKYLPTKPF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1F1H.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1F1H.json new file mode 100644 index 0000000000000000000000000000000000000000..5f6d327d8afd9d781ae41c9ef205a49b314af637 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1F1H.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 468, + "sequence": "SAEHVLTMLNEHEVKFVDLRFTDTKGKEQHVTIPAHQVNAEFFEEGKMFDGSSIGGWKGINESDMVLMPDASTAVIDPFFADSTLIIRCDILEPGTLQGYDRDPRSIAKRAEDYLRATGIADTVLFGPEPEFFLFDDIRFGASISGSHVAIDDIEGAWNSSTKYEGGNKGHRPGVKGGYFPVPPVDSAQDIRSEMCLVMEQMGLVVEAHHHEVATAGQNEVATRFNTMTKKADEIQIYKYVVHNVAHRFGKTATFMPKPMFGDNGSGMHCHMSLAKNGTNLFSGDKYAGLSEQALYYIGGVIKHAKAINALANPTTNSYKRLVPGYEAPVMLAYSARNRSASIRIPVVASPKARRIEVRFPDPAANPYLCFAALLMAGLDGIKNKIHPGEPMDKNLYDLPPEEAKEIPQVAGSLEEALNALDLDREFLKAGGVFTDEAIDAYIALRREEDDRVRMTPHPVEFELYYSV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1G0U.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1G0U.json new file mode 100644 index 0000000000000000000000000000000000000000..2ff85a9e691442b8b35ae5ce0c7a93f108068738 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1G0U.json @@ -0,0 +1,142 @@ +{ + "10": { + "name": "10", + "chain_names": [ + "1", + "M" + ], + "start_res": 1, + "end_res": 266, + "sequence": "MNHDPFSWGRPADSTYGAYNTQIANAGASPMVNTQQPIVTGTSVISMKYDNGVIIAADNLGSYGSLLRFNGVERLIPVGDNTVVGISGDISDMQHIERLLKDLVTENAYDNPLADAEEALEPSYIFEYLATVMYQRRSKMNPLWNAIIVAGVQSNGDQFLRYVNLLGVTYSSPTLATGFGAHMANPLLRKVVDRESDIPKTTVQVAEEAIVNAMRVLYYRDARSSRNFSLAIIDKNTGLTFKKNLQVENMKWDFAKDIKGYGTQKI" + }, + "20": { + "name": "20", + "chain_names": [ + "2", + "N" + ], + "start_res": 1, + "end_res": 196, + "sequence": "TSIMAVTFKDGVILGADSRTTTGAYIANRVTDKLTRVHDKIWCCRSGSAADTQAIADIVQYHLELYTSQYGTPSTETAASVFKELCYENKDNLTAGIIVAGYDDKNKGEVYTIPLGGSVHKLPYAIAGSGSTFIYGYCDKNFRENMSKEETVDFIKHSLSQAIKWDGSSGGVIRMVVLTAAGVERLIFYPDEYEQL" + }, + "A0": { + "name": "A0", + "chain_names": [ + "A", + "O" + ], + "start_res": 1, + "end_res": 250, + "sequence": "MTDRYSFSLTTFSPSGKLGQIDYALTAVKQGVTSLGIKATNGVVIATEKKSSSPLAMSETLSKVSLLTPDIGAVYSGMGPDYRVLVDKSRKVAHTSYKRIYGEYPPTKLLVSEVAKIMQEATQSGGVRPFGVSLLIAGHDEFNGFSLYQVDPSGSYFPWKATAIGKGSVAAKTFLEKRWNDELELEDAIHIALLTLKESVEGEFNGDTIELAIIGDENPDLLGYTGIPTDKGPRFRKLTSQEINDRLEAL" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "P" + ], + "start_res": 1, + "end_res": 245, + "sequence": "MGSRRYDSRTTIFSPEGRLYQVEYALESISHAGTAIGIMASDGIVLAAERKVTSTLLEQDTSTEKLYKLNDKIAVAVAGLTADAEILINTARIHAQNYLKTYNEDIPVEILVRRLSDIKQGYTQHGGLRPFGVSFIYAGYDDRYGYQLYTSNPSGNYTGWKAISVGANTSAAQTLLQMDYKDDMKVDDAIELALKTLSKTTDSSALTYDRLEFATIRKGANDGEVYQKIFKPQEIKDILVKTGIT" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "Q" + ], + "start_res": 1, + "end_res": 243, + "sequence": "MSGYDRALSIFSPDGHIFQVEYALEAVKRGTCAVGVKGKNCVVLGCERRSTLKLQDTRITPSKVSKIDSHVVLSFSGLNADSRILIEKARVEAQSHRLTLEDPVTVEYLTRYVAGVQQRYTQSGGVRPFGVSTLIAGFDPRDDEPKLYQTEPSGIYSSWSAQTIGRNSKTVREFLEKNYDRKEPPATVEECVKLTVRSLLEVVQTGAKNIEITVVKPDSDIVALSSEEINQYVTQIEQEKQEQ" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "R" + ], + "start_res": 1, + "end_res": 241, + "sequence": "MFLTRSEYDRGVSTFSPEGRLFQVEYSLEAIKLGSTAIGIATKEGVVLGVEKRATSPLLESDSIEKIVEIDRHIGCAMSGLTADARSMIEHARTAAVTHNLYYDEDINVESLTQSVCDLAAAAAMSRPFGVALLIAGHDADDGYQLFHAEPSGTFYRYNAKAIGSGSEGAQAELLNEWHSSLTLKEAELLVLKILKQVMEEKLDENNAQLSCITKQDGFKIYDNEKTAELIKELKEKEAAE" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "S" + ], + "start_res": 1, + "end_res": 234, + "sequence": "MFRNNYDGDTVTFSPTGRLFQVEYALEAIKQGSVTVGLRSNTHAVLVALKRNADELSSYQKKIIKCDEHMGLSLAGLAPDARVLSNYLRQQCNYSSLVFNRKLAVERAGHLLCDKAQKNTQSAGGRPYGVGLLIIGYDKSGAHLLEFQPSGNVTELYGTAIGARSQGAKTYLERTLDTFIKIDGNPDELIKAGVEAISQSLRDESLTVDNLSIAIVGKDTPFTIYDGEAVAKYI" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "T" + ], + "start_res": 1, + "end_res": 248, + "sequence": "MTSIGTGYDLSNSVFSPDGRNFQVEYAVKAVENGTTSIGIKCNDGVVFAVEKLITSKLLVPQKNVKIQVVDRHIGCVYSGLIPDGRHLVNRGREEAASFKKLYKTPIPIPAFADRLGQYVQAHTLYNSVRPFGVSTIFGGVDKNGAHLYMLEPSGSYWGYKGAATGKGRQSAKAELEKLVDHHPEGLSAREAVKQAAKIIYLAHEDNKEKDFELEISWCSLSETNGLHKFVKGDLLQEAIDFAQKEIN" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "U" + ], + "start_res": 1, + "end_res": 252, + "sequence": "MSGAAAASAAGYDRHITIFSPEGRLYQVEYAFKATNQTNINSLAVRGKDCTVVISQKKVPDKLLDPTTVSYIFCISRTIGMVVNGPIPDARNAALRAKAEAAEFRYKYGYDMPCDVLAKRMANLSQIYTQRAYMRPLGVILTFVSVDEELGPSIYKTDPAGYYVGYKATATGPKQQEITTNLENHFKKSKIDHINEESWEKVVEFAITHMIDALGTEFSKNDLEVGVATKDKFFTLSAENIEERLVAIAEQD" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H", + "V" + ], + "start_res": 1, + "end_res": 222, + "sequence": "TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "W" + ], + "start_res": 1, + "end_res": 205, + "sequence": "MSDPSSINGGIVVAMTGKDCVAIACDLRLGSQSLGVSNKFEKIFHYGHVFLGITGLATDVTTLNEMFRYKTNLYKLKEERAIEPETFTQLVSSSLYERRFGPYFVGPVVAGINSKSGKPFIAGFDLIGCIDEAKDFIVSGTASDQLFGMCESLYEPNLEPEDLFETISQALLNAADRDALSGWGAVVYIIKKDEVVKRYLKMRQD" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J", + "X" + ], + "start_res": 1, + "end_res": 198, + "sequence": "MDIILGIRVQDSVILASSKAVTRGISVLKDSDDKTRQLSPHTLMSFAGEAGDTVQFAEYIQANIQLYSIREDYELSPQAVSSFVRQELAKSIRSRRPYQVNVLIGGYDKKKNKPELYQIDYLGTKVELPYGAHGYSGFYTFSLLDHHYRPDMTTEEGLDLLKLCVQELEKRMPMDFKGVIVKIVDKDGIRQVDDFQAQ" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K", + "Y" + ], + "start_res": 1, + "end_res": 212, + "sequence": "TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIG" + }, + "L0": { + "name": "L0", + "chain_names": [ + "L", + "Z" + ], + "start_res": 1, + "end_res": 241, + "sequence": "MATIASEYSSEASNTPIEHQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGKRFFPYYVHTIIAGLDEDGKGAVYSFDPVGSYEREQCRAGGAAASLIMPFLDNQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGDGLEILIVTKDGVRKEFYELKRD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1G63.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1G63.json new file mode 100644 index 0000000000000000000000000000000000000000..0ce3cdd174d653b017a3040acc9da915acb0536d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1G63.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 181, + "sequence": "MYGKLLICATASINVININHYIVELKQHFDEVNILFSPSSKNFINTDVLKLFCDNLYDEIKDPLLNHINIVENHEYILVLPASANTINKIANGICDNLLTTVCLTGYQKLFIFPNMNIRMWGNPFLQKNIDLLKNNDVKVYSPDMNKSFEISSGRYKNNITMPNIENVLNFVLNNEKRPLD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1GH0.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1GH0.json new file mode 100644 index 0000000000000000000000000000000000000000..4310b1d049174e80b10df89b843dcfc1800eeaa9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1GH0.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K" + ], + "start_res": 1, + "end_res": 162, + "sequence": "MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L" + ], + "start_res": 1, + "end_res": 172, + "sequence": "MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1H2I.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1H2I.json new file mode 100644 index 0000000000000000000000000000000000000000..12d30ca72807eab568e8c0179fc630591de6b010 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1H2I.json @@ -0,0 +1,21 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 209, + "sequence": "MSGTEEAILGGRDSHPAAGGGSVLCFGQCQYTAEEYQAIQKALRQRLGPEYISSRMAGGGQKVCYIEGHRVINLANEMFGYNGWAHSITQQNVDFVDLNNGKFYVGVCAFVRVQLKDGSYHEDVGYGVSEGLKSKALSLEKARKEAVTDGLKRALRSFGNALGNCILDKDYLRSLNKLPRQLPLEVDLTKAKRQDLEPSVEEARYNSCR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1HKX.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1HKX.json new file mode 100644 index 0000000000000000000000000000000000000000..47c91fe2eee5c3de5db1d13ce6461776ff59e78e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1HKX.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 147, + "sequence": "GPHMTTIEDEDTKVRKQEIIKVTEQLIEAISNGDFESYTKMCDPGMTAFEPEALGNLVEGLDFHRFYFENLWSRNSKPVHTTILNPHIHLMGDESACIAYIRITQYLDAGGIPRTAQSEETRVWHRRDGKWQIVHFHRSGAPSVLPH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1I50.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1I50.json new file mode 100644 index 0000000000000000000000000000000000000000..42346f6d558d650a0454bdb4b46191a96f030a73 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1I50.json @@ -0,0 +1,101 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 1000, + "sequence": "MVGQQYSSAPLRTVKEVQFGLFSPEEVRAISVAKIRFPETMDETQTRAKIGGLNDPRLGSIDRNLKCQTCQEGMNECPGHFGHIDLAKPVFHVGFIAKIKKVCECVCMHCGKLLLDEHNELMRQALAIKDSKKRFAAIWTLCKTKMVCETDVPSEDDPTQLVSRGGCGNTQPTIRKDGLKLVGSWKKDRATGDADEPELRVLSTEEILNIFKHISVKDFTSLGFNEVFSRPEWMILTCLPVPPPPVRPSISFNESQRGEDDLTFKLADILKANISLETLEHNGAPHHAIEEAESLLQFHVATYMDNDIAGQPQALQKSGRPVKSIRARLKGKEGRIRGNLMGKRVDFSARTVISGDPNLELDQVGVPKSIAKTLTYPEVVTPYNIDRLTQLVRNGPNEHPGAKYVIRDSGDRIDLRYSKRAGDIQLQYGWKVERHIMDNDPVLFNRQPSLHKMSMMAHRVKVIPYSTFRLNLSVTSPYNADFDGDEMNLHVPQSEETRAELSQLCAVPLQIVSPQSNKPCMGIVQDTLCGIRKLTLRDTFIELDQVLNMLYWVPDWDGVIPTPAIIKPKPLWSGKQILSVAIPNGIHLQRFDEGTTLLSPKDNGMLIIDGQIIFGVVEKKTVGSSNGGLIHVVTREKGPQVCAKLFGNIQKVVNFWLLHNGFSTGIGDTIADGPTMREITETIAEAKKKVLDVTKEAQANLLTAKHGMTLRESFEDNVVRFLNEARDKAGRLAEVNLKDLNNVKQMVMAGSKGSFINIAQMSACVGQQSVEGKRIAFGFVDRTLPHFSKDDYSPESKGFVENSYLRGLTPQEFFFHAMGGREGLIDTAVKTAETGYIQRRLVKALEDIMVHYDNTTRNSLGNVIQFIYGEDGMDAAHIEKQSLDTIGGSDAAFEKRYRVDLLNTDHTLDPSLLESGSEILGDLKLQVLLDEEYKQLVKDRKFLREVFVDGEANWPLPVNIRRIIQNAQQTFHIDHTKPSDLTIKDIVLGVKDLQENLLVL" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B" + ], + "start_res": 1, + "end_res": 1224, + "sequence": "MSDLANSEKYYDEDPYGFEDESAPITAEDSWAVISAFFREKGLVSQQLDSFNQFVDYTLQDIICEDSTLILEQLAQHTTESDNISRKYEISFGKIYVTKPMVNESDGVTHALYPQEARLRNLTYSSGLFVDVKKRTYEAIDVPGRELKYELIAEESEDDSESGKVFIGRLPIMLRSKNCYLSEATESDLYKLKECPFDMGGYFIINGSEKVLIAQERSAGNIVQVFKKAAPSPISHVAEIRSALEKGSRFISTLQVKLYGREGSSARTIKATLPYIKQDIPIVIIFRALGIIPDGEILEHICYDVNDWQMLEMLKPCVEDGFVIQDRETALDFIGRRGTALGIKKEKRIQYAKDILQKEFLPHITQLEGFESRKAFFLGYMINRLLLCALDRKDQDDRDHFGKKRLDLAGPLLAQLFKTLFKKLTKDIFRYMQRTVEEAHDFNMKLAINAKTITSGLKYALATGNWGEQKKAMSSRAGVSQVLNRYTYSSTLSHLRRTNTPIGRDGKLAKPRQLHNTHWGLVCPAETPEGQACGLVKNLSLMSCISVGTDPMPIITFLSEWGMEPLEDYVPHQSPDATRVFVNGVWHGVHRNPARLMETLRTLRRKGDINPEVSMIRDIREKELKIFTDAGRVYRPLFIVEDDESLGHKELKVRKGHIAKLMATEYQDIEGGFEDVEEYTWSSLLNEGLVEYIDAEEEESILIAMQPEDLEPAEANEENDLDVDPAKRIRVSHHATTFTHCEIHPSMILGVAASIIPFPDHNQSPRNTYQSAMGKQAMGVFLTNYNVRMDTMANILYYPQKPLGTTRAMEYLKFRELPAGQNAIVAIACYSGYNQEDSMIMNQSSIDRGLFRSLFFRSYMDQEKKYGMSITETFEKPQRTNTLRMKHGTYDKLDDDGLIAPGVRVSGEDVIIGKTTPISPDEEELGQRTAYHSKRDASTPLRSTENGIVDQVLVTTNQDGLKFVKVRVRTTKIPQIGDKFASRHGQKGTIGITYRREDMPFTAEGIVPDLIINPHAIPSRMTVAHLIECLLSKVAALSGNEGDASPFTDITVEGISKLLREHGYQSRGFEVMYNGHTGKKLMAQIFFGPTYYQRLRHMVDDKIHARARGPMQVLTRQPVEGRSRDGGLRFGEMERDCMIAHGAASFLKERLMEASDAFRVHICGICGLMTVIAKLNHNQFECKGCDNKIDIYQIHIPYAAKLLFQELMAMNITPRLYTDRSRDF" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 318, + "sequence": "MSEEGPQVKIREASKDNVDFILSNVDLAMANSLRRVMIAEIPTLAIDSVEVETNTTVLADEFIAHRLGLIPLQSMDIEQLEYSRDCFCEDHCDKCSVVLTLQAFGESESTTNVYSKDLVIVSNLMGRNIGHPIIQDKEGNGVLICKLRKGQELKLTCVAKKGIAKEHAKWGPAAAIEFEYDPWNKLKHTDYWYEQDSAKEWPQSKNCEYEDPPNEGDPFDYKAQADTFYMNVESVGSIPVDQVVVRGIDTLQKKVASILLALTQMDQDKVNFASGDNNTASNMLGSNEDVMMTGAEQDPYSNASQMGNTGSGGYDNAW" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 215, + "sequence": "MDQENERNISRLWRAFRTVKEMVKDRGYFITQEEVELPLEDFKAKYCDSMGRPQRKMMSFQANPTEESISKFPDMGSLWVEFCDEPSVGVKTMKTFVIHIQEKNFQTGIFVYQNNITPSAMKLVPSIPPATIETFNEAALVVNITHHELVPKHIRLSSDEKRELLKRYRLKESQLPRIQRADPVALYLGLKRGEVVKIIRKSETSGRYASYRICM" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 155, + "sequence": "MSDYEEAFNDGNENFEDFDVEHFSDEETYEEKPQFKDGETTDANGKTIVTGGNGPEDFQQHEQIRRKTLKEKAIPKDQRATTPYMTKYERARILGTRALQISMNAPVFVDLEGETDPLRIAMKELAEKKIPLVIRRYLPDGSFEDWSVEELIVDL" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 146, + "sequence": "MSNTLFDDIFQVSEVDPGRYNKVCRIEAASTTQDQCKLTLDINVELFPVAAQDSLTVTIASSLNLEDTPANDSSATRSWRPPQAGDRSLADDYDYVMYGTAYKFEEVSKDLIAVYYSFGGLLMRLEGNYRNLNNLKQENAYLLIRR" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 122, + "sequence": "MTTFRFCRDCNNMLYPREDKENNRLLFECRTCSYVEEAGSPLVYRHELITNIGETAGVVQDIGSDPTLPRSDRECPKCHSRENVFFQSQQRRKDTSMVLFFVCLSCSHIFTSDQKNKRTQFS" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 70, + "sequence": "MIVPVRCFSCGKVVGDKWESYLNLLQEDELDEGTALSRLGLKRYCCRRMILTHVDLIEKFLRYNPLEKRD" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 120, + "sequence": "MNAPDRFELFLLGEGESKLKIDPDTKAPNAVVITFEKEDHTLGNLIRAELLNDRKVLFAAYKVEHPFFARFKLRIQTTEGYDPKDALKNACNSIINKLGALKTNFETEWNLQTLAADDAF" + }, + "L0": { + "name": "L0", + "chain_names": [ + "L" + ], + "start_res": 1, + "end_res": 70, + "sequence": "MSREGFQIPTNLDAAAAGTSQARTATLKYICAECSSKLSLSRTDAVRCKDCGHRILLKARTKRLVQFEAR" + }, + "A1": { + "name": "A1", + "chain_names": [ + "A" + ], + "start_res": 1001, + "end_res": 1733, + "sequence": "RGKNEIIQNAQRDAVTLFCCLLRSRLATRRVLQEYRLTKQAFDWVLSNIEAQFLRSVVHPGEMVGVLAAQSIGEPATQMTLNTFHFAGVASKKVTSGVPRLKEILNVAKNMKTPSLTVYLEPGHAADQEQAKLIRSAIEHTTLKSVTIASEIYYDPDPRSTVIPEDEEIIQLHFSLLDEEAEQSFDQQSPWLLRLELDRAAMNDKDLTMGQVGERIKQTFKNDLFVIWSEDNDEKLIIRCRVVRPKSLDAETEAEEDHMLKKIENTMLENITLRGVENIERVVMMKYDRKVPSPTGEYVKEPEWVLETDGVNLSEVMTVPGIDPTRIYTNSFIDIMEVLGIEAGRAALYKEVYNVIASDGSYVNYRHMALLVDVMTTQGGLTSVTRHGFNRSNTGALMRCSFEETVEILFEAGASAELDDCRGVSENVILGQMAPIGTGAFDVMIDEESLVKYMPEQKITEIEDGQDGGVTPYSNESGLVNADLDVKDELMFSPLVDSGSNDAMAGGFTAYGGADYGEATSPFGAYGEAPTSPGFGVSSPGFSPTSPTYSPTSPAYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPAYSPTSPSYSPTSPSYSPTSPSYSPTSPSYSPTSPNYSPTSPSYSPTSPGYSPGSPAYSPKQDEQKHNENENSR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IJG.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IJG.json new file mode 100644 index 0000000000000000000000000000000000000000..9069caca02e0396538de49d40c4ca8be1bda11f3 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IJG.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 309, + "sequence": "MARKRSNTYRSINEIQRQKRNRWFIHYLNYLQSLAYQLFEWENLPPTINPSFLEKSIHQFGYVGFYKDPVISYIACNGALSGQRDVYNQATVFRAASPVYQKEFKLYNYRDMKEEDMGVVIYNNDMAFPTTPTLELFAAELAELKEIISVNQNAQKTPVLIRANDNNQLSLKQVYNQYEGNAPVIFAHEALDSDSIEVFKTDAPYVVDKLNAQKNAVWNEMMTFLGIKNANLEKKERMVTDEVSSNDEQIESSGTVFLKSREEACEKINELYGLNVKVKFRYDIVEQMRRELQQIENVSRGTSDGETNE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IRU.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IRU.json new file mode 100644 index 0000000000000000000000000000000000000000..2aee748fb3c4833b7757a4757b747a56d1bd95ec --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IRU.json @@ -0,0 +1,142 @@ +{ + "10": { + "name": "10", + "chain_names": [ + "1", + "M" + ], + "start_res": 1, + "end_res": 213, + "sequence": "RFSPYVFNGGTILAIAGEDFAIVASDTRLSEGFSIHTRDSPKCYKLTDKTVIGCSGFHGDCLTLTKIIEARLKMYKHSNNKAMTTGAIAAMLSTILYSRRFFPYYVYNIIGGLDEEGKGAVYSFDPVGSYQRDSFKAGGSASAMLQPLLDNQVGFKNMQNVEHVPLSLDRAMRLVKDVFISAAERDVYTGDALRICIVTKEGIREETVSLRKD" + }, + "20": { + "name": "20", + "chain_names": [ + "2", + "N" + ], + "start_res": 1, + "end_res": 219, + "sequence": "TQNPMVTGTSVLGVKFEGGVVIAADMLGSYGSLARFRNISRIMRVNNSTMLGASGDYADFQYLKQVLGQMVIDEELLGDGHSYSPRAIHSWLTRAMYSRRSKMNPLWNTMVIGGYADGESFLGYVDMLGVAYEAPSLATGYGAYLAQPLLREVLEKQPVLSQTEARDLVERCMRVLYYRDARSYNRFQTATVTEKGVEIEGPLSTETNWDIAHMISGFE" + }, + "A0": { + "name": "A0", + "chain_names": [ + "A", + "O" + ], + "start_res": 1, + "end_res": 246, + "sequence": "MSRGSSAGFDRHITIFSPEGRLYQVEYAFKAINQGGLTSVAVRGKDCAVIVTQKKVPDKLLDSSTVTHLFKITENIGCVMTGMTADSRSQVQRARYEAANWKYKYGYEIPVDMLCKRIADISQVYTQNAEMRPLGCCMILIGIDEEQGPQVYKCDPAGYYCGFKATAAGVKQTESTSFLEKKVKKKFDWTFEQTVETAITCLSTVLSIDFKPSEIEVGVVTVENPKFRILTEAEIDAHLVALAERD" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "P" + ], + "start_res": 1, + "end_res": 233, + "sequence": "AERGYSFSLTTFSPSGKLVQIEYALAAVAGGAPSVGIKAANGVVLATEKKQKSILYDERSVHKVEPITKHIGLVYSGMGPDYRVLVHRARKLAQQYYLVYQEPIPTAQLVQRVASVMQEYTQSGGVRPFGVSLLICGWNEGRPYLFQSDPSGAYFAWKATAMGKNYVNGKTFLEKRYNEDLELEDAIHTAILTLKESFEGQMTEDNIEVGICNEAGFRRLTPTEVKDYLAAIA" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "Q" + ], + "start_res": 1, + "end_res": 261, + "sequence": "MSRRYDSRTTIFSPEGRLYQVEYAMEAIGHAGTCLGILANDGVLLAAERRNIHKLLDEVFFSEKIYKLNEDMACSVAGITSDANVLTNELRLIAQRYLLQYQEPIPCEQLVTALCDIKQAYTQFGGKRPFGVSLLYIGWDKHYGFQLYQSDPSGNYGGWKATCIGNNSAAAVSMLKQDYKEGEMTLKSALALAIKVLNKTMDVSKLSAEKVEIATLTRENGKTVIRVLKQKEVEQLIKKHEEEEAKAEREKKEKEQKEKDK" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "R" + ], + "start_res": 1, + "end_res": 248, + "sequence": "MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVEKKSVAKLQDERTVRKICALDDNVCMAFAGLTADARIVINRARVECQSHRLTVEDPVTVEYITRYIASLKQRYTQSNGRRPFGISALIVGFDFDGTPRLYQTDPSGTYHAWKANAIGRGAKSVREFLEKNYTDEAIETDDLTIKLVIKALLEVVQSGGKNIELAVMRRDQSLKILNPEEIEKYVAEIEKEKEENEKKKQKKAS" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "S" + ], + "start_res": 1, + "end_res": 241, + "sequence": "MFLTRSEYDRGVNTFSPEGRLFQVEYDIEAIKLGSTAIGIQTSEGVCLAVEKRITSPLMEPSSIEKIVEIDAHIGCAMSGLIADAKTLIDKARVETQNHWFTYNETMTVESVTQAVSNLALQFGEEDADPGAMSRPFGVALLFGGVDEKGPQLFHMDPSGTFVQCDARAIGSASEGAQSSLQELYHKSMTLKEAIKSSLIILKQVMEEKLNATNIELATVQPGQNFHMFTKEELEEVIKDI" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "T" + ], + "start_res": 1, + "end_res": 263, + "sequence": "MFRNQYDNDVTVWSPQGRIHQIEYAMEAVKQGSATVGLKSKTHAVLVALKRAQSELAAHQKKILHVDNHIGISIAGLTADARLLCNFMRQECLDSRFVFDRPLPVSRLVSLIGSKTQIPTQRYGRRPYGVGLLIAGYDDMGPHIFQTCPSANYFDCRAMSIGARSQSARTYLERHMSEFMECNLNELVKHGLRALRETLPAEQDLTTKNVSIGIVGKDLEFTIYDDDDVSPFLEGLEERPQRKAQPAQPADEPAEKADEPMEH" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "U" + ], + "start_res": 1, + "end_res": 254, + "sequence": "SSIGTGYDLSASTFSPDGRVFQVEYAMKAVENSSTAIGIRCKDGVVFGVEKLVLSKLYEEGSNKRLFNVDRHVGMAVAGLLADARSLADIAREEASNFRSNFGYNIPLKHLADRVAMYVHAYTLYSAVRPFGCSFMLGSYSVNDGAQLYMIDPSGVSYGYWGCAIGKARQAAKTEIEKLQMKEMTCRDIVKEVAKIIYIVHDEVKDKAFELELSWVGELTNGRHEIVPKDIREEAEKYAKESLKEEDESDDDNM" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H", + "V" + ], + "start_res": 1, + "end_res": 205, + "sequence": "TTIMAVQFDGGVVLGADSRTTTGSYIANRVTDKLTPIHDRIFCCRSGSAADTQAVADAVTYQLGFHSIELNEPPLVHTAASLFKEMCYRYREDLMAGIIIAGWDPQEGGQVYSVPMGGMMVRQSFAIGGSGSSYIYGYVDATYREGMTKEECLQFTANALALAMERDGSSGGVIRLAAIAESGVERQVLLGDQIPKFAVATLPPA" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "W" + ], + "start_res": 1, + "end_res": 234, + "sequence": "TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAADTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYRGYIGAALVLGGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEEAKNLVSEAIAAGIFNDLGSGSNIDLCVISKNKLDFLRPYTVPNKKGTRLGRYRCEKGTTAVLTEKITPLEIEVLEETVQTMDTS" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J", + "X" + ], + "start_res": 1, + "end_res": 205, + "sequence": "MSIMSYNGGAVMAMKGKNCVAIAADRRFGIQAQLVTTDFQKIFPMGDRLYIGLAGLATDVQTVAQRLKFRLNLYELKEGRQIKPYTLMSMVANLLYEKRFGPYYTEPVIAGLDPKTFKPFICSLDLIGCPMVTDDFVVSGTCAEQMYGMCESLWEPNMDPDHLFETISQAMLNAVDRDAVSGMGVIVHIIEKDKITTRTLKARMD" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K", + "Y" + ], + "start_res": 1, + "end_res": 201, + "sequence": "MEYLIGIQGPDYVLVASDRVAASNIVQMKDDHDKMFKMSEKILLLCVGEAGDTVQFAEYIQKNVQLYKMRNGYELSPTAAANFTRRNLADCLRSRTPYHVNLLLAGYDEHEGPALYYMDYLAALAKAPFAAHGYGAFLTLSILDRYYTPTISRERAVELLRKCLEELQKRFILNLPTFSVRIIDKNGIHDLDNISFPKQGS" + }, + "L0": { + "name": "L0", + "chain_names": [ + "L", + "Z" + ], + "start_res": 1, + "end_res": 204, + "sequence": "TTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAADCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTMICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVEQAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHEKYSGSTP" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IS7.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IS7.json new file mode 100644 index 0000000000000000000000000000000000000000..7fa1a7e5ce67864d4b29830ae7c7b73cce6ac11a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IS7.json @@ -0,0 +1,38 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 230, + "sequence": "GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T" + ], + "start_res": 1, + "end_res": 84, + "sequence": "MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IWA.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IWA.json new file mode 100644 index 0000000000000000000000000000000000000000..59cd96538eb2abaeeba249ae987f4bffbbc4459f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1IWA.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K", + "M", + "O" + ], + "start_res": 1, + "end_res": 493, + "sequence": "MSQSIEEKSVQERTRIKNSRYESGVIPYAKMGYWNPDYQVKDTDVLALFRVTPQPGVDPIEAAAAVAGESSTATWTVVWTDLLTAADLYRAKAYKVDQVPNNPEQYFAYIAYELDLFEEGSIANLTASIIGNVFGFKAVKALRLEDMRLPLAYLKTFQGPATGVILERERLDKFGRPLLGCTTKPKLGLSGKNYGRVVYEALKGGLDFVKDDENINSQPFMRWRERYLFTMEAVNKASAATGEVKGHYLNVTAATMEEMYARANFAKELGSVIIMIDLVIGYTAIQTMAKWARDNDMILHLHRAGNSTYSRQKNHGMNFRVICKWMRMAGVDHIHAGTVVGKLEGDPIITRGFYKTLLLPKLERNLQEGLFFDMEWASLRKVMPVASGGIHAGQMHQLIHYLGEDVVLQFGGGTIGHPDGIQAGATANRVALEAMILARNENRDYLTEGPEILREAAKTCGALRTALDLWKDITFNYTSTDTSDFVETPTANI" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L", + "N", + "P" + ], + "start_res": 1, + "end_res": 138, + "sequence": "MRITQGTFSFLPDLTDEQIKKQIDYMISKKLAIGIEYTNDIHPRNAYWEIWGLPLFDVTDPAAVLFEINACRKARSNFYIKVVGFSSVRGIESTIISFIVNRPKHEPGFNLMRQEDKSRSIKYTIHSYESYKPEDERY" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1JYM.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1JYM.json new file mode 100644 index 0000000000000000000000000000000000000000..9457392e634a1782fcdb7b61352583003bf79283 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1JYM.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 183, + "sequence": "DEIKIVKYPDPILRRRSEVTNFDDNLKRVVRKMFDIMYESKGIGLSAPQVNISKRIIVWNALYEKRKEENERIFINPSIVEQSLVKLKLIEGCLSFGIEGKVERPSIVSISYYDINGYKHLKILKGIHSRIFQHEFDHLNGTLFIDKMTQVDKKKVRPKLNELIRDYKATHSEEPLEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KB9.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KB9.json new file mode 100644 index 0000000000000000000000000000000000000000..48e9a279d3b07b53586b35ec674989da870abdf0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KB9.json @@ -0,0 +1,101 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 431, + "sequence": "AEVTQLSNGIVVATEHNPSAHTASVGVVFGSGAANENPYNNGVSNLWKNIFLSKENSAVAAKEGLALSSNISRDFQSYIVSSLPGSTDKSLDFLNQSFIQQKANLLSSSNFEATKKSVLKQVQDFEDNDHPNRVLEHLHSTAFQNTPLSLPTRGTLESLENLVVADLESFANNHFLNSNAVVVGTGNIKHEDLVNSIESKNLSLQTGTKPVLKKKAAFLGSEVRLRDDTLPKAWISLAVEGEPVNSPNYFVAKLAAQIFGSYNAFEPASRLQGIKLLDNIQEYQLCDNFNHFSLSYKDSGLWGFSTATRNVTMIDDLIHFTLKQWNRLTISVTDTEVERAKSLLKLQLGQLYESGNPVNDANLLGAEVLIKGSKLSLGEAFKKIDAITVKDVKAWAGKRLWDQDIAIAGTGQIEGLLDYMRIRSDMSMMRW" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B" + ], + "start_res": 1, + "end_res": 352, + "sequence": "LTVSARDAPTKISTLAVKVHGGSRYATKDGVAHLLNRFNFQNTNTRSALKLVRESELLGGTFKSTLDREYITLKATFLKDDLPYYVNALADVLYKTAFKPHELTESVLPAARYDYAVAEQCPVKSAEDQLYAITFRKGLGNPLLYDGVERVSLQDIKDFADKVYTKENLEVSGENVVEADLKRFVDESLLSTLPAGKSLVSKSEPKFFLGEENRVRFIGDSVAAIGIPVNKASLAQYEVLANYLTSALSELSGLISSAKLDKFTDGGLFTLFVRDQDSAVVSSNIKKIVADLKKGKDLSPAINYTKLKNAVQNESVSSPIELNFDAVKDFKLGKFNYVAVGDVSNLPYLDEL" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 385, + "sequence": "MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D" + ], + "start_res": 1, + "end_res": 246, + "sequence": "MTAAEHGLHAPAYAWSHNGPFETFDHASIRRGYQVYREVCAACHSLDRVAWRTLVGVSHTNEEVRNMAEEFEYDDEPDEQGNPKKRPGKLSDYIPGPYPNEQAARAANQGALPPDLSLIVKARHGGCDYIFSLLTGYPDEPPAGVALPPGSNYNPYFPGGSIAMARVLFDDMVEYEDGTPATTSQMAKDVTTFLNWCAEPEHDERKRLGLKTVIILSSLYLLSIWVKKFKWAGIKTRKFVFNPPKP" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 185, + "sequence": "KSTYRTPNFDDVLKENNDADKGRSYAYFMVGAMGLLSSAGAKSTVETFISSMTATADVLAMAKVEVNLAAIPLGKNVVVKWQGKPVFIRHRTPHEIQEANSVDMSALKDPQTDADRVKDPQWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPAYEFDGDKVIVG" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 74, + "sequence": "VTDQLEDLREHFKNTEEGKALVHHYEECAERVKIQQQQPGYADLEHKEDCVEEFFHLQHYLDTATAPRLFDKLK" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 125, + "sequence": "QSFTSIARIGDYILKSPVLSKLCVPVANQFINLAGYKKLGLKFDDLIAEENPIMQTALRRLPEDESYARAYRIIRAHQTELTHHLLPRNEWIKAQEDVPYLLPYILEAEAAAKEKDELDNIEVSK" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 93, + "sequence": "GPPSGKTYMGWWGHMGGPKQKGITSYAVSPYAQKPLQGIFHNAVFNSFRRFKSQFLYVLIPAGIYWYWWKNGNEYNEFLYSKAGREELERVNV" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 55, + "sequence": "SSLYKTFFKRNAVFVGTIFAGAFVFQTVFDTAITSWYENHNKGKLWKDVKARIAA" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 127, + "sequence": "EVKLQESGAGLVQPSQSLSLTCSVTGYSITSGYYWNWIRLFPGNKLEWVGYISNVGDNNYNPSLKDRLSITRDTSKNQFFLKLNSVTTEDTATYYCARSEYYSVTGYAMDYWGQGTTVTVSSAWRHP" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 107, + "sequence": "DIELTQTPVSLAASLGDRVTISCRASQDINNFLNWYQQKPDGTIKLLIYYTSRLHAGVPSRFSGSGSGTDYSLTISNLEPEDIATYFCQHHIKFPWTFGAGTKLEIK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KP8.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KP8.json new file mode 100644 index 0000000000000000000000000000000000000000..4690973c918d146ffd77b893da51905f2a0bfa2a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KP8.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 547, + "sequence": "AAKDVKFGNDAGVKMLRGVNVLADAVKVTLGPKGRNVVLDKSFGAPTITKDGVSVAREIELEDKFENMGAQMVKEVASKANDAAGDGTTTATVLAQAIITEGLKAVAAGMNPMDLKRGIDKAVTVAVEELKALSVPCSDSKAIAQVGTISANSDETVGKLIAEAMDKVGKEGVITVEDGTGLQDELDVVEGMQFDRGYLSPYFINKPETGAVELESPFILLADKKISNIREMLPVLEAVAKAGKPLLIIAEDVEGEALATLVVNTMRGIVKVAAVKAPGFGDRRKAMLQDIATLTGGTVISEEIGMELEKATLEDLGQAKRVVINKDTTTIIDGVGEEAAIQGRVAQIRQQIEEATSDYDREKLQERVAKLAGGVAVIKVGAATEVEMKEKKARVEDALHATRAAVEEGVVAGGGVALIRVASKLADLRGQNADQNVGIKVALRAMEAPLRQIVLNCGEEPSVVANTVKGGDGNYGYNAATEEYGNMIDMGILDPTKVTRSALQYAASVAGLMITTECMVTDLPKNDAADLGAAGGMGGMGGMGGMM" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KYO.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KYO.json new file mode 100644 index 0000000000000000000000000000000000000000..9ab4a3d7b4f6d6458dfecd360ef3a15b00e4e3ea --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1KYO.json @@ -0,0 +1,121 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "L" + ], + "start_res": 1, + "end_res": 430, + "sequence": "AEVTQLSNGIVVATEHNPAHTASVGVVFGSGAANENPYNNGVSNLWKNIFLSKENSAVAAKEGLALSSNISRDFQSYIVSSLPGSTDKSLDFLNQSFIQQKANLLSSSNFEATKKSVLKQVQDFEDNDHPNRVLEHLHSTAFQNTPLSLPTRGTLESLENLVVADLESFANNHFLNSNAVVVGTGNIKHEDLVNSIESKNLSLQTGTKPVLKKKAAFLGSEVRLRDDTLPKAWISLAVEGEPVNSPNYFVAKLAAQIFGSYNAFEPASRLQGIKLLDNIQEYQLCDNFNHFSLSYKDSGLWGFSTATRNVTMIDDLIHFTLKQWNRLTISVTDTEVERAKSLLKLQLGQLYESGNPVNDANLLGAEVLIKGSKLSLGEAFKKIDAITVKDVKAWAGKRLWDQDIAIAGTGQIEGLLDYMRIRSDMSMMRW" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "M" + ], + "start_res": 1, + "end_res": 352, + "sequence": "LTVSARDAPTKISTLAVKVHGGSRYATKDGVAHLLNRFNFQNTNTRSALKLVRESELLGGTFKSTLDREYITLKATFLKDDLPYYVNALADVLYKTAFKPHELTESVLPAARYDYAVAEQCPVKSAEDQLYAITFRKGLGNPLLYDGVERVSLQDIKDFADKVYTKENLEVSGENVVEADLKRFVDESLLSTLPAGKSLVSKSEPKFFLGEENRVRFIGDSVAAIGIPVNKASLAQYEVLANYLTSALSELSGLISSAKLDKFTDGGLFTLFVRDQDSAVVSSNIKKIVADLKKGKDLSPAINYTKLKNAVQNESVSSPIELNFDAVKDFKLGKFNYVAVGDVSNLPYLDEL" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "N" + ], + "start_res": 1, + "end_res": 385, + "sequence": "MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIGRVNK" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "O" + ], + "start_res": 1, + "end_res": 248, + "sequence": "MTAAEHGLHAPAYAWSHNGPFETFDHASIRRGYQVYREVCAACHSLDRVAWRTLVGVSHTNEEVRNMAEEFEYDDEPDEQGNPKKRPGKLSDYIPGPYPNEQAARAANQGALPPDLSLIVKARHGGCDYIFSLLTGYPDEPPAGVALPPGSNYNPYFPGGSIAMARVLFDDMVEYEDGTPATTSQMAKDVTTFLNWCAEPEHDERKRLGLKTVIILSSLYLLSIWVKKFKWAGIKTRKFVFNPPKPRK" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "P" + ], + "start_res": 1, + "end_res": 185, + "sequence": "KSTYRTPNFDDVLKENNDADKGRSYAYFMVGAMGLLSSAGAKSTVETFISSMTATADVLAMAKVEVNLAAIPLGKNVVVKWQGKPVFIRHRTPHEIQEANSVDMSALKDPQTDADRVKDPQWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPAYEFDGDKVIVG" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "Q" + ], + "start_res": 1, + "end_res": 74, + "sequence": "DTDQLEDLREHFKNTEEGKALVHHYEECAERVKIQQQQPGYADLEHKEDCVEEFFHLQHYLDTATAPRLFDKLK" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "R" + ], + "start_res": 1, + "end_res": 126, + "sequence": "PQSFTSIARIGDYILKSPVLSKLCVPVANQFINLAGYKKLGLKFDDLIAEENPIMQTALRRLPEDESYARAYRIIRAHQTELTHHLLPRNEWIKAQEDVPYLLPYILEAEAAAKEKDELDNIEVSK" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H", + "S" + ], + "start_res": 1, + "end_res": 93, + "sequence": "GPPSGKTYMGWWGHMGGPKQKGITSYAVSPYAQKPLQGIFHNAVFNSFRRFKSQFLYVLIPAGIYWYWWKNGNEYNEFLYSKAGREELERVNV" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "T" + ], + "start_res": 1, + "end_res": 57, + "sequence": "SFSSLYKTFFKRNAVFVGTIFAGAFVFQTVFDTAITSWYENHNKGKLWKDVKAKIAA" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J", + "U" + ], + "start_res": 1, + "end_res": 127, + "sequence": "EVKLQESGAGLVQPSQSLSLTCSVTGYSITSGYYWNWIRLFPGNKLEWVGYISNVGDNNYNPSLKDRLSITRDTSKNQFFLKLNSVTTEDTATYYCARSEYYSVTGYAMDYWGQGTTVTVSSAWRHP" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K", + "V" + ], + "start_res": 1, + "end_res": 107, + "sequence": "DIELTQTPVSLAASLGDRVTISCRASQDINNFLNWYQQKPDGTIKLLIYYTSRLHAGVPSRFSGSGSGTDYSLTISNLEPEDIATYFCQHHIKFPWTFGAGTKLEIK" + }, + "W0": { + "name": "W0", + "chain_names": [ + "W" + ], + "start_res": 1, + "end_res": 108, + "sequence": "TEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKACE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1L0L.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1L0L.json new file mode 100644 index 0000000000000000000000000000000000000000..d202088ace909d04d2a5e26f1dc973a40714e28c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1L0L.json @@ -0,0 +1,101 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 446, + "sequence": "TATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEDAVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCDHMSIDDMMFVLQGQWMRLCTSATESEVLRGKNLLRNALVSHLDGTTPVCEDIGRSLLTYGRRIPLAEWESRIAEVDARVVREVCSKYFYDQCPAVAGFGPIEQLPDYNRIRSGMFWLRF" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B" + ], + "start_res": 1, + "end_res": 439, + "sequence": "SLKVAPKVKATEAPAGVPPHPQDLEFTRLPNGLVIASLENYAPASRIGLFIKAGSRYENSNNLGTSHLLRLASSLTTKGASSFKITRGIEAVGGKLSVTSTRENMAYTVECLRDDVDILMEFLLNVTTAPEFRRWEVAALQPQLRIDKAVALQNPQAHVIENLHAAAYRNALANSLYCPDYRIGKVTPVELHDYVQNHFTSARMALIGLGVSHPVLKQVAEQFLNIRGGLGLSGAKAKYHGGEIREQNGDSLVHAALVAESAAIGSAEANAFSVLQHVLGAGPHVKRGSNATSSLYQAVAKGVHQPFDVSAFNASYSDSGLFGFYTISQAASAGDVIKAAYNQVKTIAQGNLSNPDVQAAKNKLKAGYLMSVESSEGFLDEVGSQALAAGSYTPPSTVLQQIDAVADADVINAAKKFVSGRKSMAASGNLGHTPFIDEL" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 379, + "sequence": "MTNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPLSQCLFWALVADLLTLTWIGGQPVEHPYITIGQLASVLYFLLILVLMPTAGTIENKLLKW" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D" + ], + "start_res": 1, + "end_res": 241, + "sequence": "SDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQVCSSCHSMDYVAYRHLVGVCYTEDEAKALAEEVEVQDGPNEDGEMFMRPGKLSDYFPKPYPNPEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQAIGMAPPIYNEVLEFDDGTPATMSQVAKDVCTFLRWAAEPEHDHRKRMGLKMLLMMGLLLPLVYAMKRHKWSVLKSRKLAYRPPK" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 196, + "sequence": "SHTDIKVPDFSDYRRPEVLDSTKSSKESSEARKGFSYLVTATTTVGVAYAAKNVVSQFVSSMSASADVLAMSKIEIKLSDIPEGKNMAFKWRGKPLFVRHRTKKEIDQEAAVEVSQLRDPQHDLERVKKPEWVILIGVCTHLGCVPIANAGDFGGYYCPCHGSHYDASGRIRKGPAPLNLEVPSYEFTSDDMVIVG" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 110, + "sequence": "AGRPAVSASSRWLEGIRKWYYNAAGFNKLGLMRDDTIHENDDVKEAIRRLPENLYDDRVFRIKRALDLSMRQQILPKEQWTKYEEDKSYLEPYLKEVIRERKEREEWAKK" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 81, + "sequence": "GRQFGHLTRVRHVITYSLSPFEQRAFPHYFSKGIPNVLRRTRACILRVAPPFVAFYLVYTWGTQEFEKSKRKNPAAYENDR" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 78, + "sequence": "GDPKEEEEEEEELVDPLTTVREQCEQLEKCVKARERLELCDERVSSRSQTEEDCTEELLDFLHARDHCVAHKLFNSLK" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 78, + "sequence": "MLSVAARSGPFAPVLSATSRGVAGALRPLVQAAVPATSESPVLDLKRSVLCRESLRGQAAGRPLVASVSLNVPASVRY" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 62, + "sequence": "VAPTLTARLYSLLFRRTSTFALTIVVGALFFERAFDQGADAIYEHINEGKLWKHIKHKYENK" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 56, + "sequence": "MLTRFLGPRYRQLARNWVPTAQLWGAVGAVGLVWATDWRLILDWVPYINGKFKKDD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1L6W.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1L6W.json new file mode 100644 index 0000000000000000000000000000000000000000..c293ac9ae79395f86b6789ac18c46dd3d8737f7b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1L6W.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 220, + "sequence": "MELYLDTSDVVAVKALSRIFPLAGVTTNPSIIAAGKKPLDVVLPQLHEAMGGQGRLFAQVMATTAEGMVNDALKLRSIIADIVVKVPVTAEGLAAIKMLKAEGIPTLGTAVYGAAQGLLSALAGAEYVAPYVNRIDAQGGSGIQTVTDLHQLLKMHAPQAKVLAASFKTPRQALDCLLAGCESITLPLDVAQQMISYPAVDAAVAKFEQDWQGAFGRTSI" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1M3U.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1M3U.json new file mode 100644 index 0000000000000000000000000000000000000000..222fd18511fa846e56e09ef9d00febbeffa57827 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1M3U.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 264, + "sequence": "MKPTTISLLQKYKQEKKRFATITAYDYSFAKLFADEGLNVMLVGDSLGMTVQGHDSTLPVTVADIAYHTAAVRRGAPNCLLLADLPFMAYATPEQAFENAATVMRAGANMVKIEGGEWLVETVQMLTERAVPVCGHLGLTPQSVNIFGGYKVQGRGDEAGDQLLSDALALEAAGAQLLVLECVPVELAKRITEALAIPVIGIGAGNVTDGQILVMHDAFGITGGHIPKFAKNFLAETGDIRAAVRQYMAEVESGVYPGEEHSFH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1M5Q.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1M5Q.json new file mode 100644 index 0000000000000000000000000000000000000000..a5d3aa137e9b99ca2d3c3cd28e4bac06968b785e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1M5Q.json @@ -0,0 +1,24 @@ +{ + "10": { + "name": "10", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 130, + "sequence": "FVAELNNLLGREVQVVLSNGEVYKGVLHAVDNQLNIVLANASNKAGEKFNRVFIMYRYIVHIDSTERRIDMREFAKQAEKIFPGMVKYIEETNVVLIGDKVRVSEIGVEGVGPVAERAKRLFEEFLKRYS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1MFR.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1MFR.json new file mode 100644 index 0000000000000000000000000000000000000000..e04cfa82deb5f0eedbdfbf3e119387317eff1cd5 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1MFR.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 176, + "sequence": "MVSQVRQNYHSDCEAAVNRMLNLELYASYTYSSMYAFFDRDDVALHNVAEFFKEHSHEEREHAEKFMKYQNKRGGRVVLQDIKKPERDEWGNTLEAMQAALQLEKTVNQALLDLHKLATDKVDPHLCDFLESEYLEEQVKDIKRIGDFITNLKRLGLPENGMGEYLFDKHSVKESS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1N8J.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1N8J.json new file mode 100644 index 0000000000000000000000000000000000000000..e59371c34cb560411bbeec1cc2daad7c5383190f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1N8J.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 186, + "sequence": "SLINTKIKPFKNQAFKNGEFIEVTEKDTEGRWSVFFFYPADFTFVSPTELGDVADHYEELQKLGVDVYSVSTDTHFTHKAWHSSSETIAKIKYAMIGDPTGALTRNFDNMREDEGLADRATFVVDPQGIIQAIEVTAEGIGRDASDLLRKIKAAQYVAAHPGEVCPAKWKEGEATLAPSLDLVGKI" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1NGK.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1NGK.json new file mode 100644 index 0000000000000000000000000000000000000000..efa0853ee5859f13ffc8d5076458de51ad28932b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1NGK.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 128, + "sequence": "MPKSFYDAVGGAKTFDAIVSRFYAQVAEDEVLRRVYPEDDLAGAEERLRMFLEQYWGGPRTYSEQRGHPRLRMRHAPFRISLIERDAWLRCMHTAVASIDSETLDDEHRRELLDYLEMAAHSLVNSPF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1NLX.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1NLX.json new file mode 100644 index 0000000000000000000000000000000000000000..047d7bc0a10bb5bba6c023b225d4bdccc6c81147 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1NLX.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 111, + "sequence": "MGKATTEEQKLIEDVNASFRAAMATTANVPPADKYKTFEAAFTVSSKRNLADAVSKAPQLVPKLDEVYNAAYNAADHAAPEDKYEAFVLHFSEALRIIAGTPEVHAVKPGA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1PCQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1PCQ.json new file mode 100644 index 0000000000000000000000000000000000000000..2461e3aa39f3580a1eefa7cc0933bba4ec4120b9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1PCQ.json @@ -0,0 +1,39 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 524, + "sequence": "AAKDVKFGNDARVKMLRGVNVLADAVKVTLGPKGRNVVLDKSFGAPTITKDGVSVAREIELEDKFENMGAQMVKEVASKANDAAGDGTTTATVLAQAIITEGLKAVAAGMNPMDLKRGIDKAVTAAVEELKALSVPCSDSKAIAQVGTISANSDETVGKLIAEAMDKVGKEGVITVEDGTGLQDELDVVEGMQFDRGYLSPYFINKPETGAVELESPFILLADKKISNIREMLPVLEAVAKAGKPLLIIAEDVEGEALATLVVNTMRGIVKVAAVKAPGFGDRRKAMLQDIATLTGGTVISEEIGMELEKATLEDLGQAKRVVINKDTTTIIDGVGEEAAIQGRVAQIRQQIEEATSDYDREKLQERVAKLAGGVAVIKVGAATEVEMKEKKARVEDALHATRAAVEEGVVAGGGVALIRVASKLADLRGQNEDQNVGIKVALRAMEAPLRQIVLNCGEEPSVVANTVKGGDGNYGYNAATEEYGNMIDMGILDPTKVTRSALQYAASVAGLMITTECMVTDLP" + }, + "O0": { + "name": "O0", + "chain_names": [ + "O", + "P", + "Q", + "R", + "S", + "T", + "U" + ], + "start_res": 1, + "end_res": 97, + "sequence": "MNIRPLHDRVIVKRKEVETKSAGGIVLTGSAAAKSTRGEVLAVGNGRILENGEVKPLDVKVGDIVIFNDGYGVKSEKIDNEEVLIMSESDILAIVEA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Q5Q.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Q5Q.json new file mode 100644 index 0000000000000000000000000000000000000000..d076a5aec5c95dcf9c2ffe0abcf9b4ede7b5214d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Q5Q.json @@ -0,0 +1,32 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G" + ], + "start_res": 1, + "end_res": 259, + "sequence": "MTMPYYASAEQIMRDRSELARKGIARGRSVVVLTFRDGVLFVAENPSTALHKVSELYDRLGFAAVGKYNEFENLRRAGIVHADMRGYSYDRRDVTGRSLANAYAQTLGTIFTEQPKPYEVEICVAEVGRVGSPKAPQLYRITYDGSIVDEQHFVVMGGTTEPIATAMRESYRADLDLEAAVGIAVNALRQGGAGEGEKRNVDVASLEVAVLDQSRPRRAFRRIAGTALEQLVPAEPAAASESAPEPKPDTETKPADTQD" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 235, + "sequence": "TTIVALTYKGGVLLAGDRRATQGNLIASRDVEKVYVTDEYSAAGIAGTAGIAIELVRLFAVELEHYEKIEGVPLTFDGKANRLASMVRGNLGAAMQGLAVVPLLVGYDLDADDESRAGRIVSYDVVGGRYEERAGYHAVGSGSLFAKSALKKIYSPDSDEETALRAAIESLYDAADDDSATGGPDLTRGIYPTAVTITQAGAVHVSEETTSELARRIVAERTEQGGSARHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Q95.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Q95.json new file mode 100644 index 0000000000000000000000000000000000000000..3b76ce17e80e761f7ada9d3a943cfff01339a63d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Q95.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F" + ], + "start_res": 1, + "end_res": 310, + "sequence": "ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 153, + "sequence": "MTHDNKLQVEAIKRGTVIDHIPAQIGFKLLSLFKLTETDQRITIGLNLPSGEMGRKDLIKIENTFLSEDQVDQLALYAPQATVNRIDNYEVVGKSRPSLPERIDNVLVCPNSNCISHAEPVSSSFAVRKRANDIALKCKYCEKEFSHNVVLAN" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1QAW.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1QAW.json new file mode 100644 index 0000000000000000000000000000000000000000..3465f9bee906e7a124a9ecc428dc5f256eb32355 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1QAW.json @@ -0,0 +1,21 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 74, + "sequence": "MYTNSDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEGKK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1RBL.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1RBL.json new file mode 100644 index 0000000000000000000000000000000000000000..d9aead90b3d4bebe0791fdbf9aad0d6fd630bdd7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1RBL.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H" + ], + "start_res": 1, + "end_res": 467, + "sequence": "SAAGYKAGVKDYKLTYYTPDYTPKDTDLLAAFRFSPQPGVPADEAGAAIAAESSTGTWTTVWTDLLTDMDRYKGKCYHIEPVAGEENSYFAFIAYPLDLFEEGSVTNILTSIVGNVFGFKAIRSLRLEDIRFPVALVKTFQGPPHGIQVERDLLNKYGRPMLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFQRWRDRFLFVADAIHKSQAETGEIKGHYLNVTAPTCEEMMKRAEFAKELGMPIIMHDFLTAGFTANTTLAKWCRDNGVLLHIHRAMHAVIDRQRNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGDKASTLGFVDLMREDHIEADRSRGVFFTQDWASMPGVLPVASGGIHVWHMPALVEIFGDDSVLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRDLYREGGDILREAGKWSPELAAALDLWKEIKFEFETMDKL" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P" + ], + "start_res": 1, + "end_res": 109, + "sequence": "SMKTLPKERRFETFSYLPPLSDRQIAAQIEYMIEQGFHPLIEFNEHSNPEEFYWTMWKLPLFACAAPQQVLDEVRECRSEYGDCYIRVAGFDNIKECQTSSFIVHRPGR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1RVV.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1RVV.json new file mode 100644 index 0000000000000000000000000000000000000000..eafe053718945bd8c5a21e7a37c485ae006791cb --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1RVV.json @@ -0,0 +1,40 @@ +{ + "10": { + "name": "10", + "chain_names": [ + "1", + "2", + "3", + "4", + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X", + "Y", + "Z" + ], + "start_res": 1, + "end_res": 154, + "sequence": "MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTKAGNKGVDCAVSAIEMANLNRSFE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1S3Q.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1S3Q.json new file mode 100644 index 0000000000000000000000000000000000000000..14fe60f816e4b3315834efad49bb12696ccf6962 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1S3Q.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 173, + "sequence": "MASISEKMVEALNRQINAEIYSAYLYLSMASYFDSIGLKGFSNWMRVQWQEELMHAMKMFDFVSERGGRVKLYAVEEPPSEWDSPLAAFEHVYEHEVNVTKRIHELVEMAMQEKDFATYNFLQWYVAEQVEEEASALDIVEKLRLIGEDKRALLFLDKELSLRQFTPPAEEEK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TH7.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TH7.json new file mode 100644 index 0000000000000000000000000000000000000000..0a5127b8ef541ddba546f75577f31ce70b217646 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TH7.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 81, + "sequence": "GAMNFLAETAHKVLAESLNNLVLVKLKGNKEVRGMLRSYDQHMNLVLSDSEEIQSDGSGKKLGTIVIRGDNVILISPLQTS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TR0.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TR0.json new file mode 100644 index 0000000000000000000000000000000000000000..77c2e5fbb9b185b9e543efc9a0c30fab01ccae45 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TR0.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 108, + "sequence": "MATRTPKLVKHTLLTRFKDEITREQIDNYINDYTNLLDLIPSMKSFNWGTDLGMESAELNRGYTHAFESTFESKSGLQEYLDSAALAAFAEGFLPTLSQRLVIDYFLY" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TYF.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TYF.json new file mode 100644 index 0000000000000000000000000000000000000000..4cd1b78331ca6895ab7b93c918327e18cb3115c3 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1TYF.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 193, + "sequence": "ALVPMVIEQTSRGERSFDIYSRLLKERVIFLTGQVEDHMANLIVAQMLFLEAENPEKDIYLYINSPGGVITAGMSIYDTMQFIKPDVSTICMGQAASMGAFLLTAGAKGKRFCLPNSRVMIHQPLGGYQGQATDIEIHAREILKVKGRMNELMALHTGQSLEQIERDTERDRFLSAPEAVEYGLVDSILTHRN" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1VDM.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1VDM.json new file mode 100644 index 0000000000000000000000000000000000000000..ed1ef8a06bcb6603146874bf5813e6be30a54be7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1VDM.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 153, + "sequence": "MDKVYLTWWQVDRAIFALAEKLREYKPDVIIGVARGGLIPAVRLSHILGDIPLKVIDVKFYKGIDERGEKPVITIPIHGDLKDKRVVIVDDVSDTGKTLEVVIEEVKKLGAKEIKIACLAMKPWTSVVPDYYVFRTEKWIVFPWEEFPVIEKE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1VF7.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1VF7.json new file mode 100644 index 0000000000000000000000000000000000000000..4ea515304fff51b12bc02cdfc3d58ac50d9eb60e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1VF7.json @@ -0,0 +1,23 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M" + ], + "start_res": 1, + "end_res": 369, + "sequence": "AESSGKSEAPPPAQTPEVGIVTLEAQTVTLNTELPGRTNAFRIAEVRPQVNGIILKRLFKEGSDVKAGQQLYQIDPATYEADYQSAQANLASTQEQAQRYKLLVADQAVSKQQYADANAAYLQSKAAVEQARINLRYTKVLSPISGRIGRSAVTEGALVTNGQANAMATVQQLDPIYVDVTQPSTALLRLRRELASGQLERAGDNAAKVSLKLEDGSQYPLEGRLEFSEVSVDEGTGSVTIRAVFPNPNNELLPGMFVHAQLQEGVKQKAILAPQQGVTRDLKGQATALVVNAQNKVELRVIKADRVIGDKWLVTEGLNAGDKIITEGLQFVQPGVEVKTVPAKNVASAQKADAAPAKTDSKGHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X0P.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X0P.json new file mode 100644 index 0000000000000000000000000000000000000000..259d244b135533ceaf3d79b9b4e569f35084bf0b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X0P.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 143, + "sequence": "MGLHRLIYLSCATDGLSYPDLRDIMAKSEVNNLRDGITGMLCYGNGMFLQTLEGDRQKVSETYARILKDPRHHSAEIVEFKAIEERTFINWSMRLVQLGEMDSDTIRRLRLKYSPAATFQPRSMTAEQCFRFLKELYDMSQGS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X0R.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X0R.json new file mode 100644 index 0000000000000000000000000000000000000000..97642c8ed926c9bf4a04ff26532e7e3bf4907a19 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X0R.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 249, + "sequence": "PGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVCTTEFVSFARRYEDFQRLGVDLIGLSVDSVFSHIKWKEWIERHIGVRIPFPIIADPQGTVARRLGLLHAESATHTVRGVFIVDARGVIRTMLYYPMELGRLVDEILRIVKALKLGDSLKRAVPADWPNNEIIGEGLIVPPPTTEDQARARMESGQYRSLDWWFCWDTPASRDDVEEARRYLRRAAEKPAKLLYEEARTHLH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X9F.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X9F.json new file mode 100644 index 0000000000000000000000000000000000000000..da370ac9bba3d29a7030a2de2ea2b352883775dc --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1X9F.json @@ -0,0 +1,46 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "E", + "I" + ], + "start_res": 1, + "end_res": 151, + "sequence": "ADDEDCCSYEDRREIRHIWDDVWSSSFTDRRVAIVRAVFDDLFKHYPTSKALFERVKIDEPESGEFKSHLVRVANGLKLLINLLDDTLVLQSHLGHLADQHIQRKGVTKEYFRGIGEAFARVLPQVLSCFNVDAWNRCFHRLVARIAKDLP" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "F", + "J" + ], + "start_res": 1, + "end_res": 145, + "sequence": "KKQCGVLEGLKVKSEWGRAYGSGHDREAFSQAIWRATFAQVPESRSLFKRVHGDDTSHPAFIAHADRVLGGLDIAISTLDQPATLKEELDHLQVQHEGRKIPDNYFDAFKTAILHVVAAQLGRCYDREAWDACIDHIEDGIKGHH" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "G", + "K" + ], + "start_res": 1, + "end_res": 153, + "sequence": "DEHEHCCSEEDHRIVQKQWDILWRDTESSKIKIGFGRLLLTKLAKDIPEVNDLFKRVDIEHAEGPKFSAHALRILNGLDLAINLLDDPPALDAALDHLAHQHEVREGVQKAHFKKFGEILATGLPQVLDDYDALAWKSCLKGILTKISSRLNA" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "H", + "L" + ], + "start_res": 1, + "end_res": 140, + "sequence": "ECLVTESLKVKLQWASAFGHAHERVAFGLELWRDIIDDHPEIKAPFSRVRGDNIYSPEFGAHSQRVLSGLDITISMLDTPDMLAAQLAHLKVQHVERNLKPEFFDIFLKHLLHVLGDRLGTHFDFGAWHDCVDQIIDGIK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1YKK.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1YKK.json new file mode 100644 index 0000000000000000000000000000000000000000..df96e7e3757bae257c63d4374e74ecad03995681 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1YKK.json @@ -0,0 +1,42 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 200, + "sequence": "PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF" + }, + "M0": { + "name": "M0", + "chain_names": [ + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 238, + "sequence": "PAQDNSRFVIRDRNWHPKALTPDYKTSIARSPRQALVSIPQSISETTGPNFSHLGFGAHDHDLLLNFNNGGLPIGERIIVAGRVVDQYGKPVPNTLVEMWQANAGGRCRHKNDRYLAPLDPNFGGVGRCLTDSDGYYSFRTIKPGPYPWRNGPNDWRPAHIHFGISGPSIATKLITQLYFEGDPLIPMCPIVKSIANPEAVQQLIAKLDMNNANPMDCLAYRFDIVLRGQRKTHFENC" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Z6O.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Z6O.json new file mode 100644 index 0000000000000000000000000000000000000000..b0c3775f326e7464c6c19c2ff1c04277f9058f0e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/1Z6O.json @@ -0,0 +1,42 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 212, + "sequence": "ADTCYNDVALDCGITSNSLALPRCNAVYGEYGSHGNVATELQAYAKLHLERSYDYLLSAAYFNNYQTNRAGFSKLFKKLSDEAWSKTIDIIKHVTKRGDKMNFDQHSTMKTERKNYTAENHELEALAKALDTQKELAERAFYIHREATRNSQHLHDPEIAQYLEEEFIEDHAEKIRTLAGHTSDLKKFITANNGHDLSLALYVFDEYLQKTV" + }, + "M0": { + "name": "M0", + "chain_names": [ + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 191, + "sequence": "TQCNVNPVQIPKDWITMHRSCRNSMRQQIQMEVGASLQYLAMGAHFSKDVVNRPGFAQLFFDAASEEREHAMKLIEYLLMRGELTNDVSSLLQVRPPTRSSWKGGVEALEHALSMESDVTKSIRNVIKACEDDSEFNDYHLVDYLTGDFLEEQYKGQRDLAGKASTLKKLMDRHEALGEFIFDKKLLGIDV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2A3W.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2A3W.json new file mode 100644 index 0000000000000000000000000000000000000000..ee337cf6dbfa21dd1f99c9ef974f263c35da8e53 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2A3W.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 204, + "sequence": "HTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYSDLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESSSGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWDSVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2BL2.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2BL2.json new file mode 100644 index 0000000000000000000000000000000000000000..5a74c249e2a7fc5b3c79da1535b79a5298f95bd7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2BL2.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 156, + "sequence": "MMDYLITQNGGMVFAVLAMATATIFSGIGSAKGVGMTGEAAAALTTSQPEKFGQALILQLLPGTQGLYGFVIAFLIFINLGSDMSVVQGLNFLGASLPIAFTGLFSGIAQGKVAAAGIQILAKKPEHATKGIIFAAMVETYAILGFVISFLLVLNA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2BX9.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2BX9.json new file mode 100644 index 0000000000000000000000000000000000000000..b9074891247f7e807fd70f13c8f2b17e8fb8f67a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2BX9.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 53, + "sequence": "MVIATDDLEVACPKCERAGEIEGTPCPACSGKGVILTAQGYTLLDFIQKHLNK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2C41.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2C41.json new file mode 100644 index 0000000000000000000000000000000000000000..9c24d79f4bccd812b7ded215ccc2fd7a3ae91cc2 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2C41.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 158, + "sequence": "MSATTTLKEQVLTTLKREQANAVVMYLNYKKYHWLTYGPLFRDLHLLFEEQGSEVFAMIDELAERSLMLDGQPVADPADYLKVATVTPSSGQLTVKQMIEEAIANHELIITEMHQDAEIATEAGDIGTADLYTRLVQTHQKHRWFLKEFLAKGDGLVS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2D3A.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2D3A.json new file mode 100644 index 0000000000000000000000000000000000000000..e5dfb3a0132b1617ba6da523ef801cb5bf804e66 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2D3A.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 356, + "sequence": "MACLTDLVNLNLSDTTEKIIAEYIWIGGSGMDLRSKARTLPGPVTDPSKLPKWNYDGSSTGQAPGEDSEVILYPQAIFKDPFRRGNNILVMCDCYTPAGEPIPTNKRYSAAKIFSSPEVAAEEPWYGIEQEYTLLQKDTNWPLGWPIGGFPGPQGPYYCGIGAEKSFGRDIVDAHYKACLYAGINISGINGEVMPGQWEFQVGPSVGISSGDQVWVARYILERITEIAGVVVTFDPKPIPGDWNGAGAHTNYSTESMRKEGGYEVIKAAIEKLKLRHKEHIAAYGEGNERRLTGRHETADINTFSWGVANRGASVRVGRETEQNGKGYFEDRRPASNMDPYVVTSMIAETTIVWKP" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2DD4.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2DD4.json new file mode 100644 index 0000000000000000000000000000000000000000..29ed36c4ce9a78059cc0af476229177f42f87610 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2DD4.json @@ -0,0 +1,38 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "D", + "G", + "J" + ], + "start_res": 1, + "end_res": 126, + "sequence": "MSDSHHKPVWDRTHHAKMATGIGDPQCFKGMAGKSKFNVGDRVRIKDLPDLFYTRTMTYTRGATGTIVRLVYESPAAEDEAFGNEENVEWFYSIVFAQKDLWPEYSDTFANDTLETEIPERYLEKA" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "E", + "H", + "K" + ], + "start_res": 1, + "end_res": 157, + "sequence": "MSSSIREEVHRHLGTVALMQPALHQQTHAPAPTEITHTLFRAYTRVPHDVGGEADVPIEYHEKEEEIWELNTFATCECLAWRGVWTAEERRRKQNCDVGQTVYLGMPYYGRWLLTAARILVDKQFVTLTELHNKIVEMRERVASGQGLGEYLPPKAK" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "F", + "I", + "L" + ], + "start_res": 1, + "end_res": 243, + "sequence": "MSADHDHDHDHDHDHKPAPMVEEVSDFEILEMAVRELAIEKGLFSAEDHRVWKDYVHTLGPLPAARLVAKAWLDPEYKKLCIEDGVEASKAVGVNWVTSPPTQFGTPSDYCNLRVLADSPTLKHVVVCTLCSCYPRPILGQSPEWYRSPNYRRRLVRWPRQVLAEFGLQLPSEVQIRVADSNQKTRYIVMPVRPEGTDGWTEDQLAEIVTRDCLIGVAVPKPGITVNAKRPVLKANRPVHHDH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2DJW.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2DJW.json new file mode 100644 index 0000000000000000000000000000000000000000..279230418c8c2c3a54c8ba4a767da000c516ff6b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2DJW.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 92, + "sequence": "MITAFVLIRPRGNRVQALGEAIAELPQVAEVYSVTGPYDLVALVRLKDVEELDDVVTQGILSLEGVERTETLLAFRAYPRRLLDQGFALGQG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2E6G.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2E6G.json new file mode 100644 index 0000000000000000000000000000000000000000..a587df4ee5b0fb50caf6155a505ab9d2f5bfa213 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2E6G.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 244, + "sequence": "MRILVTNDDGIYSPGLWALAEAASQFGEVFVAAPDTEQSAAGHAITIAHPVRAYPHPSPLHAPHFPAYRVRGTPADCVALGLHLFGPVDLVLSGVNLGSNLGHEIWHSGTVAAAKQGYLFGLSAAAFSVPLNGEVPDFAGLRPWLLRTLETLLRLERPFLVNVNLPLRPKGFLWTRQSVRAYEGVVIPGEDPMGRPFYWFAPRPLKEAEEGTDRWAVAQGFVSATPLRLDLTDETRLQPTLAHD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2EWC.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2EWC.json new file mode 100644 index 0000000000000000000000000000000000000000..e47e1747321ed771c0f7c412d6a5b0d05fef7c4e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2EWC.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 126, + "sequence": "MKTIRRYDVNEDRGHTGLVEAGDFYYLNYCVGNVGQDIESQINGAFDEMERRLALVGLTLDAVVQMDCLFRDVWNIPVMEKMIKERFNGRYPARKSIQTEFAHHGGPQGLLFQVDGVAYSKHISMT" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2FKD.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2FKD.json new file mode 100644 index 0000000000000000000000000000000000000000..d54ce9115d7c977b73abfe22cba5d91fcbd2be48 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2FKD.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 110, + "sequence": "SDAKRIEGFTLSEEILKSDKQLSVDAQFFTKPLTDGMAIRSEGKIYFVDKQASLSDGLWLVDIEGAISIRELTKLPGRKLHVAGGKVPFECGIDDIKTLGRVVGVYSEVN" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2G9T.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2G9T.json new file mode 100644 index 0000000000000000000000000000000000000000..b5602bf7ea43c5d9319f90063204924a9d40dc3e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2G9T.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 152, + "sequence": "AGNATEVPANSTVLSFCAFAVDPAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCDQLREPLMQSADASTFLNGFAV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2GRE.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2GRE.json new file mode 100644 index 0000000000000000000000000000000000000000..09b6724c4a63c335a8e13138c2043c71ceefc8a6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2GRE.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 349, + "sequence": "MAHHTKETMELIKELVSIPSPSGNTAKIINFIENYVSEWNVETKRNNKGALILTVKGKNDAQHRLLTAHVDTLGAMVKEIKPDGRLSLSMIGGFRWNSVEGEYCEIETSSGKTYTGTILMHQTSVHVYKDAGEAKRDEKNIEVRIDERVFSADEVRELGIEVGDFVSFDPRVQITESGYIKSRHLDDKVSVAILLKLIKRLQDENVTLPYTTHFLISNNEEIGYGGNSNIPEETVEYLAVDMGALGDGQASDEYTVSICAKDSSGPYHYALRKHLVELAKTNHIEYKVDIYPYYGSDASAAIRAGFDVKHALIGAGIDSSHAFERTHESSIAHTEALVYAYVMSNLIEE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2NV2.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2NV2.json new file mode 100644 index 0000000000000000000000000000000000000000..99a7fd1c2f9528b9b2db463dcba2339c0355d5ab --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2NV2.json @@ -0,0 +1,42 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K", + "M", + "O", + "Q", + "S", + "U", + "W" + ], + "start_res": 1, + "end_res": 294, + "sequence": "MAQTGTERVKRGMAEMQKGGVIMDVINAEQAKIAEEAGAVAVMALERVPADIRAAGGVARMADPTIVEEVMNAVSIPVMAKARIGHIVEARVLEAMGVDYIDESEVLTPADEEFHLNKNEYTVPFVCGCRDLGEATRRIAEGASMLRTKGEPGTGNIVEAVRHMRKVNAQVRKVVAMSEDELMTEAKNLGAPYELLLQIKKDGKLPVVNFAAGGVATPADAALMMQLGADGVFVGSGIFKSDNPAKFAKAIVEATTHFTDYKLIAELSKELGTAMKGIEISNLLPEQRMQERGW" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L", + "N", + "P", + "R", + "T", + "V", + "X" + ], + "start_res": 1, + "end_res": 204, + "sequence": "MLTIGVLGLQGAVREHIHAIEACGAAGLVVKRPEQLNEVDGLILPGGESTTMRRLIDTYQFMEPLREFAAQGKPMFGTCAGLIILAKEIAGSDNPHLGLLNVVVERNSFGRQVDSFEADLTIKGLDEPFTGVFIRAPHILEAGENVEVLSEHNGRIVAAKQGQFLGCSFNPELTEDHRVTQLFVEMVEEYKQKALVLEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2OBX.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2OBX.json new file mode 100644 index 0000000000000000000000000000000000000000..cecf08e81f8fdbfc70a52133ed2c68ce578e90fe --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2OBX.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 157, + "sequence": "MNQHSHKDYETVRIAVVRARWHADIVDQCVSAFEAEMADIGGDRFAVDVFDVPGAYEIPLHARTLAETGRYGAVLGTAFVVNGGIYRHEFVASAVIDGMMNVQLSTGVPVLSAVLTPHNYHDSAEHHRFFFEHFTVKGKEAARACVEILAAREKIAA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2P1B.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2P1B.json new file mode 100644 index 0000000000000000000000000000000000000000..9da00609c73db32b341368fc2a7f285727d829a4 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2P1B.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 122, + "sequence": "MSPLRPQNYLFGCELKADKDYHFKVDNDENEHQLSLRTVSLGAGAKDELHIVEAEAMNYEGSPIKVTLATLKMSVQPTVSLGGFEITPPVVLRLKCGSGPVHISGQHLVAVEEDLEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2QJG.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2QJG.json new file mode 100644 index 0000000000000000000000000000000000000000..b43986c6e8b2c884217f37515e487cb067a3bb8d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2QJG.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "K", + "L", + "M", + "N", + "O" + ], + "start_res": 1, + "end_res": 273, + "sequence": "MELFKDIKNLGKLVRLERIFNRESEKTVIVPMDHGVSNGPIKGLIDIRKTVNDVAEGGANAVLLHKGIVRHGHRGYGKDVGLIIHLSGGTAISPNPLKKVIVTTVEEAIRMGADAVSIHVNVGSDEDWEAYRDLGMIAETCEYWGMPLIAMMYPRGKHIQNERDPELVAHAARLGAELGADIVKTSYTGDIDSFRDVVKGCPAPVVVAGGPKTNTDEEFLQMIKDAMEAGAAGVAVGRNIFQHDDVVGITRAVCKIVHENADVEEALKEIRKK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V18.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V18.json new file mode 100644 index 0000000000000000000000000000000000000000..5a795d1a402eebf70e1cee1b229c1b64720f3eb0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V18.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 68, + "sequence": "GKVYKKVELVGTSEEGLEAAIQAALARARKTLRHLDWFEVKEIRGTIGEAGVKEYQVVLEVGFRLEET" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V5H.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V5H.json new file mode 100644 index 0000000000000000000000000000000000000000..9afbe3ed02e46bd8f10067273d9ce764920272e9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V5H.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F" + ], + "start_res": 1, + "end_res": 321, + "sequence": "MGSSHHHHHHSSGLVPRGSHMSSEFIEAGAADRVRILSEALPYLQQFAGRTVVVKYGGAAMKQEELKEAVMRDIVFLACVGMRPVVVHGGGPEINAWLGRVGIEPQFHNGLRVTDADTMEVVEMVLVGRVNKDIVSRINTTGGRAVGFCGTDGRLVLARPHDQEGIGFVGEVNSVNSEVIEPLLERGYIPVISSVAADENGQSFNINADTVAGEIAAALNAEKLILLTDTRGILEDPKRPESLIPRLNIPQSRELIAQGIVGGGMIPKVDCCIRSLAQGVRAAHIIDGRIPHALLLEIFTDAGIGTMIVGSGYHEAHQPWQ" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 112, + "sequence": "MKKIEAIIRPFKLDEVKIALVNAGIVGMTVSEVRGFGRQKGQTERYRGSEYTVEFLQKLKLEIVVEDAQVDTVIDKIVAAARTGEIGDGKIFVSPVDQTIRIRTGEKNADAI" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V7Q.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V7Q.json new file mode 100644 index 0000000000000000000000000000000000000000..e89bda69650a886f377f7a95b1c03a70fb0beac7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2V7Q.json @@ -0,0 +1,60 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C" + ], + "start_res": 1, + "end_res": 510, + "sequence": "EKTGTAEVSSILEERILGADTSVDLEETGRVLSIGDGIARVHGLRNVQAEEMVEFSSGLKGMSLNLEPDNVGVVVFGNDKLIKEGDIVKRTGAIVDVPVGEELLGRVVDALGNAIDGKGPIGSKARRRVGLKAPGIIPRISVREPMQTGIKAVDSLVPIGRGQRELIIGDRQTGKTSIAIDTIINQKRFNDGTDEKKKLYCIYVAIGQKRSTVAQLVKRLTDADAMKYTIVVSATASDAAPLQYLAPYSGCSMGEYFRDNGKHALIIYDDLSKQAVAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERAAKMNDAFGGGSLTALPVIETQAGDVSAYIPTNVISITDGQIFLETELFYKGIRPAINVGLSVSRVGSAAQTRAMKQVAGTMKLELAQYREVAAFAQFGSDLDAATQQLLSRGVRLTELLKQGQYSPMAIEEQVAVIYAGVRGYLDKLEPSKITKFENAFLSHVISQHQALLSKIRTDGKISEESDAKLKEIVTNFLAGFEA" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "E", + "F" + ], + "start_res": 1, + "end_res": 482, + "sequence": "AAQASPSPKAGATTGRIVAVIGAVVDVQFDEGLPPILNALEVQGRETRLVLEVAQHLGESTVRTIAMDGTEGLVRGQKVLDSGAPIRIPVGPETLGRIMNVIGEPIDERGPIKTKQFAAIHAEAPEFVEMSVEQEILVTGIKVVDLLAPYAKGGKIGLFGGAGVGKTVLIMELINNVAKAHGGYSVFAGVGERTREGNDLYHEMIESGVINLKDATSKVALVYGQMNEPPGARARVALTGLTVAEYFRDQEGQDVLLFIDNIFRFTQAGSEVSALLGRIPSAVGYQPTLATDMGTMQERITTTKKGSITSVQAIYVPADDLTDPAPATTFAHLDATTVLSRAIAELGIYPAVDPLDSTSRIMDPNIVGSEHYDVARGVQKILQDYKSLQDIIAILGMDELSEEDKLTVSRARKIQRFLSQPFQVAEVFTGHLGKLVPLKETIKGFQQILAGEYDHLPEQAFYMVGPIEEAVAKADKLAEEHS" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 272, + "sequence": "ATLKDITRRLKSIKNIQKITKSMKMVAAAKYARAERELKPARVYGVGSLALYEKADIKTPEDKKKHLIIGVSSDRGLCGAIHSSVAKQMKSEAANLAAAGKEVKIIGVGDKIRSILHRTHSDQFLVTFKEVGRRPPTFGDASVIALELLNSGYEFDEGSIIFNRFRSVISYKTEEKPIFSLDTISSAESMSIYDDIDADVLRNYQEYSLANIIYYSLKESTTSEQSARMTAMDNASKNASEMIDKLTLTFNRTRQAVITKELIEIISGAAAL" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 146, + "sequence": "AEAAAAQAPAAGPGQMSFTFASPTQVFFNSANVRQVDVPTQTGAFGILAAHVPTLQVLRPGLVVVHAEDGTTSKYFVSSGSVTVNADSSVQLLAEEAVTLDMLDLGAAKANLEKAQSELLGAADEATRAEIQIRIEANEALVKALE" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 50, + "sequence": "VAYWRQAGLSYIRYSQICAKAVRDALKTEFKANAMKTSGSTIKIVKVKKE" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 66, + "sequence": "GSESGDNVRSSAGAVRDAGGAFGKREQAEEERYFRARAKEQLAALKKHHENEISHHAKEIHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2VYC.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2VYC.json new file mode 100644 index 0000000000000000000000000000000000000000..a11c89546e9be85f52f21f189969f79b5915cd6e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2VYC.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 755, + "sequence": "MKVLIVESEFLHQDTWVGNAVERLADALSQQNVTVIKSTSFDDGFAILSSNEAIDCLMFSYQMEHPDEHQNVRQLIGKLHERQQNVPVFLLGDREKALAAMDRDLLELVDEFAWILEDTADFIAGRAVAAMTRYRQQLLPPLFSALMKYSDIHEYSWAAPGHQGGVGFTKTPAGRFYHDYYGENLFRTDMGIERTSLGSLLDHTGAFGESEKYAARVFGADRSWSVVVGTSGSNRTIMQACMTDNDVVVVDRNCHKSIEQGLMLTGAKPVYMVPSRNRYGIIGPIYPQEMQPETLQKKISESPLTKDKAGQKPSYCVVTNCTYDGVCYNAKEAQDLLEKTSDRLHFDEAWYGYARFNPIYADHYAMRGEPGDHNGPTVFATHSTHKLLNALSQASYIHVREGRGAINFSRFNQAYMMHATTSPLYAICASNDVAVSMMDGNSGLSLTQEVIDEAVDFRQAMARLYKEFTADGSWFFKPWNKEVVTDPQTGKTYDFADAPTKLLTTVQDCWVMHPGESWHGFKDIPDNWSMLDPIKVSILAPGMGEDGELEETGVPAALVTAWLGRHGIVPTRTTDFQIMFLFSMGVTRGKWGTLVNTLCSFKRHYDANTPLAQVMPELVEQYPDTYANMGIHDLGDTMFAWLKENNPGARLNEAYSGLPVAEVTPREAYNAIVDNNVELVSIENLPGRIAANSVIPYPPGIPMLLSGENFGDKNSPQVSYLRSLQSWDHHFPGFEHETEGTEIIDGIYHVMCVKA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2VYR.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2VYR.json new file mode 100644 index 0000000000000000000000000000000000000000..122cadc395056496ae2d42e7c22d619028c0f754 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2VYR.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D" + ], + "start_res": 1, + "end_res": 101, + "sequence": "ACRISPGQINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLATATTDA" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 153, + "sequence": "EVQLLESGGGLVQPGGSLRLSCAASGFTFEEYAMLWVRQAPGKGLEWVSGINARGYTTYYADSVKGRFTISRDNSKNTLYLQMNSLRTEDTAVYYCAKPWYPFMASKGSEFDYWGQGTLVTVSSAAALEIKRASQPELAPEDPEDVEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2WCV.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2WCV.json new file mode 100644 index 0000000000000000000000000000000000000000..dd461dd2995c172188f49456082776bedea159fc --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2WCV.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 140, + "sequence": "MLKTISPLISPELLKVLAEMGHGDEIIFSDAHFPAHSMGPQVIRADGLLVSDLLQAIIPLFELDSYAPPLVMMAAVEGDTLDPEVERRYRNALSLQAPCPDIIRINRFAFYERAQKAFAIVITGERAKYGNILLKKGVTP" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2WYR.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2WYR.json new file mode 100644 index 0000000000000000000000000000000000000000..b5616449bc4005dc04237c2ca8e0778d4dcbc3d6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2WYR.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 332, + "sequence": "MMSMIEKLKKFTQIPGISGYEERIREEIIREIKDFADYKVDAIGNLIVELGEGEERILFMAHMDEIGLLITGITDEGKLRFRKVGGIDDRLLYGRHVNVVTEKGILDGVIGATPPHLSLERDKSVIPWYDLVIDIGAESKEEALELVKPLDFAVFKKHFSVLNGKYVSTRGLDDRFGVVALIEAIKDLVDHELEGKVIFAFTVQEEVGLKGAKFLANHYYPQYAFAIDSFACCSPLTGDVKLGKGPVIRAVDNSAIYSRDLARKVWSIAEKNGIEIQIGVTGGGTDASAFQDRSKTLALSVPIKYLHSEVETLHLNDLEKLVKLIEALAFEL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2X2V.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2X2V.json new file mode 100644 index 0000000000000000000000000000000000000000..8dea478a2098226ef31c926000a9cf4b5355efd7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2X2V.json @@ -0,0 +1,23 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M" + ], + "start_res": 1, + "end_res": 69, + "sequence": "MAFLGAAIAAGLAAVAGAIAVAIIVKATIEGTTRQPELRGTLQTLMFIGVPLAEAVPIIAIVISLLILF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2YMD.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2YMD.json new file mode 100644 index 0000000000000000000000000000000000000000..a1377561948fc722cb8ec666cc1098d667f63c41 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/2YMD.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 212, + "sequence": "QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYWEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYESTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCALTFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3A2C.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3A2C.json new file mode 100644 index 0000000000000000000000000000000000000000..51551190c55af125d492c7be0418145c01aa0faf --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3A2C.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 324, + "sequence": "QQFPQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSHNSLTTPCYTPYYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3BFJ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3BFJ.json new file mode 100644 index 0000000000000000000000000000000000000000..57beb812248a87f29aecbd9c22f85a8c46ea4c96 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3BFJ.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "F", + "J", + "N", + "O", + "P", + "Q" + ], + "start_res": 1, + "end_res": 387, + "sequence": "MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQAREYMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKETDFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3BJQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3BJQ.json new file mode 100644 index 0000000000000000000000000000000000000000..95f1b9e87f62bf4efc523267a99b4b88ec4715c4 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3BJQ.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 316, + "sequence": "GMSQMSPGQARVVDPILSTHARGYRQSTLIGKKLFPVAPVAQYGGKILTFGKEAFRLYNTKRAPGANTKRIDFGYEGDPYSIVPSALEAKVPRELMRDASQVPGIDLGARSVNTVLRIMALAHEHECAQIALDPAKYNADHKVKLVGSARWTSPDSDPTKDVETAKEAIADSIGMEPNRLMLSRKALSACKYHPKLIERVKYTRAESITIDMLKALWEVEEIVVGTARVATGANDSFGDVWGPDVWLGYVSDNPDPSVEEPSFGYTYQIEGHPLVEVPYWDNNAKSWIYGVSDDNTPALSGMLAGYLIEDAGLPAA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3DTD.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3DTD.json new file mode 100644 index 0000000000000000000000000000000000000000..46be875bdc93de979db9d5fbe9d5b5f8e0c2178c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3DTD.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 175, + "sequence": "MSLSNSKSTTTKDTVATLPNGASSLTETYGLWSINCGIQEGKKVCFMHRQEVNDQNRVVVAMSVVLNADGVVSGNLTVPFGILVSKPVRLQVDEGKAVIETGIRTCVPAGCIVPIVFDKNYVAALRAGKHLKLAMTIAAPGEPPLNDLFVQLNGFSNALNRLIALQKEGHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3FP9.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3FP9.json new file mode 100644 index 0000000000000000000000000000000000000000..f348bf68abb80e9de011c83507b8f785f526c8a0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3FP9.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 153, + "sequence": "MPSGYGVLLATHDDDTVDVFTSGRKMRLTCSPNIDAASLKKGQTVRLNEALTVVEAGTFEAVGEISTLREILADGHRALVVGHADEERVVWLADPLIAEDLPDGLPEALNDDTRPRKLRPGDSLLVDTKAGYAFERIPKAEVEDLVLEELVPR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3HHW.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3HHW.json new file mode 100644 index 0000000000000000000000000000000000000000..234155631c28a3599e18afddbb04fafa7e174b2e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3HHW.json @@ -0,0 +1,38 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 87, + "sequence": "GSHMVMNTHPYQSEAVSDVWSLSKTSMTFQPKKASLQPLTISLDELFSSRGEFISVGGNGRMSHKEAILLGLRYKKLYNQARVKYSL" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T" + ], + "start_res": 1, + "end_res": 421, + "sequence": "SVTVKRIIDNTVIVPKLPANEDPVEYPADYFRKSKEIPLYINTTKSLSDLRGYVYQGLKSGNVSIIHVNSYLYGALKDIRGKLDKDWSSFGINIGKAGDTIGIFDLVSLKALDGVLPDGVSDASRTSADDKWLPLYLLGLYRVGRTQMPEYRKKLMDGLTNQCKMINEQFEPLVPEGRDIFDVWGNDSNYTKIVAAVDMFFHMFKKHECASFRYGTIVSRFKDCAALATFGHLCKITGMSTEDVTTWILNREVADEMVQMMLPGQEIDKADSYMPYLIDFGLSSKSPYWSVKNPAFHFWGQLTALLLRSTRARNARQPDDIEYTSLTTAGLLYAYAVGSSADLAQQFCVGDNKYTPDDSTGGLTTNAPPQGRDVVEWLGWFEDQNRKPTPDMMQYAKRAVMSLQGLREKTIGKYAKSEFDK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3JVO.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3JVO.json new file mode 100644 index 0000000000000000000000000000000000000000..4c8779706709c7dfae827c2e53ce18b7fc62d192 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3JVO.json @@ -0,0 +1,23 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M" + ], + "start_res": 1, + "end_res": 108, + "sequence": "MAIDVLDVISLSLFKQQIEFEEDDRDELITLYAQAAFDYCMRWCDEPAWKVAADIPAAVKGAVLLVFADMFEHRTAQSEVQLYENAAAERMMFIHRNWRGKAESEEGS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3K6C.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3K6C.json new file mode 100644 index 0000000000000000000000000000000000000000..f37e1f472c6c5022d689b00d78be6cef480155e2 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3K6C.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 95, + "sequence": "MANDGYFEPTQELSDETRDMHRAIISLREELEAVDLYNQRVNACKDKELKAILAHNRDEEKEHAAMLLEWIRRCDPAFDKELKDYLFTNKPIAHE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3KIF.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3KIF.json new file mode 100644 index 0000000000000000000000000000000000000000..e5789e0848fce9c2a22882790e28d7164d1ab3f7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3KIF.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 106, + "sequence": "MEKGTPPTHDSDNWMGRAKEIGNGGWDQFQFLFFDPNGYLYAVSNDKLYKASPPQSDTDNWIARATEIGSGGWSGFKFLFFHPNGYLYAVRGQRFYKALPPVSNQD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3LAY.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3LAY.json new file mode 100644 index 0000000000000000000000000000000000000000..e00de78d0d6c02f2a5c1064dd644e66f99161345 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3LAY.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 175, + "sequence": "MHHHHHHSSGVDLGTENLYFQSNAMKRNNKSAIALIALSLLALSSGAAFAGHHWGNNDGMWQQGGSPLTTEQQATAQKIYDDYYTQTSALRQQLISKRYEYNALLTASSPDTAKINAVAKEMESLGQKLDEQRVKRDVAMAQAGIPRGAGMGYGGCGGYGGGYHRGGGHMGMGNW" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3M0W.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3M0W.json new file mode 100644 index 0000000000000000000000000000000000000000..2b34f1d934928b0ec5daa1e17b96069fb42b1a11 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3M0W.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 100, + "sequence": "ACPLEKALDVMVSTFHKYSGKEGDKFKLNKSELKELLTRELPSFLGKRTDEAAFQKLMSNLDSNRDNEVDFQEYCVFLSCIAMMCNEFFEGFPDKQPRKK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3M1A.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3M1A.json new file mode 100644 index 0000000000000000000000000000000000000000..dfe684916f513c1a5bfd872326d3bf9d889b1d9d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3M1A.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 281, + "sequence": "MSESAKVWLVTGASSGFGRAIAEAAVAAGDTVIGTARRTEALDDLVAAYPDRAEAISLDVTDGERIDVVAADVLARYGRVDVLVNNAGRTQVGAFEETTERELRDLFELHVFGPARLTRALLPQMRERGSGSVVNISSFGGQLSFAGFSAYSATKAALEQLSEGLADEVAPFGIKVLIVEPGAFRTNLFGKGAAYFSEENPAYAEKVGPTRQLVQGSDGSQPGDPAKAAAAIRLALDTEKTPLRLALGGDAVDFLTGHLDSVRAELTEWEKVSRGTDFDTE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3MQ7.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3MQ7.json new file mode 100644 index 0000000000000000000000000000000000000000..381492e59a6e989bbd0e83ba7001b7377f0e6ae7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3MQ7.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 121, + "sequence": "AGFSMDKANSEAARDGLRAVMEARNVTHLLQQELTEAQKGFQDVEAQAATANHTVMALMASLDAEKAQGQKKVEELEGEITTLNHKLQDASAEVERLRRENQVLSVRIADKKYYPSSQDSS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3N99.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3N99.json new file mode 100644 index 0000000000000000000000000000000000000000..5c6ed3358865a955410858b5561f62ef26911a47 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3N99.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 290, + "sequence": "HHHHHHGHMRTNKDRLVRISVVGEIAPAKMRSPYSVTTEGTVRVIPVLGGITYNVKVGDSAYGWAGDHVEPGVSVMARRKEEEIPLMTLSCIGNEVIVMSGDAKGSRGFVTGKHGGVNHVLVHFEEEVLGKLMVGDKILIKAWGQGLKLLDHPDVKVMNIDPDLFEKLGIQEKNGKIHVPVVAKIPAHMMGSGIGASSSASTDYDIMASNPEDLGVADLKLGDIVAIQDHDNSYGVGKYRKGAVSIGVVVHSACVSAGHGPGVVVIMTGDESKILPEEVERANISDYLVR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3OJ5.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3OJ5.json new file mode 100644 index 0000000000000000000000000000000000000000..177c0e959d2b235408d8922e58cf648695b2aa59 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3OJ5.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 189, + "sequence": "MTEYEGPKTKFHALMQEQIHNEFTAAQQYVAIAVYFDSEDLPQLAKHFYSQAVEERNHAMMLVQHLLDRDLRVEIPGVDTVRNQFDRPREALALALDQERTVTDQVGRLTAVARDEGDFLGEQFMQWFLQEQIEEVALMATLVRVADRAGANLFELENFVAREVDVAPAASGAPHAAGGRLGSHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ONR.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ONR.json new file mode 100644 index 0000000000000000000000000000000000000000..f76235cc66c60cca4fe55759d0e5c97b4dddafd0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ONR.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 72, + "sequence": "MVSVYKVIDIIGTSPTSWEQAAAEAVQRARDSVDDIRVARVIEQDMAVDSAGKITYRIKLEVSFKMRPSQPL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3OOQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3OOQ.json new file mode 100644 index 0000000000000000000000000000000000000000..620caf564b20c222ac09fa6eb50f23fbd817bbc9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3OOQ.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 396, + "sequence": "MSLSVKILFKNATVFPITSRPFKGDVLVSNGKVEKVGENIEDPDAEIVDLTGKFLFPGFVDAHSHIGLFEEGVGYYYSDGNEATDPVTPHVKALDGFNPQDPAIERALAGGVTSVMIVPGSANPVGGQGSVIKFRSIIVEECIVKDPAGLKMAFGENPKRVYGERKQTPSTRMGTAGVIRDYFTKVKNYMKKKELAQKEGKEFTETDLKMEVGEMVLRKKIPARMHAHRADDILTAIRIAEEFGFNLVIEHGTEAYKISKVLAEKKIPVVVGPLLTFRTKLELKDLTMETIAKLLKDGVLIALMCDHPVIPLEFATVQAATAMRYGAKEEDLLKILTVNPAKILGLEDRIGSIEPGKDADLVVWSGHPFDMKSVVERVYIDGVEVFRREGHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3R90.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3R90.json new file mode 100644 index 0000000000000000000000000000000000000000..730ad48645d5867bcadaf6be8b067b1eb35610e6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3R90.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 188, + "sequence": "MFKKFDEKENVSNCIQLKTSVIKGIKNQLIEQFPGIEPWLNQIMPKKDPVKIVRCHEHIEILTVNGELLFFRQREGPFYPTLRLLHKYPFILPHQQVDKGAIKFVLSGANIMCPGLTSPGAKLYPAAVDTIVAIMAAGAAHALCVGVMKMSAEDIEKVNKGIGIENIHYLNDGLWHMKTYKAHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3TOS.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3TOS.json new file mode 100644 index 0000000000000000000000000000000000000000..5d3afe16bc1c243e6839a9e2661a7f5d052653ad --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3TOS.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 257, + "sequence": "SDSGDGQDLRAFVHDSPEETETTQRLTKLLTNSPIPTEELVNNLPLFLRRHQMTDLLSMDALYRQVLDVPGVIMEFGVRFGRHLGTFAALRGVYEPYNPLRRIVGFDTFTGFPDVNDVDRVGPTAYQGRFAVPGGYPAYLKEVLDAHECSDFFGHVTQRSVLVEGDVRETVPRYLAENPQTVIALAYFDLDLYEPTKAVLEAIRPYLTKGSIVAFDELDNPKWPGENIAMRKVLGLDHAPLRLLPGRPAPAYLRWGD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3TXQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3TXQ.json new file mode 100644 index 0000000000000000000000000000000000000000..19a8a6c4c36c7e5fb43804d9132cf1c3cf136c0f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3TXQ.json @@ -0,0 +1,21 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 87, + "sequence": "VYAPLVLRDPVSNPNNRKIDQDDDYELVRRNMHYQSQMLLDMAKIALENAKNADSPRHVEVFAQLMGQMTTTNKEMLKMHKEMKDLA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3U6X.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3U6X.json new file mode 100644 index 0000000000000000000000000000000000000000..752ece9468bd41c1f131b4a10f51f444dd706c43 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3U6X.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I" + ], + "start_res": 1, + "end_res": 164, + "sequence": "MASIKKVYRGMKNGAETINDDLEAINSELTSGGNVVHKTGDETIAGKKTFTGNVEVNGSLTLPTKSWSGELGGGIILSLRKKGTTVEYSIGGEISSSILANSNLVNRSVPNEFCPRNRCSLVGHMVGGWNAFHIDIPSSGVCQWFGPTASSGTPRGTGTYPIDH" + }, + "S0": { + "name": "S0", + "chain_names": [ + "X", + "Y", + "Z" + ], + "start_res": 1, + "end_res": 105, + "sequence": "GFKFVLEHDSEYQPEVKVTSYKNAIGTETDGFDSGPVFGGGTIYNVPVSLSYDRQKVYVEMPKSYTLAGDIILIDDGTLLVIKETQVLCFKMSDAKITKGYVFVA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3VG8.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3VG8.json new file mode 100644 index 0000000000000000000000000000000000000000..7c3d85424b185cb95e4c96a3b8bb8995c05895cd --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3VG8.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T" + ], + "start_res": 1, + "end_res": 116, + "sequence": "MNVSEALKGALPNFIPGLGTLYVDPSTLPEGPFLAYDRAGNLVKVVFMVPLKKLNESHKYVDIGTKTLRALGITRIDHVNMIPSGPHPGVSEPHYHIELVLVSVDQERKVLEGEPY" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZIA.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZIA.json new file mode 100644 index 0000000000000000000000000000000000000000..ff86d818ada6615352bbe0006f2edddff1e39dd9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZIA.json @@ -0,0 +1,60 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "K", + "L", + "M" + ], + "start_res": 1, + "end_res": 510, + "sequence": "ASTKAQPTEVSSILEERIKGVSDEANLNETGRVLAVGDGIARVFGLNNIQAEELVEFSSGVKGMALNLEPGQVGIVLFGSDRLVKEGELVKRTGNIVDVPVGPGLLGRVVDALGNPIDGKGPIDAAGRSRAQVKAPGILPRRSVHEPVQTGLKAVDALVPIGRGQRELIIGDRQTGKTAVALDTILNQKRWNNGSDESKKLYCVYVAVGQKRSTVAQLVQTLEQHDAMKYSIIVAATASEAAPLQYLAPFTAASIGEWFRDNGKHALIVYDDLSKQAVAYRQLSLLLRRPPGREAYPGDVFYLHSRLLERAAKLSEKEGSGSLTALPVIETQGGDVSAYIPTNVISITDGQIFLEAELFYKGIRPAINVGLSVSRVGSAAQVKALKQVAGSLKLFLAQYREVAAFAQFGSDLDASTKQTLVRGERLTQLLKQNQYSPLATEEQVPLIYAGVNGHLDGIELSRIGEFESSFLSYLKSNHNELLTEIREKGELSKELLASLKSATESFVATF" + }, + "D0": { + "name": "D0", + "chain_names": [ + "N", + "O", + "P" + ], + "start_res": 1, + "end_res": 478, + "sequence": "ASAAQSTPITGKVTAVIGAIVDVHFEQSELPAILNALEIKTPQGKLVLEVAQHLGENTVRTIAMDGTEGLVRGEKVLDTGGPISVPVGRETLGRIINVIGEPIDERGPIKSKLRKPIHADPPSFAEQSTSAEILETGIKVVDLLAPYARGGKIGLFGGAGVGKTVFIQELINNIAKAHGGFSVFTGVGERTREGNDLYREMKETGVINLEGESKVALVFGQMNEPPGARARVALTGLTIAEYFRDEEGQDVLLFIDNIFRFTQAGSEVSALLGRIPSAVGYQPTLATDMGLLQERITTTKKGSVTSVQAVYVPADDLTDPAPATTFAHLDATTVLSRGISELGIYPAVDPLDSKSRLLDAAVVGQEHYDVASKVQETLQTYKSLQDIIAILGMDELSEQDKLTVERARKIQRFLSQPFAVAEVFTGIPGKLVRLKDTVASFKAVLEGKYDNIPEHAFYMVGGIEDVVAKAEKLAAEAN" + }, + "G0": { + "name": "G0", + "chain_names": [ + "Q" + ], + "start_res": 1, + "end_res": 278, + "sequence": "ATLKEVEMRLKSIKNIEKITKTMKIVASTRLSKAEKAKISAKKMDEAEQLFYKNAETKNLDVEATETGAPKELIVAITSDKGLCGSIHSQLAKAVRRHLNDQPNADIVTIGDKIKMQLLRTHPNNIKLSINGIGKDAPTFQESALIADKLLSVMKAGTYPKISIFYNDPVSSLSFEPSEKPIFNAKTIEQSPSFGKFEIDTDANVPRDLFEYTLANQMLTAMAQGYAAEISARRNAMDNASKNAGDMINRYSILYNRTRQAVITNELVDIITGASSLG" + }, + "H0": { + "name": "H0", + "chain_names": [ + "R" + ], + "start_res": 1, + "end_res": 138, + "sequence": "AEAAAASSGLKLQFALPHETLYSGSEVTQVNLPAKSGRIGVLANHVPTVEQLLPGVVEVMEGSNSKKFFISGGFATVQPDSQLCVTAIEAFPLESFSQENIKNLLAEAKKNVSSSDAREAAEAAIQVEVLENLQSVLK" + }, + "I0": { + "name": "I0", + "chain_names": [ + "S" + ], + "start_res": 1, + "end_res": 61, + "sequence": "SAWRKAGISYAAYLNVAAQAIRSSLKTELQTASVLNRSQTDAFYTQYKNGTAASEPTPITK" + }, + "J0": { + "name": "J0", + "chain_names": [ + "T" + ], + "start_res": 1, + "end_res": 63, + "sequence": "SEGSTGTPRGSGSEDSFVKRARATEDFFVRQREKEQLRHLKEQLEKQRKKIDSLENKIDSMTK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZK1.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZK1.json new file mode 100644 index 0000000000000000000000000000000000000000..fb754b9b9dc1087449bbf76ba71925c303e20130 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZK1.json @@ -0,0 +1,21 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 89, + "sequence": "MDLLTAKTIVLGCSAVGAGLAMIAGLGPGIGEGYAAGKAVESVARQPEARGSIISTMILGQAVAESTGIYSLVIALILLYANPFLSKLG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZNU.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZNU.json new file mode 100644 index 0000000000000000000000000000000000000000..1828dd92419b209d35907c49e64646c578de03a5 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZNU.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 94, + "sequence": "MLYLVRMTVNLPRNLDPREEERLKASEKARSRTLQEQGQWRYLWRTTGKYGNISVFDVNSHDELHEILWSLPFFPYLTIDVEPLSHHPARVGKD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZQM.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZQM.json new file mode 100644 index 0000000000000000000000000000000000000000..9a366fb65a05f758728bda5f1bedcd74ccc780b1 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/3ZQM.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 72, + "sequence": "GSHMARIDARLKEINEKKILQANEVLEHLTRIALGQEKEQVLMGIGKGAETKTHVEVSAKDRIKALELLGKA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4BHU.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4BHU.json new file mode 100644 index 0000000000000000000000000000000000000000..28dc4a8d05af1055ec99adb5d3f500eb73bb3a81 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4BHU.json @@ -0,0 +1,28 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "J" + ], + "start_res": 1, + "end_res": 130, + "sequence": "GPLGSASLFATITGASKTEWSFSDIELTYRPNTLLSLGVMEFTLPSGFTANTKDTMNGNALRTTQILNNGKTVRVPLALDLLGAGEFKLKLNNKTLPAAGTYTFRAENKSLSIGNKFYAEASIDVAKRST" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 130, + "sequence": "GPLGSASLFATITGASKTEWSFSDIELTYRPDTLLSLGVMEFTLPSGFTANTKDTMNGNALRTTQILNNGKTVRVPLALDLLGAGEFKLKLNNKTLPAAGTYTFRAENKSLSIGNKFYAEASIDVAKRST" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4C2M.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4C2M.json new file mode 100644 index 0000000000000000000000000000000000000000..40094a2562ef1529c8852e7058b36823fa4c4c6c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4C2M.json @@ -0,0 +1,129 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 1664, + "sequence": "MDISKPVGSEITSVDFGILTAKEIRNLSAKQITNPTVLDNLGHPVSGGLYDLALGAFLRNLCSTCGLDEKFCPGHQGHIELPVPCYNPLFFNQLYIYLRASCLFCHHFRLKSVEVHRYACKLRLLQYGLIDESYKLDEITLGSLNSSMYTDDEAIEDNEDEMDGEGSKQSKDISSTLLNELKSKRSEYVDMAIAKALSDGRTTERGSFTATVNDERKKLVHEFHKKLLSRGKCDNCGMFSPKFRKDGFTKIFETALNEKQITNNRVKGFIRQDMIKKQKQAKKLDGSNEASANDEESFDVGRNPTTRPKTGSTYILSTEVKNILDTVFRKEQCVLQYVFHSRPNLSRKLVKADSFFMDVLVVPPTRFRLPSKLGEEVHENSQNQLLSKVLTTSLLIRDLNDDLSKLQKDKVSLEDRRVIFSRLMNAFVTIQNDVNAFIDSTKAQGRTSGKVPIPGVKQALEKKEGLFRKHMMGKRVNYAARSVISPDPNIETNEIGVPPVFAVKLTYPEPVTAYNIAELRQAVINGPDKWPGATQIQNEDGSLVSLIGMSVEQRKALANQLLTPSSNVSTHTLNKKVYRHIKNRDVVLMNRQPTLHKASMMGHKVRVLPNEKTLRLHYANTGAYNADFDGDEMNMHFPQNENARAEALNLANTDSQYLTPTSGSPVRGLIQDHISAGVWLTSKDSFFTREQYQQYIYGCIRPEDGHTTRSKIVTLPPTIFKPYPLWTGKQIITTVLLNVTPPDMPGINLISKNKIKNEYWGKGSLENEVLFKDGALLCGILDKSQYGASKYGIVHSLHEVYGPEVAAKVLSVLGRLFTNYITATAFTCGMDDLRLTAEGNKWRTDILKTSVDTGREAAAEVTNLDKDTPADDPELLKRLQEILRDNNKSGILDAVTSSKVNAITSQVVSKCVPDGTMKKFPCNSMQAMALSGAKGSNVNVSQIMCLLGQQALEGRRVPVMVSGKTLPSFKPYETDAMAGGYVKGRFYSGIKPQEYYFHCMAGREGLIDTAVKTSRSGYLQRCLTKQLEGVHVSYDNSIRDADGTLVQFMYGGDAIDITKESHMTQFEFCLDNYYALLKKYNPSALIEHLDVESALKYSKKTLKYRKKHSKEPHYKQSVKYDPVLAKYNPAKYLGSVSENFQDKLESFLDKNSKLFKSSDGVNEKKFRALMQLKYMRSLINPGEAVGIIASQSVGEPSTQMTLNTFHFAGHGAANVTLGIPRLREIVMTASAAIKTPQMTLPIWNDVSDEQADTFCKSISKVLLSEVIDKVIVTETTGTSNTAGGNAARSYVIHMRFFDNNEYSEEYDVSKEELQNVISNQFIHLLEAAIVKEIKKQKRTTGPDIGVAVPRLQTDVANSSSNSKRLEEDNDEEQSHKKTKQAVSYDEPDEDEIETMREAEKSSDEEGIDSDKESDSDSEDEDVDMNEQINKSIVEANNNMNKVQRDRQSAIISHHRFITKYNFDDESGKWCEFKLELAADTEKLLMVNIVEEICRKSIIRQIPHIDRCVHPEPENGKRVLVTEGVNFQAMWDQEAFIDVDGITSNDVAAVLKTYGVEAARNTIVNEINNVFSRYAISVSFRHLDLIADMMTRQGTYLAFNRQGMETSTSSFMKMSYETTCQFLTKAVLDNEREQLDSPSARIVVGKLNNVGTGSFDVLAKVPNAA" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B" + ], + "start_res": 1, + "end_res": 1203, + "sequence": "MSKVIKPPGQARTADFRTLERESRFINPPKDKSAFPLLQEAVQPHIGSFNALTEGPDGGLLNLGVKDIGEKVIFDGKPLNSEDEISNSGYLGNKLSVSVEQVSIAKPMSNDGVSSAVERKVYPSESRQRLTSYRGKLLLKLKWSVNNGEENLFEVRDCGGLPVMLQSNRCHLNKMSPYELVQHKEESDEIGGYFIVNGIEKLIRMLIVQRRNHPMAIIRPSFANRGASYSHYGIQIRSVRPDQTSQTNVLHYLNDGQVTFRFSWRKNEYLVPVVMILKALCHTSDREIFDGIIGNDVKDSFLTDRLELLLRGFKKRYPHLQNRTQVLQYLGDKFRVVFQASPDQSDLEVGQEVLDRIVLVHLGKDGSQDKFRMLLFMIRKLYSLVAGECSPDNPDATQHQEVLLGGFLYGMILKEKIDEYLQNIIAQVRMDINRGMAINFKDKRYMSRVLMRVNENIGSKMQYFLSTGNLVSQSGLDLQQVSGYTVVAEKINFYRFISHFRMVHRGSFFAQLKTTTVRKLLPESWGFLCPVHTPDGSPCGLLNHFAHKCRISTQQSDVSRIPSILYSLGVAPASHTFAAGPSLCCVQIDGKIIGWVSHEQGKIIADTLRYWKVEGKTPGLPIDLEIGYVPPSTRGQYPGLYLFGGHSRMLRPVRYLPLDKEDIVGPFEQVYMNIAVTPQEIQNNVHTHVEFTPTNILSILANLTPFSDFNQSPRNMYQCQMGKQTMGTPGVALCHRSDNKLYRLQTGQTPIVKANLYDDYGMDNFPNGFNAVVAVISYTGYDMDDAMIINKSADERGFGYGTMYKTEKVDLALNRNRGDPITQHFGFGNDEWPKEWLEKLDEDGLPYIGTYVEEGDPICAYFDDTLNKTKIKTYHSSEPAYIEEVNLIGDESNKFQELQTVSIKYRIRRTPQIGDKFSSRHGQKGVCSRKWPTIDMPFSETGIQPDIIINPHAFPSRMTIGMFVESLAGKAGALHGIAQDSTPWIFNEDDTPADYFGEQLAKAGYNYHGNEPMYSGATGEELRADIYVGVVYYQRLRHMVNDKFQVRSTGPVNSLTMQPVKGRKRHGGIRVGEMERDALIGHGTSFLLQDRLLNSSDYTQASVCRECGSILTTQQSVPRIGSISTVCCRRCSMRFEDAKKLLTKSEDGEKIFIDDSQIWEDGQGNKFVGGNETTTVAIPFVLKYLDSELSAMGIRLRYNVEPK" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 335, + "sequence": "MSNIVGIEYNRVTNTTSTDFPGFSKDAENEWNVEKFKKDFEVNISSLDAREANFDLINIDTSIANAFRRIMISEVPSVAAEYVYFFNNTSVIQDEVLAHRIGLVPLKVDPDMLTWVDSNLPDDEKFTDENTIVLSLNVKCTRNPDAPKGSTDPKELYNNAHVYARDLKFEPQGRQSTTFADCPVVPADPDILLAKLRPGQEISLKAHCILGIGGDHAKFSPVSTASYRLLPQINILQPIKGESARRFQKCFPPGVIGIDEGSDEAYVKDARKDTVSREVLRYEEFADKVKLGRVRNHFIFNVESAGAMTPEEIFFKSVRILKNKAEYLKNCPITQ" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D" + ], + "start_res": 1, + "end_res": 137, + "sequence": "MMKGSRRTGNNTATTLNTPVVIHATQLPQHVSTDEVLQFLESFIDEKENIIDSTTMNTISGNAADADAAAVANTSLNIDTNLSSSISQLKRIQRDFKGLPPAQDFSAAPIQVSTTEKKETSIGVSATGGKKTTFADE" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 215, + "sequence": "MDQENERNISRLWRAFRTVKEMVKDRGYFITQEEVELPLEDFKAKYCDSMGRPQRKMMSFQANPTEESISKFPDMGSLWVEFCDEPSVGVKTMKTFVIHIQEKNFQTGIFVYQNNITPSAMKLVPSIPPATIETFNEAALVVNITHHELVPKHIRLSSDEKRELLKRYRLKESQLPRIQRADPVALYLGLKRGEVVKIIRKSETSGRYASYRICM" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 155, + "sequence": "MSDYEEAFNDGNENFEDFDVEHFSDEETYEEKPQFKDGETTDANGKTIVTGGNGPEDFQQHEQIRRKTLKEKAIPKDQRATTPYMTKYERARILGTRALQISMNAPVFVDLEGETDPLRIAMKELAEKKIPLVIRRYLPDGSFEDWSVEELIVDL" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "O" + ], + "start_res": 1, + "end_res": 326, + "sequence": "MSQVKRANENRETARFIKKHKKQVTNPIDEKNGTSNCIVRVPIALYVSLAPMYLENPLQGVMKQHLNPLVMKYNNKVGGVVLGYEGLKILDADPLSKEDTSEKLIKITPDTPFGFTWCHVNLYVWQPQVGDVLEGYIFIQSASHIGLLIHDAFNASIKKNNIPVDWTFVHNDVEEDADVINTDENNGNNNNEDNKDSNGGSNSLGKFSFGNRSLGHWVDSNGEPIDGKLRFTVRNVHTTGRVVSVDGTLISDADEEGNGYNSSRSQAESLPIVSNKKIVFDDEVSIENKESHKELDLPEVKEDNGSEIVYEENTSESNDGESSDSD" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 146, + "sequence": "MSNTLFDDIFQVSEVDPGRYNKVCRIEAASTTQDQCKLTLDINVELFPVAAQDSLTVTIASSLNLEDTPANDSSATRSWRPPQAGDRSLADDYDYVMYGTAYKFEEVSKDLIAVYYSFGGLLMRLEGNYRNLNNLKQENAYLLIRR" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 125, + "sequence": "MSVVGSLIFCLDCGDLLENPNAVLGSNVECSQCKAIYPKSQFSNLKVVTTTADDAFPSSLRAKKSVVKTSLKKNELKDGATIKEKCPQCGNEEMNYHTLQLRSADEGATVFYTCTSCGYKFRTNN" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 70, + "sequence": "MIVPVRCFSCGKVVGDKWESYLNLLQEDELDEGTALSRLGLKRYCCRRMILTHVDLIEKFLRYNPLEKRD" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 142, + "sequence": "MTEDIEQKKTATEVTPQEPKHIQEEEEQDVDMTGDEEQEEEPDREKIKLLTQATSEDGTSASFQIVEEDHTLGNALRYVIMKNPDVEFCGYSIPHPSENLLNIRIQTYGETTAVDALQKGLKDLMDLCDVVESKFTEKIKSM" + }, + "L0": { + "name": "L0", + "chain_names": [ + "L" + ], + "start_res": 1, + "end_res": 70, + "sequence": "MSREGFQIPTNLDAAAAGTSQARTATLKYICAECSSKLSLSRTDAVRCKDCGHRILLKARTKRLVQFEAR" + }, + "M0": { + "name": "M0", + "chain_names": [ + "M" + ], + "start_res": 1, + "end_res": 415, + "sequence": "MSVKRSVSEIEIESVQDQPSVAVGSFFKGFRAPSDTTFDLYKKKKSEKDEFVLHGENERLEYEGYTDSSSQASNQYVVGLFNPEKKSIQLYKAPVLVSKVVSKSSKNLRGPKIKSKSDTRPSALRNALGEAFGTKKAKKAIADLERNRIDSDKLTDSAIDIVDSVRTASKDLPTRAQLDEITSNDRPTPLANIDATDVEQIYPIESIIPKKELQFIRVSSILKEADKEKKLELFPYQNNSKYVAKKLDSLTQPSQMTKLQLLYYLSLLLGVYENRRVNNKTKLLERLNSPPEILVDGILSRFTVIKPGQFGRSKDRSYFIDPQNEDKILCYILAIIMHLDNFIVEITPLAHELNLKPSKVVSLFRVLGAIVKGATVAQAEAFGIPKSTAASYKIATMKVPFKLPEMTRRGRGPRR" + }, + "N0": { + "name": "N0", + "chain_names": [ + "N" + ], + "start_res": 1, + "end_res": 233, + "sequence": "MSKLSKDYVSDSDSDDEVISNEFSIPDGFKKCKHLKNFPLNGDNKKKAKQQQVWLIKFPSNVDISKLKSLPVDFESSTTMTIDKHDYKIMDDTDIESSLTQDNLSNMTLLVPSESKESLKIASTAKDNAPLQFDKVFSVSETAKIPAIDYSKVRVPRKDVPKVEGLKLEHFATGYDAEDFHVAEEVKENKKEPKKRSHHDDEEESSEKKKKKKEKREKREKKDKKDKKKKHRD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4EJ0.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4EJ0.json new file mode 100644 index 0000000000000000000000000000000000000000..a0713b1bfa30a91f4c8ab8548745b5f2223be2e7 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4EJ0.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 342, + "sequence": "MHHHHHHGGGGGMTLIVTGAAGFIGANLVKALNERGETRIIAVDNLTRADKFKNLVDCEIDDYLDKTEFVERFARGDFGKVRAVFHEGACSDTMETDGRYMMDNNFRYSRAVLDACLAQGAQFLYASSAAIYGGSSRFVEEREVEAPLNVYGYSKFLFDQVIRRVMPGAKSQIAGFRYFNVYGPRESHKGRMASVAFHNFNQFRAEGKVKLFGEYSGYGPGEQTRDFVSVEDVAKVNLYFFDHPEKSGIFNLGTGRAQPFNDIAATVVNTLRALEGQPALTLAEQVEQGLVEYVPFPDALRGKYQCFTQADQTKLRAAGYDAPFLTVQEGVDRYVRWLFGQL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4F4S.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4F4S.json new file mode 100644 index 0000000000000000000000000000000000000000..13e8ec06cc4bf7daac477d97ac838717b0e01709 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4F4S.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 76, + "sequence": "MQLVLAAKYIGAGISTIGLLGAGIGIAIVFAALINGVSRNPSIKDTVFPMAILGFALSEATGLFCLMVSFLLLFGV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4IC1.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4IC1.json new file mode 100644 index 0000000000000000000000000000000000000000..2bb0ac4d32f7f74ce23e8f5c388bbeaa12900ee9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4IC1.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "F", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 206, + "sequence": "YFQGMITEFLLKKKLEEHLSHVKEENTIYVTDLVRCPRRVRYESEYKELAISQVYAPSAILGDILHLGLESVLKGNFNAETEVETLREINVGGKVYKIKGRADAIIRNDNGKSIVIEIKTSRSDKGLPLIHHKMQLQIYLWLFSAEKGILVYITPDRIAEYEINEPLDEATIVRLAEDTIMLQNSPRFNWECKYCIFSVICPAKLT" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4JPN.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4JPN.json new file mode 100644 index 0000000000000000000000000000000000000000..6d722976b063faca2613283fed618653383f54f1 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4JPN.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 79, + "sequence": "MVDAGFENQKELTKMQLDNQKEIAEMQNETQKEIAGIQSATSRQNTKDQVYAQNEMLAYQQKESTARVASIMENTNLSK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4K2J.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4K2J.json new file mode 100644 index 0000000000000000000000000000000000000000..e2dbbff7b913f4d0679e72cf31d7c23aa3819cca --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4K2J.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 140, + "sequence": "SHPRYQQPPVPYRQIDDCPAKARPQHIFYRRFLGKDGRRDPKCQWKFAVIFWGNDPYGLKKLSQAFQFGGVKAGPVSCLPHPGPDQSPITYCVYVYCQNKDTSKKVQMARLAWEASHPLAGNLQSSIVKFKKPLPLTQPG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RAP.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RAP.json new file mode 100644 index 0000000000000000000000000000000000000000..5b8657889c3ccd65084f130d05cafc57549b151c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RAP.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 406, + "sequence": "MSTLKNTFFITPPDTPTQAGPENIFYDFNDGARVLLPEGKWHVRLLDADSENILFCCDVDKGWVTSSKKYFVRFRIQVFRQGAATPLLDETLKLKDRPVLISFPTGTLGDLLGWFPYAERFQSLHKCRLECTMSQDIIDLLAPQYPQIQFSTPDKPRTVAPYATYRVGLYFGGDTNNQPVDFRKVGFHRSAGYILGVDPREAPVRLDLSAPRVIAAPYVCIATQSTCQAKYWNNGTGWSEVIAHLKSLGYRVMCIDRDAHYGQGFVWNHIPWGAEDFTGKLPLQERVNLLRHASFFIGLPSGLSWLAWATRIPVVLISGFSLPNSEFYTPWRVFNSHGCYGCWDDTSLNFDHHDFLWCPRHKNTDRQFECTRLITGAQVNGVINKLHRSLTEQGVEATLAAGVSNE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RDQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RDQ.json new file mode 100644 index 0000000000000000000000000000000000000000..b0140602dc08ce31a64c3182f8410ca63d180dda --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RDQ.json @@ -0,0 +1,41 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E" + ], + "start_res": 1, + "end_res": 409, + "sequence": "TVTYTNRVADARLGTFSQLLLQWKGSIYKLLYSEFLIFISLYFAISLVYRLILSESQRLMFEKLALYCNSYAELIPVSFVLGFYVSLVVSRWWAQYESIPWPDRIMNLVSCNVDGEDEYGRLLRRTLMRYSNLCSVLILRSVSTAVYKRFPSMEHVVRAGLMTPEEHKKFESLNSPHNKFWIPCVWFSNLAVKARNEGRIRDSVLLQGILNELNTLRSQCGRLYGYDWISIPLVYTQVVTVAVYSFFLACLIGRQFLDPEKAYPGHELDLFVPVFTFLQFFFYAGWLKVAEQLINPFGEDDDDFETNWLIDRNLQVSLMAVDEMHQDLPILEKDLYWNEPDPQPPYTAATAEYKRPSFLGSTFDISMQKEEMEFQPLEQIKENEEANHSTPLLGHLGRLLGVQSEGEEF" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "H", + "J", + "L", + "N" + ], + "start_res": 1, + "end_res": 212, + "sequence": "DIQMTQSPASLSASVGETVTITCRASENIYSYLTWYQQKQGKSPQLLVYNAKTLTEGVPSRFSGSGSGTQFSLKINSLQPEDFGGYFCQHHYGTPPTFGGGTKLEVKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRN" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "I", + "K", + "M", + "O" + ], + "start_res": 1, + "end_res": 217, + "sequence": "QVQLQQSGPELVRPGASVKMSCKASGYTFTNYWMHWVKQRPGQALEWIGMIDPSKSETTLNQKFRGKATLNVDKSSNTAYMQLSSLTSEDSAVYYCAREVYYFDYWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSSWPSETVTCNVAHPASSTKVDKKIVPRD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RSU.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RSU.json new file mode 100644 index 0000000000000000000000000000000000000000..926e06ebafc84b669c25ef1ce9cb57a478631a44 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/4RSU.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "G", + "H", + "I" + ], + "start_res": 1, + "end_res": 165, + "sequence": "HHHHHHGLIQERRSHEVNPAAHLTGANSSLTGSGGPLLWETQLGLAFLRGLSYHDGALVVTKAGYYYIYSKVQLGGVGCPLGLASTITHGLYKRTPRYPEELELLVSQQSPCGRATSSSRVWWDSSFLGGVVHLEAGEEVVVRVLDERLVRLRDGTRSYFGAFMV" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "E", + "F", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 134, + "sequence": "RSLPSCKEDEYPVGSECCPKCSPGYRVKEACGELTGTVCEPCPPGTYIAHLNGLSKCLQCQMCDPAMGLRASRNCSRTENAVCGCSPGHFCIVQDGDHCAACRAYATSSPGQRVQKGGTESQDTLCTGHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5AA5.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5AA5.json new file mode 100644 index 0000000000000000000000000000000000000000..9e91c751251897f7eaf7cb0a1b6aa3fc7fc6d384 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5AA5.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "D", + "F", + "H", + "M" + ], + "start_res": 1, + "end_res": 351, + "sequence": "MAEQAVPYGRKTQHTPALKEVHILWITAGLGCDGDSVSITAASQPSVEDVVLGAIPGLPKVHLHNPVLAYENGDEFMAPFHKAARGEIDNFVLVLEGSIPNERINGEGYWAAMGTDPQTHQPITIPEWLDRLAPKALAVVGAGTCATYGGIHAMEGNPTGCMGLADYLGWQWKSRAGLPIVNVPGCPVQPDNFMETLLYLLYQLAGLAPMIPLDEALRPKWLFTRTVHDGCDRAGSYEQAIFATEYGNPNCIVKLGCWGPVVQCNVPKRGWIAGVGGCPNVGGICIGCTMPGFPDKFMPFMDAPPGAVLSSNLIKSYGPLIRSLRKLTKDTLNDEPKWRHNQPVLTTGYRG" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "E", + "G", + "I", + "K", + "L" + ], + "start_res": 1, + "end_res": 579, + "sequence": "MATIAAPGARPRAQAAPGKLVEMNWDPITRIVGSLGIYTKIDFENRRVAECYSTSSIFRGYSIFMKGKDPRDSHFITSRICGICGDNHATCSVYAQNMAYGVKPPPIADWIINLGEAAEYMFDHNIFQDNLVGVDFCEQMVRETNPGVWEKAKTAEAPHAAEHGYRTIADIMTALNPFTGEFYRETLLVSRYTREMFCLMEGRHVHPSTLYPGGVGTVPTIQLFTDYITRLMKYVEFMKKVVPLHDDLFDFFYEALPGYEEVGRRRILLGCWGSFQDPNVCDYNYRTMTKWGRGMFVTPGVVVDGELLTTDLVDINLNIRILLGSSFYQDWDHEETSVKNDPLGNAVDRKHPWNQTTLPRPQKRNFGGNYTWVMSPRWLDKRTGDHLALDTGGGPIARLWATALAGLVDIGYIKSTGHSVKIYLPRTALKPEAEFEWKIPMWSNAIERDRARTYFQAYSAAAALYFAEQALAELHAGRTRTFTDFKVPDEAIGCGFHEAVRGVLSHHLVIRDGKIANYHPYPPTPWNASPRDIYGTPGPYEDAVQNTPIFEENGPEKFKGIDIMRAVRSFDPCLPCGVH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5B04.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5B04.json new file mode 100644 index 0000000000000000000000000000000000000000..4a0ad2be4cc7134c0f04ba9344da6ab898fda842 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5B04.json @@ -0,0 +1,52 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B" + ], + "start_res": 1, + "end_res": 341, + "sequence": "MVESDSSGIVRHSQGEFDIVQVYKKFLQDDPEITMPVAAIEALVQLLSRSQAKTISEFMDILQNGSNTLKEGVQNNISLSAGCDIFQRFVTRSLHDVGDFEQCKRHLVENGKLFIQRARACRQRIAHLGYPLIRDGSVILTHGFSRGVAAVLLAAAKRHVRFKVFVTESRPSGSGCLMTRTLKNACIPTCMVLDSAVSFTMNRVDLVLVGAEGVVENGGLINQIGTFQLAVFAKHAHKPFYAVAESHKFVRMFPLSQYDIPFSRPILEFDDPSPETVHPEPEPIPTPSDAIHNELIMNEEQIRNNPTLDVTPPEFVSGLITDLGIIDSKSGVSEELIKLYL" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "D" + ], + "start_res": 1, + "end_res": 399, + "sequence": "GPISEFMSTINVEHTYPAVSSLIADLKSRKVQGPFAVAVETALVMRQVISQTRWSTVDQLIDTVRAVGSTLVKAQPTEFSCGNIIRRILRLIREEYQELLKTADENEKLIVSSSNSSSPSQKRDIPSNEKLVQSHEPVSVQMYSSMLNLLGRPTLESPTHSKTVGDSRVTGGMDMRAVIISGIQDVIDELDKINTDIEVQSMDHLHSNEIILTQGCSKTVEAFLRFAAKKRKFSVIVAEGFPNNQKGSHAMAKRLAQAGIDTTVISDATIFAIMSRVNKVILGTHAILGNGGLVTYSGAQLVAQAARHHATPVVVCSGIYKLSPVYPYDLESIIQLSSPDKIMSFNEGDLISRAEILNPYYDYIPPDLVDLFITNLGGYPPSYLYRIMNDTYDASDTIL" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "F" + ], + "start_res": 1, + "end_res": 458, + "sequence": "MSLYEHAALPLASSPSILGPISGGRNRGNIQLQSIPIEFQAVVFAGFGNSLYPLTGSDALPKALLPIGNKPMLHYPLYWLEAAGFTSAILICMEEAEAHINAWLRSGYEGHMRIHVEAPTILDDSKSSADALRAVSHLIKNDFVCLSCDSIVGLPPYTVLDKFRLDNPSALAVYSPVLKYEHITSQSKEIDAKQLIGIEEKTSRLLYAKSSADVGSDFTFRMSLLWKHPRVTLNTNLSDAHIFVFKHWVIDLIREKESISSIRGDLIPYLVKCQYQKSFTVRENIQRFLSSPNNIDNYDGGLSSQEIKINALIAKDGIICSRANNLPNYFELNKCIAKLTPEQRLVDVTVSERALVGADCMVNEGTTIKDNSNIKKSIIGKNCVIGKGVVVSNSILMDNIVVEDGVRLESCIVASGAQIGAKSKLRECEIGVDHRVEAGRIARGERLVDMEKIETDMD" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "H" + ], + "start_res": 1, + "end_res": 467, + "sequence": "MGFSAEQAKKDGKDQSPVSESSSVGGTSPATASSVVSPNEPKLSGKEAKALKKARKQASRRAKAEAAAANNPPGVSEEKKVAIPNKNSNQQKKASKQNPQNSPETDANLQEKKIFEEKQVSIFSHLDWRRRRTTENIPKDIHPAVIRLGLKLANYKIFGSNQRCIDLLKTFKIVIQDYQTPYGTTLSRHLTTHINSQIAYLVSTRPLSISMGNAIRFLKLEISVLDIDLTDDEGKELLLEKIDSYIRDRIIIAGQVIVQAATEKIQDGDVILTYLHSSTVNDVLIHAKNVGKKFRVVVVDSRPEFEGRVCLKLLTEHGIECTYVMISALSYIMQEVTKIFLGGHAMLSNGALYSRAGTSLISLLGHESNVPVIACCESYKFTERIQLDSLVYNELAPGDQLVNMGVDDFEEKPGVLANWKSVKNLKLLSLKYDVTPPRLITVCVCEMGLLPSTSVPAIINEFKQVYA" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "J" + ], + "start_res": 1, + "end_res": 678, + "sequence": "MPPSKGLNGKLEKPKHALQAIVLSDSYNYRFRPLTLDKPRCLLPLANTPLIEYTFEFLALAGVQEVYVFCCAHAGQIREYIEKSKWNLPSSPFSVNTIVSRESLSVGDALRELDSKQLITSDFILVSGDVVSNVPLNEVLKEHRKRREDDKNAIMTMVVREASPFHRTRARTESSVFVIDKKTSQCVHYQANERGKHYVSMDPEIFNEHEELEVRNDLIDCQIDICSNDVPALFTENFDYQDIRKDFVYGVLTSDLLGKKIHCHVAKENYAARVRSLQTYDAISKDVLSRWVYPFVPDSNLLNQTFSYQRHQIYKEEDVVLARSCIIKARTLIGAYTKVGDASVVANTIIGRNCTIGSNCSIDSAFLWEDVVIGDNCRIGKAILANSVKIGNNCSIEDGAIVAAGVVIGDNTIIEKNKRLTTFESHSQGTLNDPSLVGIGGRGQEYHAEEDSDDEGEFMEASGLIESTNELHLSDSESSETSSSSEEDMEFIPFSARRDSANTINSEDFDEGDFNKEAQQSLERAFEENHQIDIAALELNTLRMAMNANYHEVRSAIVLALLRRIMHLDVSPKEALAKVMTRWGPLLAKLTFSHEEQVDNVLTLQKYCVRLSMTRHFLQLLGYFYQLEIAEENAIQEWYSDPRSSEGELAALRDAGGKQFVDWLNTAESESESEEGSE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5BSE.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5BSE.json new file mode 100644 index 0000000000000000000000000000000000000000..9ab3356469288d552f2dfa499b04bc502f2f8e95 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5BSE.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 277, + "sequence": "SNAMEIIPIPADSYTLGFIGAGKMAESIAKGAVRSGVLSPSRIKTAIHSNPARRTAFESIGITVLSSNDDVVRDSNVVVFSVKPQLLKDVVLKLKPLLTKDKLLVSVAAGIKMKDLQEWAGHERFIRVMPNTAATVGEAASVMSLGGAATEEDANLISQLFGSIGKIWKADDKYFDAITGLSGSGPAYIYLAIEALADGGVAAGLPRDLALSLASQTVLGAASMATQSGKHPGQLKDDVTSPGGTTIAGVHELEKAGFRGILMNAVVAAAKRSQELS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5CW7.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5CW7.json new file mode 100644 index 0000000000000000000000000000000000000000..06e5ceeda4249371d05adab07a9cbc88361b82ab --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5CW7.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K", + "M", + "O" + ], + "start_res": 1, + "end_res": 71, + "sequence": "MDYKDDDDKNRALSPMVSEFETIEQENSYNEWLRAKVATSLADPRPAIPHDEVERRMAERFAKMRKERSKQ" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L", + "N", + "P" + ], + "start_res": 1, + "end_res": 100, + "sequence": "MLPVLWLESADTDLDDITSYIARFDIDAAERLWQRLRGCVLPLSEHPYLYPPSDRVPGLREIVAHPNYIILYRVTTSSVEVVNVIHARRQFPLEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5F2Q.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5F2Q.json new file mode 100644 index 0000000000000000000000000000000000000000..a6894cccb1318fe3b880c7fd58ef3ec52d488ec9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5F2Q.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 135, + "sequence": "NNCPQDWLPMNGLCYKIFNELKAWKDAEMFCRKYKPGCHLASIHLYGESPEIAEYISDYHKGQSEVWIGLCDKKKDFSWEWTDRSCTDYLSWDKNQPDHYQNKEFCVELVSNTGYRLWNDQVCESKNAFLCQCKF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5J09.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5J09.json new file mode 100644 index 0000000000000000000000000000000000000000..79aa08d4c1c31e4e6fd71bf36cc8708403335b41 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5J09.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 257, + "sequence": "MHHHHHHSSGVDLGTENLYFQSNARRRYARPYRRRHIRRYRRRRRHFRRRRFSTNRIYTLRLTRQFQFKINKQTTSVGNLIFNADYITFALDDFLQAVPNPHTLNFEDYRIKLAKMEMRPTGGHYTVQSDGFGHTAVIQDSRITRFKTTADQTQDPLAPFDGAKKWFVSRGFKRLLRPKPQITIEDLTTANQSAALWLNSARTGWIPLQGGPNSAGTKVRHYGIAFSFPQPEQTITYVTKLTLYVQFRQFAPNNPST" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5JQL.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5JQL.json new file mode 100644 index 0000000000000000000000000000000000000000..f2a4a862861a1a9665946f73cf1d07e1fcba1ff0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5JQL.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K" + ], + "start_res": 1, + "end_res": 189, + "sequence": "MGSSHHHHHHSQDPMVLLHKSTHIFPTDFASVSRAFFNRYPNPYSPHVLSIDTISRNVDQEGNLRTTRLLKKSGKLPTWVKPFLRGITETWIIEVSVVNPANSTMKTYTRNLDHTGIMKVEEYTTYQFDSATSSTIADSRVKFSSGFNMGIKSKVEDWSRTKFDENVKKSRMGMAFVIQKLEEARNPQF" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L" + ], + "start_res": 1, + "end_res": 86, + "sequence": "MGNIMSASFAPECTDLKTKYDSCFNEWYSEKFLKGKSVENECSKQWYAYTTCVNAALVKQGIKPALDEAREEAPFENGGKLKEVDK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5JYX.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5JYX.json new file mode 100644 index 0000000000000000000000000000000000000000..8a7b05519ded57288ecbe6810d02e6267d045473 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5JYX.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 109, + "sequence": "MLKVSKSPSLVRLKTRGESVCPISKTVDSFEVSVEYIPRGAVLAIEEFKKMVDSYRGREILHEELAVDLLEKVKAAVNPPYVKVTVKSYYIGVEVEVVAESGGVPPVYI" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5K2M.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5K2M.json new file mode 100644 index 0000000000000000000000000000000000000000..583ad22292467763d42c545879bf467273af1441 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5K2M.json @@ -0,0 +1,32 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 273, + "sequence": "MRIGITYTVLRREEMAIKERAGEFGEVVMLHEDDLLFPGNYDLDVVIIRNVSHFKALYTARLFESEGIPTVNSSRLIFEAGDKLFATLRLAGKVPVPEWKAALSEGGALRVPDSLGYPLVSKPVFGSWGRLLAKVNDRDSLEAVLEHRKWMKNPLYGIHYFQEFVEKPGRDIRSYVIGGEFVGAIYRYSNHWITNTARGGKAEPCSDPEVEELSVKAWEAFGEGALAIDIFESEKGLLVNEVNPNMEFKNAARVTGADMAGKLVEYAVEVAKT" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "F", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 53, + "sequence": "MVECPVCGSEIEIGEVELHQIVECPVCGAELEVVSLEPLTLEELPEVEEDWGE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5LK5.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5LK5.json new file mode 100644 index 0000000000000000000000000000000000000000..55062f19ce6dace05ca9b1e0f3ee12655efb21d0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5LK5.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 265, + "sequence": "NKGSIEGREPAVYFKEQFLDGDGWTSRWIESKHKSDFGKFVLSSGKFYGDEEKDKGLQTSQKARFYALSASFEPFSNKGQTLVVQFTVKHEQNIDCGGGYVKLFPNSLDQTDMHGDSEYNIMFGPDICGPGTKKVHVIFNYKGKNVLINKDIRCKDDEFTHLYTLIVRPDNTYEVKIDNSQVESGSLEDDWDFLPGSGDPSIYAYDNFGVLGLDLWQVKSGTIFDNFLITNDEAYAEEFGNETWGVTKAAEKQMKDKQDEEQRLK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5N5E.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5N5E.json new file mode 100644 index 0000000000000000000000000000000000000000..fd3c5b713f389c34eac20a860a0ee8e0b0b619ff --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5N5E.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "C", + "D", + "H", + "J", + "K", + "P", + "Q", + "R", + "d", + "e" + ], + "start_res": 1, + "end_res": 99, + "sequence": "MGLSINPTLINRDKPYTKEELMEILRLAIIAELDAINLYEQMARYSEDENVRKILLDVAREEKAHVGEFMALLLNLDPEQVTELKGGFEEVKELTGIEA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5NFR.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5NFR.json new file mode 100644 index 0000000000000000000000000000000000000000..72880af4017559c8d4597bf9b00514a87671c169 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5NFR.json @@ -0,0 +1,26 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P" + ], + "start_res": 1, + "end_res": 320, + "sequence": "MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIKGHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5ODC.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5ODC.json new file mode 100644 index 0000000000000000000000000000000000000000..80e6721de9d061484366a40b0e78434f97fa0149 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5ODC.json @@ -0,0 +1,62 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "G" + ], + "start_res": 1, + "end_res": 654, + "sequence": "MEEPRIGVYVCHCGVNIGGTVDCPDVTEFAKTLKNVVVARDYKYMCADPGQEMIKKDIKEHNLNRVVVAACSPRLHEPTFRRCVAEAGLNPFLFEFANIREHCSWVHMHEKEKATEKAKDLVRMAVAKARLLEPLEFIKVGVTQRALVIGGGVAGIQTALDLGDMGFETILVEKTPSVGGRMAQLDKTFPTNDCSICILAPKMVDVAKHPNVKLYAYSEVVDVQGYVGNFKVKIMKKARYIDETKCTGCGQCSEVCPIDVPNEFDMGIGMRKAIYKPFPQAVPAKYTIDKEHCIECGLCAKVCGPNAIDFDQEPEIIEAEVGTIICAIGYDAFDPTVREEYGYGVYDNVVTALELERMINASGPTGGKVIRLSDGQKPKRIAFIQCVGSRDAKVGNKYCSNVCCMYAMKNSQLIKEKSPDTEIDIYYMDIRAFSKGYEEFYERSAKQYGIKFMRGRPSQVIEDPETGNLVVRAEDTLLGEILEKEYDLVVLSVGMVPTKSADEVQKILGISRTPDQFFMEAHPKLRPVDTATDGVYLAGACQGPKDIPASVAQGSAAASRAAIPLAKGEVEVEPIIASVDAEICGGCGVCVKQCPYGAPRLVEKDGKVVAEVISALCKGCGTCPAGCPSGALEQDHFKTIQLFKQIEGMFRDTA" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "H" + ], + "start_res": 1, + "end_res": 291, + "sequence": "MKYAFFLGCIMPNRYAGVEAATRTVMEKLGVELVDMTGASCCPAPGVFGSFDQKTWLTLAARNLCIAEEMGVDIVTVCNGCYGSLFEAAHLLHDNKEALNFVNEKLDKVGKEYKGNVKVRHFAELIYNDIGVDKIAEKVERPLNINVGVHYGCHFLKPTDVKHLGSAERPVMLDEIVEATGAKSVPYADKMMCCGAGGGVRARELELSLDMTNEKIENMIKAGADCTVNVCPFCHLQFDRGQIEIKEKFGKEYNFPVLHLSQLLGLAMGMDPKDLALSVHQISVDPLLKKI" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "I" + ], + "start_res": 1, + "end_res": 184, + "sequence": "MIYSSDLNKNLASQIIEAGTPIPGDDVVSSLKACYQCGTCTGSCPSGRRTSYRTRKVIRKALLGMDDVLDSDDIWKCTTCYTCYERCPRDVKVTEIIKTIRNLAAQKGNMAKAHKMTAMYVLKYGHAVPANKNTAELRKSIGLSEKAPIAQFSEKDLNEMNTLIKELGFDELIGFDWEKGALKE" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "J" + ], + "start_res": 1, + "end_res": 140, + "sequence": "MSEWEPKIIGFCCNWCTYGGADTAGVGRMQYPPSIRIIRVMCSGRIEPSLILKAFKEGADGVFVGGCHLGDCHYDSGNYKWQRRVMMLYELLEELGIEKERLNHEWISASEGEKFQNTMKDFYNKIEALGPCKLKEELDK" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "K" + ], + "start_res": 1, + "end_res": 299, + "sequence": "MVKIATTWLGGCSGCHISLLDLHEELLNLLENVELVHCPVLMDVKEIPDEVEVALIEGGIRNEENLEIAKEMRERAKIVIAFGTCAAFGGVPGLGNLYSNDELLDKAYKTTITTKNDDGIIPNEEVPELVSRVKPLSEVIEVDYFIPGCPPNPEMIAEVVKALLEGKEPELPKKNLCEECARKKSEEGVAIETIKRNYEGNPDPEKCLLEQGYICLGIATREGCGAPCPSSGVPCSGCSGPTDAVVDQGAKMISALCSDFGIDNDRDVDPMILPKSIKDKIGSFYKFTLPSAFVPIRLK" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "L" + ], + "start_res": 1, + "end_res": 473, + "sequence": "MVKLSVEPVTRVEGHGKISVSFDDSGNLDKVRFHVVEVRGFEKFLEGRYVEDAPIYTPRICGICQVAHHLASAKAVDNVFGVKIPETAELLRNLMHQGATVHSHALHFYMLAAPDLMFPTTDDVLKRNLMGIAKEHPEIIKDAIELRKAGQNVVRVVGGRAIHPVTAVVGGQSKSLKEEERDELLKLSERTIELSEKSIEVGKKLLENIKDEDLLDIGYFESAHMGMVNNGVHDLYDGKLRVVNSEGKVEYEFDPSEYMNYIAEGVKPYSYLKFPYLKDKGEEDGIYRVNTLSRLNVSDKMATPLAQKYYDEFVKEFGKPCHHPMLFHYARLIELLSSAEMVKELLENDKIVGEDIRAEPEEVVGDGVGCVEAPRGTLIHHFKTDDDGIITDTNLVVATVQNNPAMDIGVRKVAEKYIKAPEDATPQVLNYMEMLIRAYDPCLSCATHIIGEESNNLSLDVYQKNKLVKSIRG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5OVS.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5OVS.json new file mode 100644 index 0000000000000000000000000000000000000000..0a193144f69d14b46cd717050e5e2304012140b6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5OVS.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 201, + "sequence": "TTVTIVRKDGRIAIAADTLTKWGGGKESADYVANHEKIIRVGDSYVAITGSATFKLILADYFASLDEPPQLDSVARIFCVWNTLHGALKEHYYLQAGEDKEDDLESSRMDVLIANPRGIFGVAAHRTVQEFSKFYAYGSGSPYALGAMYAAYRAPSLDAEAVARLGVMAAAEFHDESGLPVQSFVMELSPDVGSGENLYFQ" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5T11.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5T11.json new file mode 100644 index 0000000000000000000000000000000000000000..2f03880c8df37e0673f5755544ee1b60be4e5597 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5T11.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 160, + "sequence": "GSHMGTVRQTSGPALARGDKVAVVSIANYTETPDAGHSAESIAANTLRAGGIADVRIAPADSNRNSLFDTTQRADSDKAMEWARSQNARYVLSGAVEEWRYKTGVDGEPVVGVTFELIDVSNGAVVWSATGTRTGWSRSGLSSVATSLIAKVLSPLQARQ" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5TRM.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5TRM.json new file mode 100644 index 0000000000000000000000000000000000000000..49abcfb4e480b6a75eebc9f1b15b284568c028dd --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5TRM.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 168, + "sequence": "GSGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPRIPYT" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5UK3.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5UK3.json new file mode 100644 index 0000000000000000000000000000000000000000..ab14162e5f300751e03f16000a45e35af6361ddb --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5UK3.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 176, + "sequence": "MRIYSRLFQISSANYARQIMSNQFIKAKESKGLTYQQMAQLLSVNKVWLTSVLHGQNCCDIQLAHRICDTLGISHEYANELTSIPLRGNQNIINDPLIYRFNELFKVYGSSLRGIIHEEFGDGIMSAIDCKIDVTKNEQSRVILRIDGKFLPYYKGQLDAGENLYFQSAGHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5XPB.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5XPB.json new file mode 100644 index 0000000000000000000000000000000000000000..64fba6ef78570a2d1c9cfa8b3964843ff9ab369b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/5XPB.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 100, + "sequence": "SRGTAGAPMRGYKVTDNERTRKYGIGANSLEMLIAKAKSKFPLLEPHLYLASDGFEVSDDEYLKSLPAQTLFIVSGPDAVITTDADFEFEKMLEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6E7D.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6E7D.json new file mode 100644 index 0000000000000000000000000000000000000000..516b3d61ff9dc63ffce7237b8c4568e0a800c02a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6E7D.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "D", + "E", + "F", + "I", + "J", + "O", + "P" + ], + "start_res": 1, + "end_res": 124, + "sequence": "MNKTYAACPQNWIGVENKCFYFSEYPSNWTFAQAFCMAQEAQLARFDNQDELNFLMRYKANFDSWIGLHRESSEHPWKWTDNTEYNNTIPIRGEERFAYLNNNGISSTRIYSLRMWICSKLNAS" + }, + "Q0": { + "name": "Q0", + "chain_names": [ + "Q", + "S", + "U", + "X" + ], + "start_res": 1, + "end_res": 137, + "sequence": "TGSAKLECPQDWLSHRDKCFHVSQVSNTWKEGRIDCDKKGATLLLIQDQEELRFLLDSIKEKYNSFWIGLSYTLTDMNWKWINGTAFNSDVLKITGVTENGSCAAISGEKVTSEGCSSDNRWICQKELNGTHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ESQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ESQ.json new file mode 100644 index 0000000000000000000000000000000000000000..0ce068e13848b58112832c20e2d939d6ceeff7ac --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ESQ.json @@ -0,0 +1,38 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D" + ], + "start_res": 1, + "end_res": 392, + "sequence": "MRDVAIIGYGQTKFGELWEDSFRDLIVEAGVKAIKDANVDGGDIDAMYIGNMSGGLFVGQEHIASLIADHAGLNPVPCTRVEAACASGSLALRSAVLSVASGHHDVVLAGGVEKMTDVEDATAAIASASDQEWEAFFGATFPSLYAMMARRYMYQYGLTIEELSMWSVIAHENATKNKYAQFGFKTTLEQVMNASPVADPLTLMHCSPVSDGASALIVCDADKAEEFAPKDEIIYIKASTQASDTIALHDREDMTTLNAAKVASEKAYKLAKIAPEKIDVAEVHDCFAINGLILVEDLGFCKKGDAGKVIDEGKIRIDYDDFVTVNPSGGLKAAGHALGATGIRQVGELYWQLKQDKECKDRQATIKNGYGIAANVGGTGGTVCVHLLSDKR" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "F", + "G", + "H" + ], + "start_res": 1, + "end_res": 130, + "sequence": "MVVRSWRHMKERYNLIGTRCKTCGKVYFPSRTVCPDCRRKGELEEFQLSGKGKIYTYSIVYAPPKEFNKLTPYVIAIVELEEGPKVTAQVDCDINKISIGIPVEAAFRRIKEDGKDGIISYGYKFVPITE" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 349, + "sequence": "MKDIGIVGYGSYIPKYRIKVEEIAKVWGKDPEAIKKGLVVNEKSVPSPDEDTATIAVEAARNAVKRAGINAEKIGAVYVGSESHPYAVKPTSATVAEAIGATPDLTAADLEFACKAGTAGIQMCMGLVGSGLIEYGMAIGADTAQGAPGDALEYTASAGGAAYIIGNKKDEMIAVFNGTYSYTTDTPDFWRREGQSYPKHGGRFTGEPAYFKHVLNAAKGIMEKMGTTVKDYDYCVFHQPNGKFYIKAAKSLGFTNEQYKYGLLTPYLGNTYSGAVPLGLSNILDHAEEGARILAVSYGSGAGSDAFDITVTERIKEVVDKAPKTLDLLNRKKYIDYAVYVKYRGKIKI" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6FWH.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6FWH.json new file mode 100644 index 0000000000000000000000000000000000000000..109c11337f55a868e3889c6534406f99ea3b5e09 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6FWH.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 197, + "sequence": "MEKREAQVARETGETKIEVRLSLDGTGVSDVKTGIGFLDHMLSALAKHGRFDLYLRCAGDLHVDDHHTSEDCAIVLGQAFRQAIGERKGIKRYGSAYAPLDESLARAVVDISSRPFAVIDLKLKREKIGELSCEMIPHVLHSFATSANLTLHVEVLYGANDHHKAESAFKATALALREAVTKDGPADAVPSTKGVLE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6G94.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6G94.json new file mode 100644 index 0000000000000000000000000000000000000000..8c0323f504200223af6df28ac394e9202e122ec3 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6G94.json @@ -0,0 +1,36 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B" + ], + "start_res": 1, + "end_res": 235, + "sequence": "MQQKSDNVVSHYVFEAPVRIWHWLTVLCMAVLMVTGYFIGKPLPSVSGEATYLFYMGYIRLIHFSAGMVFTVVLLMRIYWAFVGNRYSRELFIVPVWRKSWWQGVWYEIRWYLFLAKRPSADIGHNPIAQAAMFGYFLMSVFMIITGFALYSEHSQYAIFAPFRYVVEFFYWTGGNSMDIHSWHRLGMWLIGAFVIGHVYMALREDIMSDDTVISTMVNGYRSHKFGKISNKERS" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J", + "K", + "L", + "M" + ], + "start_res": 1, + "end_res": 582, + "sequence": "MSTQYETQGYTINNAGRRLVVDPITRIEGHMRCEVNINDQNVITNAVSCGTMFRGLEIILQGRDPRDAWAFVERICGVCTGVHALASVYAIEDAIGIKVPDNANIIRNIMLATLWCHDHLVHFYQLAGMDWIDVLDALKADPRKTSELAQSLSSWPKSSPGYFFDVQNRLKKFVEGGQLGIFRNGYWGHPQYKLPPEANLMGFAHYLEALDFQREIVKIHAVFGGKNPHPNWIVGGMPCAINIDESGAVGAVNMERLNLVQSIITRTADFINNVMIPDALAIGQFNKPWSEIGTGLSDKCVLSYGAFPDIANDFGEKSLLMPGGAVINGDFNNVLPVDLVDPQQVQEFVDHAWYRYPNDQVGRHPFDGITDPWYNPGDVKGSDTNIQQLNEQERYSWIKAPRWRGNAMEVGPLARTLIAYHKGDAATVESVDRMMSALNLPLSGIQSTLGRILCRAHEAQWAAGKLQYFFDKLMTNLKNGNLATASTEKWEPATWPTECRGVGFTEAPRGALGHWAAIRDGKIDLYQCVVPTTWNASPRDPKGQIGAYEAALMNTKMAIPEQPLEILRTLHSFDPCLACSTH" + }, + "Q0": { + "name": "Q0", + "chain_names": [ + "Q", + "R", + "S", + "T" + ], + "start_res": 1, + "end_res": 335, + "sequence": "LENKPRIPVVWIHGLECTGCTESFIRSAHPLAKDVILSLISLDYDDTLMAAAGTQAEEVFEDIITQYNGKYILAVEGNPPLGEQGMFCISSGRPFIEKLKRAAAGASAIIAWGTCASWGCVQAARPNPTQATPIDKVITDKPIIKVPGCPPIPDVMSAIITYMVTFDRLPDVDRMGRPLMFYGQRIHDKCYRRAHFDAGEFVQSWDDDAARKGYCLYKMGCKGPTTYNACSSTRWNDGVSFPIQSGHGCLGCAENGFWDRGSFYSRVVDIPQMGTHSTADTVGLTALGVVAAAVGVHAVASAVDQRRRHNQQPTETEHQPGNEDKQARSHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6GRJ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6GRJ.json new file mode 100644 index 0000000000000000000000000000000000000000..db8a7cf8c8794fbfea8a1102f3f9d3dd5b2b0a0e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6GRJ.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 367, + "sequence": "MTNATTITMDQGMANQASQAMQIQTYCNSVKQQVPVDFSQFPNLKDNQTQINQGLDLAKGHADLYLNTIQPQIITNISNISNYFALQNAIPAVLPPGSTKAQWLRQLSVIKEQATEYQRLSSDTRLVIVNLNNNLITDSSNFQGIVVNLNSKVQGDNGVLAQLNGDIDKVNAAIDGAIAGIVAGGLLVIGGAFVTAIGAVADFVTAGTSTPVVIGGVAMMVAGAGGITAGAIVLHNSLGARQDLYQKRSSLNSEVLIATQIGNGYKGLQVQAQNAVTAATQMSNAWDSLTSDLGSLITDLDKGITSGDDIRQLWLTAADTTVKTVLTDVTTIKAQIAGVSPLQVPQTDTIANFVARLAALEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6J0B.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6J0B.json new file mode 100644 index 0000000000000000000000000000000000000000..99be322fb002c26e7e4f15ca8083ac350480978c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6J0B.json @@ -0,0 +1,42 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 355, + "sequence": "MTTVTSYPGVYIEELNSLALSVSNSATAVPVFAVDEQNQYISEDNAIRINSWMDYLNLIGNFNNEDKLDVSVRAYFANGGGYCYLVKTTSLEKIIPTLDDVTLLVAAGEDIKTTVDVLCQPGKGLFAVFDGPETELTINGAEEAKQAYTATPFAAVYYPWLKADWANIDIPPSAVMAGVYASVDLSRGVWKAPANVALKGGLEPKFLVTDELQGEYNTGRAINMIRNFSNTGTTVWGARTLEDKDNWRYVPVRRLFNSVERDIKRAMSFAMFEPNNQPTWERVRAAISNYLYSLWQQGGLAGSKEEDAYFVQIGKGITMTQEQIDAGQMIVKVGLAAVRPAEFIILQFTQDVEQR" + }, + "a0": { + "name": "a0", + "chain_names": [ + "a", + "b", + "c", + "d", + "e", + "f", + "g", + "h", + "i", + "j", + "k", + "l" + ], + "start_res": 1, + "end_res": 149, + "sequence": "MSTSTSQIAVEYPIPVYRFIVSVGDEKIPFNSVSGLDISYDTIEYRDGVGNWFKMPGQSQSTNITLRKGVFPGKTELFDWINSIQLNQVEKKDITISLTNDAGTELLMTWNVSNAFPTSLTSPSFDATSNDIAVQEITLMADRVIMQAV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6JCV.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6JCV.json new file mode 100644 index 0000000000000000000000000000000000000000..be38e6197342894f8964d961a95c1a3f7dacb5c6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6JCV.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 333, + "sequence": "MDKTVLDANLDPLKGKTIGVIGYGNQGRVQATIMRENGLNVIVGNVKDKYYELAKKEGFEVYEIDEAVRRSDVALLLIPDEVMKEVYEKKIAPVLQGKKEFVLDFASGYNVAFGLIRPPKSVDTIMVAPRMVGEGIMDLHKQGKGYPVLLGVKQDASGKAWDYAKAIAKGIGAIPGGIAVISSFEEEALLDLMSEHTWVPILFGAIKACYDIAVKEYGVSPEAALLEFYASGELAEIARLIAEEGIFNQMVHHSTTSQYGTLTRMFKYYDVVRRIVENEAKYIWDGSFAKEWSLEQQAGYPVFYRLWELATQSEMAKAEKELYKLLGRKVKND" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6KRB.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6KRB.json new file mode 100644 index 0000000000000000000000000000000000000000..f984fc2502a7876a52e3b6fbf7bd5607b16ef3be --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6KRB.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 91, + "sequence": "MEKQCSKFIVSGHVQGVGFCYHTSHQGLKLGLTGYAKNLNNGDVEVVACGTPERLEELYLWLQEGPKTASVRQVRRLSSELEHDYQGFEIL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6KWY.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6KWY.json new file mode 100644 index 0000000000000000000000000000000000000000..9993e7a106bb8f9972712ff9a1db0be5865c4e87 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6KWY.json @@ -0,0 +1,160 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "O" + ], + "start_res": 1, + "end_res": 234, + "sequence": "MAERGYSFSLTTFSPSGKLVQIEYALAAVAGGAPSVGIKAANGVVLATEKKQKSILYDERSVHKVEPITKHIGLVYSGMGPDYRVLVHRARKLAQQYYLVYQEPIPTAQLVQRVASVMQEYTQSGGVRPFGVSLLICGWNEGRPYLFQSDPSGAYFAWKATAMGKNYVNGKTFLEKRYNEDLELEDAIHTAILTLKESFEGQMTEDNIEVGICNEAGFRRLTPTEVKDYLAAIA" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "P" + ], + "start_res": 1, + "end_res": 261, + "sequence": "MSRRYDSRTTIFSPEGRLYQVEYAMEAIGHAGTCLGILANDGVLLAAERRNIHKLLDEVFFSEKIYKLNEDMACSVAGITSDANVLTNELRLIAQRYLLQYQEPIPCEQLVTALCDIKQAYTQFGGKRPFGVSLLYIGWDKHYGFQLYQSDPSGNYGGWKATCIGNNSAAAVSMLKQDYKEGEMTLKSALALAIKVLNKTMDVSKLSAEKVEIATLTRENGKTVIRVLKQKEVEQLIKKHEEEEAKAEREKKEKEQKEKDK" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "Q" + ], + "start_res": 1, + "end_res": 248, + "sequence": "MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVEKKSVAKLQDERTVRKICALDDNVCMAFAGLTADARIVINRARVECQSHRLTVEDPVTVEYITRYIASLKQRYTQSNGRRPFGISALIVGFDFDGTPRLYQTDPSGTYHAWKANAIGRGAKSVREFLEKNYTDEAIETDDLTIKLVIKALLEVVQSGGKNIELAVMRRDQSLKILNPEEIEKYVAEIEKEKEENEKKKQKKAS" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "R" + ], + "start_res": 1, + "end_res": 241, + "sequence": "MFLTRSEYDRGVNTFSPEGRLFQVEYAIEAIKLGSTAIGIQTSEGVCLAVEKRITSPLMEPSSIEKIVEIDAHIGCAMSGLIADAKTLIDKARVETQNHWFTYNETMTVESVTQAVSNLALQFGEEDADPGAMSRPFGVALLFGGVDEKGPQLFHMDPSGTFVQCDARAIGSASEGAQSSLQEVYHKSMTLKEAIKSSLIILKQVMEEKLNATNIELATVQPGQNFHMFTKEELEEVIKDI" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "S" + ], + "start_res": 1, + "end_res": 263, + "sequence": "MFRNQYDNDVTVWSPQGRIHQIEYAMEAVKQGSATVGLKSKTHAVLVALKRAQSELAAHQKKILHVDNHIGISIAGLTADARLLCNFMRQECLDSRFVFDRPLPVSRLVSLIGSKTQIPTQRYGRRPYGVGLLIAGYDDMGPHIFQTCPSANYFDCRAMSIGARSQSARTYLERHMSEFMECNLNELVKHGLRALRETLPAEQDLTTKNVSIGIVGKDLEFTIYDDDDVSPFLEGLEERPQRKAQPAQPADEPAEKADEPMEH" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "T" + ], + "start_res": 1, + "end_res": 255, + "sequence": "MSSIGTGYDLSASTFSPDGRVFQVEYAMKAVENSSTAIGIRCKDGVVFGVEKLVLSKLYEEGSNKRLFNVDRHVGMAVAGLLADARSLADIAREEASNFRSNFGYNIPLKHLADRVAMYVHAYTLYSAVRPFGCSFMLGSYSVNDGAQLYMIDPSGVSYGYWGCAIGKARQAAKTEIEKLQMKEMTCRDIVKEVAKIIYIVHDEVKDKAFELELSWVGELTNGRHEIVPKDIREEAEKYAKESLKEEDESDDDNM" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "U" + ], + "start_res": 1, + "end_res": 246, + "sequence": "MSRGSSAGFDRHITIFSPEGRLYQVEYAFKAINQGGLTSVAVRGKDCAVIVTQKKVPDKLLDSSTVTHLFKITENIGCVMTGMTADSRSQVQRARYEAANWKYKYGYEIPVDMLCKRIADISQVYTQNAEMRPLGCCMILIGIDEEQGPQVYKCDPAGYYCGFKATAAGVKQTESTSFLEKKVKKKFDWTFEQTVETAITCLSTVLSIDFKPSEIEVGVVTVENPKFRILTEAEIDAHLVALAERD" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H", + "V" + ], + "start_res": 1, + "end_res": 277, + "sequence": "MAAVSVYAPPVGGFSFDNCRRNAVLEADFAKRGYKLPKVRKTGTTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAADTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVLGGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEEAKNLVSEAIAAGIFNDLGSGSNIDLCVISKNKLDFLRPYTVPNKKGTRLGRYRCEKGTTAVLTEKITPLEIEVLEETVQTMDTS" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "W" + ], + "start_res": 1, + "end_res": 205, + "sequence": "MSIMSYNGGAVMAMKGKNCVAIAADRRFGIQAQMVTTDFQKIFPMGDRLYIGLAGLATDVQTVAQRLKFRLNLYELKEGRQIKPYTLMSMVANLLYEKRFGPYYTEPVIAGLDPKTFKPFICSLDLIGCPMVTDDFVVSGTCAEQMYGMCESLWEPNMDPDHLFETISQAMLNAVDRDAVSGMGVIVHIIEKDKITTRTLKARMD" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J", + "X" + ], + "start_res": 1, + "end_res": 201, + "sequence": "MEYLIGIQGPDYVLVASDRVAASNIVQMKDDHDKMFKMSEKILLLCVGEAGDTVQFAEYIQKNVQLYKMRNGYELSPTAAANFTRRNLADCLRSRTPYHVNLLLAGYDEHEGPALYYMDYLAALAKAPFAAHGYGAFLTLSILDRYYTPTISRERAVELLRKCLEELQKRFILNLPTFSVRIIDKNGIHDLDNISFPKQGS" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K", + "Y" + ], + "start_res": 1, + "end_res": 263, + "sequence": "MALASVLERPLPVNQRGFFGLGGRADLLDLGPGSLSDGLSLAAPGWGVPEEPGIEMLHGTTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAADCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTMICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVEQAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHEKYSGSTP" + }, + "L0": { + "name": "L0", + "chain_names": [ + "L", + "Z" + ], + "start_res": 1, + "end_res": 241, + "sequence": "MLSSTAMYSAPGRDLGMEPHRAAGPLQLRFSPYVFNGGTILAIAGEDFAIVASDTRLSEGFSIHTRDSPKCYKLTDKTVIGCSGFHGDCLTLTKIIEARLKMYKHSNNKAMTTGAIAAMLSTILYSRRFFPYYVYNIIGGLDEEGKGAVYSFDPVGSYQRDSFKAGGSASAMLQPLLDNQVGFKNMQNVEHVPLSLDRAMRLVKDVFISAAERDVYTGDALRICIVTKEGIREETVSLRKD" + }, + "M0": { + "name": "M0", + "chain_names": [ + "M", + "a" + ], + "start_res": 1, + "end_res": 264, + "sequence": "MEAFLGSRSGLWAGGPAPGQFYRIPSTPDSFMDPASALYRGPITRTQNPMVTGTSVLGVKFEGGVVIAADMLGSYGSLARFRNISRIMRVNNSTMLGASGDYADFQYLKQVLGQMVIDEELLGDGHSYSPRAIHSWLTRAMYSRRSKMNPLWNTMVIGGYADGESFLGYVDMLGVAYEAPSLATGYGAYLAQPLLREVLEKQPVLSQTEARDLVERCMRVLYYRDARSYNRFQIATVTEKGVEIEGPLSTETNWDIAHMISGFE" + }, + "N0": { + "name": "N0", + "chain_names": [ + "N", + "b" + ], + "start_res": 1, + "end_res": 239, + "sequence": "MAATLLAARGAGPAPAWGPEAFTPDWESREVSTGTTIMAVQFDGGVVLGADSRTTTGSYIANRVTDKLTPIHDRIFCCRSGSAADTQAVADAVTYQLGFHSIELNEPPLVHTAASLFKEMCYRYREDLMAGIIIAGWDPQEGGQVYSVPMGGMMVRQSFAIGGSGSSYIYGYVDATYREGMTKEECLQFTANALALAMERDGSSGGVIRLAAIAESGVERQVLLGDQIPKFAVATLPPA" + }, + "c0": { + "name": "c0", + "chain_names": [ + "c" + ], + "start_res": 1, + "end_res": 1000, + "sequence": "MGTTRSTMSYYHHHHHHDYDIPTTENLYFQGAMDPMEPAERAGVGEPPEPGGRPEPGPRGFVPQKEIVYNKLLPYAERLDAESDLQLAQIKCNLGRAVQLQELWPGGLFWTRKLSTYIRLYGRKFSKEDHVLFIKLLYELVSIPKLEISMMQGFARLLINLLKKKELLSRADLELPWRPLYDMVERILYSKTEHLGLNWFPNSVENILKTLVKSCRPYFPADATAEMLEEWRPLMCPFDVTMQKAITYFEIFLPTSLPPELHHKGFKLWFDELIGLWVSVQNLPQWEGQLVNLFARLATDNIGYIDWDPYVPKIFTRILRSLNLPVGSSQVLVPRFLTNAYDIGHAVIWITAMMGGPSKLVQKHLAGLFNSITSFYHPSNNGRWLNKLMKLLQRLPNSVVRRLHRERYKKPSWLTPVPDSHKLTDQDVTDFVQCIIQPVLLAMFSKTGSLEAAQALQNLALMRPELVIPPVLERTYPALETLTEPHQLTATLSCVIGVARSLVSGGRWFPEGPTHMLPLLMRALPGVDPNDFSKCMITFQFIATFSTLVPLVDCSSVLQERNDLTEVERELCSATAEFEDFVLQFMDRCFGLIESSTLEQTREETETEKMTHLESLVELGLSSTFSTILTQCSKEIFMVALQKVFNFSTSHIFETRVAGRMVADMCRAAVKCCPEESLKLFVPHCCSVITQLTMNDDVLNDEELDKELLWNLQLLSEITRVDGRKLLLYREQLVKILQRTLHLTCKQGYTLSCNLLHHLLRSTTLIYPTEYCSVPGGFDKPPSEYFPIKDWGKPGDLWNLGIQWHVPSSEEVSFAFYLLDSFLQPELVKLQHCGDGKLEMSRDDILQSLTIVHNCILGSGNLLPPLKGEPVTNLVPSMVSLEETKLYTGLEYDLSRENHREVIATVIRKLLNHILDNSEDDTKSLFLIIKIIGDLLQFQGSHKHEFDSRWKSFNLVKKSMENRLHGKKQHIRALLIDRVMLQHELRTLTVEGCEYKKIHQ" + }, + "c1": { + "name": "c1", + "chain_names": [ + "c" + ], + "start_res": 1001, + "end_res": 1878, + "sequence": "DMIRDLLRLSTSSYSQVRNKAQQTFFAALGAYNFCCRDIIPLVLEFLRPDRQGVTQQQFKGALYCLLGNHSGVCLANLHDWDCIVQTWPAIVSSGLSQAMSLEKPSIVRLFDDLAEKIHRQYETIGLDFTIPKSCVEIAELLQQSKNPSINQILLSPEKIKEGIKRQQEKNADALRNYENLVDTLLDGVEQRNLPWKFEHIGIGLLSLLLRDDRVLPLRAIRFFVENLNHDAIVVRKMAISAVAGILKQLKRTHKKLTINPCEISGCPKPTQIIAGDRPDNHWLHYDSKTIPRTKKEWESSCFVEKTHWGYYTWPKNMVVYAGVEEQPKLGRSREDMTEAEQIIFDHFSDPKFVEQLITFLSLEDRKGKDKFNPRRFCLFKGIFRNFDDAFLPVLKPHLEHLVADSHESTQRCVAEIIAGLIRGSKHWTFEKVEKLWELLCPLLRTALSNITVETYNDWGACIATSCESRDPRKLHWLFELLLESPLSGEGGSFVDACRLYVLQGGLAQQEWRVPELLHRLLKYLEPKLTQVYKNVRERIGSVLTYIFMIDVSLPNTTPTISPHVPEFTARILEKLKPLMDVDEEIQNHVMEENGIGEEDERTQGIKLLKTILKWLMASAGRSFSTAVTEQLQLLPLFFKIAPVENDNSYDELKRDAKLCLSLMSQGLLYPHQVPLVLQVLKQTARSSSWHARYTVLTYLQTMVFYNLFIFLNNEDAVKDIRWLVISLLEDEQLEVREMAATTLSGLLQCNFLTMDSPMQIHFEQLCKTKLPKKRKRDPGSVGDTIPSAELVKRHAGVLGLGACVLSSPYDVPTWMPQLLMNLSAHLNDPQPIEMTVKKTLSNFRRTHHDNWQEHKQQFTDDQLLVLTDLLVSPCYYA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6LNI.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6LNI.json new file mode 100644 index 0000000000000000000000000000000000000000..dabc0735adf3f6f55e967317cd522d872f284101 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6LNI.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 210, + "sequence": "MKKRPKPGGWNTGGSRYPGQGSPGGNRYPPQGGGGWGQPHGGGWGQPHGGGWGQPHGGGWGQPHGGGWGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTVTTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYQRGSS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6LQH.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6LQH.json new file mode 100644 index 0000000000000000000000000000000000000000..649882970b68e709c320316266d3d99a24c5c5ea --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6LQH.json @@ -0,0 +1,36 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I" + ], + "start_res": 1, + "end_res": 285, + "sequence": "MQRLFLLVAVMLLSGCLTAPPKEAARPTLMPRAQSYKDLTHLPAPTGKIFVSVYNIQDETGQFKPYPASNFSTAVPQSATAMLVTALKDSRWFIPLERQGLQNLLNERKIIRAAQENGTVAINNRIPLQSLTAANIMVEGSIIGYESNVKSGGVGARYFGIGADTQYQLDQIAVNLRVVNVSTGEILSSVNTSKTILSYEVQAGVFRFIDYQRLLEGEVGYTSNEPVMLCLMSAIETGVIFLINDGIDRGLWDLQNKAERQNDILVKYRHMSVPPESWSHPQFEK" + }, + "a0": { + "name": "a0", + "chain_names": [ + "a", + "b", + "c", + "d", + "e", + "f", + "g", + "h", + "i" + ], + "start_res": 1, + "end_res": 144, + "sequence": "MRVKHAVVLLMLISPLSWAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTDRKTGQTSTIQVSGLQNNSTDFHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6M3X.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6M3X.json new file mode 100644 index 0000000000000000000000000000000000000000..37ec912304b50fe392004b12034676f242a022e2 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6M3X.json @@ -0,0 +1,34 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R", + "S", + "T", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 311, + "sequence": "MPKPYVAINMVEVRNDPKTLELFGKVGPKVCMVTARHPGFVGFQNHVQIGVVPLGTRWGGAKMEMSQEMHSLMLMQYTFWKNWKDHEEMHKQNWANLFRLCLQCADQMIWGPYEPLYEIVYANMPLNTEMTDFTVMVGKKFAAGEAVSIPPISQPYGKRVVAFGEHIVKEGLENQFEEYAIKTLEAFRSAPGFLGGMILKEIGVSPLGSLQLNAKGFHQILETANGMDVPEPVTIYEAPEFRNRPQRYIVHTEWSDTNALMFGLGRVLIYPEVRQIHDKVLDTLVYGPYIRVLNPMMEGTYWREYLNEYHL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6MRT.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6MRT.json new file mode 100644 index 0000000000000000000000000000000000000000..dc52c5c6816ecd8c5d341d8539214e80e887f76f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6MRT.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 324, + "sequence": "MGSSHHHHHHSQDLDEVDAGSMTEIVADKTVEVVKNAIETADGALDLYNKYLDQVIPWQTFDETIKELSRFKQEYSQAASVLVGDIKTLLMDSQDKYFEATQTVYEWCGVATQLLAAYILLFDEYNEKKASAQKDILIKVLDDGITKLNEAQKSLLVSSQSFNNASGKLLALDSQLTNDFSEKSSYFQSQVDKIRKEAYAGAAAGVVAGPFGLIISYSIAAGVVEGKLIPELKNKLKSVQNFFTTLSNTVKQANKDIDAAKLKLTTEIVAIGEIKTETETTRFYVDYDDLMLSLLKEAAKKMINTCNEYQKRHGKKTLFEVPEV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6MST.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6MST.json new file mode 100644 index 0000000000000000000000000000000000000000..7e4249f1ed48c416a78b2f08bf7a2fb7cafcea3f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6MST.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 66, + "sequence": "SFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6N3P.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6N3P.json new file mode 100644 index 0000000000000000000000000000000000000000..585cda0ee6b62759d1e8550a1b39be53347b57cb --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6N3P.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F" + ], + "start_res": 1, + "end_res": 154, + "sequence": "SNAMTTNTHTLQIEEILELLPHRFPFLLVDRVLDFEEGRFLRAVKNVSVNEPFFQGHFPGKPIFPGVLILEAMAQATGILAFKSVGKLEPGELYYFAGIDEARFKRPVVPGDQMIMEVTFEKTRRGLTRFKGVALVDGKVVCEATMMCARSREA" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 80, + "sequence": "SNASTIEERVKKIIGEQLGVKQEEVTNNASFVEDLGADSLDTVELVMALEEEFDTEIPDEEAEKITTVQAAIDYINGHQA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6NHT.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6NHT.json new file mode 100644 index 0000000000000000000000000000000000000000..f48ae611acaeb360272b5aadb94792aaa92eb218 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6NHT.json @@ -0,0 +1,42 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "I", + "J", + "K", + "L", + "Q", + "R", + "S", + "T" + ], + "start_res": 1, + "end_res": 319, + "sequence": "MRITTKVGDKGSTRLFGGEEVWKDSPIIEANGTLDELTSFIGEAKHYVDEEMKGILEEIQNDIYKIMGEIGSKGKIEGISEERIAWLLKLILRYMEMVNLKSFVLPGGTLESAKLDVCRTIARRALRKVLTVTREFGIGAEAAAYLLALSDLLFLLARVIEIEQGKKLLEAARAGQDDEVRILMANGADVNAADDVGVTPLHLAAQRGHLEIVEVLLKCGADVNAADLWGQTPLHLAATAGHLEIVEVLLKNGADVNARDNIGHTPLHLAAWAGHLEIVEVLLKYGADVNAQDKFGKTPFDLAIDNGNEDIAEVLQKAA" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E", + "F", + "G", + "H", + "M", + "N", + "O", + "P", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 131, + "sequence": "MPHLVIEATANLRLETSPGELLEQANKALFASGQFGEADIKSRFVTLEAYRQGTAAVERAYLHACLSILDGRDIATRTLLGASLCAVLAEAVAGGGEEGVQVSVEVREMERLSYAKRVVARQRLEHHHHHH" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OFG.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OFG.json new file mode 100644 index 0000000000000000000000000000000000000000..b350ca7cfe26074f29bb72b0ad3f1a346e90bec6 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OFG.json @@ -0,0 +1,28 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P", + "Q", + "R" + ], + "start_res": 1, + "end_res": 83, + "sequence": "GSHMATPWSGYLDDVSAKFDTGVDNLQTQVTEALDKLAAKPSDPALLAAYQSKLSEYNLYRNAQSNTVKAFKDIDAAIIQNFR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OSJ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OSJ.json new file mode 100644 index 0000000000000000000000000000000000000000..63a403ebc474e3c65fa8c1a03a2e5d4bf4996b15 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OSJ.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 140, + "sequence": "MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OVH.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OVH.json new file mode 100644 index 0000000000000000000000000000000000000000..f7b1c3b367e090065e2391408e3fac695166238f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6OVH.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 106, + "sequence": "ADLEHNMHTLNDNLKHIEKADNATTVKDALTKMQAAAQDAWSATPPKLEDKSPDSPEMSDFRCGFWELIGQINAALHLAKQCKVKEAQAAAEQLKTTCNACHQKYR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6PYT.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6PYT.json new file mode 100644 index 0000000000000000000000000000000000000000..814ae6e0e634daad83662d29fa94c4f9c02448db --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6PYT.json @@ -0,0 +1,42 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "M", + "N", + "O", + "P", + "Q", + "R" + ], + "start_res": 1, + "end_res": 386, + "sequence": "MSFFHGVTVTNVDIGARTIALPASSVIGLCDVFTPGAQASAKPNVPVLLTSKKDAAAAFGIGSSIYLACEAIYNRAQAVIVAVGVETAETPEAQASAVIGGISAAGERTGLQALLDGKSRFNAQPRLLVAPGHSAQQAVATAMDGLAEKLRAIAILDGPNSTDEAAVAYAKNFGSKRLFMVDPGVQVWDSATNAARNAPASAYAAGLFAWTDAEYGFWSSPSNKEIKGVTGTSRPVEFLDGDETCRANLLNNANIATIIRDDGYRLWGNRTLSSDSKWAFVTRVRTMDLVMDAILAGHKWAVDRGITKTYVKDVTEGLRAFMRDLKNQGAVINFEVYADPDLNSASQLAQGKVYWNIRFTDVPPAENPNFRVEVTDQWLTEVLDVA" + }, + "a0": { + "name": "a0", + "chain_names": [ + "a", + "b", + "c", + "d", + "e", + "f", + "m", + "n", + "o", + "p", + "q", + "r" + ], + "start_res": 1, + "end_res": 167, + "sequence": "MIPQTLTNTNLFIDGVSFAGDVPSLTLPKLAVKTEQYRAGGMDAPVSIDMGLEAMEAKFSTNGARREALNFFGLADQSAFNGVFRGSFKGQKGASVPVVATLRGLLKEVDPGDWKAGEKAEFKYAVAVSYYKLEVDGREVYEIDPVNGVRAINGVDQLAGMRNDLGL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6QLV.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6QLV.json new file mode 100644 index 0000000000000000000000000000000000000000..646717014793136bc38e43d655f050fed8bfad70 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6QLV.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 230, + "sequence": "MHHHHHHSSGVDLGTENLYQSMSGPERITLAMTGASGAQYGLRLLDCLVQEEREVHFLISKAAQLVMATETDVALPAKPQAMQAFLTEYCGAAAGQIRVFGQNDWMAPPASGSSAPNAMVICPCSTGTLSAVATGACNNLIERAADVALKERRPLVLVPREAPFSSIHLENMLKLSNLGAVILPAAPGFYHQPQSVEDLVDFVVARILNTLGIPQDMLPRHGEQHLVSDE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6QSU.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6QSU.json new file mode 100644 index 0000000000000000000000000000000000000000..4f904b80dd7bff8392c584dcd0215b1dbfea5d0d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6QSU.json @@ -0,0 +1,42 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K", + "M", + "O", + "Q", + "S", + "U", + "W" + ], + "start_res": 1, + "end_res": 238, + "sequence": "MKLTPKELDKLMLHYAGELARKRKEKGIKLNYVEAVALISAHIMEEARAGKKTAAELMQEGRTLLKPDDVMDGVASMIHEVGIEAMFPDGTKLVTVHTPIEANGKLVPGELFLKNEDITINEGKKAVSVKVKNVGDRPVQIGSHFHFFEVNRCLDFDREKTFGKRLDIASGTAVRFEPGEEKSVELIDIGGNRRIFGFNALVDRQADNESKKIALHRAKERGFHGTKSDDNYVKTIKE" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L", + "N", + "P", + "R", + "T", + "V", + "X" + ], + "start_res": 1, + "end_res": 569, + "sequence": "MKKISRKEYVSMYGPTTGDKVRLGDTDLIAEVEHDYTIYGEELKFGGGKTLREGMSQSNNPSKEELDLIITNALIVDYTGIYKADIGIKDGKIAGIGKGGNKDMQDGVKNNLSVGPATEALAGEGLIVTAGGIDTHIHFISPQQIPTAFASGVTTMIGGGTGPADGTNATTITPGRRNLKWMLRAAEEYSMNLGFLAKGNTSNDASLADQIEAGAIGFKIHEDWGTTPSAINHALDVADKYDVQVAIHTDTLNEAGCVEDTMAAIAGRTMHTFHTEGAGGGHAPDIIKVAGEHNILPASTNPTIPFTVNTEAEHMDMLMVCHHLDKSIKEDVQFADSRIRPQTIAAEDTLHDMGIFSITSSDSQAMGRVGEVITRTWQTADKNKKEFGRLKEEKGDNDNFRIKRYLSKYTINPAIAHGISEYVGSVEVGKVADLVLWSPAFFGVKPNMIIKGGFIALSQMGDANASIPTPQPVYYREMFAHHGKAKYDANITFVSQAAYDKGIKEELGLERQVLPVKNCRNITKKDMQFNDTTAHIEVNPETYHVFVDGKEVTSKPANKVSLAQLFSIF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RD7.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RD7.json new file mode 100644 index 0000000000000000000000000000000000000000..936a9b489e3df0404f0d02fd3b275f50c890c19f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RD7.json @@ -0,0 +1,92 @@ +{ + "5F": { + "name": "5F", + "chain_names": [ + "5" + ], + "start_res": 1, + "end_res": 123, + "sequence": "MKLLPESLQQEAATAAVVASWVLWHLDTQLLPTIMREHKLHACWAAAAKRYNEKLFKLNPSYDRVLSLPAVSKNQVLENVFHTAPKAPVEHLEKMVSANSKVYDALNLQSKRVLIWQVKPALF" + }, + "0F": { + "name": "0F", + "chain_names": [ + "0" + ], + "start_res": 1, + "end_res": 82, + "sequence": "MSYSAYFAKAGFQFPAGLSALVAGIVALNVCTGRPTKGTKEISNAEYNATPIGYLQSPDQHPTAFPKVPGMKDVHGSPHHHH" + }, + "MF": { + "name": "MF", + "chain_names": [ + "M" + ], + "start_res": 1, + "end_res": 327, + "sequence": "MSVLSSVSMGSRIGSSLLGRSSAYLAQCGFSTRSNLNGSIDTSSSVFQALSSDNENKPAASPLNVKLPGMSCSSILLPKTSRIAVPFGNQTMAMSSVRDVKTGSLPTNFLTGVYRFWRSQNPAEKPHDPVNDRLLPAVVDASDKRASIGTWATTFFCTIISCNLLGLMPFNEAPTSGLGFATGLGVSVWATATILGLSKTGFKFPGHFIPGGTPWPMAFIFVPLETISYTFRAVSLGVRLWVNMLAGHTLLHILTGMALALPFSLGFFSMVPATFGVCCLLSALVGLEYLVAVLQSGVFSILSTVYVGEFNHDKFIGPAAKIVKKIH" + }, + "3F": { + "name": "3F", + "chain_names": [ + "3" + ], + "start_res": 1, + "end_res": 325, + "sequence": "MRQASRLALSIRQAGNVEAASAVPAMTRQFSAPGSHEHHETPLSKVMPTVVSIPRKVACLALGATKKVVCGLASSGPSQNLVSTFANKVIVEENLVNVAEIDVPFWSYWLSSAGFTSKDAFVKFAEAVKPKVAALSTSDITNLTVAFKRANYYDKDLFTGIEANVSANFTKFETEQLLQIVATFDAFNHSSVAFLDDVADSITYCNHYLAPVRAGADELATLLTYYAKNGHERADLLATVARGFSEVSLGKLSAAQRKDTVLSALKAFQTFGFYPESIEAVIGAALVSPAEYSAEELKEVEAVKVAAENALGGEFVLIQEGAHGH" + }, + "6F": { + "name": "6F", + "chain_names": [ + "6" + ], + "start_res": 1, + "end_res": 151, + "sequence": "MMLRTLTRSSAVAGQAVRLFKTSAAAAEGNSVAGIIKSVNETSGANLLSSLKTIKAQAAPIYPAAASSTGYSTQAKIALFGALSWILYRADGQSKAHEWIVDLNLNVLQAAWLISFSSLIPFRAVYFAFRGMAPATASTLNGLKTFSSISL" + }, + "1F": { + "name": "1F", + "chain_names": [ + "1" + ], + "start_res": 1, + "end_res": 618, + "sequence": "MMRAAQKAKQELPATVLTQTRSYLAPLRSDFTEEITAPKVASASNLVNEWNNKKQATENLMKLLQAYKDIGDAKSEPLLKNHNPRTFEDRDYPVPDFRTQNLKAGDVPKFFDTVISTRASAAIASKDKFWAGRKTEAEAASAKASAAFPRVAVPEWKKGKTVSIENLNTVTDKYAAALVPKRKLALPVLPEGVKKAVEDFAASVGQAKNASEVSELLAKSLAEKAVVTEGGKVVEGFSYVSKAVAAKVIATRRAEVHERLLKLWAKRLLVSPELAIVPLNEFDAQLASKFEGISPKYQELLSAVAQGNKTFAQRLNSSPAFSSFLLKREKAESEVPPSELELEAAQKAAELEDPEVALRTLLGPQMEALGASDLLLSEQIRVITEHRYTPDRLQYKEGMKLADKIAAQEAALKEELKVIYGDNVDVKHFQASPRTPVQQLFDSLKNAAANKERAAKEAAAAASPYLAYAVTKKQEVQADPSNIPFDEVLYPQLSEELLELELSDIREDEIALEKAEEEELWLLTLTQQFKHIQKHFGIDLPHSVVAHMDPLLIKKIDWETTNALEDFDITLDDMGAEDAKEQWGAENLSHHFLPLIRYRRDLARKNGDRYGPDLVNGN" + }, + "9F": { + "name": "9F", + "chain_names": [ + "9" + ], + "start_res": 1, + "end_res": 97, + "sequence": "MAVTSFLGKAFEKYFYDFSAYEQFGLNRFLSSKGQYVALRHVGFVMVGVNVLLAANFPFNPPFPTIGMCPAGWEGTWVCQADKAKALEMYKEWKKSN" + }, + "8F": { + "name": "8F", + "chain_names": [ + "8" + ], + "start_res": 1, + "end_res": 89, + "sequence": "MVLGEVYLKDILRTPPTGAIPANVPHPFQTSFYTYATKKLIPRHWYLLGGFTFTITLYGILDGLRDSGKKKAYDEAIHAGKTPYTAGGH" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 127, + "sequence": "MSVQRLSLGAARCLSAGVARVQASQALVAQKAVAVAPTRAQAAPAEVAQVRSMSVLAASKMVGAGCATIALAGVGAGLGVMFGSLINGAARNPNIAKQLVGYALLGFALTESIALFSLLVVFLILFA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RDB.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RDB.json new file mode 100644 index 0000000000000000000000000000000000000000..3ece96f10fbc09d9e892cd0b29f0b613a9410b2b --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RDB.json @@ -0,0 +1,78 @@ +{ + "XF": { + "name": "XF", + "chain_names": [ + "X", + "Y", + "Z" + ], + "start_res": 1, + "end_res": 574, + "sequence": "MALRYAAGLAKNVVQRQGASLNIARAFAAEPAPAIDAGYVSQVIGPVVDVRFDGELPSILSSLEVEGHSVRLVLEVAQHMGDNTVRCIAMDSTDGLVRGQKVVDTGSPIKVPVGRGTLGRIMNVIGEPVDEQGPIDAADIWSIHREAPEFTEQSTEQEILVTGIKVVDLLAPYQRGGKIGLFGGAGVGKTVLIMELINNVAKAHGGFSVFAGVGERTREGNDLYREMIESGVIKLGAERGNSKCTLVYGQMNEPPGARARVALTGLTVAEYFRDIEGQDVLLFVDNIFRFTQANSEVSALLGRIPSAVGYQPTLATDLGGLQERITTTTKGSITSVQAVYVPADDLTDPAPATTFAHLDATTVLSRSIAELGIYPAVDPLDSTSRMLNPNVIGAEHYNVARGVQKVLQDYKNLQDIIAILGMDELSEEDKLTVARARKIQRFLSQPFQVAEVFTGTPGKYVDLADTISGFQGVLTGKYDDLPEMAFYMVGDIKEVKEKADKMAKDIASRKEADNKKVSEELKDIPSLDKLVSEIKEVVIEEDDGLEEDFKAEALSSETVVLNEEGKSVPLPKKN" + }, + "RF": { + "name": "RF", + "chain_names": [ + "R" + ], + "start_res": 1, + "end_res": 199, + "sequence": "MFGLKRAVTVGRRFISTSAARMEAAAPAGPKEFTEVWNKKAPSTLIVPEFPSNYTAVKAVGEGQVHGDAFPVNFYTPHSILSQAQKDTVVLPGVDGYFGVKASHVPTIAQLKPGVVELHSGAESEKFFVSGGFAFVHPNGVTDICVLEAATLDQVDPAAVKSALAAASAAQPTDEFEQAANRAAIELYSALESAVEAKA" + }, + "QF": { + "name": "QF", + "chain_names": [ + "Q" + ], + "start_res": 1, + "end_res": 74, + "sequence": "MCAPSGPFYRVAGMSYLRYSNICADLLRNVLKEPFKAKAQARQAIHFRQAPYVDGKAGASKVYELENGIPKTAN" + }, + "TF": { + "name": "TF", + "chain_names": [ + "T", + "U", + "V" + ], + "start_res": 1, + "end_res": 562, + "sequence": "MRSPAAFVARSGLFKASLGQSNWAQKAEQMMASVTRTFAADAKALDELRKPKFSSKYLIQHVSQKLIPAVKEWEKSYQPPVIHLGRVLSVGDGIARVYGLKSVQAGELVCFDSGVKGMALNLQADHVGVVVFGNDSVIHQGDLVYRTGQIVNVPIGPGTLGRVTDGLGQPIDGKGPLTNVRSSLVEVKAPGIIARQSVREPLFTGVKAVDALVPIGRGQRELIIGDRQTGKTAVAIDAIIHQKNCNEQVPKAQRVYCVYVAVGQKRSTVAQLVKLFTQTGAMRYTIMVSATASDAAPLQFLAPYSGCAMAEYFRDTGKHGLIIYDDLSKQSVAYRQMSLLLRRPPGREAFPGDVFYLHSRLLERAAKLSKELGGGSLTAFPVIETQAGDVSAYIATNVISITDGQIFLETELFYKGIRPALNVGLSVSRVGSAAQFPGMKQVAGTLKLELAQYREVAAFAQFGSDLDAATQYVLERGARLTEMLKQKQFAPIPIERQTVAVYAATKGFLDKVRVQDIVAAEEAVISQVNPAVFKILKANGKITPALDAHLKAELRKVKLPGA" + }, + "PF": { + "name": "PF", + "chain_names": [ + "P" + ], + "start_res": 1, + "end_res": 229, + "sequence": "MLARVASVALRRAEGKIMPQMVRALSVSAASAAQAELKLPTAPLQLSGTSAQIATLLWQVAAKENQLDKVQDELYQFIELFKQHSELRRLATDPFVPTLVRTKIISSVLKDSGASEITKKLFEALADEGALSALLEVTVNYEELMLAHKKEVYCTVITAEPLDKLERVELTKKAEKFVDAGFKLVMQEKIDKKLLGGFVIEFSDRRVDMSTAKKVEEFNNFVNKLVLSI" + }, + "SF": { + "name": "SF", + "chain_names": [ + "S" + ], + "start_res": 1, + "end_res": 317, + "sequence": "MALRKAVLSLGLSQGVAAEAVLGSGMFNAVQHESVRYASNQAVKQRIRAIKNIGKITKAMKMVAASKMKNAQIAVEQSRGLVDPFVRLFGDFPAVNSNKSVVVAVTSDKGLCGGLNSNITKYTRATLATTESEGKDVVVVSIGDKGRSQLTRIESQRYQLAIADTYKVRVTFGQASLIVEELIKHNPQSYQILFNKFRSAISFKPTVATILSPDLLEKQLEDVTGNSLDAYDIEASHERSDVLRDLTEFHLGVTLYNAMLENNCSEHASRMSAMENSTKSAGEMLGKLTLDYNRKRQATITTELIEIIAGASALMDE" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 127, + "sequence": "MSVQRLSLGAARCLSAGVARVQASQALVAQKAVAVAPTRAQAAPAEVAQVRSMSVLAASKMVGAGCATIALAGVGAGLGVMFGSLINGAARNPNIAKQLVGYALLGFALTESIALFSLLVVFLILFA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RKE.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RKE.json new file mode 100644 index 0000000000000000000000000000000000000000..a1c70c539ddc94abe9a25d69589e48cabbcd99c8 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RKE.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K" + ], + "start_res": 1, + "end_res": 275, + "sequence": "TDTTNSIKHVISPLARQTLQDRDLTRPVAGKRPIRLLPWLQVVKIGGRVMDRGADAILPLVEELRKLLPEHRLLILTGAGVRARHVFSVGLDLGLPVGSLAPLAASEAGQNGHILAAMLASEGVSYVEHPTVADQLAIHLSATRAVVGSAFPPYHHHEFPGSRIPPHRADTGAFLLADAFGAAGLTIVENVDGIYTADPNGPDRGQARFLPETSATDLAKSEGPLPVDRALLDVMATARHIERVQVVNGLVPGRLTAALRGEHVGTLIRTGVRPA" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L" + ], + "start_res": 1, + "end_res": 269, + "sequence": "ANSTAELEELLMQRSLTDPQLQAAAAAAADFRILPDATVIKIGGQSVIDRGRAAVYPLVDEIVAARKNHKLLIGTGAGTRARHLYSIAAGLGLPAGVLAQLGSSVADQNAAMLGQLLAKHGIPVVGGAGLSAVPLSLAEVNAVVFSGMPPYKLWMRPAAEGVIPPYRTDAGCFLLAEQFGCKQMIFVKDEDGLYTANPKTSKDATFIPRISVDEMKAKGLHDSILEFPVLDLLQSAQHVREVQVVNGLVPGNLTRALAGEHVGTIITAS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RO0.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RO0.json new file mode 100644 index 0000000000000000000000000000000000000000..21c4b753489e76f76ccaae85b64b444aea4ee760 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6RO0.json @@ -0,0 +1,54 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "G" + ], + "start_res": 1, + "end_res": 269, + "sequence": "MRCTRAIRQTARTGWLTWLAILAVTAPVTSPAWADDPPATVYKYDSRPPEDVFQNGFTAWGNNDNVLEHLTGRSCQVGSSNSAFVSTSSSRRYTEVYLEHRMQEAVEAERAGRGTGHFIGYIYEVRADNNFYGAASSYFEYVDTYGDNAGRILAGALATYQSGYLAHRRIPPENIRRVTRVYHNGITGETTTTEYSNARYVSQQTRANPNPYTSRRSVASIVGTLVRMAPVVGACMARQAESSEAMAAWSERAGEAMVLVYYESIAYSF" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "H" + ], + "start_res": 1, + "end_res": 226, + "sequence": "MPIDRKTLCHLLSVLPLALLGSHVARASTPGIVIPPQEQITQHGSPYGRCANKTRALTVAELRGSGDLQEYLRHVTRGWSIFALYDGTYLGGEYGGVIKDGTPGGAFDLKTTFCIMTTRNTGQPATDHYYSNVTATRLLSSTNSRLCAVFVRSGQPVIGACTSPYDGKYWSMYSRLRKMLYLIYVAGISVRVHVSKEEQYYDYEDATFETYALTGISICNPGSSLC" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "I" + ], + "start_res": 1, + "end_res": 227, + "sequence": "MLINNKKLLHHILPILVLALLGMRTAQAVAPGIVIPPKALFTQQGGAYGRCPNGTRALTVAELRGNAELQTYLRQITPGWSIYGLYDGTYLGQAYGGIIKDAPPGAGFIYRETFCITTIYKTGQPAADHYYSKVTATRLLASTNSRLCAVFVRDGQSVIGACASPYEGRYRDMYDALRRLLYMIYMSGLAVRVHVSKEEQYYDYEDATFQTYALTGISLCNPAASIC" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "E", + "J", + "K" + ], + "start_res": 1, + "end_res": 152, + "sequence": "MLRRFPTRTTAPGQGGARRSRVRALAWLLASGAMTHLSPALADVPYVLVKTNMVVTSVAMKPYEVTPTRMLVCGIAAKLGAAASSPDAHVPFCFGKDLKRPGSSPMEVMLRAVFMQQRPLRMFLGPKQLTFEGKPALELIRMVECSGKQDCP" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "L" + ], + "start_res": 1, + "end_res": 133, + "sequence": "MQRQAGLPLKANPMHTIASILLSVLGIYSPADVAGLPTHLYKNFTVQELALKLKGKNQEFCLTAFMSGRSLVRACLSDAGHEHDTWFDTMLGFAISAYALKSRIALTVEDSPYPGTPGDLLELQICPLNGYCE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6S5L.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6S5L.json new file mode 100644 index 0000000000000000000000000000000000000000..9cccdfac0ce7c5096e127d2802f72a54c7c3aa26 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6S5L.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 140, + "sequence": "MKAAESLPNIQIKSIAGITEPTILQYFATLNAGEFAATAALFAVDGVMYPPFESGIVGPDAIAAYLQQEAQGIKAEPQQGLAETSEDGHTQVQVSGKAQTSWCGVNVLWLFTLNQEKQIIHTQIKLLASPQELLALRREQ" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SDZ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SDZ.json new file mode 100644 index 0000000000000000000000000000000000000000..100abf0e5f88021c7f064259d7da27b755b73f2a --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SDZ.json @@ -0,0 +1,21 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 127, + "sequence": "GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SQR.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SQR.json new file mode 100644 index 0000000000000000000000000000000000000000..d127ed434921c009ae57c4588a9c749b6ffbcdde --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SQR.json @@ -0,0 +1,62 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 69, + "sequence": "EEIVEPEFPHNAIEPCVICQTRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "E", + "H", + "K" + ], + "start_res": 1, + "end_res": 146, + "sequence": "ALKRIHKELNDLARDPPAQCRAGPVGDDMFHWQATIMGPNDSPYQGGVFFLTIHFPTDYPFKPPKVAFTTRIYHPNINSNGSIKLDILRSQWSPALTISKVLLSICSLLCDPNPDDPLVPEIARIYKTDREKYNRIAREWTQKYAM" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "F", + "L" + ], + "start_res": 1, + "end_res": 77, + "sequence": "SMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "J" + ], + "start_res": 1, + "end_res": 64, + "sequence": "PEFPHNAIEPCVICQTRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 63, + "sequence": "EFPHNAIEPCVICQTRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 76, + "sequence": "MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SSI.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SSI.json new file mode 100644 index 0000000000000000000000000000000000000000..985ea7734e241e354744500921283f704755b9d0 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6SSI.json @@ -0,0 +1,28 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E" + ], + "start_res": 1, + "end_res": 318, + "sequence": "GPVDARPVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVIRGITG" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 121, + "sequence": "QVQLQESGGGLAQAGGSMRLSCIASGRNFFINIMNWYRQAPGKQRELVAQITRAGTTTYADSVKGRFTISRDNAKNTVYLQMSTLQSEDTAVYYCNVGASWGQGTQVTVSSHHHHHHEPEA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6UIW.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6UIW.json new file mode 100644 index 0000000000000000000000000000000000000000..a92df375484e1e6b3ae3d197521c14abe8657f10 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6UIW.json @@ -0,0 +1,21 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K" + ], + "start_res": 1, + "end_res": 331, + "sequence": "MAALIAENFRFLSLFFKSKDVMIFNGLVALGTVGSQELFSVVAFHCPCSPARNYLYGLAAIGVPALVLFIIGIILNNHTWNLVAECQHRRTKNCSAAPTFLLLSSILGRAAVAPVTWSVISLLRGEAYVCALSEFVDPSSLTAREEHFPSAHATEILARFPCKENPDNLSDFREEVSRRLRYESQLFGWLLIGVVAILVFLTKCLKHYCSPLSYRQEAYWAQYRANEDQLFQRTAEVHSRVLAANNVRRFFGFVALNKDDEELIANFPVEGTQPRPQWNAITGVYLYRENQGLPLYSRLHKWAQGLAGNGAAPDNVEMALLPSFESRLVPR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6UWR.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6UWR.json new file mode 100644 index 0000000000000000000000000000000000000000..b6e6ee50fd0d29ff6f341e3ae5995cafdfc065b9 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6UWR.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 667, + "sequence": "LMSDWEDEDLDTDNDNIPDSYERNGYTIKDLIAVKWEDSFAEQGYKKYVSNYLESNTAGDPYTDYEKASGSFDKAIKTEARDPLVAAYPIVGVGMEKLIISTNEHASTDQGKTVSRATTNSKTESNTAGVSVNVGYQNGFTANVTTNYSHTTDNSTAVQDSNGESWNTGLSINKGESAYINANVRYYNTGTAPMYKVTPTTNLVLDGDTLSTIKAQENQIGNNLSPGDTYPKKGLSPLALNTMDQFSSRLIPINYDQLKKLDAGKQIKLETTQVSGNFGTKNSSGQIVTEGNSWSDYISQIDSISASIILDTENESYERRVTAKNLQDPEDKTPELTIGEAIEKAFGATKKDGLLYFNDIPIDESCVELIFDDNTANKIKDSLKTLSDKKIYNVKLERGMNILIKTPTYFTNFDDYNNYPSTWSNVNTTNQDGLQGSANKLNGETKIKIPMSELKPYKRYVFSGYSKDPLTSNSIIVKIKAKEEKTDYLVPEQGYTKFSYEFETTEKDSSNIEITLIGSGTTYLDNLSITELNSTPEILDEPEVKIPTDQEIMDAHKIYFADLNFNPSTGNTYINGMYFAPTQTNKEALDYIQKYRVEATLQYSGFKDIGTKDKEMRNYLGDPNQPKTNYVNLRSYFTGGENIMTYKKLRIYAITPDDRELLVLSVD" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6W6M.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6W6M.json new file mode 100644 index 0000000000000000000000000000000000000000..e7c2af18d193eb8ecc64a7844272321c7c70be51 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6W6M.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 571, + "sequence": "MRNGLKTYVAQTWLTLWVGLALCASSTVFSAEFATTNQLENIDFRVNKEKAAVLIVELASPSAVVDVQKVQEGLNIELLKTDVADDKLYLLDVKDFSTPVESVEVFRKAPSTQLVVTVDGEFQHDYTLKGKYLEVVISKLKADEKPKPKSVLEKEGKLISINFQDIPVRNVLQLIADYNGFNLVVSDSVVGNLTLRLDGVPWQQVLDIILQVKGLDKRVDGNVILIAPKEELDLREKQALEKARLAEELGDLKSEIIKINFAKASDIAAMIGGEGNVNMLSERGSISIDERTNSLLIRELPDNIAVIREIIESLDIPVKQVQIEARIVTVKEGNLEELGVRWGVMSTNGSHSVGGSIESNLWQKGLLADDEFPVDEFLNVNLASTSANASSIAFQVAKLGSGTLLDLELSALQNESKAEIISSPRLITTNKQPAYIEQGTEIPYLESSSSGASTVAFKKAVLSLKVTPQITPDNRLVLDLSVTQDRRGETVKTGTGEAVSIDTQRIGTQVLVNNGETVVLGGIFQHSINNSVDKVPLLGDLPVLGALFRRTYEQMGKSELLIFVTPKVVIQ" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6WBN.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6WBN.json new file mode 100644 index 0000000000000000000000000000000000000000..c5767f971927c9256ee19af054d720ea8c416985 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6WBN.json @@ -0,0 +1,24 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L", + "M", + "N" + ], + "start_res": 1, + "end_res": 373, + "sequence": "MAIAQLATEYVFSDFLLKEPTEPKFKGLRLELAVDKMVTCIAVGLPLLLISLAFAQEISIGTQISCFSPSSFSWRQAAFVDSYCWAAVQQKNSLQSESGNLPLWLHKFFPYILLLFAILLYLPPLFWRFAAAPHICSDLKFIMEELDKVYNRAIKAAKSARDLDMRDGACSVPGVTENLGQSLWEVSESHFKYPIVEQYLKTKKNSNNLIIKYISCRLLTLIIILLACIYLGYYFSLSSLSDEFVCSIKSGILRADSTVPDQFQCKLIAVGIFQLLSVINLVVYVLLAPVVVYTLFVPFRQKTDVLKVYEILPTFDVLHFKSEGYNDLSLYNLFLEENISEVKSYKCLKVLENIKSSGQGIDPMLLLTNLGMI" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6X04.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6X04.json new file mode 100644 index 0000000000000000000000000000000000000000..44854753d808e49253c2ebcd6e2c587b581fef8d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6X04.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "C", + "E", + "G", + "I", + "K" + ], + "start_res": 1, + "end_res": 428, + "sequence": "GFDNSKVFTENNRYIVKTLQTDYSSGFSNDDELNGYIDMQIGYGLVNDHKKVYIWNIHSTQKDTPYITVPFRSDDNDEIAVAPRCILTFPATMDESPLALNPNDQDETGGLIIIKGSKAIYYEDINSINNLNFKLSEKFSHELELPINSSGGEKCDLMLNCEPAGIVLSTNMGRIFFITIRNSMGKPQLKLGKLLNKPFKLGIWSKIFNTNSSVVSLRNGPILGKGTRLVYITTNKGIFQTWQLSATNSHPTKLIDVNIYEAILESLQDLYPFAHGTLKIWDSHPLQDESSQLFLSSIYDSSCNETYYILSTIIFDSSSNSFTIFSTYRLNTFMESITDTKFKPKIFIPQMENANDTNEVTSILVMFPNAVVITQVNSKLDSSYSMRRKWEDIVSLRNDIDIIGSGYDSKSLYVLTKQMGVLQFFVKE" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D", + "F", + "H", + "J", + "L" + ], + "start_res": 1, + "end_res": 118, + "sequence": "QVQLVESGGGLVQAGGSLRLSCAASGSIGSLDAMAWYRRAPGKQRERVASISRYGTYYVDSVKGRFTISRDNAKNTVYLQMNSLKPEDTGVYYCKGVMEVGGVIDEYWGQGTQVTVSS" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6YBQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6YBQ.json new file mode 100644 index 0000000000000000000000000000000000000000..d6d08a81a4349531313f9f348a91be41554b8c0e --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6YBQ.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F" + ], + "start_res": 1, + "end_res": 510, + "sequence": "MKDILEKLEERRAQARLGGGEKRLEAQHKRGKLTARERIELLLDHGSFEEFDMFVQHRSTDFGMEKQKIPGDGVVTGWGTVNGRTVFLFSKDFTVFGGSSSEAHAAKIVKVQDMALKMRAPIIGIFDAGGARIQEGVAALGGHGEVFRRNVAASGVIPQISVIMGPCAGGDVYSPAMTDFIFMVRDTSYMFVTGPDVVKTVTNEVVTAEELGGAKVHTSKSSIADGSFENDVEAILQIRRLLDFLPANNIEGVPEIESFDDVNRLDKSLDTLIPDNPNKPYDMGELIRRVVDEGDFFEIQAAYARNIITGFGRVEGRTVGFVANQPLVLAGVLDSDASRKAARFVRFCNAFSIPIVTFVDVPGFLPGTAQEYGGLIKHGAKLLFAYSQATVPLVTIITRKAFGGAYIVMASKHVGADLNYAWPTAQIAVMGAKGAVEIIFRAEIGDADKVAERTKEYEDRFLSPFVAAERGYIDEVIMPHSTRKRIARALGMLRTKEMEQPRKKHDNIPL" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 667, + "sequence": "MFDKILIANRGEIACRIIKTAQKMGIKTVAVYSDADRDAVHVAMADEAVHIGPAPAAQSYLLIEKIIDACKQTGAQAVHPGYGFLSERESFPKALAEAGIVFIGPNPGAIAAMGDKIESKKAAAAAEVSTVPGFLGVIESPEHAVTIADEIGYPVMIKASAGGGGKGMRIAESADEVAEGFARAKSEASSSFGDDRVFVEKFITDPRHIEIQVIGDKHGNVIYLGERECSIQRRNQKVIEEAPSPLLDEETRRKMGEQAVALAKAVNYDSAGTVEFVAGQDKSFYFLEMNTRLQVEHPVTEMITGLDLVELMIRVAAGEKLPLSQDQVKLDGWAVESRVYAEDPTRNFLPSIGRLTTYQPPEEGPLGGAIVRNDTGVEEGGEIAIHYDPMIAKLVTWAPTRLEAIEAQATALDAFAIEGIRHNIPFLATLMAHPRWRDGRLSTGFIKEEFPEGFIAPEPEGPVAHRLAAVAAAIDHKLNIRKRGISGQMRDPSLLTFQRERVVVLSGQRFNVTVDPDGDDLLVTFDDGTTAPVRSAWRPGAPVWSGTVGDQSVAIQVRPLLNGVFLQHAGAAAEARVFTRREAELADLMPVKENAGSGKQLLCPMPGLVKQIMVSEGQEVKNGEPLAIVEAMKMENVLRAERDGTISKIAAKEGDSLAVDAVILEFA" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6Z16.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6Z16.json new file mode 100644 index 0000000000000000000000000000000000000000..e7c5573b58121e84b5859a881a9e689f7487e2ad --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6Z16.json @@ -0,0 +1,72 @@ +{ + "GF": { + "name": "GF", + "chain_names": [ + "G", + "g" + ], + "start_res": 1, + "end_res": 119, + "sequence": "MSSNVGTIANALVVVLILLGAVLTLLSAVGAIRLPDVYTRSHAISKSTTLGIMCILLGAFLHFFIENNHFNSRLLLGIVFIFMTSPVAAHLISRAAYYANVERWEGTVRDDLKQKAGGK" + }, + "FF": { + "name": "FF", + "chain_names": [ + "F", + "f" + ], + "start_res": 1, + "end_res": 91, + "sequence": "MMLNIALVILSLAMVGFLYRVVKGPSTADRIIALDAMGITLAGIVAIVSMLLNTSAFLDVILLIGILAFVGTVAFAKFLEKGVVIERGNDR" + }, + "DF": { + "name": "DF", + "chain_names": [ + "D", + "d" + ], + "start_res": 1, + "end_res": 490, + "sequence": "MSNLLLLPIVIPLVTAIVLIFFPKHVFWQRVVSLAATVGLVVASGALLHRVHTDGIQTLNVGNWPAPFGITLVSDSLSALLVLTTSIIALACLVYSFYAIGHKRETFYYYSFFQFLIVGVNGAFTTGDLFNLFVFFEVMLMSSYVLLVLGGTKIQLRETIKYTLVNVISSALFVVAVAYLYAVTGTLNMAHLADRINALGSSPILTVIAVLFIIVFGLKGAIFPLYFWLPGAYYAPPTPVLALFGGLLTKVGVYSILRTFTLLFTHDAAYTHTLLAWLALGTIIIGVIGAVAYNDMRYIVIYNIIAAVGVMIFGISIMTPESVEGTIFYLLQDMVMKAMLFLFVGIIFSITRSNDIRSFSGLITSYPLLGWAFFIAALSLAGIPPLSGFIGKLLIVKASFDAQLIFEAIVILLSSLLVLYSVMKIFMNGFWGEKKGFEQKQVDGRLFPVLFLLVLSVAYGIGIEFVRPFVLDAVNVLVDPSMYIEAVLKE" + }, + "EF": { + "name": "EF", + "chain_names": [ + "E", + "e" + ], + "start_res": 1, + "end_res": 158, + "sequence": "MAFQILLNVILAFVWMFLTVSFDGASFLVGYMIGLFILFILRRFFHSRFYLVPVFVIIKLLFIFFKELILSNIAVAKVVMQRSLTIQPAIFALPTELKKEWEITVLAMLITLTPGTLVLDVSDDGSTLYIHALNSPDVHEAIESIKQSFEKTIMEVSK" + }, + "BF": { + "name": "BF", + "chain_names": [ + "B", + "b" + ], + "start_res": 1, + "end_res": 140, + "sequence": "MKRNDVILRTTTAVVTPIIVLFSVQLFFAGHYYPGGGFIGGLMTAGAIVLLLLAFDIETVRKMVPINYKWLVAIGLLFAVGTGMSSMFLDRPFLTHAYKYVHLPLLDHTSLHTAVLFDLGVYFVVVGVTMIIIETIGESD" + }, + "CF": { + "name": "CF", + "chain_names": [ + "C", + "c" + ], + "start_res": 1, + "end_res": 109, + "sequence": "MELLMIVVIGCLFAAATYLLLSKSLLRIIIGTGLLSHGAHLLLLTMGGLKAGAPPLLGEKASRYVDPLPQALILTAIVISFGVTAFFLVLAYRSYQEIGTDHMEGMKGD" + }, + "AF": { + "name": "AF", + "chain_names": [ + "A", + "a" + ], + "start_res": 1, + "end_res": 821, + "sequence": "MLKKNETFYTYCSYKKEDGYVRRGLIVLPTLHIAMFAPFLLALLVPFFYKCIRSLHVGWFVFPLPIALFVYFLSYIDDVRNDEVIRATMPWIPSLRISFDAYVDGLSLLFALLITGIGSLVVLYSIYYLQKGKEPLGNFYVYLLLFMGAMLGVVLSDHLIALYMFWELTSISSFLLIAYWFKRDRSRYGAQKSMLITMFGGLLMLGGFVALAIAGGTYNIRELVHTPLTEHPLFIPALVLILFGAFTKSAQFPFYIWLPDAMEAPTPVSAYLHSATMVKAGIYVIARLTPIFAVSSVWVWTVALVGLVTLCWASFLASKQTDLKAILAYSTVSQLGLITSLLGIGGLSFHYDGMGENVFMVAVLAAIFHLFNHATFKGSLFMVVGIVDHETGTRDIRRLGGLMTIMPITFTIALIGSLSMAGLPPFNGFLSKEMFFTAMLRAKDVAGWAVILPVVAWVASIFTFLYSALLVSRTFFGTYKPHVLKKEAHEAPFGMLIAPIVLASLVVFIGFVPNVLSDSVLAPAVYAVLYGLFAPNEALDVHISHWHGFTPELFMTIGVLLFGLVLYRTFPKWKKIYYRLSERMSLNFFYDQSFVWMERGARSFISRVMNGSMRTYLMYIFTSLVALLLFTIGWHEQWHIDLSRLAHVRVYEVVLAIGILAATVTTVIAKSRLTAIVSLGAVGYAVALFFVLFRAPDLALTQLVIETISVALFLLCFYHLPKFTQKQESVRFHLGNALVSLAVGMTMSIIAFLAYAGKHFDSISQYYVDNTYEKAAGKNMVNVILVDFRGFDTLFEICVLAIAALGIYAMVKLRLAKEEER" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6Z1F.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6Z1F.json new file mode 100644 index 0000000000000000000000000000000000000000..abcddcb98ad03cd48dc23a069dd8bee28658bdce --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6Z1F.json @@ -0,0 +1,48 @@ +{ + "10": { + "name": "10", + "chain_names": [ + "1", + "2", + "3", + "4", + "5", + "6" + ], + "start_res": 1, + "end_res": 290, + "sequence": "SYYIAPRFLDKLAVHITKNFLNIPGVRVPLILGIHGRKGEGKTFQCELAFEKMGIEVTLISGGELESPDAGDPARLIRLRYRETAELIKVRGKMCVLMINDLDAGAGRFDEGTQYTVNTQLVNATLMNIADNPTDVQLPGSYDSNPIRRVPIIVTGNDFSTLYAPLIRDGRMEKFYWEPNRDDKVGIVGGIFAEDGLSQREIEQLVDTFPKQSIDFFSALRSRIYDIQIRDFIHKVGFERISLRVVNSLEAPPEFKKPDFSLAHLIESGNLVLGEQQRVDNSQLVDEYNR" + }, + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H" + ], + "start_res": 1, + "end_res": 476, + "sequence": "MSYAQTKTQTKSGYKAGVQDYRLTYYTPDYTPKDTDILAAFRVTPQPGVPFEEAAAAVAAESSTGTWTTVWTDLLTDLDRYKGRCYDIEPVPGEDNQFIAYIAYPLDLFEEGSITNVLTSIVGNVFGFKALRALRLEDIRFPVAYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSAPFQRWRDRFLFVADAITKAQAETGEIKGHYLNVTAPTCEEMLKRAEYAKELKQPIIMHDYLTAGFTANTTLARWCRDNGVLLHIHRAMHAVIDRQKNHGIHFRVLAKALRLSGGDHIHTGTVVGKLEGERGITMGFVDLLRENYVEQDKSRGIYFTQDWASLPGVMAVASGGIHVWHMPALVEIFGDDSVLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRNLAREGNDVIREAAKWSPELAVACELWKEIKFEFEAMDTV" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I", + "J", + "K", + "L", + "M", + "N", + "O", + "P" + ], + "start_res": 1, + "end_res": 109, + "sequence": "MQTLPKERRYETLSYLPPLTDVQIEKQVQYILSQGYIPAVEFNEVSEPTELYWTLWKLPLFGAKTSREVLAEVQSCRSQYPGHYIRVVGFDNIKQCQILSFIVHKPSRY" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZEE.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZEE.json new file mode 100644 index 0000000000000000000000000000000000000000..86ba42993a7e7aa28284f1058872ef6aaf5ed780 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZEE.json @@ -0,0 +1,30 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "I", + "K", + "P", + "Q" + ], + "start_res": 1, + "end_res": 299, + "sequence": "GHMGSLNLDSIIGRLLEVQGSRPGKNVQLTENEIRGLCLKSREIFLSQPILLELEAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVQGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPAD" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "D", + "U", + "V", + "W", + "X" + ], + "start_res": 1, + "end_res": 78, + "sequence": "GPLGSPTVEELRERKILIRFSDYVEVADAQDYDRRADKPWTRLTAADKAAIRKELNEFKSTEMEVHELSRHLTRFHRP" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZK9.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZK9.json new file mode 100644 index 0000000000000000000000000000000000000000..a3bea6a016b588939d2d360a279d4494be17dbbe --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZK9.json @@ -0,0 +1,164 @@ +{ + "10": { + "name": "10", + "chain_names": [ + "1" + ], + "start_res": 1, + "end_res": 464, + "sequence": "MLAARRLLGGSLPARVSVRFSGDTTAPKKTSFGSLKDEDRIFTNLYGRHDWRLKGAQSRGDWYKTKEILLKGPDWILGEVKTSGLRGRGGAGFPTGLKWSFMNKPSDGRPKYLVVNADEGEPGTCKDREIIRHDPHKLVEGCLVGGRAMGARAAYIYIRGEFYNEASNLQVAIREAYEAGLIGKNACGSGYDFDVFVVRGAGAYICGEETALIESIEGKQGKPRLKPPFPADVGVFGCPTTVANVETVAVSPTICRRGGAWFASFGRERNSGTKLFNISGHVNNPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCETVLMDFDALIQAQTGLGTAAVIVMDRSTDIVKAIARLIEFYKHESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICALGDGAAWPVQGLIRHFRPELEERMQRFAQQHQARQAAS" + }, + "20": { + "name": "20", + "chain_names": [ + "2" + ], + "start_res": 1, + "end_res": 246, + "sequence": "MPVLQYEHLEECIRWGKHIRNLHKTAVQNGAGGALFVHRDTPKNNPETPFDFTPENYKRIEAIVKNYPEGHKAAAVLPVLDLAQRQNGWLPISAMNKVAEILQVPPMRVYEVATFYTMYNRKPVGKYHIQVCTTTPCMLRNSDSILEAIQKKLGIKVGETTPDKLFTLIEVECLGACVNAPMVQINDNYYEDLTPKDIEEIIDELKAGKIPKPGPRSGRFSCEPAGGLTSLTEPPKGPGFGVQAGL" + }, + "30": { + "name": "30", + "chain_names": [ + "3" + ], + "start_res": 1, + "end_res": 727, + "sequence": "MLRIPVRKALVGLSKSSKGCVRTTATAASNLIEVFVDGQSVMVEPGTTVLQACEKVGMQIPRFCYHERLSVAGNCRMCLVEIEKAPKVVAACAMPVMKGWNILTNSEKTKKAREGVMEFLLANHPLDCPICDQGGECDLQDQSMMFGSDRSRFLEGKRAVEDKNIGPLVKTIMTRCIQCTRCIRFASEIAGVDDLGTTGRGNDMQVGTYIEKMFMSELSGNIIDICPVGALTSKPYAFTARPWETRKTESIDVMDAVGSNIVVSTRTGEVMRILPRMHEDINEEWISDKTRFAYDGLKRQRLTEPMVRNEKGLLTHTTWEDALSRVAGMLQSCQGNDVAAIAGGLVDAEALIALKDLLNRVDSDTLCTEEVFPTAGAGTDLRSNYLLNTTIAGVEEADVVLLVGTNPRFEAPLFNARIRKSWLHNDLKVALIGSPVDLTYRYDHLGDSPKILQDIASGSHPFSQVLQEAKKPMVVLGSSALQRNDGAAILAAVSNIAQKIRTSSGVTGDWKVMNILHRIASQVAALDLGYKPGVEAIRKNPPKMLFLLGADGGCVTRQDLPKDCFIVYQGHHGDVGAPIADVILPGAAYTEKSATYVNTEGRAQQTKVAVMPPGLAREDWKIIRALSEIAGMTLPYDTLDQVRNRLEEVSPNLVRYDDVEGANYFQQASELSKLVNQQLLADPLVPPQLTIKDFYMTDSISRASQTMAKCVKAVTEGAHAVEEPSIC" + }, + "40": { + "name": "40", + "chain_names": [ + "4" + ], + "start_res": 1, + "end_res": 463, + "sequence": "MAALRALRRLRGAAAQVLRPGAGARLPIQPSRGARQWQPDVEWAEQYGGAVMYPTKETAHWKPPPWNDVDPPKDTLVSNLTLNFGPQHPAAHGVLRLVMELSGEMVRKCDPHIGLLHRGTEKLIEYKTYLQALPYFDRLDYVSMMCNEQAYSLAVEKLLNIQPPPRAQWIRVLFGEITRLLNHIMAVTTHALDIGAMTPFFWMFEEREKMFEFYERVSGARMHAAYVRPGGVHQDLPLGLMDDIYEFSKNFSLRIDELEEMLTNNRIWRNRTVDIGVVTAEDALNYGFSGVMLRGSGIQWDLRKTQPYDVYDQVEFDVPIGSRGDCYDRYLCRVEEMRQSIRIISQCLNKMPPGEIKVDDAKVSPPKRAEMKTSMESLIHHFKLYTEGYQVPPGATYTAIEAPKGEFGVYLVSDGSSRPYRCKIKAPGFAHLAGLDKMSKGHMLADVVAIIGTQDIVFGEVDR" + }, + "50": { + "name": "50", + "chain_names": [ + "5" + ], + "start_res": 1, + "end_res": 266, + "sequence": "PVKMAAAAARGCWQRLVGSAAPARVAGRPSVLLLPVRRESASADTRPTVRPRNDVAHKQLSAFGEYVAEILPKYVQQVQVSCFSELEICIHPDGVIPVLTFLRDHSNAQFKSLADLTAVDIPTRQNRFEIVYNLLSLRFNSRIRVKTYTDELTPVESSVSVYKAANWYEREIWDMFGVFFANHPDLRRILTDYGFEGHPFRKDFPLSGYVELRYDDEVKRVVAEPVELAQEFRKFDLNSPWEAFPAYRQPPESLKLEAGDKKPEAK" + }, + "60": { + "name": "60", + "chain_names": [ + "6" + ], + "start_res": 1, + "end_res": 223, + "sequence": "MLPLKFPGRGGAAPRLFHPILAVRSGMGAALQVRGVHSSMAADSPSSTQPAVSQARAVVPKPAALPSSRGEYVVAKLDDLINWARRSSLWPMTFGLACCAVEMMHMAAPRYDMDRFGVVFRASPRQSDVMIVAGTLTNKMAPALRKVYDQMPEPRYVVSMGSCANGGGYYHYSYSVVRGCDRIVPVDIYVPGCPPTAEALLYGILQLQKKIKREKRLRIWYRR" + }, + "90": { + "name": "90", + "chain_names": [ + "9" + ], + "start_res": 1, + "end_res": 217, + "sequence": "MRKPKMRCLTMPVLLRALAQAQAARAGHASGRGLHSSAVAATYKYVNLREPSMDMKSVTDRAAQTLLWTELIRGLGMTLSYLFREPATINYPFEKGPLSPRFRGEHALRRYPSGEERCIACKLCEAVCPAQAITIEAEPRADGSRRTTRYDIDMTKCIYCGFCQEACPVDAIVEGPNFEFSTETHEELLYNKEKLLNNGDKWEAEIAANIQADYLYR" + }, + "a0": { + "name": "a0", + "chain_names": [ + "a" + ], + "start_res": 1, + "end_res": 109, + "sequence": "MAASLLLRQGRPGTLKTVLLEAGVFRGLAPAVSLSAESGKNEKGLPPNPKKQSPPKKPASAAPTEPFDNTTYKNLQHHDYSTYTFLDLNLDLSKFRMPQPSSGRESPRH" + }, + "b0": { + "name": "b0", + "chain_names": [ + "b" + ], + "start_res": 1, + "end_res": 124, + "sequence": "MAAAVTFLRLLGRGGAVTRGLPGGARCFGVRTSPTGEKVTHTGQVYDDEDYRRVRFVGRQKEVNENFAIDLIAEQPVSQVGSRVISCDGGGGALGHPRVYINLDKETKTGTCGYCGLQFRQQHH" + }, + "c0": { + "name": "c0", + "chain_names": [ + "c" + ], + "start_res": 1, + "end_res": 170, + "sequence": "MSVALRQALWGRRVGTVAAVSVSKVSTRSLSTSTWRLAQDQTRDTQLITVDEKLDITTLTGVPEEHIKTRKARIFVPARNNMQSGVNNTKKWKMEFDTRERWENPLMGWASTADPLSNLVLTFSTKEDAIAFAEKNGWSYDVEERKVPKPKSKSYGANFSWNKRTRVSTK" + }, + "d0": { + "name": "d0", + "chain_names": [ + "d" + ], + "start_res": 1, + "end_res": 380, + "sequence": "MAAAVHLRVVRVLPMSRSSVPALAASVFHSPPQRQLHHAVIPHGKGGRSSVSGIVATVFGATGFLGRYLVNHLGRMGSQVIVPYRCEPYDTMHLRPMGDLGQIIFMDWNGRDKDSIRRAVEHSNVVINLVGREWETKNFDFEDVFVKIPQAIAQVSKEAGVEKFIHISHLNADIKSSSKYLRNKAVGEKEVRETFPEATIIKPADIFGREDRFLNYFANIRWFGGVPLISLGKKTVKQPVYIVDVTKGIINAIKDPDARGKTFAFVGPNRYLLFDLVQYVFAVAHRPFLPYPMPHFAYRWIGRLFEISPFEPWTTRDKVERIHTTDRTLPHLPGLEDLGVQATPLELKAIEVLRRHRTYRWLSSEIEDVQPAKTVPASGP" + }, + "e0": { + "name": "e0", + "chain_names": [ + "e" + ], + "start_res": 1, + "end_res": 99, + "sequence": "MAAAAAIRGVRGKLGLREIRIHLCQRSPGSQGVRDFIEKRYVELKKANPDLPILIRECSDVQPKLWARYAFGQEKNVSLNNFSADQVTRALENVLSSKA" + }, + "f0": { + "name": "f0", + "chain_names": [ + "f" + ], + "start_res": 1, + "end_res": 116, + "sequence": "MAGLLKKTTGLVGLAVCETPHERLKILYTKILDVLGHIPKNAAYRKYTEQITNEKLSIVKAEPDVKKLEEQLQGGQIEEVILQAENELSLARKMIQWKPWEPLVEEPPASQWKWPI" + }, + "g0": { + "name": "g0", + "chain_names": [ + "g" + ], + "start_res": 1, + "end_res": 140, + "sequence": "NGVELGSDFLSKMAASGLRQAAVAASTSVKPIFSRDMNEAKRRVRELYRAWYREVPNTVHLFQLDISVKQGRDKVREMFKKNAHVTDPRVVDLLVIKGKMELEETINVWKQRTHVMRFFHETEAPRPKDFLSKFYVGHDP" + }, + "h0": { + "name": "h0", + "chain_names": [ + "h" + ], + "start_res": 1, + "end_res": 114, + "sequence": "KMASATRLIQGLRNWASGRDLQAKLQLRYQEISKRTQPPPKLPVGPSHRLSNNYYCARDGRREAMPPSIVMSSQKVLVAGKPAESSAVAASEKKAVSPAPPIKRWELSQDEPYL" + }, + "i0": { + "name": "i0", + "chain_names": [ + "i" + ], + "start_res": 1, + "end_res": 145, + "sequence": "MELLQVLKRGLQQVSGHGGLRGYLRVLFRANDVRVGTLVGEDKYGNKYYEDNKQFFGRHRWVIYTTEMNGKNTFWDVDGSMVPPEWHRWLHCMTDDPPTVKPPTARKFIWTNHKFNLSGTPQQYVPYSTTRKKIQEWVPPSTPYK" + }, + "j0": { + "name": "j0", + "chain_names": [ + "j" + ], + "start_res": 1, + "end_res": 157, + "sequence": "VEVKDFYTTNYQTAVSFSPLGPMPSMALMAVSLSGANVPKSGGRPEESRVPVLTQRKVPGRVTPLCRQYSDAPPLTLEGIKDRVLYVLKLYDKIDPEKLSVNSHFMKDLGLDSLDQVEIIMAMEDEFGFEIPDIDAEKLMCPQEIVDYIADKKDVYE" + }, + "q0": { + "name": "q0", + "chain_names": [ + "q" + ], + "start_res": 1, + "end_res": 144, + "sequence": "MAASKVKQDMPPVGGYGPIDYKRNLPRRGLSGYSMFAVGIGALLFGYWSMMRWNRERRRLQIEDFEARIALMPLLQAEKDRRVLQMLRENLEEEATIMKDVPGWKVGESVFHTTRWVTPMMGELYGLRTGEEILSSTYGFIWYT" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZKB.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZKB.json new file mode 100644 index 0000000000000000000000000000000000000000..3e5812b8ecef33f08afc1d565d0111f9eeadcfa4 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/6ZKB.json @@ -0,0 +1,263 @@ +{ + "40": { + "name": "40", + "chain_names": [ + "4" + ], + "start_res": 1, + "end_res": 457, + "sequence": "MAALRALRRLRGAAAQVLRPGAGARLPIQPSRGARQWQPDVEWAEQYGGAVMYPTKETAHWKPPPWNDVDPPKDTLVSNLTLNFGPGVLRLVMELSGEMVRKCDPHIGLLHRGTEKLIEYKTYLQALPYFDRLDYVSMMCNEQAYSLAVEKLLNIQPPPRAQWIRVLFGEITRLLNHIMAVTTHALDIGAMTPFFWMFEEREKMFEFYERVSGARMHAAYVRPGGVHQDLPLGLMDDIYEFSKNFSLRIDELEEMLTNNRIWRNRTVDIGVVTAEDALNYGFSGVMLRGSGIQWDLRKTQPYDVYDQVEFDVPIGSRGDCYDRYLCRVEEMRQSIRIISQCLNKMPPGEIKVDDAKVSPPKRAEMKTSMESLIHHFKLYTEGYQVPPGATYTAIEAPKGEFGVYLVSDGSSRPYRCKIKAPGFAHLAGLDKMSKGHMLADVVAIIGTQDIVFGEVDR" + }, + "A0": { + "name": "A0", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 115, + "sequence": "MNLMITLLTNFTLATLLVTIAFWLPQLNVYSEKTSPYECGFDPMGSARLPFSMKFFLVAITFLLFDLEIALLLPLPWASQTTNLNTMLTMALLLIFLLAVSLAYEWTQKGLEWTE" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 318, + "sequence": "MFMINVLTLIIPILLAVAFLTLVERKVLGYMQFRKGPNVVGPYGLLQPIADAIKLFIKEPLRPATSSISMFILAPILALTLALTMWIPLPMPYPLINMNLGVLFMLAMSSLAVYSILWSGWASNSKYALIGALRAVAQTISYEVTLAIILLSVLLMNGSFTLSTLIITQEQVWLIFPAWPLAMMWFISTLAETNRAPFDLTEGESELVSGFNVEYAAGPFALFFMAEYANIIMMNIFTTTLFLGAFHNPYMPELYTINFTIKSLLLSITFLWIRASYPRFRYDQLMHLLWKNFLPLTLALCMWHVSLPILLSSIPPQT" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 175, + "sequence": "MMTYIVFILSIIFVMGFVGFSSKPSPIYGGLGLIVSGGVGCGIVLNFGGSFLGLMVFLIYLGGMMVVFGYTTAMATEQYPEVWVSNKVVLGTFITGLLMEFLMVYYVLKDKEVEIVFKFNGMGDWVIYDTGDSGFFSEEAMGIAALYSYGTWLVIVTGWSLLIGVVVIMEITRGN" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 98, + "sequence": "MSLVYMNIMMAFTVSLTGLLMYRSHLMSSLLCLEGMMLSLFILATLMILNSHFTLASMMPIILLVFAACEAALGLSLLVMVSNTYGTDYVQNLNLLQC" + }, + "L0": { + "name": "L0", + "chain_names": [ + "L" + ], + "start_res": 1, + "end_res": 606, + "sequence": "MNLFSSLTLVTLILLTMPIAAINFNTHKFTNYPLYVKTTISCAFITSMIPTMMFIHTGQEMIISNWHWLTIQTLKLSLSFKMDFFSMMFVPVALFVTWSIMEFSMWYMHSDPNINQFFKYLLLFLITMLILVTANNLFQLFIGWEGVGIMSFLLIGWWYGRTDANTAALQAILYNRIGDIGFILAMAWFLINLNTWDLQQIFMLNPNDSNLPLMGLILAATGKSAQFGLHPWLPSAMEGPTPVSALLHSSTMVVAGIFLLIRFYPLTENNKFGQSIMLCLGAMTTLFTAMCALTQNDIKKIIAFSTSSQLGLMMVTIGINQPHLAFLHICTHAFFKAMLFMCSGSIIHSLNDEQDIRKMGGLFKAMPFTTTALIIGSLALTGMPFLTGFYSKDLIIESANTSYTNAWALLMTLVATSFTAIYSTRIIFFALLGQPRFPTLININENNPFLINSIKRLLIGSLFAGFIISNNIPPMTIPQMTMPHYLKMTALTVTILGFILALEISNTTHYLKFNYPSNTFKFSNLLGYYPTIMHRLTPYMNLTMSQKSASSLLDLIWLETILPKTISLAQMKMSTTITSQKGLIKLYFLSFLITILISTTLLNFHE" + }, + "M0": { + "name": "M0", + "chain_names": [ + "M" + ], + "start_res": 1, + "end_res": 459, + "sequence": "MLKYIIPTMMLMPLTWLSKNSMIWINTTLHSLLISLTSLLLLNQFGDNSLNFSLTFFSDSLSTPLLILTMWLLPLMLMASQHHLSKENLARKKLFISMLILLQLFLIMTFTATELIFFYIMFEATLVPTLIIITRWGNQTERLNAGLYFLFYTLAGSLPLLVALIYIQNTMGSLNFLILQYWVQPMPNSWSNTFMWLACMMAFMVKMPLYGLHLWLPKAHVEAPIAGSMVLAAILLKLGGYGMMRITLLLNPITDFMAYPFIMLSLWGMIMTSSICLRQTDLKSLIAYSSVSHMALVIVAILIQTPWSYMGATALMIAHGLTSSMLFCLANSNYERVHSRTMILARGLQTLLPLMAAWWLLASLTNLALPPSINLIGELFVVMSTFSWSNITIILMGLNMVITALYSLYMLITTQRGKHTHHINNILPSFTRENALMSLHMLPLLLLSLNPKIILGPLY" + }, + "N0": { + "name": "N0", + "chain_names": [ + "N" + ], + "start_res": 1, + "end_res": 347, + "sequence": "MNPIILIIILMTVMLGTIIVMISTHWLLIWIGFEMNMLAIIPIMMKKHNPRATEASTKYFLTQSTASMLLMMAIIINLMFSGQWTVMKLFNPMASMLMTMALAMKLGMAPFHFWVPEVTQGIPLSSGLILLTWQKLAPMSVLYQILPSINLDLILTLSILSITIGGWGGLNQTQLRKIMAYSSIAHMGWMTAVLLYNPTMTLLNLIIYIIMTSTMFTLFMANSTTTTLSLSHTWNKAPIMTILVLITLLSMGGLPPLSGFMPKWMIIQEMTKNDSIILPTLMAITALLNLYFYMRLTYSTALTMFPSTNNMKMKWQFPTTKRMTLLPTMTVLSTMLLPLTPILSILE" + }, + "V0": { + "name": "V0", + "chain_names": [ + "V" + ], + "start_res": 1, + "end_res": 141, + "sequence": "MAKTLLHQYWDIPEGTECHRKTYAATSIGGASGLVVSAYSVALKTPTSFLEGVARTGRYTFTAAAIGAIFGLTSCISAQVREKPDDPLNYLIGGCAGGLTLGARTRSYGIGAAACAYMGLTAALVKMGQLEGWKVFAEPKV" + }, + "W0": { + "name": "W0", + "chain_names": [ + "W" + ], + "start_res": 1, + "end_res": 189, + "sequence": "MAAMSLLHRASVSAVVALSGRRLGTRLGFGGFLTRDFPKTVAPVRHSGDHGKRLFIIKPSGFYDKRFLKLLRFYILLTGIPVVIGITLINVFIGEAELAEIPEGYVPEHWEYFKHPISRWIARTFFDAPEKNYERTMAILQIESEKAELRLKELEVRRLMRAKGDGPWFQYPTIDKALIDHSPKATPDN" + }, + "X0": { + "name": "X0", + "chain_names": [ + "X" + ], + "start_res": 1, + "end_res": 157, + "sequence": "VEVKDFYTTNYQTAVSFSPLGPMPSMALMAVSLSGANVPKSGGRPEESRVPVLTQRKVPGRVTPLCRQYSDAPPLTLEGIKDRVLYVLKLYDKIDPEKLSVNSHFMKDLGLDSLDQVEIIMAMEDEFGFEIPDIDAEKLMCPQEIVDYIADKKDVYE" + }, + "Y0": { + "name": "Y0", + "chain_names": [ + "Y" + ], + "start_res": 1, + "end_res": 172, + "sequence": "MPGIVELPSLEDLKVQEVKVSSSVLKAAAHHYGAQCDKPNKEFMLCRWEEKDPRRCLEEGKLVNQCALEFFRQIKRHCAEPFTEYWTCIDYSGLQLFRRCRKEQAQFDKCVLDKLGWVRPDLGELSKVTKVKTDRPLPENPYHSRARPEPNPEVEGDLKPARHGSRLFFWTM" + }, + "Z0": { + "name": "Z0", + "chain_names": [ + "Z" + ], + "start_res": 1, + "end_res": 175, + "sequence": "PDSWDKDVYPEPPRRTPAPSPQTSLPNPITYLTKAFDLLVDRPVTLVREFIERQHAKNKYYYYHREFRRVPDITECHEKDVLCMFEAEMQWKRDYKVDQEIVNIIQERLKACQQREGESHRQNCAKELQQFTQVVKAYQDRYHDLGAHYSARKCLAKQKQRMLAERKATKEAAAA" + }, + "k0": { + "name": "k0", + "chain_names": [ + "k" + ], + "start_res": 1, + "end_res": 355, + "sequence": "MALRFLRLVPASAASRGLAAVPPRVGGIHTSVQRKLQYGPLAYILGEKTTKKMTENSKLITVDGNICSGKSKLAKEVAEKLGLKHFPEAGIHYADSTTGDGKPLPVRFSGNCSLEKFYDDPKSNDGNSYRLQAWLYASRLLQYADALEHLLSTGQGVVLERSIYSDFVFLEAMYRQGFIRKQCVDHYNQVKKVTVCEYLPPHVVIYVDVPVSEVQSRIQKKGNPHEMKITSAYLQDIENVYKGTFLPEMSEKCEVLQYSAWEAEDAEKVVEDIQYLKYDKGPWLDQDDRKLHNLRMLVQDKLEVLNYTSIPVFLPEVTIGAHQSDRVFQEFTELPGRKYRAGYNEDVGDKWIWLK" + }, + "l0": { + "name": "l0", + "chain_names": [ + "l" + ], + "start_res": 1, + "end_res": 106, + "sequence": "MPFFDVQKKLGVDLDHWMTIQSAEQPHRIPARCHAFEKEWIECAHGIGSIRAEKECKIEFEDFRECLLRQKTMKRLNAIKRQRDKLIKEGKYTPPPHHSGQEDLRP" + }, + "m0": { + "name": "m0", + "chain_names": [ + "m" + ], + "start_res": 1, + "end_res": 84, + "sequence": "MAPRVAAFLKNVWAKEPVLVASFAIAGLAVILPTLSPYTKYSLMINRATPYNYPVPLRDDGNMPDVPSHPQDPQGPSLEWLKRL" + }, + "n0": { + "name": "n0", + "chain_names": [ + "n" + ], + "start_res": 1, + "end_res": 98, + "sequence": "MAHGHGHEHGPSKMELPDYKQWKIEGTPLETVQEKLAARGLRDPWGRNEAWRYMGGFANNVSFVGALLKGFKWGFAAFVVAVGAEYYLESQKKDKKHH" + }, + "o0": { + "name": "o0", + "chain_names": [ + "o" + ], + "start_res": 1, + "end_res": 122, + "sequence": "VTMMTGRQARAPLQFLPDEARSLPPPKLTDPRLAYIGFLGYCSGLIDNAIRRRPVLSAGLHRQFLYITSFVFVGYYLLKRQDYMYAVRDHDMFSYIKSHPEDFPEKDKKTYREVFEEFHPVR" + }, + "p0": { + "name": "p0", + "chain_names": [ + "p" + ], + "start_res": 1, + "end_res": 130, + "sequence": "KMSFPKYEPSRLASLPTTLDPAEYDISSETRKAQAERLAIRSRLKREYQLQYNDPSRRGVVEDPALIRWTCARSANVYPNFRPNTKTSLLGALFGIGPLIFWYYVFKTDRDRKEKLIQEGKLDRTFNISY" + }, + "q0": { + "name": "q0", + "chain_names": [ + "q" + ], + "start_res": 1, + "end_res": 144, + "sequence": "MAASKVKQDMPPVGGYGPIDYKRNLPRRGLSGYSMFAVGIGALLFGYWSMMRWNRERRRLQIEDFEARIALMPLLQAEKDRRVLQMLRENLEEEATIMKDVPGWKVGESVFHTTRWVTPMMGELYGLRTGEEILSSTYGFIWYT" + }, + "r0": { + "name": "r0", + "chain_names": [ + "r" + ], + "start_res": 1, + "end_res": 128, + "sequence": "MSGYTPDEKLRLQQLRELRRRWLKDQELSPREPVLPPRRVSPVERFWNKFLQDGALWKNVIYKTYRHSIFAFTHVLIPVWIIHYYLKYHVTTKPYTIVEKKPRIFPGDTILETGEVIPPMKEFPDQHH" + }, + "s0": { + "name": "s0", + "chain_names": [ + "s" + ], + "start_res": 1, + "end_res": 137, + "sequence": "MGAHLARRYLGDASVEPEPLRMPTFPPDYGFPERKEREMVATQQEMNDAQLVLQQRDYCAHYLIRFLKCKRDSFPNFLACKHEQHDWDYCEHLDYVKRMKEFERERRLLQRKKRREQREADMAKGLGPGEVAPEVAL" + }, + "t0": { + "name": "t0", + "chain_names": [ + "t" + ], + "start_res": 1, + "end_res": 179, + "sequence": "MAFLPSAAYLTHQQKVLQLYKRALRHLESRCVHRDKYRYFACLLRARFDEHKNEKDMVKATQLLREAEKEFWHGQHPQPYIFPESPGGTSYERYECYKVPEWCLDDWHPSEKAMYPDYFAKREQWKKLRRESWEREVKQLQEETPVGGPRTEALPPARKQGDLPPLWWHIVTRPRERPM" + }, + "u0": { + "name": "u0", + "chain_names": [ + "u" + ], + "start_res": 1, + "end_res": 108, + "sequence": "MAGMSALKRLAPFAHVGGHLFRGRCARAVGAGGVRRAGGGAHIEPRYRQFPQLTRSQVIQAEFFSATMWFWILWRFWHDSDAVLGHFPYPDPSQWTDEELGIPPDDED" + }, + "v0": { + "name": "v0", + "chain_names": [ + "v" + ], + "start_res": 1, + "end_res": 186, + "sequence": "MAAARAGVLGIRWLQKAARNVVPLGARTASHITKDMLPGPYPKTPEERAAAAKKYNMRVEDYEPYPDDGMGYGDYPKLPDRSQQERDPWYDWDHPDLRLNWGEPMHWDLDMYIRNRVDTSPTPVNWNLMCKHLFGFVAFMLFMFWVGETYPTYQPVGPKQYPYNNLYLERGGDPNKEPEPVVHYEI" + }, + "w0": { + "name": "w0", + "chain_names": [ + "w" + ], + "start_res": 1, + "end_res": 154, + "sequence": "MAAGMLGLCGRRLLAVAATRGLPAASVRWESSSSRAVIAPSTLAGKRPSEPTLRWQEDPEPEDENLYEKNPDSHGYDKDPAVDVWNMRVVFFFGFSIVLVLGSTFVAYLPDYRMQEWARREAERLVKYREAHGLPLMESNCFDPSKIQLPEDED" + }, + "x0": { + "name": "x0", + "chain_names": [ + "x" + ], + "start_res": 1, + "end_res": 76, + "sequence": "MAPSAFLRPFWKLLAPARFPSVSSSRSKFYIQEPPHGSPNWLKVGLTLGTSAFLWIYLIKQHNEDVLEYKRRNGLE" + }, + "y0": { + "name": "y0", + "chain_names": [ + "y" + ], + "start_res": 1, + "end_res": 58, + "sequence": "MMNLLQVVRDHWIHVLVPVGFVFGYYLDRKNDEKLAAFRNKSLLYKRELKPQEEVTWK" + }, + "z0": { + "name": "z0", + "chain_names": [ + "z" + ], + "start_res": 1, + "end_res": 70, + "sequence": "MWFEVLPGIAVMGVCLFIPGMATARIHRFSNGGREKRVAHYSYQWYLMERDRRVSGVNRYYVSKGLENID" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7AJP.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7AJP.json new file mode 100644 index 0000000000000000000000000000000000000000..ff591d853e06d82e1faef7c2d515f2e476e68139 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7AJP.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 208, + "sequence": "MRGSHHHHHHGSDGDLVAFNKKEDKRTLWTTPDTSPNCKIDQDKDSKLTLVLTKCGSQILANVSLIVVAGKYKIINNNTQPALKGFTIKLLFDENGVLMESSNLGKSYWNFRNENSIMSTAYEKAIGFMPNLVAYPKPTAGSKKYARDIVYGNIYLGGKPDQPVTIKTTFNQETGCEYSITFDFSWAKTYVNVEFETTSFTFSYIAQE" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7C4J.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7C4J.json new file mode 100644 index 0000000000000000000000000000000000000000..ff365e4f488282e20d31c23568b4ef43872267ba --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7C4J.json @@ -0,0 +1,102 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A" + ], + "start_res": 1, + "end_res": 566, + "sequence": "MSKVMKPSNGKGSRKSSKAATPDTKNFFHAKKKDPVNQDKANNASQITPTVPHSHPSDMVIPDHLAELIPELYSFQQLVDSEKRLDHFIHLRNLHMKRMVAQWERSKLSQEFLYPHLNFPNVKFLRIFISNVSENQPWQMDTNNEADLMALENATWTMRIEGRLLDNVQANDPAREKFSSFIESIVVDFKNKENDNVPSTKFNAAPEENATEGPSDKKLNLNLPLQFSLPNGDNSTTTNTDQNNATMGEETAKKDMSSTTPKLESVKWQYDPNNPVDFDGLDIKRVGSENVECTISILRKSSPEEPFMSYSPQLTAIIGLKSGTSHDAIFSIYKYIHLNELLTNDESAFENLMGNRNNHNSNTSTSKMLDAASSQVSIVKLDTQLITLLPSSLKESSPDTMKLTDLLSLINSTHLLPLQPIEIDYTVRVDKASTYGELVLDIEVPDVNALKFNNTQRESQIGAAELNENARELEQIKPKIALQDKEITSVLSNLHESNKRYRFFKKISEDPVKALNECIASTSNALKVLSGDEGYNEDMVRRANFYKENEAMLRENIEVILSNGRM" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "D" + ], + "start_res": 1, + "end_res": 825, + "sequence": "MENTLGEGSTVNASVDVDQHGNDNNSDSNANAAVAGVANTDTAGEESQQQDESLKDEATVPNTRDAESEAITVTAKQQPTMQANKLDSQETPSTEESRAQNVFGQDNEDSDNLFGETESSVSNNEANTPSIPTNPVDNENNKPAIKEDSTIQDSNGDVKNMEDVKIQKEEEPENNTVIEGVKEESQPDENTKEMDEVEEDDEDDDQPMISPDNSIFGDTKSESKQLGNTSSVANTPSEIPDAHKAEQEDIIEKTESVDKKVDSGEERNEQEREIMNDHSKSANPKKTTITRVEPETFEIPQAHEIVIPSYSKWFNLEKIHSIEVQSLPEFFTNRIPSKTPEVYMRYRNFMVNSYRLNPNEYFSVTTARRNVSGDAAALFRLHKFLTKWGLINYQVDSKLLPKNIEPPLTSQYSTRHDAPRGLFPFESYKPSVQLPDMAKLKKMMNTSDSESTLYKYLKESKRKYDEITHPPSTTDDENGDKNDNGGKMNNEVSTSTSMTGDANLLEEGETSRPLKKVKILEQIDENWSKEDLQKLLKGIQEFGADWYKVAKNVGNKSPEQCILRFLQLPIEDKFLYGDGNGKGDNDNGLGPLKYAPHLPFSKSENPVLSTIAFLVGLVNPKTVQSMTQRAIQSAESIKSQKEEISDQKPIEHIKEGSEIAISSLGYRSHIFATNEERQMNFLTNELIRLQMEKLDAKLNHLKKLEKFMELERKTLERQQENLLIQRLNFNQNSSKIVNVLSKCLNLISDSNINNSSVAEKEEIRSQIDHFKSMLSKPETLSIGKNPFNKPNIETGENHNGQSISNENDVKPISIEAPQFYRYWSA" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C" + ], + "start_res": 1, + "end_res": 332, + "sequence": "MGVIKKKRSHHGKASRQQYYSGVQVGGVGSMGAINNNIPSLTSFAEENNYQYGYSGSSAGMNGRSLTYAQQQLNKQRQDFERVRLRPEQLSNIIHDESDTISFRSNLLKNFISSNDAFNMLSLTTVPCDRIEKSRLFSEKTIRYLMQKQHEMKTQAAELQEKPLTPLKYTKLIAAAEDGSRSTKDMIDAVFEQDSHLRYQPDGVVVHRDDPALVGKLRGDLREAPADYWTHAYRDVLAQYHEAKERIRQKEVTAGEAQDEASLQQQQQQDLQQQQQVVTTVASQSPHATATEKEPVPAVVDDPLENMFGDYSNEPFNTNFDDEFGDLDAVFF" + }, + "E0": { + "name": "E0", + "chain_names": [ + "E" + ], + "start_res": 1, + "end_res": 623, + "sequence": "MLGEDEGNTVLEKGNNPSVKQGEVGAVFIVPKILIREHERVILKQILQILDQDELVQPPLDKFPYKKLELPKYIDELKTRDATNTSYKMIQLDAYGEKKVGSNGELFGGRHYLFNTFTFTAHMGVLLVLLQDVIKVLYQSNATHDEDEFIVQHDQILVMETSEEQTKFLAKNGVIPEESKGSFKYITARSAFVEFGASVIAGGQRIVDDYWESLAKKQNLSSHQRVFKLSTNLISKISLLRPSFQNNRISNANEISANTNNTCTISTSKFESQYPIVTEQPSAEIREAYIENFAKGEHISAIVPGQSISGTLELSAQFRVPRYHSKNSFQQALQMKAMDIPIGRHEELLAQYESQAPDGSASISLPNHIPSVNPSNKPIKRMLSSILDINVSSSKNKKSEENEMIKPMNKGQHKNNTSLNINGWKFESLPLKSAENSGKQQYYRGLPLYEKNTLLERLKQLTPNEIKELEHLHDAVFVNTGLQNVRKVRTKKWKKYWQYKAGIPIGLKRSQLDEFKNKYLKDVLAQTSVTTNFNEITNTDETITTKRVPNPNFLGNCNIKDFKPPYIYSHVNKVPQNVAGDKTAVKLDTEVKNTNANPVVATDPVAAKPDNLANFSNEVAMNN" + }, + "F0": { + "name": "F0", + "chain_names": [ + "F" + ], + "start_res": 1, + "end_res": 905, + "sequence": "MNNQPQGTNSVPNSIGNIFSNIGTPSFNMAQIPQQLYQSLTPQQLQMIQQRHQQLLRSRLQQQQQQQQQTSPPPQTHQSPPPPPQQSQPIANQSATSTPPPPPAPHNLHPQIGQVPLAPAPINLPPQIAQLPLATQQQVLNKLRQQAIAKNNPQVVNAITVAQQQVQRQIEQQKGQQTAQTQLEQQRQLLVQQQQQQQLRNQIQRQQQQQFRHHVQIQQQQQKQQQQQQQHQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQGQIPQSQQVPQVRSMSGQPPTNVQPTIGQLPQLPKLNLPKYQTIQYDPPETKLPYPTYWSDKKADTDTLLYEQIIQRDKINKYSLIRETNGYDPFSIYGFSNKEYISRLWHTLKYYQDLKNTRMKSITSTSQKIPSASIWGNGYSGYGNGITNTTTRVIPQVEVGNRKHYLEDKLKVYKQAMNETSEQLVPIRLEFDQDRDRFFLRDTLLWNKNDKLIKIEDFVDDMLRDYRFEDATREQHIDTICQSIQEQIQEFQGNPYIELNQDRLGGDDLRIRIKLDIVVGQNQLIDQFEWDISNSDNCPEEFAESMCQELELPGEFVTAIAHSIREQVHMYHKSLALLGYNFDGSAIEDDDIRSRMLPTITLDDVYRPAAESKIFTPNLLQISAAELERLDKDKDRDTRRKRRQGRSNRRGMLALSGTSASNTSMNGVHNTVAAGNASSLPPGEILLPDIADIPRTFRTPVPSTLMPGGVDVGPSVESYELRNTTTYKSRPDRPKPVSPPCYIIDHIPGHSLLLSIKLPGKVNTKEEFAAAPNDTSSGTNAMLPSPESLKTKLNSNIRAGVTIPSIPNPIANHTVTNSPNPTLQPVIPGGAASKSVPTPSLPIAPPVAPHDSEATLLTNSNNGSSNNNTQNT" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G" + ], + "start_res": 1, + "end_res": 82, + "sequence": "XXXXXGRXXXXXPXXXXXXXXXXXXXXXVXXTXXVTXLXXXXXXXXXXXXXXXXXXXXXXXXXTRXYLRFHXXXYXXXXXXX" + }, + "H0": { + "name": "H0", + "chain_names": [ + "H" + ], + "start_res": 1, + "end_res": 1703, + "sequence": "MNIPQRQFSNEEVNRCYLRWQHLRNEHGMNAPSVPEFIYLTKVLQFAAKQRQELQMQRQQQGISGSQQNIVPNSSDQAELPNNASSHISASASPHLAPNMQLNGNETFSTSAHQSPIMQTQMPLNSNGGNNMLPQRQSSVGSLNATNFSPTPANNGENAAEKPDNSNHNNLNLNNSELQPQNRSLQEHNIQDSNVMPGSQINSPMPQQAQMQQAQFQAQQAQQAQQAQQAQQAQARLQQGRRLPMTMFTAEQSELLKAQITSLKCLVNRKPIPFEFQAVIQKSINHPPDFKRMLLSLSEFARRRQPTDQNNQSNLNGGNNTQQPGTNSHYNNTNTDNVSGLTRNAPLDSKDENFASVSPAGPSSVHNAKNGTLDKNSQTVSGTPITQTESKKEENETISNVAKTAPNSNKTHTEQNNPPKPQKPVPLNVLQDQYKEGIKVVDIDDPDMMVDSFTMPNISHSNIDYQTLLANSDHAKFTIEPGVLPVGIDTHTATDIYQTLIALNLDTTVNDCLDKLLNDECTESTRENALYDYYALQLLPLQKAVRGHVLQFEWHQNSLLTNTHPNFLSKIRNINVQDALLTNQLYKNHELLKLERKKTEAVARLKSMNKSAINQYNRRQDKKNKRLKFGHRLIATHTNLERDEQKRAEKKAKERLQALKANDEEAYIKLLDQTKDTRITHLLRQTNAFLDSLTRAVKDQQKYTKEMIDSHIKEASEEVDDLSMVPKMKDEEYDDDDDNSNVDYYNVAHRIKEDIKKQPSILVGGTLKDYQIKGLQWMVSLFNNHLNGILADEMGLGKTIQTISLLTYLYEMKNIRGPYLVIVPLSTLSNWSSEFAKWAPTLRTISFKGSPNERKAKQAKIRAGEFDVVLTTFEYIIKERALLSKVKWVHMIIDEGHRMKNAQSKLSLTLNTHYHADYRLILTGTPLQNNLPELWALLNFVLPKIFNSVKSFDEWFNTPFANTGGQDKIELSEEETLLVIRRLHKVLRPFLLRRLKKDVEKELPDKVEKVVKCKMSALQQIMYQQMLKYRRLFIGDQNNKKMVGLRGFNNQIMQLKKICNHPFVFEEVEDQINPTRETNDDIWRVAGKFELLDRILPKLKATGHRVLIFFQMTQIMDIMEDFLRYINIKYLRLDGHTKSDERSELLRLFNAPDSEYLCFILSTRAGGLGLNLQTADTVIIFDTDWNPHQDLQAQDRAHRIGQKNEVRILRLITTNSVEEVILERAYKKLDIDGKVIQAGKFDNKSTSEEQEALLRSLLDAEEERRKKRESGVEEEEELKDSEINEILARNDEEMAVLTRMDEDRSKKEEELGVKSRLLEKSELPDIYSRDIGAELKREESESAAVYNGRGARERKTATYNDNMSEEQWLRQFEVSDDEKNDKQARKQRTKKEDKSEAIDGNGEIKGENIDADNDGPRINNISAEDRADTDLAMNDDDFLSKKRKAGRPRGRPKKVKLEGSENSEPPALESSPVTGDNSPSEDFMDIPKPRTAGKTSVKSARTSTRGRGRGRGRGRGRGRGRGRPPKARNGLDYVRTPAAATSPIDIREKVAKQALDLYHFALNYENEAGRKLSDIFLSKPSKALYPDYYMIIKYPVAFDNINTHIETLAYNSLKETLQDFHLIFSNARIYNTEGSVVYEDSLELEKVVTKKYCEIMGDNSQLDFTEFDEQYGTRPLVLPPVVTSSVAESFTDEADSSMTEASV" + }, + "I0": { + "name": "I0", + "chain_names": [ + "I" + ], + "start_res": 1, + "end_res": 1314, + "sequence": "MDFFNLNNNNNNNNTTTTTTTTNNNNTNNNNTNNNNNPANNTNNNNSTGHSSNTNNNTNNNNTNTGASGVDDFQNFFDPKPFDQNLDSNNNNSNSNNNDNNNSNTVASSTNFTSPTAVVNNAAPANVTGGKAANFIQNQSPQFNSPYDSNNSNTNLNSLSPQAILAKNSIIDSSNLPLQAQQQLYGGNNNNNSTGIANDNVITPHFITNVQSISQNSSSSTPNTNSNSTPNANQQFLPFNNSASNNGNLTSNQLISNYAASNSMDRSSSASNEFVPNTSDNNNNSNNHNMRNNSNNKTSNNNNVTAVPAATPANTNNSTSNANTVFSERAAMFAALQQKQQQRFQALQQQQQQQQNQQQQNQQPQQQQQQQQNPKFLQSQRQQQQRSILQSLNPALQEKISTELNNKQYELFMKSLIENCKKRNMPLQSIPEIGNRKINLFYLYMLVQKFGGADQVTRTQQWSMVAQRLQISDYQQLESIYFRILLPYERHMISQEGIKETQAKRIFLQQFLQELLKKVQQQQQAAALANANNNINSASSAPTPAAPGASVPATAAPGTEAGIVPVSANTPKSLNSNININVNNNNIGQQQVKKPRKQRVKKKTKKELELERKEREDFQKRQQKLLEDQQRQQKLLLETKLRQQYEIELKKLPKVYKRSIVRNYKPLINRLKHYNGYDINYISKIGEKIDSNKPIFLFAPELGAINLHALSMSLQSKNLGEINTALNTLLVTSADSNLKISLVKYPELLDSLAILGMNLLSNLSQNVVPYHRNTSDYYYEDAGSNQYYVTQHDKMVDKIFEKVNNNATLTPNDSNDEKVTILVDSLTGNQLPTPTPTEMEPDLDTECFISMQSTSPAVKQWDLLPEPIRFLPNQFPLKIHRTPYLTSLKKIKDEIDDPFTKINTRGAEDPKVLINDQLSTISMILRNISFSDNNSRIMSRNFYLKRFISDLLWLVLIHPENFTCNRKILNFKKDLVIVLSNISHLLEIASSIDCLLILILVISFGQPKLNPMASSSSFGSESLTFNEFQLQWGKYQTFGVDILAKLFSLEKPNLNYFKSILLNKNTGNNLYDRNSNNNHKDKKLLRRLLNLYNDNNKNNNNRHNLLNDVVSFLFSAIPLQQVLSQSADPSLLIDQFSPVISQSLTSILVIVQKILPLSNEVFEISENNSDSNSNNNGNKDSSFNFNKNLPFVWLSSEENIGSGLLKLSEIILNINNSTSKNTLLQQQNYSKVLLPSINISCVQLIKCLVEKSICFENCLNNDPEILKKIASIPNLFPTDLEIFQLFTNPSVDIQIINQYQLLYNLKNDILTNLE" + }, + "J0": { + "name": "J0", + "chain_names": [ + "J" + ], + "start_res": 1, + "end_res": 157, + "sequence": "MDPQTLITKANKVSYYGNPTSKESWRYDWYQPSKVSSNVQQPQQQLGDMENNLEKYPFRYKTWLRNQEDEKNLQRESCEDILDLKEFDRRILKKSLMTSHTKGDTSKATGAPSANQGDEALSVDDIRGAVGNSEAIPGLSAGVNNDNTKESKDVKMN" + }, + "K0": { + "name": "K0", + "chain_names": [ + "K" + ], + "start_res": 1, + "end_res": 477, + "sequence": "MTLNRKCVVIHNGSHRTVAGFSNVELPQCIIPSSYIKRTDEGGEAEFIFGTYNMIDAAAEKRNGDEVYTLVDSQGLPYNWDALEMQWRYLYDTQLKVSPEELPLVITMPATNGKPDMAILERYYELAFDKLNVPVFQIVIEPLAIALSMGKSSAFVIDIGASGCNVTPIIDGIVVKNAVVRSKFGGDFLDFQVHERLAPLIKEENDMENMADEQKRSTDVWYEASTWIQQFKSTMLQVSEKDLFELERYYKEQADIYAKQQEQLKQMDQQLQYTALTGSPNNPLVQKKNFLFKPLNKTLTLDLKECYQFAEYLFKPQLISDKFSPEDGLGPLMAKSVKKAGASINSMKANTSTNPNGLGTSHINTNVGDNNSTASSSNISPEQVYSLLLTNVIITGSTSLIEGMEQRIIKELSIRFPQYKLTTFANQVMMDRKIQGWLGALTMANLPSWSLGKWYSKEDYETLKRDRKQSQATNATN" + }, + "L0": { + "name": "L0", + "chain_names": [ + "L" + ], + "start_res": 1, + "end_res": 467, + "sequence": "MAPFRQDSILIIYPRSQTTLVQFGLNEETFTVPELEIPTQIYRTTRQDGSYTYHSTNKDNKAELIKPIQNGEIIDISAFTQFLRLIFVSILSDRANKNQDAFEAELSNIPLLLITHHSWSQSDLEIITQYVFESLEINNLIQLPASLAATYSMISLQNCCIIDVGTHHTDIIPIVDYAQLDHLVSSIPMGGQSINDSLKKLLPQWDDDQIESLKKSPIFEVLSDDAKKLSSFDFGNENEDEDEGTLNVAEIITSGRDTREVLEERERGQKVKNVKNSDLEFNTFWDEKGNEIKVGKQRFQGCNNLIKNISNRVGLTLDNIDDINKAKAVWENIIIVGGTTSISGFKEALLGQLLKDHLIIEPEEEKSKREEEAKSVLPAATKKKSKFMTNSTAFVPTIEYVQCPTVIKLAKYPDYFPEWKKSGYSEIIFLGAQIVSKQIFTHPKDTFYITREKYNMKGPAALWDVQF" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7CGE.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7CGE.json new file mode 100644 index 0000000000000000000000000000000000000000..ae5af3443aa7506e4aa5a82afe01b40e3bdb879c --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7CGE.json @@ -0,0 +1,46 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "D" + ], + "start_res": 1, + "end_res": 260, + "sequence": "MLLNALASLGHKGIKTLRTFGRAGLMLFNALVGKPEFRKHAPLLVRQLYNVGVLSMLIIVVSGVFIGMVLGLQGYLVLTTYSAETSLGMLVALSLLRELGPVVAALLFAGRAGSALTAEIGLMRATEQLSSMEMMAVDPLRRVISPRFWAGVISLPLLTVIFVAVGIWGGSLVGVSWKGIDSGFFWSAMQNAVDWRMDLVNCLIKSVVFAITVTWISLFNGYDAIPTSAGISRATTRTVVHSSLAVLGLDFVLTALMFGN" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "E" + ], + "start_res": 1, + "end_res": 269, + "sequence": "MEQSVANLVDMRDVSFTRGNRCIFDNISLTVPRGKITAIMGPSGIGKTTLLRLIGGQIAPDHGEILFDGENIPAMSRSRLYTVRKRMSMLFQSGALFTDMNVFDNVAYPLREHTQLPAPLLHSTVMMKLEAVGLRGAAKLMPSELSGGMARRAALARAIALEPDLIMFDEPFVGQDPITMGVLVKLISELNSALGVTCVVVSHDVPEVLSIADHAWILADKKIVAHGSAQALQANPDPRVRQFLDGIADGPVPFRYPAGDYHADLLPGS" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "F" + ], + "start_res": 1, + "end_res": 97, + "sequence": "MSESLSWMQTGDTLALSGELDQDVLLPLWEMREEAVKGITCIDLSRVSRVDTGGLALLLHLIDLAKKQGNNVTLQGVNDKVYTLAKLYNLPADVLPR" + }, + "G0": { + "name": "G0", + "chain_names": [ + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 183, + "sequence": "MQTKKNEIWVGIFLLAALLAALFVCLKAANVTSIRTEPTYTLYATFDNIGGLKARSPVSIGGVVVGRVADITLDPKTYLPRVTLEIEQRYNHIPDTSSLSIRTSGLLGEQYLALNVGFEDPELGTAILKDGDTIQDTKSAMVLEDLIGQFLYGSKGDDNKNSGDAPAAAPGNNETTEPVGTTK" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JJP.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JJP.json new file mode 100644 index 0000000000000000000000000000000000000000..80d7f411a112f5b87ea172f0e9efe4527a839e4d --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JJP.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 440, + "sequence": "MGDWSFLGNILEEVNEHSTVIGRVWLTVLFIFRILILGTAAEFVWGDEQSDFVCNTQQPGCENVCYDEAFPISHIRLWVLQIIFVSTPSLVYVGHAVHHVRMEEKRKEREAEELSQQSPGNGGERAPLAADQGSVKKSSSSSKGTKKFRLEGTLLRTYVCHIIFKTLFEVGFIVGHYFLYGFRILPLYRCSRWPCPNVVDCFVSRPTEKTIFILFMLSVASVSLFLNILEMSHLGLKKIRSAFKRPVEQPLGEIPEKSLHSIAVSSIQKAKGYQLLEEEKIVSHYFPLTEVGMVEASPLSAKPFSQFEEKVGPGPLGDLSRAYQETLPSYAQVGAQEGVEEEQPIEAAAEPEVGDKSQEAERVSTEGEETLAVLEEEKVEPPEVEKEAEKEETPPEKVSKQELTPEKAPSLCAELPGEDTRPLSRLSKASSRARSDDLTV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JKC.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JKC.json new file mode 100644 index 0000000000000000000000000000000000000000..f23de9d9448cd94c1e86e6ebc7ef514bbe1bc893 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JKC.json @@ -0,0 +1,22 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J", + "K", + "L" + ], + "start_res": 1, + "end_res": 413, + "sequence": "MGDWSFLGRLLENAQEHSTVIGKVWLTVLFIFRILVLGAAAEEVWGDEQSDFTCNTQQPGCENVCYDRAFPISHVRFWVLQIIFVSTPTLIYLGHVLHLVRMEEKRKEREEEPPKAAGPAEEHQDPAPVRDDRGKVRIAGALLRTYVFNIIFKTLFEVGFIAGQYFLYGFQLKPLYRCDRWPCPNTVDCFISRPTEKTIFILFMLAVACVSLLLNVLEIYHLGWKKLKQGMTSPFRPDTPGSRAGSAKPMGGSPLLLPPNSAPPAVTIGFPPYYAPSASSLGQASAPGYPEPPLPAALPGTPGTPGTPGTLGGGGGNQGLRAPAQNCANREAEPQTSARKASPPASTPPAAPAGGPQQFLPGGAAGSSGDSDGEGAVTAVELHAPPEPPADPGRSSKASKSSGGRARAADLAI" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JQZ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JQZ.json new file mode 100644 index 0000000000000000000000000000000000000000..286a55c937f5f4dc6989c33b60fd0a0206725a2f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JQZ.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 309, + "sequence": "MYQHQSTEAASHLEATPYFREDPRLTGFRHRFDTVDGVRLHFVEGGRADGETIVLLAGFPESWYAWRRVMPLLADEFRIVAPDLPGQGDSDRPLVGYDTQTVAATLARLLERQNIARFYLAAHDVGAWVAYPFAAMYPESVKRLALLDAGIPGVTLPAALPIEPGNAWRTWHFAFHTVADLPETLIAGKEREYLDWFLRRKAANPESFSDADVDEYLRVFTRDGGLRAGLAFYRAVSESSAQNRKLQALGKLKMPVLAVSADQGSIPDMAGPLEHVAEEVTAATIAYSGHFIPEEQPQALARELRDFFR" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JZ2.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JZ2.json new file mode 100644 index 0000000000000000000000000000000000000000..f01fcb2b1503b4611081715d661b621c8c4abbf3 --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7JZ2.json @@ -0,0 +1,46 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "E", + "I" + ], + "start_res": 1, + "end_res": 588, + "sequence": "MKLPVREFDAVVIGAGGAGMRAALQISQSGQTCALLSKVFPTRSHTVSAQGGITVALGNTHEDNWEWHMYDTVKGSDYIGDQDAIEYMCKTGPEAILELEHMGLPFSRLDDGRIYQRPFGGQSKNFGGEQAARTAAAADRTGHALLHTLYQQNLKNHTTIFSEWYALDLVKNQDGAVVGCTALCIETGEVVYFKARATVLATGGAGRIYQSTTNAHINTGDGVGMAIRAGVPVQDMEMWQFHPTGIAGAGVLVTEGCRGEGGYLLNKHGERFMERYAPNAKDLAGRDVVARSIMIEIREGRGCDGPWGPHAKLKLDHLGKEVLESRLPGILELSRTFAHVDPVKEPIPVIPTCHYMMGGIPTKVTGQALTVNEKGEDVVVPGLFAVGEIACVSVHGANRLGGNSLLDLVVFGRAAGLHLQESIAEQGALRDASESDVEASLDRLNRWNNNRNGEDPVAIRKALQECMQHNFSVFREGDAMAKGLEQLKVIRERLKNARLDDTSSEFNTQRVECLELDNLMETAYATAVSANFRTESRGAHSRFDFPDRDDENWLCHSLYLPESESMTRRSVNMEPKLRPAFPPKIRTY" + }, + "B0": { + "name": "B0", + "chain_names": [ + "B", + "F", + "J" + ], + "start_res": 1, + "end_res": 238, + "sequence": "MRLEFSIYRYNPDVDDAPRMQDYTLEADEGRDMMLLDALIQLKEKDPSLSFRRSCREGVCGSDGLNMNGKNGLACITPISALNQPGKKIVIRPLPGLPVIRDLVVDMGQFYAQYEKIKPYLLNNGQNPPAREHLQMPEQREKLDGLYECILCACCSTSCPSFWWNPDKFIGPAGLLAAYRFLIDSRDTETDSRLDGLSDAFSVFRCHSIMNCVSVCPKGLNPTRAIGHIKSMLLQRNA" + }, + "C0": { + "name": "C0", + "chain_names": [ + "C", + "G", + "K" + ], + "start_res": 1, + "end_res": 129, + "sequence": "MIRNVKKQRPVNLDLQTIRFPITAIASILHRVSGVITFVAVGILLWLLGTSLSSPEGFEQASAIMGSFFVKFIMWGILTALAYHVVVGIRHMMMDFGYLEETFEAGKRSAKISFVITVVLSLLAGVLVW" + }, + "D0": { + "name": "D0", + "chain_names": [ + "D", + "H", + "L" + ], + "start_res": 1, + "end_res": 115, + "sequence": "MVSNASALGRNGVHDFILVRATAIVLTLYIIYMVGFFATSGELTYEVWIGFFASAFTKVFTLLALFSILIHAWIGMWQVLTDYVKPLALRLMLQLVIVVALVVYVIYGFVVVWGV" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7NRQ.json b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7NRQ.json new file mode 100644 index 0000000000000000000000000000000000000000..d17694f40294da44081642e9a4ef7c55a90a356f --- /dev/null +++ b/scripts/paper_resources/figures/data/benchmark3/pdb_infos/7NRQ.json @@ -0,0 +1,20 @@ +{ + "A0": { + "name": "A0", + "chain_names": [ + "A", + "B", + "C", + "D", + "E", + "F", + "G", + "H", + "I", + "J" + ], + "start_res": 1, + "end_res": 441, + "sequence": "MAEPRQEFEVMEDHAGTYGLGDRKDQGGYTMHQDQEGDTDAGLKESPLQTPTEDGSEEPGSETSDAKSTPTAEDVTAPLVDEGAPGKQAAAQPHTEIPEGTTAEEAGIGDTPSLEDEAAGHVTQARMVSKSKDGTGSDDKKAKGADGKTKIATPRGAAPPGQKGQANATRIPAKTPPAPKTPPSSGEPPKSGDRSGYSSPGSPGTPGSRSRTPSLPTPPTREPKKVAVVRTPPKSPSSAKSRLQTAPVPMPDLKNVKSKIGSTENLKHQPGGGKVQIINKKLDLSNVQSKCGSKDNIKHVPGGGSVQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAEIVYKSPVVSGDTSPRHLSNVSSTGSIDMVDSPQLATLADEVSASLAKQGL" + } +} \ No newline at end of file diff --git a/scripts/paper_resources/figures/figure2.py b/scripts/paper_resources/figures/figure2.py new file mode 100644 index 0000000000000000000000000000000000000000..2d853f6f15df35e9fc37d8c44099ab3a0324112f --- /dev/null +++ b/scripts/paper_resources/figures/figure2.py @@ -0,0 +1,225 @@ +import json +import os +from collections import defaultdict + +import matplotlib.pyplot as plt +import numpy as np +from matplotlib.ticker import MaxNLocator + + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +DATA_PATH = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "data") +OUTPUT_FOLDER = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "output", "figure2") + + +def draw_scatter(name1, name2, x, y, output_path): + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(x, y, alpha=0.4, s=10, edgecolor='none', color="#1f78b4") + ax.xaxis.set_major_locator(MaxNLocator(6)) + ax.yaxis.set_major_locator(MaxNLocator(6)) + plt.yticks(fontsize=8) + plt.xticks(fontsize=8) + plt.xlabel(name1, fontsize=11) + plt.ylabel(name2, fontsize=11) + p = np.poly1d(np.polyfit(x, y, 1)) + x_lin_space = np.linspace(min(x), max(x), 100) + plt.plot(x_lin_space, p(x_lin_space), color="#ff7f00", linewidth=1, linestyle="--") + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + + equation = f'$\\rho = {np.corrcoef(x, y)[0][1]:.2f}$' + plt.annotate(equation, xy=(0.05, 0.9), xycoords='axes fraction', fontsize=8, + bbox=dict(boxstyle='square', facecolor='white', edgecolor="black", lw=0.5, pad=0.2)) + + plt.savefig(output_path, bbox_inches='tight', dpi=300) + + +def get_connectivity_groups(pairs_scores, all_names, dockq_th: float = 0.23, pae_th: float = 0): + subunits_groups = {subunit_name: i for i, subunit_name in enumerate(all_names)} + for subunit_pair, scores in pairs_scores.items(): + subunit_name1, subunit_name2 = subunit_pair.split("_plus_") + if subunits_groups[subunit_name1] == subunits_groups[subunit_name2]: + continue + for score in scores: + if score["dockq"] > dockq_th and score["pae_score"] > pae_th: + group_to_change = subunits_groups[subunit_name2] + for subunit_name in subunits_groups.keys(): + if subunits_groups[subunit_name] == group_to_change: + subunits_groups[subunit_name] = subunits_groups[subunit_name1] + break + group_to_subunit = defaultdict(list) + for subunit, group_id in subunits_groups.items(): + group_to_subunit[group_id].append(subunit) + connectivity_groups = sorted(list(group_to_subunit.values()), key=len, reverse=True) + return connectivity_groups + + +def main(): + os.makedirs(OUTPUT_FOLDER, exist_ok=True) + + # load benchmark info + pdb_to_subunits = {} + benchmark_path = os.path.join(DATA_PATH, "benchmark1") + + for filename in os.listdir(os.path.join(benchmark_path, "pdb_infos")): + jobname = filename.split(".")[0] + if not filename.endswith(".json"): + continue + pdb_to_subunits[jobname] = json.load(open(os.path.join(benchmark_path, "pdb_infos", filename), "rb")) + + print("Benchmark size ", len(pdb_to_subunits), "PDB ids: ", list(pdb_to_subunits.keys())) + + # load combfold results + combfold_results = json.load(open(os.path.join(benchmark_path, "combfold_results.json"), "r")) + combfold_results = {k: v for k, v in combfold_results.items() if v is not None and k in pdb_to_subunits} + combfold_parsed_results = {} + for jobname, results in combfold_results.items(): + if not results["scores"]: + continue + tm_and_scores = [(result['weighted_trans_score'], result['tm_score']) for result in results["scores"].values()] + combfold_parsed_results[jobname] = [i[1] for i in sorted(tm_and_scores, reverse=True)] + + pairs_validation = json.load(open(os.path.join(benchmark_path, "pairs_validation.json"), "r")) + + print("CombFold able to assemble ", len(combfold_parsed_results)) + print("CombFold able to assemble correctly (TM-score > 0.7) ", len([i for i in combfold_parsed_results.values() + if max(i) > 0.7])) + + # load AFMv2 results + af2_results_path = os.path.join(benchmark_path, "AFMv2_results.json") + af2_results = {} + + validation_results = json.load(open(af2_results_path, "r")) + for jobname in validation_results: + if jobname not in pdb_to_subunits: + continue + af2_results[jobname] = [] + for pdb_name in sorted(validation_results[jobname].keys()): + af2_results[jobname].append(validation_results[jobname][pdb_name]["tm_score"]) + print("AFMv2 able to assemble ", len([i for i in af2_results.values() if i])) + + # Fig 2A - bar graph - Combfold vs. AFMv2 + name1, name2 = "CombFold", "AFMv2" + th_high, th_accept = 0.8, 0.7 + bar_width = 0.3 + fig, ax = plt.subplots() + + labels = [] + for count, max_t in enumerate([1, 5, 10]): + labels.append(f"Top {max_t}") + results1 = [max(v[:max_t], default=0) for v in combfold_parsed_results.values()] + results2 = [max(v[:max_t], default=0) for v in af2_results.values()] + res1_high = len([i for i in results1 if i >= th_high]) + res1_acceptable = len([i for i in results1 if th_high > i >= th_accept]) + res2_high = len([i for i in results2 if i >= th_high]) + res2_acceptable = len([i for i in results2 if th_high > i >= th_accept]) + + print(name1, max_t, res1_high, res1_acceptable) + print(name2, max_t, res2_high, res2_acceptable) + + # ax.bar(count, [res1_high / len(pdb_to_subunits)], color='#1f78b4', width=bar_width, edgecolor='grey', + # label=f"{name1}\nHigh") + # ax.bar(count, [res1_acceptable / len(pdb_to_subunits)], color='#1f78b4', alpha=0.5, width=bar_width, + # edgecolor='grey', bottom=[res1_high / len(pdb_to_subunits)], label=f"{name1}\nAcceptable") + # ax.bar(count + bar_width, [res2_high / len(pdb_to_subunits)], color='#ff7f00', width=bar_width, edgecolor='grey', + # label=f"{name2}\nHigh") + # ax.bar(count + bar_width, [res2_acceptable / len(pdb_to_subunits)], color='#ff7f00', alpha=0.5, width=bar_width, + # edgecolor='grey', bottom=[res2_high / len(pdb_to_subunits)], label=f"{name2}\nAcceptable") + ax.bar(count, [res1_high / len(pdb_to_subunits)], color='#1f78b4', width=bar_width, edgecolor='grey', + label=f"{name1} High") + ax.bar(count, [res1_acceptable / len(pdb_to_subunits)], color='#1f78b4', alpha=0.5, width=bar_width, + edgecolor='grey', bottom=[res1_high / len(pdb_to_subunits)], label=f"{name1} Acceptable") + ax.bar(count + bar_width, [res2_high / len(pdb_to_subunits)], color='#ff7f00', width=bar_width, + edgecolor='grey', + label=f"{name2} High") + ax.bar(count + bar_width, [res2_acceptable / len(pdb_to_subunits)], color='#ff7f00', alpha=0.5, width=bar_width, + edgecolor='grey', bottom=[res2_high / len(pdb_to_subunits)], label=f"{name2} Acceptable") + + plt.ylabel('Success rate', fontsize=11) + plt.xticks([i + bar_width / 2 for i in range(len(labels))], labels, fontsize=8) + plt.yticks(np.arange(0.1, 0.9, 0.1), fontsize=8) + + handles, labels = plt.gca().get_legend_handles_labels() + new_labels, new_handles = [], [] + for handle, label in zip(handles, labels): + if label not in new_labels: + new_labels.append(label) + new_handles.append(handle) + ax.legend(new_handles, new_labels, bbox_to_anchor=(-0.35, -0.7), loc='lower left', fontsize=8, ncol=2, + handletextpad=0.2, columnspacing=0.25) + # ax.legend(new_handles, new_labels, bbox_to_anchor=(-0.4, 1.05), loc='lower left', fontsize=6, ncol=2) + fig.set_size_inches(2, 1.5) + fig.set_dpi(300) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "Fig2A.png"), bbox_inches='tight', dpi=300) + + # Fig 2B - Confidence - TM-score + confidence, tm_results = [], [] + + for jobname, results in combfold_results.items(): + if len(results["scores"]) == 0: + continue + conf_key = "weighted_trans_score" + best_confidence = max(list(results["scores"].values()), key=lambda x: x[conf_key]) + confidence.append(best_confidence[conf_key]) + tm_results.append(best_confidence["tm_score"]) + print("confidence correlation:", np.corrcoef(confidence, tm_results)[0][1]) + draw_scatter("Predicted confidence", "TM-score", confidence, tm_results, os.path.join(OUTPUT_FOLDER, "Fig2B.png")) + + # Fig 2C - Weighted connectivity Ratio - TM-score + tm_results = [] + pairwise_connectivity = [] + MAX_T = 10 + + for jobname in sorted(pdb_to_subunits.keys()): + if jobname not in pairs_validation: + continue + tm_results.append(max(combfold_parsed_results.get(jobname, [0])[:MAX_T])) + + connectivity_groups = get_connectivity_groups(pairs_validation[jobname]["pairs_scores"], + list(pairs_validation[jobname]["domains_scores"].keys()), + dockq_th=0.23, pae_th=0) + total_count = connected_count = 0 + for domain_name in pairs_validation[jobname]["domains_scores"].keys(): + res_num = len(pdb_to_subunits[jobname][domain_name.split("_")[0]]["sequence"]) + total_count += res_num + if domain_name in connectivity_groups[0] \ + and pairs_validation[jobname]["domains_scores"][domain_name]["rmsd"] < 10: + connected_count += res_num + pairwise_connectivity.append(connected_count / total_count) + if pairwise_connectivity[-1] >= 0.6 and tm_results[-1] < 0.7: + print("****", jobname, pairwise_connectivity[-1], tm_results[-1]) + print(np.corrcoef(pairwise_connectivity, tm_results)[0][1]) + print("probably possible", len([i for i in pairwise_connectivity if i >= 0.6])) + draw_scatter("Pairwise Connectivity", "TM-score", pairwise_connectivity, tm_results, + os.path.join(OUTPUT_FOLDER, "Fig2C.png")) + print("Pairwise Connectivity correlation:", np.corrcoef(pairwise_connectivity, tm_results)[0][1]) + + # Fig 2D - scatter plot - Combfold vs. AFMv2 + MAX_T = 1 + combfold_tm_results, afm2_tm_results = [], [] + for jobname in pdb_to_subunits: + combfold_tm_results.append(max(combfold_parsed_results.get(jobname, [])[:MAX_T], default=0)) + afm2_tm_results.append(max(af2_results.get(jobname, [])[:MAX_T], default=0)) + if afm2_tm_results[-1] > 0.7 > combfold_tm_results[-1]: + print(jobname, "better on AFMv2", afm2_tm_results[-1], combfold_tm_results[-1]) + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(combfold_tm_results, afm2_tm_results, alpha=0.4, s=10, edgecolor='none') + ax.set_xlabel("CombFold TM-score", fontsize=11) + ax.set_ylabel("AFMv2 TM-score", fontsize=11) + plt.yticks(np.arange(0, 1.2, 0.2), fontsize=8) + plt.xticks(np.arange(0, 1.2, 0.2), fontsize=8) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.plot([0, 1], [0, 1], 'r--') + + plt.savefig(os.path.join(OUTPUT_FOLDER, "Fig2D.png"), bbox_inches='tight', dpi=300) + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/scripts/paper_resources/figures/figure3.py b/scripts/paper_resources/figures/figure3.py new file mode 100644 index 0000000000000000000000000000000000000000..d88b9af48297d6dfcf1615263a5e833592907d2a --- /dev/null +++ b/scripts/paper_resources/figures/figure3.py @@ -0,0 +1,297 @@ +import json +import os +from collections import defaultdict + +import matplotlib.pyplot as plt +import numpy as np +from matplotlib.ticker import MaxNLocator + + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +DATA_PATH = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "data") +OUTPUT_FOLDER = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "output", "figure3") + + +def draw_scatter(name1, name2, x, y, output_path): + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(x, y, alpha=0.4, s=10, edgecolor='none', color="#1f78b4") + ax.xaxis.set_major_locator(MaxNLocator(6)) + ax.yaxis.set_major_locator(MaxNLocator(6)) + plt.yticks(fontsize=8) + plt.xticks(fontsize=8) + plt.xlabel(name1, fontsize=11) + plt.ylabel(name2, fontsize=11) + p = np.poly1d(np.polyfit(x, y, 1)) + x_lin_space = np.linspace(min(x), max(x), 100) + plt.plot(x_lin_space, p(x_lin_space), color="#ff7f00", linewidth=1, linestyle="--") + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + + equation = f'$\\rho = {np.corrcoef(x, y)[0][1]:.2f}$' + plt.annotate(equation, xy=(0.05, 0.9), xycoords='axes fraction', fontsize=8, + bbox=dict(boxstyle='square', facecolor='white', edgecolor="black", lw=0.5, pad=0.2)) + + plt.savefig(output_path, bbox_inches='tight', dpi=300) + + +def get_connectivity_groups(pairs_scores, all_names, dockq_th: float = 0.23, pae_th: float = 0): + subunits_groups = {subunit_name: i for i, subunit_name in enumerate(all_names)} + for subunit_pair, scores in pairs_scores.items(): + subunit_name1, subunit_name2 = subunit_pair.split("_plus_") + if subunits_groups[subunit_name1] == subunits_groups[subunit_name2]: + continue + for score in scores: + if score["dockq"] > dockq_th and score["pae_score"] > pae_th: + group_to_change = subunits_groups[subunit_name2] + for subunit_name in subunits_groups.keys(): + if subunits_groups[subunit_name] == group_to_change: + subunits_groups[subunit_name] = subunits_groups[subunit_name1] + break + group_to_subunit = defaultdict(list) + for subunit, group_id in subunits_groups.items(): + group_to_subunit[group_id].append(subunit) + connectivity_groups = sorted(list(group_to_subunit.values()), key=len, reverse=True) + return connectivity_groups + + +def main(): + os.makedirs(OUTPUT_FOLDER, exist_ok=True) + + # load benchmark info + pdb_to_subunits = {} + benchmark_path = os.path.join(DATA_PATH, "benchmark3") + ignored_pdb_ids = {"1JYM", "1NLX", "1RVV", "1S3Q", "2E6G", "2EWC", "2VYC", "3HHW", "3KIF", "3R90", "4RSU", "5K2M", + "5NFR", "6E7D", "6X04", "6ZEE", "7AJP", "6LNI", "6MST", "6OSJ", "6SDZ", "7NRQ"} + + for filename in os.listdir(os.path.join(benchmark_path, "pdb_infos")): + jobname = filename.split(".")[0] + if not filename.endswith(".json") or jobname in ignored_pdb_ids: + continue + pdb_to_subunits[jobname] = json.load(open(os.path.join(benchmark_path, "pdb_infos", filename), "rb")) + + print("Benchmark size ", len(pdb_to_subunits), "PDB ids: ", list(pdb_to_subunits.keys())) + + homomers = [k for k, v in pdb_to_subunits.items() if len(v) == 1] + homodimers = [k for k, v in pdb_to_subunits.items() if len(v) == 2] + + print("Homomers: ", len(homomers), "Homodimers: ", len(homodimers)) + + # load combfold results + combfold_results = json.load(open(os.path.join(benchmark_path, "combfold_results.json"), "r")) + combfold_results = {k: v for k, v in combfold_results.items() if v is not None and k in pdb_to_subunits} + combfold_parsed_results = {} + for jobname, results in combfold_results.items(): + if not results["scores"]: + continue + tm_and_scores = [(result['weighted_trans_score'], result['tm_score']) for result in results["scores"].values()] + combfold_parsed_results[jobname] = [i[1] for i in sorted(tm_and_scores, reverse=True)] + + pairs_validation = json.load(open(os.path.join(benchmark_path, "pairs_validation.json"), "r")) + + print("CombFold able to assemble ", len(combfold_parsed_results)) + print("CombFold able to assemble correctly (TM-score > 0.7) ", len([i for i in combfold_parsed_results.values() + if max(i) > 0.7])) + + # load MoLPC results + mcts_results1_path = os.path.join(benchmark_path, "FD_all_trimer_mmscores.csv") + mcts_results2_path = os.path.join(benchmark_path, "AFM_v2_all_trimer_mmscores.csv") + + mcts_results1 = {i.split(",")[1]: float(i.split(",")[4]) for i in + open(mcts_results1_path, "r").read().split("\n")[1:-1] if i.split(",")[2] == i.split(",")[3]} + mcts_results2 = {i.split(",")[1]: float(i.split(",")[4]) for i in + open(mcts_results2_path, "r").read().split("\n")[1:-1] if i.split(",")[2] == i.split(",")[3]} + mcts_results = {} + for k in set(list(mcts_results1.keys()) + list(mcts_results2.keys())): + if k not in pdb_to_subunits: + continue + mcts_results[k] = [] + if k in mcts_results1: + mcts_results[k].append(mcts_results1[k]) + if k in mcts_results2: + mcts_results[k].append(mcts_results2[k]) + + print("MoLPC able to assemble ", len(mcts_results)) + print("MoLPC able to assemble correctly (TM-score > 0.7) ", len([i for i in mcts_results.values() + if max(i) > 0.7])) + + # Fig 3A - bar graph - CombFold vs MoLPC + name1, name2 = "CombFold", "MoLPC" + th_high, th_accept = 0.8, 0.7 + bar_width = 0.3 + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + + labels = [] + for count, max_t in enumerate([1, 5, 10]): + labels.append(f"Top {max_t}") + results1 = [max(v[:max_t], default=0) for v in combfold_parsed_results.values()] + results2 = [max(v[:max_t], default=0) for v in mcts_results.values()] + res1_high = len([i for i in results1 if i >= th_high]) + res1_acceptable = len([i for i in results1 if th_high > i >= th_accept]) + res2_high = len([i for i in results2 if i >= th_high]) + res2_acceptable = len([i for i in results2 if th_high > i >= th_accept]) + + print(name1, max_t, res1_high, res1_acceptable) + print(name2, max_t, res2_high, res2_acceptable) + + # ax.bar(count, [res1_high / len(pdb_to_subunits)], color='#1f78b4', width=bar_width, edgecolor='grey', + # label=f"{name1}\nHigh") + # ax.bar(count, [res1_acceptable / len(pdb_to_subunits)], color='#1f78b4', alpha=0.5, width=bar_width, + # edgecolor='grey', bottom=[res1_high / len(pdb_to_subunits)], label=f"{name1}\nAcceptable") + # ax.bar(count + bar_width, [res2_high / len(pdb_to_subunits)], color='#ff7f00', width=bar_width, edgecolor='grey', + # label=f"{name2}\nHigh") + # ax.bar(count + bar_width, [res2_acceptable / len(pdb_to_subunits)], color='#ff7f00', alpha=0.5, width=bar_width, + # edgecolor='grey', bottom=[res2_high / len(pdb_to_subunits)], label=f"{name2}\nAcceptable") + ax.bar(count, [res1_high / len(pdb_to_subunits)], color='#1f78b4', width=bar_width, edgecolor='grey', + label=f"{name1} High") + ax.bar(count, [res1_acceptable / len(pdb_to_subunits)], color='#1f78b4', alpha=0.5, width=bar_width, + edgecolor='grey', bottom=[res1_high / len(pdb_to_subunits)], label=f"{name1} Acceptable") + ax.bar(count + bar_width, [res2_high / len(pdb_to_subunits)], color='#ff7f00', width=bar_width, + edgecolor='grey', + label=f"{name2} High") + ax.bar(count + bar_width, [res2_acceptable / len(pdb_to_subunits)], color='#ff7f00', alpha=0.5, width=bar_width, + edgecolor='grey', bottom=[res2_high / len(pdb_to_subunits)], label=f"{name2} Acceptable") + + plt.ylabel('Success rate', fontsize=11) + plt.xticks([i + bar_width / 2 for i in range(len(labels))], labels, fontsize=8) + plt.yticks(np.arange(0.1, 0.7, 0.1), fontsize=8) + + handles, labels = plt.gca().get_legend_handles_labels() + new_labels, new_handles = [], [] + for handle, label in zip(handles, labels): + if label not in new_labels: + new_labels.append(label) + new_handles.append(handle) + # ax.legend(new_handles, new_labels, bbox_to_anchor=(1, -0.2), loc='lower left', fontsize=8) + ax.legend(new_handles, new_labels, bbox_to_anchor=(1, -0.2), loc='lower left', fontsize=7, ncol=4, + handletextpad=0.2, columnspacing=0.25) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "Fig3A.png"), bbox_inches='tight', dpi=300) + + # Fig 3B - Homomer vs. Hetromer + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + + homomers_count = len(homomers) + heteromers_count = len(pdb_to_subunits) - homomers_count + MAX_T = 1 + + results1 = [max(v[:MAX_T], default=0) for k, v in combfold_parsed_results.items() if k in homomers] + results2 = [max(v[:MAX_T], default=0) for k, v in mcts_results.items() if k in homomers] + res1_high = len([i for i in results1 if i >= th_high]) / homomers_count + res1_acceptable = len([i for i in results1 if th_high > i >= th_accept]) / homomers_count + res2_high = len([i for i in results2 if i >= th_high]) / homomers_count + res2_acceptable = len([i for i in results2 if th_high > i >= th_accept]) / homomers_count + + ax.bar(0, [res1_high], color='#1f78b4', width=bar_width, edgecolor='grey', label=f"{name1} High") + ax.bar(0, [res1_acceptable], color='#1f78b4', alpha=0.5, width=bar_width, edgecolor='grey', bottom=[res1_high], + label=f"{name1} Acceptable") + ax.bar(0 + bar_width, [res2_high], color='#ff7f00', width=bar_width, edgecolor='grey', label=f"{name2} High") + ax.bar(0 + bar_width, [res2_acceptable], color='#ff7f00', alpha=0.5, width=bar_width, edgecolor='grey', + bottom=[res2_high], label=f"{name2} Acceptable") + + results1 = [max(v[:MAX_T], default=0) for k, v in combfold_parsed_results.items() if k not in homomers] + results2 = [max(v[:MAX_T], default=0) for k, v in mcts_results.items() if k not in homomers] + res1_high = len([i for i in results1 if i >= th_high]) / heteromers_count + res1_acceptable = len([i for i in results1 if th_high > i >= th_accept]) / heteromers_count + res2_high = len([i for i in results2 if i >= th_high]) / heteromers_count + res2_acceptable = len([i for i in results2 if th_high > i >= th_accept]) / heteromers_count + + ax.bar(1, [res1_high], color='#1f78b4', width=bar_width, edgecolor='grey', label=f"{name1} High") + ax.bar(1, [res1_acceptable], color='#1f78b4', alpha=0.5, width=bar_width, edgecolor='grey', bottom=[res1_high], + label=f"{name1} Acceptable") + ax.bar(1 + bar_width, [res2_high], color='#ff7f00', width=bar_width, edgecolor='grey', label=f"{name2} High") + ax.bar(1 + bar_width, [res2_acceptable], color='#ff7f00', alpha=0.5, width=bar_width, edgecolor='grey', + bottom=[res2_high], label=f"{name2} Acceptable") + + plt.ylabel('Success rate', fontsize=11) + plt.xticks([i + bar_width / 2 for i in range(2)], ["Homomers", "Heteromers"], fontsize=11) + + plt.gca().spines['top'].set_visible(False) + + plt.yticks(np.arange(0.1, 0.7, 0.1), fontsize=8) + + plt.gca().spines['right'].set_visible(False) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "Fig3B.png"), bbox_inches='tight', dpi=300) + + # Fig 3C - TM score scatter plot + MAX_T = 1 + our_tm_results, mcts_tm_results = [], [] + for jobname in pdb_to_subunits: + our_tm_results.append(max(combfold_parsed_results.get(jobname, [])[:MAX_T], default=0)) + mcts_tm_results.append(max(mcts_results.get(jobname, [])[:MAX_T], default=0)) + if mcts_tm_results[-1] > 0.7 and our_tm_results[-1] < 0.7: + print(jobname, "better on MoLPC", mcts_tm_results[-1], our_tm_results[-1]) + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(our_tm_results, mcts_tm_results, alpha=0.4, s=10, edgecolor='none') + ax.set_xlabel("CombFold TM-score", fontsize=11) + ax.set_ylabel("MoLPC TM-score", fontsize=11) + plt.yticks(np.arange(0, 1.2, 0.2), fontsize=8) + plt.xticks(np.arange(0, 1.2, 0.2), fontsize=8) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.plot([0, 1], [0, 1], 'r--') + + plt.savefig(os.path.join(OUTPUT_FOLDER, "Fig3C.png"), bbox_inches='tight', dpi=300) + + # Fig 3D - Confidence - TM-score + confidence, tm_results = [], [] + + for jobname, results in combfold_results.items(): + if len(results["scores"]) == 0: + continue + conf_key = "weighted_trans_score" + best_confidence = max(list(results["scores"].values()), key=lambda x: x[conf_key]) + confidence.append(best_confidence[conf_key]) + tm_results.append(best_confidence["tm_score"]) + print("confidence correlation:", np.corrcoef(confidence, tm_results)[0][1]) + draw_scatter("Predicted confidence", "TM-score", confidence, tm_results, os.path.join(OUTPUT_FOLDER, "Fig3D.png")) + + # Fig 3E - Amino acids count - TM-score + MAX_T = 1 + tm_results = [] + res_counts = [] + for jobname in pdb_to_subunits: + res_counts.append(sum(len(subunit['chain_names']) * len(subunit['sequence']) + for subunit in pdb_to_subunits[jobname].values())) + tm_results.append(max(combfold_parsed_results.get(jobname, [0])[:MAX_T])) + print("complex length correlation:", np.corrcoef(res_counts, tm_results)[0][1]) + draw_scatter("Number of amino acids", "TM-score", res_counts, tm_results, + os.path.join(OUTPUT_FOLDER, "Fig3E.png")) + + # Fig 3F - Weighted connectivity Ratio - TM-score + tm_results = [] + pairwise_connectivity = [] + MAX_T = 10 + + for jobname in sorted(pdb_to_subunits.keys()): + if jobname not in pairs_validation: + continue + tm_results.append(max(combfold_parsed_results.get(jobname, [0])[:MAX_T])) + + connectivity_groups = get_connectivity_groups(pairs_validation[jobname]["pairs_scores"], + list(pairs_validation[jobname]["domains_scores"].keys()), + dockq_th=0.23, pae_th=0) + total_count = connected_count = 0 + for domain_name in pairs_validation[jobname]["domains_scores"].keys(): + res_num = len(pdb_to_subunits[jobname][domain_name.split("_")[0]]["sequence"]) + total_count += res_num + if domain_name in connectivity_groups[0] \ + and pairs_validation[jobname]["domains_scores"][domain_name]["rmsd"] < 10: + connected_count += res_num + pairwise_connectivity.append(connected_count / total_count) + if pairwise_connectivity[-1] >= 0.6 and tm_results[-1] < 0.7: + print("****", jobname, pairwise_connectivity[-1], tm_results[-1]) + print(np.corrcoef(pairwise_connectivity, tm_results)[0][1]) + print("probably possible", len([i for i in pairwise_connectivity if i >= 0.6])) + draw_scatter("Pairwise Connectivity", "TM-score", pairwise_connectivity, tm_results, + os.path.join(OUTPUT_FOLDER, "Fig3F.png")) + print("Pairwise Connectivity correlation:", np.corrcoef(pairwise_connectivity, tm_results)[0][1]) + + +if __name__ == "__main__": + main() diff --git a/scripts/paper_resources/figures/figureS2.py b/scripts/paper_resources/figures/figureS2.py new file mode 100644 index 0000000000000000000000000000000000000000..578376421df5b9dcbefcfaf56022feb10cb6f51a --- /dev/null +++ b/scripts/paper_resources/figures/figureS2.py @@ -0,0 +1,152 @@ +import json +import os + +import matplotlib.pyplot as plt +import numpy as np + + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +DATA_PATH = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "data") +OUTPUT_FOLDER = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "output", "figureS2") + + +def main(): + os.makedirs(OUTPUT_FOLDER, exist_ok=True) + + # load benchmark info + pdb_to_subunits = {} + benchmark_path = os.path.join(DATA_PATH, "benchmark2") + + for filename in os.listdir(os.path.join(benchmark_path, "pdb_infos")): + jobname = filename.split(".")[0] + if not filename.endswith(".json"): + continue + pdb_to_subunits[jobname] = json.load(open(os.path.join(benchmark_path, "pdb_infos", filename), "rb")) + + print("Benchmark size ", len(pdb_to_subunits), "PDB ids: ", list(pdb_to_subunits.keys())) + + # load combfold results + combfold_results = json.load(open(os.path.join(benchmark_path, "combfold_results.json"), "r")) + combfold_results = {k: v for k, v in combfold_results.items() if v is not None and k in pdb_to_subunits} + combfold_parsed_results = {} + for jobname, results in combfold_results.items(): + if not results["scores"]: + continue + tm_and_scores = [(result['weighted_trans_score'], result['tm_score']) for result in results["scores"].values()] + combfold_parsed_results[jobname] = [i[1] for i in sorted(tm_and_scores, reverse=True)] + + print("CombFold able to assemble ", len(combfold_parsed_results)) + print("CombFold able to assemble correctly (TM-score > 0.7) ", len([i for i in combfold_parsed_results.values() + if max(i) > 0.7])) + + # load AFMv3 results + afm3_results_path = os.path.join(benchmark_path, "AFMv3_results.json") + afm3_results = {} + + validation_results = json.load(open(afm3_results_path, "r")) + all_jobnames = {i.split("_")[0] for i in validation_results} + + for jobname in all_jobnames: + all_jobs = [i for i in validation_results if i.startswith(jobname)] + all_jobs_ranked = [i for i in all_jobs if "rank" in i] + if all_jobs_ranked: + all_jobs = all_jobs_ranked + all_jobs.sort() + afm3_results[jobname] = [validation_results[filename]["tm_score"] for filename in all_jobs] + + print("AFMv3 able to assemble ", len([i for i in afm3_results.values() if i])) + + # load rossetta results + rosetta_results_path = os.path.join(benchmark_path, "rosetta_results.json") + rosetta_results_json = json.load(open(rosetta_results_path, "r")) + rosetta_results = {jobname: [i["tm_score"] for i in results.values()] if results else [] + for jobname, results in rosetta_results_json.items()} + + print("Rosetta able to assemble ", len([i for i in rosetta_results.values() if i])) + + # Create bar plot + name1, name2, name3 = "CombFold", "AFMv3", "RosettaFold2" + th_high, th_accept = 0.8, 0.7 + bar_width = 0.3 + fig, ax = plt.subplots() + + labels = [] + for count, max_t in enumerate([1, 5, 10]): + labels.append(f"Top {max_t}") + results1 = [max(v[:max_t], default=0) for v in combfold_parsed_results.values()] + results2 = [max(v[:max_t], default=0) for v in afm3_results.values()] + results3 = [max(v[:max_t], default=0) for v in rosetta_results.values()] + res1_high = len([i for i in results1 if i >= th_high]) + res1_acceptable = len([i for i in results1 if th_high > i >= th_accept]) + res2_high = len([i for i in results2 if i >= th_high]) + res2_acceptable = len([i for i in results2 if th_high > i >= th_accept]) + res3_high = len([i for i in results3 if i >= th_high]) + res3_acceptable = len([i for i in results3 if th_high > i >= th_accept]) + + print(name1, max_t, res1_high, res1_acceptable) + print(name2, max_t, res2_high, res2_acceptable) + print(name3, max_t, res3_high, res3_acceptable) + + ax.bar(count, [res1_high / len(pdb_to_subunits)], color='#1f78b4', width=bar_width, edgecolor='grey', + label=f"{name1}\nHigh") + ax.bar(count, [res1_acceptable / len(pdb_to_subunits)], color='#1f78b4', alpha=0.5, width=bar_width, + edgecolor='grey', bottom=[res1_high / len(pdb_to_subunits)], label=f"{name1}\nAcceptable") + ax.bar(count + bar_width, [res2_high / len(pdb_to_subunits)], color='#ff7f00', width=bar_width, edgecolor='grey', + label=f"{name2}\nHigh") + ax.bar(count + bar_width, [res2_acceptable / len(pdb_to_subunits)], color='#ff7f00', alpha=0.5, width=bar_width, + edgecolor='grey', bottom=[res2_high / len(pdb_to_subunits)], label=f"{name2}\nAcceptable") + ax.bar(count + 2 * bar_width, [res3_high / len(pdb_to_subunits)], color='#33a02c', width=bar_width, edgecolor='grey', + label=f"{name3}\nHigh") + ax.bar(count + 2 * bar_width, [res3_acceptable / len(pdb_to_subunits)], color='#33a02c', alpha=0.5, width=bar_width, + edgecolor='grey', bottom=[res3_high / len(pdb_to_subunits)], label=f"{name3}\nAcceptable") + + plt.ylabel('Success rate', fontsize=11) + plt.xticks([i + bar_width / 2 for i in range(len(labels))], labels, fontsize=8) + plt.yticks(np.arange(0.1, 0.9, 0.1), fontsize=8) + + handles, labels = plt.gca().get_legend_handles_labels() + new_labels, new_handles = [], [] + for handle, label in zip(handles, labels): + if "High" not in label: + continue + small_label = label.replace("\nHigh", "") + if small_label not in new_labels: + new_labels.append(small_label) + new_handles.append(handle) + ax.legend(new_handles, new_labels, bbox_to_anchor=(1, 0), loc='lower left', fontsize=8, ncol=2) + + fig.set_size_inches(2, 1.5) + fig.set_dpi(300) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "FigS2A.png"), bbox_inches='tight', dpi=300) + + # Fig S2B - scatter plot - Combfold vs. AFMv3 + MAX_T = 1 + combfold_tm_results, afm2_tm_results = [], [] + for jobname in pdb_to_subunits: + combfold_tm_results.append(max(combfold_parsed_results.get(jobname, [])[:MAX_T], default=0)) + afm2_tm_results.append(max(afm3_results.get(jobname, [])[:MAX_T], default=0)) + if afm2_tm_results[-1] > 0.7 > combfold_tm_results[-1]: + print(jobname, "better on AFMv3", afm2_tm_results[-1], combfold_tm_results[-1]) + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(combfold_tm_results, afm2_tm_results, alpha=0.4, s=10, edgecolor='none') + ax.set_xlabel("CombFold", fontsize=11) + ax.set_ylabel("AFMv3", fontsize=11) + plt.yticks(np.arange(0, 1.2, 0.2), fontsize=8) + plt.xticks(np.arange(0, 1.2, 0.2), fontsize=8) + + ax.text(0.5, 1.1, "Top-1 TM-score", ha='center', va='center', transform=ax.transAxes, fontsize=11) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.plot([0, 1], [0, 1], 'r--') + + plt.savefig(os.path.join(OUTPUT_FOLDER, "FigS2B.png"), bbox_inches='tight', dpi=300) + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/scripts/paper_resources/figures/figureS3.py b/scripts/paper_resources/figures/figureS3.py new file mode 100644 index 0000000000000000000000000000000000000000..677c41cb21e1b1f9a6722829fb12234139adf764 --- /dev/null +++ b/scripts/paper_resources/figures/figureS3.py @@ -0,0 +1,61 @@ +import json +import os +import matplotlib.pyplot as plt +import numpy as np +from matplotlib.ticker import MaxNLocator + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +DATA_PATH = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "data") +OUTPUT_FOLDER = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "output", "figureS3") + + +def main(): + PAE_TH = 50 + os.makedirs(OUTPUT_FOLDER, exist_ok=True) + + pairs_validation_v2 = json.load(open(os.path.join(DATA_PATH, "benchmark1", "pairs_validation.json"), "r")) + pairs_validation_v3 = json.load(open(os.path.join(DATA_PATH, "benchmark2", "pairs_validation.json"), "r")) + + v2_scores = [] + for jobname in pairs_validation_v2: + for pair_scores in pairs_validation_v2[jobname]["pairs_scores"].values(): + scores_to_use = [i for i in pair_scores if i["pae_score"] > PAE_TH] + if len(scores_to_use) == 0: + continue + v2_scores.append(max([i["dockq"] for i in scores_to_use])) + + v3_scores = [] + for jobname in pairs_validation_v3: + for pair_scores in pairs_validation_v3[jobname]["pairs_scores"].values(): + scores_to_use = [i for i in pair_scores if i["pae_score"] > PAE_TH] + if len(scores_to_use) == 0: + continue + v3_scores.append(max([i["dockq"] for i in scores_to_use])) + + print("medians", np.median(v2_scores), np.median(v3_scores)) + for DOCKQ_TH in [0.23, 0.49, 0.8]: + print("dockq th:", DOCKQ_TH) + print("v2", len(v2_scores), len([i for i in v2_scores if i > DOCKQ_TH])) + print("v3", len(v3_scores), len([i for i in v3_scores if i > DOCKQ_TH])) + + data_to_plot = [v2_scores, v3_scores] + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.xaxis.set_major_locator(MaxNLocator(6)) + ax.yaxis.set_major_locator(MaxNLocator(6)) + plt.yticks(fontsize=8) + plt.xticks(fontsize=8) + + ax.violinplot(data_to_plot, showmedians=True) + + ax.set_xticks([1, 2]) + ax.set_xticklabels(["AFMv2\n(Benchmark 1)", "AFMv3\n(Benchmark 2)"]) + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.ylabel('DockQ', fontsize=11) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "FigS3.png"), bbox_inches='tight', dpi=300) + + +if __name__ == "__main__": + main() diff --git a/scripts/paper_resources/figures/figureS4.py b/scripts/paper_resources/figures/figureS4.py new file mode 100644 index 0000000000000000000000000000000000000000..23c280da96f05d9cb00d5483cdea19e4e2c0472b --- /dev/null +++ b/scripts/paper_resources/figures/figureS4.py @@ -0,0 +1,127 @@ +import json +import math +import os + +import matplotlib.pyplot as plt +import numpy as np +import scipy + + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +DATA_PATH = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "data") +OUTPUT_FOLDER = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "output", "figureS4") + + +def main(): + os.makedirs(OUTPUT_FOLDER, exist_ok=True) + + # load benchmark info + pdb_to_subunits = {} + benchmark_path = os.path.join(DATA_PATH, "benchmark2") + + for filename in os.listdir(os.path.join(benchmark_path, "pdb_infos")): + jobname = filename.split(".")[0] + if not filename.endswith(".json"): + continue + pdb_to_subunits[jobname] = json.load(open(os.path.join(benchmark_path, "pdb_infos", filename), "rb")) + + print("Benchmark size ", len(pdb_to_subunits), "PDB ids: ", list(pdb_to_subunits.keys())) + + # fig a - ICS scores + afm_ics = {'7QRU': 0.8875607022786702, '7OZN': 0, '8BEL': 0.7880794701986755, '7ZKQ': 0.3887775551102204, '7E8T': 0, '7T3B': 0.6454709058188361, '7OBA': 0, '8ADN': 0, '7ARC': 0.4630650496141124, '7XHO': 0, '8CTE': 0, '8A3T': 0, '7T2R': 0.8136942675159236, '8E9G': 0, '8ADL': 0, '7UIC': 0, '8HIL': 0.663960306720794, '7PKN': 0.735445836403832, '7USE': 0.823474615742897, '8FEE': 0.7976314872866598, '7P2Y': 0, '7QVE': 0, '7WFF': 0, '8A5O': 0.7162534435261708, '8F5O': 0} + combfold_ics = {'7QRU': 0.8370890284447728, '7OZN': 0, '8BEL': 0.6606606606606606, '7ZKQ': 0.1755062680810029, '7E8T': 0.26416168516937094, '7T3B': 0.659914712153518, '7OBA': 0.49898511502029774, '8ADN': 0.39416432045047345, '7ARC': 0.360079387581514, '7XHO': 0.12848370335380258, '8CTE': 0.31272210376687987, '8A3T': 0.19494769073743298, '7T2R': 0.7802621434078643, '8E9G': 0.5614627285513363, '8ADL': 0, '7UIC': 0.16527390900649955, '8HIL': 0.35519387266634755, '7PKN': 0.22074074074074074, '7USE': 0.5253557095950383, '8FEE': 0.06477409036385445, '7P2Y': 0.34454358270418667, '7QVE': 0.2577530719719134, '7WFF': 0.5515331355093966, '8A5O': 0.24546424759871932, '8F5O': 0.0031237797735259665} + # relaxed: + # combfold_ics = {'7QRU': 0.7505800464037122, '7OZN': 0, '8BEL': 0.6078199052132701, '7ZKQ': 0.17944250871080136, '7E8T': 0.2566658360328931, '7T3B': 0.6181506849315069, '7OBA': 0.47959327778562344, '8ADN': 0, '7ARC': 0.3612124261099233, '7XHO': 0, '8CTE': 0, '8A3T': 0, '7T2R': 0.7269395235186317, '8E9G': 0.5418730832743571, '8ADL': 0, '7UIC': 0.16054654141759178, '8HIL': 0.34356084324775626, '7PKN': 0.21782639050500346, '7USE': 0.49237472766884527, '8FEE': 0.08069277701239914, '7P2Y': 0.37913858775271025, '7QVE': 0, '7WFF': 0.557182820470627, '8A5O': 0.2362052274927396, '8F5O': 0} + afm_results, combfold_results = [], [] + for pdb_id in afm_ics: + afm_results.append(afm_ics[pdb_id]) + combfold_results.append(combfold_ics[pdb_id]) + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(combfold_results, afm_results, alpha=0.4, s=10, edgecolor='none') + ax.set_xlabel("CombFold ICS", fontsize=11) + ax.set_ylabel("AFMv3 ICS", fontsize=11) + plt.yticks(np.arange(0, 1.2, 0.2), fontsize=8) + plt.xticks(np.arange(0, 1.2, 0.2), fontsize=8) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.plot([0, 1], [0, 1], 'r--') + + plt.savefig(os.path.join(OUTPUT_FOLDER, "FigS4a.png"), bbox_inches='tight', dpi=300) + + # Fig b - Prodigy scores + prodigy_scores = json.load(open(os.path.join(benchmark_path, "prodigy_results.json"), "r")) + + joined_scores_targets, joined_scores_models = [], [] + for pdb_id, scores in prodigy_scores.items(): + if scores is None or len(scores) == 0: + continue + for score_key, score in scores.items(): + if score[1] is None: + continue + + if min(score[0], score[1]) < 1e-30: + print("Skipping ", score[0], score[1], "for ", pdb_id, "as it is too small") + continue + if abs(math.log(score[0], 10) - math.log(score[1], 10)) > 10: + print("Large diff ", pdb_id, score_key, score[0], score[1]) + joined_scores_targets.append(score[0]) + joined_scores_models.append(score[1]) + + print("values", len(scores), joined_scores_targets[-1 * len(scores):], joined_scores_models[-1 * len(scores):]) + print("correlation for ", pdb_id, np.corrcoef(joined_scores_targets[-1 * len(scores):], + joined_scores_models[-1 * len(scores):])[0][1]) + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(joined_scores_targets, joined_scores_models, alpha=0.4, s=10, edgecolor='none') + ax.set_xlabel("Experimental structure", fontsize=11) + ax.set_ylabel("CombFold Top-1 model", fontsize=11) + + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.plot([0, 1], [0, 1], 'r--', lw=0.5) + + plt.xscale('log') + plt.yscale('log') + + plt.xlim(10 ** -30, 1) + plt.ylim(10 ** -30, 1) + + corr = scipy.stats.spearmanr(joined_scores_targets, joined_scores_models)[0] + + equation = f'$\\rho = {corr:.2f}$' + + plt.annotate(equation, xy=(0.05, 0.9), xycoords='axes fraction', fontsize=8, + bbox=dict(boxstyle='square', facecolor='white', edgecolor="black", lw=0.5, pad=0.2)) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "FigS4b.png"), bbox_inches='tight', dpi=300) + + # clashes: + not_relaxed, relaxed = [], [] + for line in open(os.path.join(benchmark_path, "clashscores.csv"), "r").read().split("\n")[1:]: + if not line: + continue + pdb_id, score_not_relaxed, score_relaxed = line.split(",")[:3] + not_relaxed.append(float(score_not_relaxed)) + relaxed.append(float(score_relaxed)) + + data_to_plot = [not_relaxed, relaxed] + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + plt.yticks(fontsize=11) + plt.xticks(fontsize=11) + + ax.violinplot(data_to_plot, showmedians=True) + + ax.set_xticks([1, 2]) + ax.set_xticklabels(["No relaxation", "Relaxed"]) + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.ylabel('MolProbity clashscore', fontsize=11) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "FigS4c.png"), bbox_inches='tight', dpi=300) + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/scripts/paper_resources/figures/figureS6.py b/scripts/paper_resources/figures/figureS6.py new file mode 100644 index 0000000000000000000000000000000000000000..fab147d4dd094d45e21eafee8db6e881932a2881 --- /dev/null +++ b/scripts/paper_resources/figures/figureS6.py @@ -0,0 +1,115 @@ +import json +import os + +import matplotlib.pyplot as plt +import numpy as np +from matplotlib.ticker import MaxNLocator + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +DATA_PATH = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "data") +OUTPUT_FOLDER = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "output", "figureS6") + + +def score_to_pae(score): + # score = 100 - (1 / 4) * (full_pae_avg ** 2) + return np.sqrt((100 - score) * 4) + + +def to_pae_scores(scores): + return [score_to_pae(score) for score in scores] + + +def draw_scatter(name1, name2, x, y, output_path, y_lim=None): + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(x, y, alpha=0.4, s=10, edgecolor='none', color="#1f78b4") + ax.xaxis.set_major_locator(MaxNLocator(6)) + ax.yaxis.set_major_locator(MaxNLocator(6)) + plt.yticks(fontsize=8) + plt.xticks(fontsize=8) + plt.xlabel(name1, fontsize=11) + plt.ylabel(name2, fontsize=11) + p = np.poly1d(np.polyfit(x, y, 1)) + x_lin_space = np.linspace(min(x), max(x), 100) + plt.plot(x_lin_space, p(x_lin_space), color="#ff7f00", linewidth=1, linestyle="--") + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + + if y_lim is not None: + plt.ylim(y_lim) + + equation = f'$\\rho = {np.corrcoef(x, y)[0][1]:.2f}$' + # plt.annotate(equation, xy=(0.05, 0.9), xycoords='axes fraction', fontsize=8, + # bbox=dict(boxstyle='square', facecolor='white', edgecolor="black", lw=0.5, pad=0.2)) + plt.annotate(equation, xy=(0.7, 0.9), xycoords='axes fraction', fontsize=8, + bbox=dict(boxstyle='square', facecolor='white', edgecolor="black", lw=0.5, pad=0.2)) + + plt.savefig(output_path, bbox_inches='tight', dpi=300) + + +def main(): + # load benchmark info + benchmark_path = os.path.join(DATA_PATH, "benchmark2") + scores_by_pdb = json.load(open(os.path.join(benchmark_path, "rmsd_validate.json"), "r")) + os.makedirs(OUTPUT_FOLDER, exist_ok=True) + + rmsds = [] + iptms = [] + iplddt = [] + weighted_iplddt = [] + full_pae = [] + processed_pae = [] + """ + {'pdb': 'HDF_NDF_unrelaxed_rank_001_alphafold2_multimer_v3_model_2_seed_000.pdb', 'iptm': 0.55, + 'rmsd': 9.05883774873516, 's1_plddt': 76.62620098039216, 's1_iplddt': 76.20222222222222, + 's1_pae': 10.695484849577085, 's2_plddt': 89.00289827255278, 's2_iplddt': 74.16875, 's2_pae': 5.845915539656869, + 'full_pae': 17.015451902450042, 'interface_pae': 8.971527777777778, 'interface1_size': 9, 'interface2_size': 8} + """ + for pdb_id, scores in scores_by_pdb.items(): + for score in scores: + rmsds.append(score["rmsd"]) + iptms.append(score["iptm"]) + iplddt.append((score["s1_iplddt"] + score["s2_iplddt"]) / 2) + weighted_iplddt.append((score["interface1_size"] * score["s1_iplddt"] + + score["interface2_size"] * score["s2_iplddt"]) + / (score["interface1_size"] + score["interface2_size"])) + processed_pae.append(max([1, 100 - (1 / 4) * (score["full_pae"] ** 2)])) + full_pae.append(score["full_pae"]) + + draw_scatter("RMSD", "ipTM", rmsds, iptms, os.path.join(OUTPUT_FOLDER, "FigS6a.png"), y_lim=(0, 1)) + draw_scatter("RMSD", "ipLDDT", rmsds, iplddt, os.path.join(OUTPUT_FOLDER, "FigS6b.png"), y_lim=(0, 100)) + draw_scatter("RMSD", "Normalized ipLDDT", rmsds, weighted_iplddt, os.path.join(OUTPUT_FOLDER, "FigS6c.png"), + y_lim=(0, 100)) + draw_scatter("RMSD", "Full PAE", rmsds, full_pae, os.path.join(OUTPUT_FOLDER, "FigS6d.png"), y_lim=(0, 35)) + draw_scatter("RMSD", "CombFold Score", rmsds, processed_pae, os.path.join(OUTPUT_FOLDER, "FigS6e.png"), + y_lim=(0, 100)) + + # Fig F + all_pae_scores = json.load(open(os.path.join(DATA_PATH, "benchmark2", "pae_data", "all_pae_scores.json"), "r")) + used_pae_scores = json.load(open(os.path.join(DATA_PATH, "benchmark2", "pae_data", "used_pae_scores.json"), "r")) + top1_used_pae_scores = json.load(open(os.path.join(DATA_PATH, "benchmark2", "pae_data", + "top1_used_pae_scores.json"), "r")) + + data_to_plot = [to_pae_scores(all_pae_scores), to_pae_scores(top1_used_pae_scores)] + + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.xaxis.set_major_locator(MaxNLocator(6)) + ax.yaxis.set_major_locator(MaxNLocator(6)) + plt.yticks(fontsize=8) + plt.xticks(fontsize=8) + + ax.violinplot(data_to_plot, showmedians=True) + + ax.set_xticks([1, 2]) + ax.set_xticklabels(["All Generated", "Used in Top1 Results"]) + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + plt.ylabel('PAE scores', fontsize=11) + + print("medians: ", np.median(all_pae_scores), np.median(top1_used_pae_scores)) + print("means: ", np.mean(all_pae_scores), np.mean(top1_used_pae_scores)) + + plt.savefig(os.path.join(OUTPUT_FOLDER, "FigS6f.png"), bbox_inches='tight', dpi=300) + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/scripts/paper_resources/figures/figureS7.py b/scripts/paper_resources/figures/figureS7.py new file mode 100644 index 0000000000000000000000000000000000000000..8350110df86b5c6be7dce2f6ca60a5605b112134 --- /dev/null +++ b/scripts/paper_resources/figures/figureS7.py @@ -0,0 +1,172 @@ +import json +import math +import os + +import matplotlib.pyplot as plt +import numpy as np +from matplotlib.ticker import MaxNLocator + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +DATA_PATH = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "data") +OUTPUT_FOLDER = os.path.join(os.path.dirname(THIS_SCRIPT_PATH), "output", "figureS7") + + +def draw_scatter(name1, name2, x, y, output_path): + fig, ax = plt.subplots(figsize=(2.25, 1.75), dpi=600) + ax.scatter(x, y, alpha=0.4, s=10, edgecolor='none', color="#1f78b4") + ax.xaxis.set_major_locator(MaxNLocator(6)) + ax.yaxis.set_major_locator(MaxNLocator(6)) + plt.yticks(fontsize=8) + plt.xticks(fontsize=8) + plt.xlabel(name1, fontsize=11) + plt.ylabel(name2, fontsize=11) + p = np.poly1d(np.polyfit(x, y, 1)) + x_lin_space = np.linspace(min(x), max(x), 100) + plt.plot(x_lin_space, p(x_lin_space), color="#ff7f00", linewidth=1, linestyle="--") + plt.gca().spines['top'].set_visible(False) + plt.gca().spines['right'].set_visible(False) + + def format_func(value, tick_number=None): + num_thousands = 0 if abs(value) < 1000 else math.floor(math.log10(abs(value)) / 3) + value = round(value / 1000 ** num_thousands, 2) + return f'{value:g}' + ' KMGTPEZY'[num_thousands] + ax.xaxis.set_major_formatter(plt.FuncFormatter(format_func)) + ax.yaxis.set_major_formatter(plt.FuncFormatter(format_func)) + + equation = f'$\\rho = {np.corrcoef(x, y)[0][1]:.2f}$' + plt.annotate(equation, xy=(0.05, 0.9), xycoords='axes fraction', fontsize=8, + bbox=dict(boxstyle='square', facecolor='white', edgecolor="black", lw=0.5, pad=0.2)) + + plt.savefig(output_path, bbox_inches='tight', dpi=300) + + +def get_duration_json(json_path): + os.makedirs(OUTPUT_FOLDER, exist_ok=True) + json_data = json.load(open(json_path, "r")) + without_dups = {} + + for jobname, times in json_data.items(): + if "multimer" not in jobname: + continue + if len(times) == 3 and times[0] == "dup": + if len(times[2]) == 3 and times[2][0] == "dup": + if len(times[2][2]) == 3 and times[2][2][0] == "dup": + without_dups[jobname] = times[1] + times[2][1] + times[2][2][1] + times[2][2][2] + else: + without_dups[jobname] = times[1] + times[2][1] + times[2][2] + else: + without_dups[jobname] = times[1] + times[2] + else: + without_dups[jobname] = times + + parsed_times = {} + for jobname, times in without_dups.items(): + if "dup" in times: + print(jobname, times) + parsed_times[jobname] = [float(i[:-1]) for i in times] + return parsed_times + + +def main(): + + # load benchmark info + pdb_to_subunits = {} + benchmark_path = os.path.join(DATA_PATH, "benchmark1") + runtimes_folder = os.path.join(benchmark_path, "runtimes") + + for filename in os.listdir(os.path.join(benchmark_path, "pdb_infos")): + jobname = filename.split(".")[0] + if not filename.endswith(".json"): + continue + pdb_to_subunits[jobname] = json.load(open(os.path.join(benchmark_path, "pdb_infos", filename), "rb")) + + print("Benchmark size ", len(pdb_to_subunits), "PDB ids: ", list(pdb_to_subunits.keys())) + + combfold_results = json.load(open(os.path.join(benchmark_path, "combfold_results.json"), "r")) + combfold_results = {k: v for k, v in combfold_results.items() if v is not None and k in pdb_to_subunits} + combfold_assembly_time = {jobname: round(result["took"], 1) for jobname, result in combfold_results.items()} + + simple_afm_durations = get_duration_json(os.path.join(runtimes_folder, "duration_simple.json")) + combfold_afm_durations = get_duration_json(os.path.join(runtimes_folder, "duration_combfold.json")) + + merged_afm_durations = {} + for jobname, times in simple_afm_durations.items(): + jobname = jobname.split("_")[1] + if jobname not in merged_afm_durations: + merged_afm_durations[jobname] = [] + merged_afm_durations[jobname] += times + avg_simple_afm_durations = {k: np.mean(v) for k, v in merged_afm_durations.items() if v} + # print(avg_simple_afm_durations) + print("Average AFM", np.mean(list(avg_simple_afm_durations.values()))) + + avg_combfold_pairs_durations = {k: np.mean(v) for k, v in combfold_afm_durations.items() + if v and len(k.split("_")) == 4} + avg_combfold_groupss_durations = {k: np.mean(v) for k, v in combfold_afm_durations.items() + if v and len(k.split("_")) != 4} + + print("Average CombFold pairs", np.mean(list(avg_combfold_pairs_durations.values()))) + print("Average CombFold groups", np.mean(list(avg_combfold_groupss_durations.values()))) + + combfold_pairs_durations_by_jobname = {} + for af_jobname, avg_model_time in avg_combfold_pairs_durations.items(): + jobname = af_jobname.split("_")[1] + if jobname not in combfold_pairs_durations_by_jobname: + combfold_pairs_durations_by_jobname[jobname] = [] + combfold_pairs_durations_by_jobname[jobname].append(avg_model_time) + + combfold_groups_durations_by_jobname = {} + for af_jobname, avg_model_time in avg_combfold_groupss_durations.items(): + jobname = af_jobname.split("_")[1] + if jobname not in combfold_groups_durations_by_jobname: + combfold_groups_durations_by_jobname[jobname] = [] + combfold_groups_durations_by_jobname[jobname].append(avg_model_time) + + avg_jobname_combfold_pairs_durations = {k: np.mean(v) for k, v in combfold_pairs_durations_by_jobname.items()} + avg_jobname_combfold_groups_durations = {k: np.mean(v) for k, v in combfold_groups_durations_by_jobname.items()} + + print("Average CombFold pairs by jobname", np.mean(list(avg_jobname_combfold_pairs_durations.values()))) + print("Average CombFold groups by jobname", np.mean(list(avg_jobname_combfold_groups_durations.values()))) + + total_combfold_pairs_by_jobname = {} + for af_jobname, avg_model_time in avg_combfold_pairs_durations.items(): + jobname = af_jobname.split("_")[1] + if jobname not in total_combfold_pairs_by_jobname: + total_combfold_pairs_by_jobname[jobname] = 0 + total_combfold_pairs_by_jobname[jobname] += avg_model_time + print("Average Total CombFold pairs", np.mean(list(total_combfold_pairs_by_jobname.values()))) + + total_combfold_groups_by_jobname = {} + for af_jobname, avg_model_time in avg_combfold_groupss_durations.items(): + jobname = af_jobname.split("_")[1] + if jobname not in total_combfold_groups_by_jobname: + total_combfold_groups_by_jobname[jobname] = 0 + total_combfold_groups_by_jobname[jobname] += avg_model_time + print("Average Total CombFold groups", np.mean(list(total_combfold_groups_by_jobname.values()))) + + with open(os.path.join(runtimes_folder, "runtime_summary.csv"), "w") as f: + f.write("PDB ID, #subunits, #unique subunits, AFM runtime, CombFold pairs average, CombFold groups average, " + "CombFold pairs total, CombFold Groups total, CombFold assembly runtime\n") + for jobname in sorted(list(pdb_to_subunits.keys())): + total_chain_num = sum([len(i["chain_names"]) for i in pdb_to_subunits[jobname].values()]) + + f.write(f"{jobname}, {total_chain_num}, {len(pdb_to_subunits[jobname])}, " + f"{avg_simple_afm_durations.get(jobname, '-')}, " + f"{avg_jobname_combfold_pairs_durations.get(jobname, '-')}, " + f"{avg_jobname_combfold_groups_durations.get(jobname, '-')}, " + f"{total_combfold_pairs_by_jobname.get(jobname, '-')}, " + f"{total_combfold_groups_by_jobname.get(jobname, '-')}, " + f"{combfold_assembly_time.get(jobname, '-')}\n") + + unique_subunits = [] + total_combfold_time = [] + for jobname in sorted(list(pdb_to_subunits.keys())): + unique_subunits.append(len(pdb_to_subunits[jobname])) + total_combfold_time.append(total_combfold_pairs_by_jobname.get(jobname, 0) + + total_combfold_groups_by_jobname.get(jobname, 0) + + combfold_assembly_time.get(jobname, 0)) + draw_scatter("Unique subunits", "Runtime (sec)", unique_subunits, total_combfold_time, + os.path.join(OUTPUT_FOLDER, "FigS7.png")) + + +if __name__ == "__main__": + main() \ No newline at end of file diff --git a/scripts/prepare_fastas.py b/scripts/prepare_fastas.py new file mode 100644 index 0000000000000000000000000000000000000000..7815473209ab7768e203f752540e2cf2c8dc0cb7 --- /dev/null +++ b/scripts/prepare_fastas.py @@ -0,0 +1,144 @@ +import argparse +import os +from collections import defaultdict +from typing import List, Optional, Dict, Tuple +import Bio.PDB +import Bio.SeqUtils +import numpy as np +import scipy.spatial.distance + +from libs.utils_classes import SubunitsInfo, SubunitName, read_subunits_info, INTERFACE_MIN_ATOM_DIST + + +def save_fasta(subunit_names: List[str], subunits_info: SubunitsInfo, output_folder: str): + output_path = os.path.join(output_folder, "_".join(subunit_names) + ".fasta") + with open(output_path, "w") as f: + f.write(f">{'_'.join(subunit_names)}\n") + f.write(":".join([subunits_info[subunit_name].sequence for subunit_name in subunit_names]) + "\n") + + +def get_fastas_for_pairs(subunits_info: SubunitsInfo, output_folder: str, max_af_size: int): + all_subunits_names = sorted(list(subunits_info.keys())) + for i in range(len(all_subunits_names)): + start_from = i if len(subunits_info[all_subunits_names[i]].chain_names) > 1 else i + 1 + for j in range(start_from, len(all_subunits_names)): + subunit_i, subunit_j = subunits_info[all_subunits_names[i]], subunits_info[all_subunits_names[j]] + assert len(subunit_i.sequence) + len(subunit_j.sequence) <= max_af_size, \ + f"Subunits too long to do all alphafold pairs, joined size of {subunit_i.name} {subunit_j.name} is " \ + f"larger than AlphaFold max size {max_af_size}. You can divide large subunits into smaller ones," \ + f"or, use a GPU with more memory, and increase --max-af-size." + save_fasta([all_subunits_names[i], all_subunits_names[j]], subunits_info, output_folder) + + +def score_pdb_pair(pair_path: str, names_by_sequences: Dict[str, str]) -> Optional[Tuple[Tuple[str, str], float]]: + pdb_parser = Bio.PDB.PDBParser(QUIET=True) + pdb_struct = pdb_parser.get_structure("p", pair_path) + if len(list(pdb_struct)) > 1: + return None + model = next(iter(pdb_struct)) + if len(list(model)) != 2: + return None + chains = list(model.get_chains()) + chain1_seq = "".join([Bio.SeqUtils.seq1(res.get_resname()) for res in chains[0].get_residues()]) + chain2_seq = "".join([Bio.SeqUtils.seq1(res.get_resname()) for res in chains[1].get_residues()]) + if chain1_seq not in names_by_sequences or chain2_seq not in names_by_sequences: + return None + chain1_name = names_by_sequences[chain1_seq] + chain2_name = names_by_sequences[chain2_seq] + print("found pair", chain1_name, chain2_name, os.path.basename(pair_path)) + + chain1_res = list(chains[0].get_residues()) + chain2_res = list(chains[1].get_residues()) + chain1_ca = np.array([res["CA"].get_coord() for res in chain1_res]) + chain2_ca = np.array([res["CA"].get_coord() for res in chain2_res]) + + close_residues = np.argwhere(scipy.spatial.distance.cdist(chain1_ca, chain2_ca) < INTERFACE_MIN_ATOM_DIST) + if len(close_residues) == 0: + return None + + chain1_interface, chain2_interface = set(), set() + for i, j in close_residues: + chain1_interface.add(i) + chain2_interface.add(j) + + bfactors = [chain1_res[i]["CA"].get_bfactor() for i in chain1_interface] + \ + [chain2_res[i]["CA"].get_bfactor() for i in chain2_interface] + return (chain1_name, chain2_name), sum(bfactors) / len(bfactors) + + +def get_job_length(subunit_names, subunits_info): + return sum([len(subunits_info[subunit_name].sequence) for subunit_name in subunit_names]) + + +def get_fastas_for_groups(subunits_info: SubunitsInfo, output_folder: str, max_af_size: int, pairs_folder: str): + groups_jobs = set() + + names_by_sequences = {s.sequence: s.name for s in subunits_info.values()} + + best_for_subunit: Dict[SubunitName, Dict[SubunitName, float]] = defaultdict(dict) + pairs_to_use = [os.path.join(pairs_folder, i) for i in os.listdir(pairs_folder) if i.endswith(".pdb")] + for pair_path in pairs_to_use: + score_result = score_pdb_pair(pair_path, names_by_sequences) + if score_result is None: + continue + (subunit1, subunit2), score = score_result + best_for_subunit[subunit1][subunit2] = max(best_for_subunit[subunit1].get(subunit2, 0), score) + best_for_subunit[subunit2][subunit1] = max(best_for_subunit[subunit2].get(subunit1, 0), score) + + for subunit_name, subunit_info in subunits_info.items(): + sorted_best_for_subunit = sorted(best_for_subunit[subunit_name].keys(), + key=lambda x: best_for_subunit[subunit_name][x], reverse=True) + + print("best for", subunit_name, best_for_subunit[subunit_name]) + # with repetitions + job = [subunit_name, sorted_best_for_subunit[0]] + for i in range(3, 6): + for subunit_to_add in sorted_best_for_subunit: + if job.count(subunit_to_add) < len(subunits_info[subunit_to_add].chain_names) \ + and get_job_length(job + [subunit_to_add], subunits_info) <= max_af_size: + job.append(subunit_to_add) + break + if len(job) != i: + break + groups_jobs.add(tuple(sorted(job))) + + # without repetitions + job = [subunit_name, sorted_best_for_subunit[0]] + for subunit_to_add in sorted_best_for_subunit[1:]: + job.append(subunit_to_add) + if get_job_length(job, subunits_info) > max_af_size: + break + if len(job) > 5: + break + groups_jobs.add(tuple(sorted(job))) + + for job in groups_jobs: + save_fasta(list(job), subunits_info, output_folder) + + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument("--stage", type=str, choices=["pairs", "groups"], default="pairs") + parser.add_argument("subunits_json", type=str) + parser.add_argument("--output-fasta-folder", type=str) + parser.add_argument("--max-af-size", type=int, default=1800) + parser.add_argument("--input-pairs-results", type=str, default="") + args = parser.parse_args() + + subunits_info = read_subunits_info(args.subunits_json) + + if os.path.exists(args.output_fasta_folder): + print("Output folder already exists, exiting") + return + os.makedirs(args.output_fasta_folder, exist_ok=True) + + if args.stage == "pairs": + get_fastas_for_pairs(subunits_info, args.output_fasta_folder, args.max_af_size) + elif args.stage == "groups": + assert args.input_pairs_results != "" and os.path.isdir(args.input_pairs_results), \ + "When running stage=groups, must supply pairs results folder with --input-pairs-results" + get_fastas_for_groups(subunits_info, args.output_fasta_folder, args.max_af_size, args.input_pairs_results) + + +if __name__ == "__main__": + main() diff --git a/scripts/run_on_pdbs.py b/scripts/run_on_pdbs.py new file mode 100644 index 0000000000000000000000000000000000000000..7801c5dec8373f6824d2569c92fa1f3e47902ab0 --- /dev/null +++ b/scripts/run_on_pdbs.py @@ -0,0 +1,444 @@ +import dataclasses +import os +import shutil +import subprocess +import sys +from collections import defaultdict +from typing import Dict, List, Tuple, Optional +import numpy as np +import scipy.spatial.distance + +import Bio.SeqUtils +import Bio.PDB, Bio.PDB.Residue + +from libs.prepare_complex import create_complexes +from libs.utils_classes import read_subunits_info, SubunitName, SubunitsInfo, INTERFACE_MIN_ATOM_DIST +from libs.utils_pdb import get_pdb_model_readonly, copy_pdb_set_start_offset, copy_pdb_rename_chain + + +THIS_SCRIPT_PATH = os.path.abspath(__file__) +BASE_PATH = os.path.dirname(THIS_SCRIPT_PATH) +REPO_ROOT = os.path.abspath(os.path.join(BASE_PATH, "..")) + +BINARY_PATH = os.path.join(REPO_ROOT, "model", "CombinatorialAssembler") +AF2TRANS_BIN_PATH = os.path.join(BINARY_PATH, "AF2trans.out") +COMB_ASSEMBLY_BIN_PATH = os.path.join(BINARY_PATH, "CombinatorialAssembler.out") + + +# In most cases PartialSubunit will be the complete subunit, but this allows to input PDBs of interactions with only the +# interfaces between subunits. +@dataclasses.dataclass +class PartialSubunit: + subunit_name: str + pdb_path: str + chain_id: str + start_residue_id: int # inclusive + end_residue_id: int # inclusive + subunit_start_sequence_id: int + is_complete: bool = False + + +@dataclasses.dataclass +class TransformationInfo: + subunit_names: Tuple[str, str] + pdb_path: str + pdb_chain_ids: Tuple[str, str] + rep_imposed_rmsds: Tuple[float, float] + transformation_numbers: str + score: float + + +def get_chain_to_seq(pdb_path: str, use_seqres: bool = True) -> Dict[str, str]: + if use_seqres: + chain_to_seq = {str(record.id): str(record.seq) for record in Bio.SeqIO.parse(pdb_path, 'pdb-seqres')} + if len(chain_to_seq) > 0: + return chain_to_seq + + model = get_pdb_model_readonly(pdb_path) + chain_to_seq = {} + for chain in model.get_chains(): + res_id_to_res = {res.get_id()[1]: res for res in chain.get_residues() if "CA" in res} + if len(res_id_to_res) == 0: + print("skipping empty chain", chain.get_id()) + continue + chain_to_seq[chain.get_id()] = "" + for i in range(1, max(res_id_to_res) + 1): + if i in res_id_to_res: + chain_to_seq[chain.get_id()] += Bio.SeqUtils.seq1(res_id_to_res[i].get_resname()) + else: + chain_to_seq[chain.get_id()] += "X" + return chain_to_seq + + +def _get_partial_subunit_residues(partial_subunit: PartialSubunit) -> List[Bio.PDB.Residue.Residue]: + pdb_model = get_pdb_model_readonly(partial_subunit.pdb_path) + return [res for res in pdb_model[partial_subunit.chain_id] if + partial_subunit.start_residue_id <= res.id[1] <= partial_subunit.end_residue_id] + + +def extract_partial_subunit(partial_subunit: PartialSubunit, output_path: str): + pdb_parser = Bio.PDB.PDBParser(QUIET=True) + pdb_struct = pdb_parser.get_structure("original_pdb", partial_subunit.pdb_path) + assert len(list(pdb_struct)) == 1, "can't extract if more than one model" + model = next(iter(pdb_struct)) + chains = list(model.get_chains()) + assert len([c for c in chains if c.id == partial_subunit.chain_id]) == 1, f"Missing: {partial_subunit.chain_id}" + for chain in chains: + if chain.id != partial_subunit.chain_id: + model.detach_child(chain.id) + + res_to_keep = _get_partial_subunit_residues(partial_subunit) + + res_to_remove = [res for res in model.get_residues() if res not in res_to_keep] + for res in res_to_remove: + res.parent.detach_child(res.id) + + io = Bio.PDB.PDBIO() + io.set_structure(pdb_struct) + io.save(output_path) + + +def extract_partial_from_representative(partial_subunit: PartialSubunit, representative_subunits_path: str, + output_folder: str, subunits_info: SubunitsInfo) -> str: + subunit_info = subunits_info[partial_subunit.subunit_name] + start_res_id = partial_subunit.subunit_start_sequence_id + subunit_info.start_res + end_res_id = start_res_id + (partial_subunit.end_residue_id - partial_subunit.start_residue_id) + + output_pdb_path = os.path.join(output_folder, f"{partial_subunit.subunit_name}_{start_res_id}_" + f"{end_res_id}.pdb") + if os.path.exists(output_pdb_path): + return output_pdb_path + + chain_name, ident_subunit_name = subunit_info.chain_names[0], subunit_info.get_chained_names()[0] + rep_subunit_path = os.path.join(representative_subunits_path, f"{ident_subunit_name}.pdb") + + rep_partial_subunit = PartialSubunit(subunit_name=subunit_info.name, + pdb_path=rep_subunit_path, + chain_id=chain_name, + start_residue_id=start_res_id, + end_residue_id=end_res_id, + subunit_start_sequence_id=0) # subunit_start_sequence_id is ignored + extract_partial_subunit(rep_partial_subunit, output_pdb_path) + return output_pdb_path + + +def score_transformation(pdb_path1: str, pdb_path2: str) -> Optional[float]: + pdb_parser = Bio.PDB.PDBParser(QUIET=True) + model1 = next(iter(pdb_parser.get_structure("pdb1", pdb_path1))) + model2 = next(iter(pdb_parser.get_structure("pdb2", pdb_path2))) + chains1, chains2 = list(model1.get_chains()), list(model2.get_chains()) + assert len(chains1) == len(chains2) == 1, "can't extract if more than one chain" + chain1, chain2 = chains1[0], chains2[0] + + chain1_res = [res for res in chain1.get_residues()] + chain2_res = [res for res in chain2.get_residues()] + + chain1_ca = np.array([res["CA"].get_coord() for res in chain1_res]) + chain2_ca = np.array([res["CA"].get_coord() for res in chain2_res]) + + close_residues = np.argwhere(scipy.spatial.distance.cdist(chain1_ca, chain2_ca) < INTERFACE_MIN_ATOM_DIST) + if len(close_residues) == 0: + print("Skipping transformation, missing interface between", + os.path.basename(pdb_path1)[8:-4], os.path.basename(pdb_path2)[8:-4]) + return None + + chain1_interface, chain2_interface = set(), set() + for i, j in close_residues: + chain1_interface.add(i) + chain2_interface.add(j) + + bfactors = [chain1_res[i]["CA"].get_bfactor() for i in chain1_interface] + \ + [chain2_res[i]["CA"].get_bfactor() for i in chain2_interface] + return sum(bfactors) / len(bfactors) + + +def get_transformation_from_partials(partial_subunit1: PartialSubunit, partial_subunit2: PartialSubunit, + representative_subunits_path: str, temp_folder: str, + subunits_info: SubunitsInfo) -> Optional[TransformationInfo]: + rep_struct1_path = extract_partial_from_representative(partial_subunit1, representative_subunits_path, + temp_folder, subunits_info) + rep_struct2_path = extract_partial_from_representative(partial_subunit2, representative_subunits_path, + temp_folder, subunits_info) + + sample_struct1_path = os.path.join(temp_folder, f"sample1_{partial_subunit1.subunit_name}.pdb") + extract_partial_subunit(partial_subunit1, sample_struct1_path) + + sample_struct2_path = os.path.join(temp_folder, f"sample2_{partial_subunit2.subunit_name}.pdb") + extract_partial_subunit(partial_subunit2, sample_struct2_path) + + score = score_transformation(sample_struct1_path, sample_struct2_path) + if score is None: + return None + + af2trans_output = subprocess.check_output([AF2TRANS_BIN_PATH, rep_struct1_path, rep_struct2_path, + sample_struct1_path, sample_struct2_path]).decode() + assert af2trans_output.count(" | ") == 3, f"Unexpected output from AF2mer2trans {af2trans_output}" + + _, su1_desc, su2_desc, trans_nums = af2trans_output.split(" | ") + rep_imposed_rmsds = (float(su1_desc.split("_")[0]), float(su2_desc.split("_")[0])) + + return TransformationInfo( + subunit_names=(partial_subunit1.subunit_name, partial_subunit2.subunit_name), + pdb_path=partial_subunit1.pdb_path, + pdb_chain_ids=(partial_subunit1.chain_id, partial_subunit2.chain_id), + transformation_numbers=trans_nums, + rep_imposed_rmsds=rep_imposed_rmsds, + score=score + ) + + +def get_pdb_to_partial_subunits(pdbs_folder: str, subunits_info: SubunitsInfo) -> Dict[str, List[PartialSubunit]]: + pdb_path_to_partial_subunits: Dict[str, List[PartialSubunit]] = {} + + # for each pdb in folder + for pdb_filename in os.listdir(pdbs_folder): + if not pdb_filename.endswith(".pdb"): + continue + pdb_path = os.path.join(pdbs_folder, pdb_filename) + + partial_subunits: List[PartialSubunit] = [] + chain_to_seq = get_chain_to_seq(pdb_path, use_seqres=False) + for chain_id, chain_seq in chain_to_seq.items(): + for subunit_info in subunits_info.values(): + subunit_seq = subunit_info.sequence + if subunit_seq in chain_seq: + print(f"found full {subunit_info.name} in {pdb_filename} chain {chain_id}") + start_res_id = chain_seq.index(subunit_seq) + 1 + end_res_id = start_res_id + len(subunit_seq) - 1 + partial_subunits.append(PartialSubunit(subunit_name=subunit_info.name, + pdb_path=pdb_path, + chain_id=chain_id, + start_residue_id=start_res_id, + end_residue_id=end_res_id, + subunit_start_sequence_id=0, + is_complete=True) + ) + elif chain_seq in subunit_seq: + start_residue_id = 1 + end_residue_id = len(chain_seq) + print(f"found partial {subunit_info.name} in {pdb_filename} chain {chain_id}" + f"{(end_residue_id - start_residue_id + 1)}/{len(subunit_seq)}") + partial_subunits.append(PartialSubunit(subunit_name=subunit_info.name, + pdb_path=pdb_path, + chain_id=chain_id, + start_residue_id=start_residue_id, + end_residue_id=end_residue_id, + subunit_start_sequence_id=subunit_seq.index(chain_seq), + is_complete=False) + ) + else: + min_match_length = 10 + start_ind = 0 + while start_ind < len(chain_seq) - min_match_length: + if chain_seq[start_ind] == "X": + start_ind += 1 + continue + end_ind = start_ind + min_match_length + while len(chain_seq[start_ind:end_ind].replace("X", "")) < min_match_length: + end_ind += 1 + if end_ind >= len(chain_seq): + end_ind += 1 + break + if end_ind >= len(chain_seq): + break + + if chain_seq[start_ind:end_ind] not in subunit_seq: + start_ind += 1 + continue + while end_ind < len(chain_seq) and chain_seq[start_ind:end_ind] in subunit_seq: + end_ind += 1 + if chain_seq[start_ind:end_ind] not in subunit_seq: + end_ind -= 1 + + start_residue_id = start_ind + 1 # get_chain_seq function is 0-based, while res_id is 1-based + end_residue_id = end_ind + 1 + + subunit_start_ind = subunit_seq.index(chain_seq[start_ind:end_ind]) + print(f"found small partial {subunit_info.name} in {pdb_filename} chain {chain_id} " + f"starting at index {start_ind} to {end_ind} (on subunit {subunit_start_ind})" + f"length {(end_ind - start_ind)}/{len(subunit_seq)}") + partial_subunits.append(PartialSubunit(subunit_name=subunit_info.name, + pdb_path=pdb_path, + chain_id=chain_id, + start_residue_id=start_residue_id, + end_residue_id=end_residue_id - 1, # inclusive index + subunit_start_sequence_id=subunit_start_ind, + is_complete=False) + ) + start_ind = end_ind + + # print(f"found {len(partial_subunits)} partial subunits in {pdb_filename}") + partial_subunits = sorted(partial_subunits, key=lambda x: (x.subunit_name, x.chain_id, x.start_residue_id)) + pdb_path_to_partial_subunits[pdb_path] = partial_subunits + return pdb_path_to_partial_subunits + + +def extract_representative_subunits(pdb_path_to_partial_subunits: Dict[str, List[PartialSubunit]], + subunits_info: SubunitsInfo, representative_subunits_path: str): + rep_structs: Dict[SubunitName, Tuple[float, PartialSubunit]] = {} + for pdb_path, partial_subunits in pdb_path_to_partial_subunits.items(): + for partial_subunit in partial_subunits: + if not partial_subunit.is_complete: + continue + subunit_residues = _get_partial_subunit_residues(partial_subunit) + plddt_score = sum([res["CA"].get_bfactor() for res in subunit_residues]) / len(subunit_residues) + if rep_structs.get(partial_subunit.subunit_name, (-1, None))[0] < plddt_score: + rep_structs[partial_subunit.subunit_name] = (plddt_score, partial_subunit) + assert len(rep_structs) == len(subunits_info), "missing rep subunits for" + \ + str(set(subunits_info.keys()) - set(rep_structs.keys())) + for subunit_name, (plddt_score, partial_subunit) in rep_structs.items(): + print(f"rep {subunit_name} has plddt score {plddt_score}") + subunit_info = subunits_info[subunit_name] + rep_struct_path = os.path.join(representative_subunits_path, f"{subunit_name}.pdb") + print("extracting partial subunit to", partial_subunit) + extract_partial_subunit(partial_subunit, rep_struct_path) + copy_pdb_set_start_offset(rep_struct_path, subunit_info.start_res, rep_struct_path) + for chain_name, ident_subunit_name in zip(subunit_info.chain_names, subunit_info.get_chained_names()): + copy_pdb_rename_chain(rep_struct_path, chain_name, + os.path.join(representative_subunits_path, f"{ident_subunit_name}.pdb")) + os.remove(rep_struct_path) + + +def extract_transformations(pdb_path_to_partial_subunits: Dict[str, List[PartialSubunit]], subunits_info: SubunitsInfo, + representative_subunits_path: str, transformations_path: str): + temp_folder = os.path.join(transformations_path, "temp_transformations") + transformations_by_pdb_path: Dict[str, List[TransformationInfo]] = {} + for pdb_path, partial_subunits in pdb_path_to_partial_subunits.items(): + print("- Extracting pairwise transformations from file", pdb_path) + if os.path.exists(temp_folder): + print("removing temp folder") + shutil.rmtree(temp_folder) + os.makedirs(temp_folder) + transformations_by_pdb_path[pdb_path] = [] + for partial_subunit_ind_i in range(len(partial_subunits)): + partial_subunit1 = partial_subunits[partial_subunit_ind_i] + + for partial_subunit_ind_j in range(partial_subunit_ind_i + 1, len(partial_subunits)): + partial_subunit2 = partial_subunits[partial_subunit_ind_j] + + transformation_info = get_transformation_from_partials(partial_subunit1, partial_subunit2, + representative_subunits_path, temp_folder, + subunits_info) + if transformation_info is not None: + transformations_by_pdb_path[pdb_path].append(transformation_info) + shutil.rmtree(temp_folder) + + transformations_by_subunit_pair: Dict[Tuple[str, str], List[TransformationInfo]] = defaultdict(list) + for pdb_path, transformations in transformations_by_pdb_path.items(): + for transformation in transformations: + transformations_by_subunit_pair[transformation.subunit_names].append(transformation) + + for (subunit_name1, subunit_name2), transformations in transformations_by_subunit_pair.items(): + print(f"found {len(transformations)} transformations between {subunit_name1} and {subunit_name2}") + transformations = sorted(transformations, key=lambda x: x.score, reverse=True) + output_file_path = os.path.join(transformations_path, f"tmp_{subunit_name1}_plus_{subunit_name2}") + + with open(output_file_path, "w") as f: + for i, transformation in enumerate(transformations): + description = f"{transformation.rep_imposed_rmsds[0]}_{transformation.rep_imposed_rmsds[1]}_" \ + f"{transformation.pdb_chain_ids[0]}_{transformation.pdb_chain_ids[1]}_" \ + f"{os.path.basename(transformation.pdb_path)}" + f.write(f"{i + 1} | {transformation.score} | {description} | {transformation.transformation_numbers}\n") + + aliases_c1 = subunits_info[subunit_name1].get_chained_names() + aliases_c2 = subunits_info[subunit_name2].get_chained_names() + + for c1 in range(len(aliases_c1)): + start_from = c1 + 1 if subunit_name1 == subunit_name2 else 0 + for c2 in range(start_from, len(aliases_c2)): + alias_output_path = os.path.join(transformations_path, f"{aliases_c1[c1]}_plus_{aliases_c2[c2]}") + shutil.copy(output_file_path, alias_output_path) + os.remove(output_file_path) + + +def run_combfold(representative_subunits_path: str, subunits_info: SubunitsInfo, transformations_path: str, + crosslinks_path: Optional[str], output_path: str, output_cif: bool = False, + max_results_number: int = 5, subunits_group1: Optional[List[str]] = None,): + # prepare and run assembly + with open(os.path.join(representative_subunits_path, "chain.list"), "w") as f: + sorted_all_subunits = sorted(sum([i.get_chained_names() for i in subunits_info.values()], [])) + for chained_subunit_name in sorted_all_subunits: + if subunits_group1 is not None and chained_subunit_name in subunits_group1: + f.write(f"{chained_subunit_name}.pdb 1\n") + else: + f.write(f"{chained_subunit_name}.pdb\n") + os.chdir(representative_subunits_path) + if crosslinks_path is not None: + shutil.copy(crosslinks_path, os.path.join(representative_subunits_path, "xlink_consts.txt")) + else: + open("xlink_consts.txt", "w").close() + + subprocess.run(f"{COMB_ASSEMBLY_BIN_PATH} chain.list {transformations_path}/ 900 100 xlink_consts.txt " + f"-b 0.05 -t 80 > output.log 2>&1", shell=True) + print("--- Finished combinatorial assembly, writing output models") + + # build pdbs from assembly output + clusters_path = os.path.join(representative_subunits_path, "output_clustered.res") + if not os.path.exists(clusters_path): + print(f"Could not assemble, exiting") + return + assembled_files = create_complexes(clusters_path, first_result=0, last_result=max_results_number, + output_folder=os.path.join(output_path, "assembled_results"), + output_cif=output_cif) + + confidence = [] + for result_as_str in open(clusters_path, "r").read().split("\n")[:len(assembled_files)]: + if not result_as_str.strip(): + continue + splitted_result = result_as_str.split(" ") + confidence.append(float(splitted_result[splitted_result.index("weightedTransScore") + 1])) + + with open(os.path.join(output_path, "assembled_results", "confidence.txt"), "w") as f: + for filename, c in zip(assembled_files, confidence): + f.write(f"{filename} {c}\n") + + print(f"--- Assembled {len(assembled_files)} complexes, confidence: {min(confidence)}-{max(confidence)}") + + +def run_on_pdbs_folder(subunits_json_path: str, pdbs_folder: str, output_path: str, + crosslinks_path: Optional[str] = None, output_cif: bool = False, max_results_number: int = 5): + pdbs_folder = os.path.abspath(pdbs_folder) + output_path = os.path.abspath(output_path) + + if not os.path.exists(COMB_ASSEMBLY_BIN_PATH): + print(f"combinatorial assembly binary not found at {COMB_ASSEMBLY_BIN_PATH}, compile it by: \n" + f"cd {os.path.dirname(COMB_ASSEMBLY_BIN_PATH)} && make") + return + + if os.path.exists(output_path) and os.listdir(output_path): + print(f"output path {output_path} is not empty, exiting") + return + + subunits_info: SubunitsInfo = read_subunits_info(subunits_json_path) + + # representative_subunits_path is also the assembly algorithm output path + representative_subunits_path = os.path.join(output_path, "_unified_representation", "assembly_output") + transformations_path = os.path.join(output_path, "_unified_representation", "transformations") + os.makedirs(representative_subunits_path, exist_ok=True) + os.makedirs(transformations_path, exist_ok=True) + + print("--- Searching for subunits in supplied PDB files") + pdb_path_to_partial_subunits = get_pdb_to_partial_subunits(pdbs_folder, subunits_info) + + print("--- Extracting representative subunits (for each subunit, its best scored model in the PDBs folder)") + extract_representative_subunits(pdb_path_to_partial_subunits, subunits_info, representative_subunits_path) + + print("--- Extracting pairwise transformations between subunits (from each PDB file with 2 or more subunits)") + extract_transformations(pdb_path_to_partial_subunits, subunits_info, representative_subunits_path, + transformations_path) + + print("--- Finished building unified representation") + + print("--- Running combinatorial assembly algorithm, may take a while") + run_combfold(representative_subunits_path, subunits_info, transformations_path, crosslinks_path, output_path, + output_cif, max_results_number) + + +if __name__ == '__main__': + if len(sys.argv) == 4: + run_on_pdbs_folder(os.path.abspath(sys.argv[1]), os.path.abspath(sys.argv[2]), os.path.abspath(sys.argv[3])) + elif len(sys.argv) == 5: + run_on_pdbs_folder(os.path.abspath(sys.argv[1]), os.path.abspath(sys.argv[2]), os.path.abspath(sys.argv[3]), + crosslinks_path=os.path.abspath(sys.argv[4])) + else: + print("usage: